Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10464. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_ IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(3,4)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=3,102=4/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=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=200,44=3,71=1,101=3,102=4/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=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=200,44=3,71=1,101=3,102=4/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75949 1.79928 0. C -0.66512 3.0433 0.6881 C -1.74037 3.01621 1.56204 C -2.60694 2.0377 0.99295 C -0.57174 0.46807 0.61901 H -0.62344 1.77118 -1.08749 H 0.02651 3.83741 0.46829 H -1.88087 3.51002 2.51149 O -0.89695 -0.60126 0.14354 O 0.10134 0.56474 1.81022 C 0.29717 -0.67407 2.55045 H 1.10313 -0.41146 3.2439 H -0.63472 -0.907 3.07695 H 0.58215 -1.48793 1.87506 H -3.02124 2.15503 -0.01019 C -3.39504 1.17584 1.91718 O -4.10353 0.09996 1.42467 O -3.50657 1.34306 3.11058 C -4.01893 -0.27843 0.03197 H -4.40563 0.51765 -0.60629 H -2.98836 -0.56486 -0.22265 H -4.67545 -1.15969 -0.00274 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 = 200 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 -0.759494 1.799277 0.000000 2 6 0 -0.665118 3.043300 0.688100 3 6 0 -1.740367 3.016206 1.562044 4 6 0 -2.606938 2.037699 0.992953 5 6 0 -0.571736 0.468073 0.619011 6 1 0 -0.623440 1.771179 -1.087489 7 1 0 0.026505 3.837411 0.468286 8 1 0 -1.880869 3.510018 2.511492 9 8 0 -0.896955 -0.601258 0.143537 10 8 0 0.101340 0.564736 1.810219 11 6 0 0.297167 -0.674066 2.550448 12 1 0 1.103131 -0.411457 3.243900 13 1 0 -0.634720 -0.907002 3.076948 14 1 0 0.582154 -1.487928 1.875064 15 1 0 -3.021240 2.155029 -0.010190 16 6 0 -3.395036 1.175838 1.917175 17 8 0 -4.103527 0.099964 1.424665 18 8 0 -3.506566 1.343064 3.110582 19 6 0 -4.018930 -0.278432 0.031971 20 1 0 -4.405635 0.517650 -0.606294 21 1 0 -2.988365 -0.564860 -0.222648 22 1 0 -4.675448 -1.159692 -0.002739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424774 0.000000 3 C 2.209753 1.385883 0.000000 4 C 2.110888 2.207903 1.425583 0.000000 5 C 1.480045 2.577846 2.957700 2.597230 0.000000 6 H 1.096327 2.184661 3.133312 2.886786 2.147766 7 H 2.234072 1.075766 2.234395 3.232532 3.425354 8 H 3.239091 2.240677 1.079371 2.236260 3.814281 9 O 2.408748 3.692303 3.976123 3.257245 1.214624 10 O 2.354149 2.826639 3.076228 3.189406 1.371624 11 C 3.706581 4.267686 4.329734 4.267703 2.406226 12 H 4.345067 4.646952 4.760567 4.982945 3.235552 13 H 4.099649 4.616536 4.348442 4.111440 2.817136 14 H 4.015171 4.847329 5.077333 4.835129 2.595202 15 H 2.289576 2.613034 2.203221 1.091654 3.040030 16 C 3.318180 3.528525 2.500200 1.489325 3.187034 17 O 4.012467 4.585675 3.756044 2.486156 3.641172 18 O 4.174956 4.102810 2.883892 2.403373 3.948007 19 C 3.865465 4.765760 4.288078 2.877789 3.575616 20 H 3.912097 4.695299 4.248309 2.846656 4.025247 21 H 3.256775 4.386999 4.191260 2.897669 2.759608 22 H 4.908177 5.850226 5.338667 3.936171 4.458323 6 7 8 9 10 6 H 0.000000 7 H 2.666867 0.000000 8 H 4.190150 2.814241 0.000000 9 O 2.686763 4.545330 4.845399 0.000000 10 O 3.221416 3.537907 3.618787 2.265825 0.000000 11 C 4.478987 4.976151 4.717194 2.687833 1.456337 12 H 5.148386 5.188067 4.981831 3.694404 2.002993 13 H 4.951294 5.454520 4.624142 2.960937 2.076632 14 H 4.566394 5.535974 5.608118 2.443795 2.109222 15 H 2.656569 3.513986 3.081448 3.483294 3.948851 16 C 4.130881 4.570579 2.845050 3.541789 3.550990 17 O 4.605962 5.651578 4.213059 3.523508 4.248008 18 O 5.110724 5.068144 2.774435 4.403841 3.913275 19 C 4.121098 5.787580 5.007163 3.140604 4.566150 20 H 4.013463 5.640869 5.004927 3.758329 5.114154 21 H 3.434807 5.380225 5.030576 2.123538 3.867145 22 H 5.117173 6.877592 5.994766 3.822336 5.392418 11 12 13 14 15 11 C 0.000000 12 H 1.095179 0.000000 13 H 1.095388 1.814818 0.000000 14 H 1.095323 1.817669 1.806317 0.000000 15 H 5.056923 5.846913 4.960034 5.459832 0.000000 16 C 4.177983 4.951082 3.647278 4.787010 2.193918 17 O 4.607886 5.538994 3.971982 4.967884 2.730100 18 O 4.341768 4.934108 3.648483 5.124320 3.260989 19 C 5.012778 6.047288 4.595635 5.101945 2.630379 20 H 5.788053 6.784817 5.460376 5.920939 2.225511 21 H 4.300780 5.364777 4.067437 4.242765 2.728372 22 H 5.610837 6.670270 5.086827 5.592518 3.704569 16 17 18 19 20 16 C 0.000000 17 O 1.379141 0.000000 18 O 1.210216 2.178067 0.000000 19 C 2.461329 1.445661 3.517046 0.000000 20 H 2.796859 2.095358 3.912135 1.091178 0.000000 21 H 2.788235 2.097431 3.875452 1.099516 1.824189 22 H 3.283325 1.987790 4.162072 1.099473 1.802929 21 22 21 H 0.000000 22 H 1.802341 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1319074 0.8222375 0.7131689 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5191794456 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.142864864082 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.64D-04 Max=6.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=2.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.20D-05 Max=3.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.03D-06 Max=5.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.31D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.86D-08 Max=7.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=9.69D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.38D-08 NDo= 69 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 -- -1.18876 -1.18000 -1.13624 -1.12963 -1.11939 Alpha occ. eigenvalues -- -0.98115 -0.94447 -0.93383 -0.89026 -0.80338 Alpha occ. eigenvalues -- -0.76033 -0.71139 -0.68123 -0.64915 -0.63947 Alpha occ. eigenvalues -- -0.61935 -0.60721 -0.60335 -0.58408 -0.54984 Alpha occ. eigenvalues -- -0.54147 -0.53302 -0.52846 -0.52090 -0.50919 Alpha occ. eigenvalues -- -0.48549 -0.48332 -0.43021 -0.42306 -0.41201 Alpha occ. eigenvalues -- -0.40940 -0.38758 -0.38196 Alpha virt. eigenvalues -- -0.05906 -0.00723 0.02260 0.03591 0.04119 Alpha virt. eigenvalues -- 0.04307 0.09063 0.10074 0.12021 0.12249 Alpha virt. eigenvalues -- 0.12677 0.14803 0.15927 0.16489 0.16944 Alpha virt. eigenvalues -- 0.17819 0.17929 0.18464 0.18981 0.19111 Alpha virt. eigenvalues -- 0.19243 0.19437 0.20141 0.20551 0.20743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.059476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284221 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.385326 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822860 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820879 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.537922 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.407953 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.180475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840747 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843695 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.814202 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390256 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.408535 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.455263 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.203429 0.000000 0.000000 0.000000 20 H 0.000000 0.868529 0.000000 0.000000 21 H 0.000000 0.000000 0.828519 0.000000 22 H 0.000000 0.000000 0.000000 0.831549 Mulliken charges: 1 1 C -0.211396 2 C -0.130563 3 C -0.059476 4 C -0.284221 5 C 0.614674 6 H 0.177140 7 H 0.171087 8 H 0.179121 9 O -0.537922 10 O -0.407953 11 C -0.180475 12 H 0.159253 13 H 0.154710 14 H 0.156305 15 H 0.185798 16 C 0.609744 17 O -0.408535 18 O -0.455263 19 C -0.203429 20 H 0.131471 21 H 0.171481 22 H 0.168451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034257 2 C 0.040524 3 C 0.119645 4 C -0.098423 5 C 0.614674 9 O -0.537922 10 O -0.407953 11 C 0.289793 16 C 0.609744 17 O -0.408535 18 O -0.455263 19 C 0.267974 APT charges: 1 1 C -0.211396 2 C -0.130563 3 C -0.059476 4 C -0.284221 5 C 0.614674 6 H 0.177140 7 H 0.171087 8 H 0.179121 9 O -0.537922 10 O -0.407953 11 C -0.180475 12 H 0.159253 13 H 0.154710 14 H 0.156305 15 H 0.185798 16 C 0.609744 17 O -0.408535 18 O -0.455263 19 C -0.203429 20 H 0.131471 21 H 0.171481 22 H 0.168451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034257 2 C 0.040524 3 C 0.119645 4 C -0.098423 5 C 0.614674 9 O -0.537922 10 O -0.407953 11 C 0.289793 16 C 0.609744 17 O -0.408535 18 O -0.455263 19 C 0.267974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8860 Y= 1.8935 Z= -3.2239 Tot= 4.1876 N-N= 4.335191794456D+02 E-N=-7.820807888957D+02 KE=-3.972609768514D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.068 13.182 64.541 -6.620 17.790 76.620 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 -0.000009607 0.000000647 0.000000491 2 6 -0.000002930 0.000000935 0.000007862 3 6 0.000001777 0.000008947 -0.000003039 4 6 0.000013875 -0.000010398 -0.000003118 5 6 -0.000008132 -0.000000194 0.000004069 6 1 0.000002042 -0.000000686 -0.000000482 7 1 -0.000000706 0.000000500 -0.000001925 8 1 0.000000980 -0.000000923 0.000001074 9 8 0.000001253 0.000000314 -0.000001489 10 8 0.000005436 -0.000000437 -0.000003844 11 6 -0.000002878 0.000000059 0.000001875 12 1 -0.000000092 0.000000062 0.000000166 13 1 0.000000137 0.000000131 -0.000000283 14 1 0.000000116 -0.000000138 0.000000126 15 1 0.000001859 -0.000000478 -0.000000711 16 6 -0.000007622 0.000005463 -0.000001384 17 8 0.000002896 -0.000004527 0.000001816 18 8 0.000002495 -0.000001903 -0.000000399 19 6 -0.000000199 0.000002879 -0.000001701 20 1 -0.000000476 -0.000000085 0.000000210 21 1 -0.000000240 0.000000307 0.000000520 22 1 0.000000017 -0.000000477 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013875 RMS 0.000003632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 4 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1760 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062645 0.874256 -1.251087 2 6 0 1.174090 2.123387 -0.561110 3 6 0 0.100949 2.099665 0.306057 4 6 0 -0.761106 1.110601 -0.269037 5 6 0 1.268107 -0.455380 -0.635366 6 1 0 1.183640 0.848940 -2.340709 7 1 0 1.879033 2.906250 -0.775854 8 1 0 -0.051866 2.599637 1.249748 9 8 0 0.941852 -1.524231 -1.111606 10 8 0 1.940163 -0.357967 0.555279 11 6 0 2.135734 -1.596718 1.295534 12 1 0 2.941627 -1.334194 1.989119 13 1 0 1.203725 -1.829430 1.821923 14 1 0 2.420692 -2.410684 0.620238 15 1 0 -1.199469 1.250247 -1.260001 16 6 0 -1.552618 0.251507 0.660522 17 8 0 -2.265190 -0.822199 0.169185 18 8 0 -1.667443 0.421443 1.853395 19 6 0 -2.180533 -1.201079 -1.223310 20 1 0 -2.567308 -0.404979 -1.861553 21 1 0 -1.149987 -1.487437 -1.478111 22 1 0 -2.837035 -2.082346 -1.258045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431368 0.000000 3 C 2.202541 1.379919 0.000000 4 C 2.084790 2.203640 1.432522 0.000000 5 C 1.479615 2.581549 2.962565 2.589247 0.000000 6 H 1.096612 2.188899 3.121203 2.853476 2.148623 7 H 2.240833 1.075143 2.232195 3.232886 3.419580 8 H 3.236240 2.238077 1.078831 2.242088 3.824803 9 O 2.405574 3.696227 3.981144 3.248435 1.214779 10 O 2.356135 2.826714 3.079736 3.183245 1.370688 11 C 3.707090 4.267443 4.333897 4.262528 2.404954 12 H 4.348191 4.645721 4.763773 4.978607 3.234333 13 H 4.095512 4.615679 4.353361 4.108097 2.816101 14 H 4.017086 4.848443 5.081649 4.828467 2.593879 15 H 2.293166 2.623853 2.205705 1.092553 3.064028 16 C 3.298737 3.525799 2.505118 1.492854 3.183631 17 O 3.996201 4.586770 3.762264 2.487975 3.642259 18 O 4.158873 4.098873 2.887540 2.408548 3.947177 19 C 3.850453 4.769075 4.294069 2.875634 3.576990 20 H 3.896881 4.699133 4.253395 2.845251 4.026970 21 H 3.244207 4.390931 4.197070 2.891866 2.760895 22 H 4.893777 5.853464 5.344846 3.934784 4.459478 6 7 8 9 10 6 H 0.000000 7 H 2.676728 0.000000 8 H 4.181243 2.815216 0.000000 9 O 2.683485 4.540947 4.854869 0.000000 10 O 3.227336 3.525729 3.632890 2.266120 0.000000 11 C 4.484417 4.963191 4.732556 2.687923 1.456273 12 H 5.157907 5.172576 4.998270 3.694552 2.002960 13 H 4.949906 5.443450 4.639023 2.960965 2.076519 14 H 4.574129 5.523789 5.622556 2.443778 2.109211 15 H 2.647298 3.529011 3.071919 3.507849 3.967227 16 C 4.105048 4.570237 2.848361 3.537804 3.547119 17 O 4.581124 5.654114 4.216086 3.523974 4.248479 18 O 5.089394 5.066034 2.778310 4.402873 3.912468 19 C 4.094974 5.792274 5.009259 3.141049 4.566656 20 H 3.983907 5.649153 5.003535 3.758903 5.114742 21 H 3.412997 5.382621 5.035004 2.124022 3.867739 22 H 5.092192 6.881853 5.997263 3.822686 5.392889 11 12 13 14 15 11 C 0.000000 12 H 1.095191 0.000000 13 H 1.095390 1.814805 0.000000 14 H 1.095338 1.817701 1.806352 0.000000 15 H 5.075387 5.863856 4.975743 5.481176 0.000000 16 C 4.174100 4.947510 3.643704 4.782894 2.193309 17 O 4.608326 5.539426 3.972333 4.968322 2.733746 18 O 4.341467 4.933985 3.648428 5.123911 3.255634 19 C 5.013109 6.047639 4.595810 5.102263 2.640612 20 H 5.788441 6.785240 5.460563 5.921342 2.229938 21 H 4.301280 5.365303 4.067818 4.243254 2.746805 22 H 5.611153 6.670589 5.087034 5.592804 3.713194 16 17 18 19 20 16 C 0.000000 17 O 1.379135 0.000000 18 O 1.210376 2.177271 0.000000 19 C 2.460305 1.445599 3.515956 0.000000 20 H 2.796682 2.095052 3.910699 1.091203 0.000000 21 H 2.785639 2.097571 3.874341 1.099522 1.824155 22 H 3.282909 1.987955 4.161486 1.099470 1.802923 21 22 21 H 0.000000 22 H 1.802353 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1317175 0.8235402 0.7134840 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.5820240541 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 3.473295 -1.742880 -2.372123 Rot= 1.000000 -0.000023 -0.000037 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.143148320622 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=6.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.37D-04 Max=2.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.04D-05 Max=3.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.99D-06 Max=5.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.12D-06 Max=9.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.40D-07 Max=2.52D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=6.23D-08 Max=7.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-08 Max=8.90D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.30D-08 NDo= 69 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 -0.006797639 -0.000991487 0.001816099 2 6 0.000574874 0.000999580 0.002239101 3 6 0.001027504 0.002441471 -0.000186968 4 6 0.003137865 -0.001835707 -0.003074474 5 6 0.000664263 -0.000441735 0.000249438 6 1 -0.001068638 0.000008798 0.000155190 7 1 0.000431139 -0.000364355 0.000390785 8 1 -0.000313868 0.000393475 -0.000280430 9 8 0.000271408 -0.000271712 0.000025307 10 8 0.000270266 -0.000132733 0.000102452 11 6 0.000099119 -0.000089069 0.000103694 12 1 0.000006161 -0.000009822 0.000013612 13 1 0.000003839 0.000000798 0.000004809 14 1 0.000007841 -0.000011475 0.000012030 15 1 -0.000493218 0.000567302 0.000430169 16 6 0.001672206 -0.000767529 -0.000620099 17 8 0.000021070 0.000158374 -0.000178508 18 8 0.000452340 0.000444696 -0.001135883 19 6 0.000028500 -0.000082841 -0.000048955 20 1 0.000000715 -0.000005249 -0.000002804 21 1 0.000001162 -0.000003510 -0.000009784 22 1 0.000003090 -0.000007269 -0.000004781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006797639 RMS 0.001204657 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 = 0.000000191 at pt 1 Maximum DWI gradient std dev = 0.021196206 at pt 21 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 = 0.17600 NET REACTION COORDINATE UP TO THIS POINT = 0.17600 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046269 0.871754 -1.246628 2 6 0 1.175154 2.125797 -0.555450 3 6 0 0.103672 2.105549 0.305389 4 6 0 -0.753462 1.106088 -0.275999 5 6 0 1.269710 -0.456452 -0.634696 6 1 0 1.153045 0.849134 -2.337974 7 1 0 1.892682 2.897352 -0.765274 8 1 0 -0.061075 2.611507 1.243047 9 8 0 0.942343 -1.524764 -1.111589 10 8 0 1.940658 -0.358222 0.555454 11 6 0 2.135977 -1.596923 1.295777 12 1 0 2.941790 -1.334475 1.989506 13 1 0 1.203834 -1.829385 1.822045 14 1 0 2.420917 -2.411008 0.620597 15 1 0 -1.215736 1.267343 -1.253356 16 6 0 -1.548554 0.249659 0.659020 17 8 0 -2.265141 -0.821901 0.168858 18 8 0 -1.666617 0.422253 1.851339 19 6 0 -2.180467 -1.201277 -1.223430 20 1 0 -2.567299 -0.405142 -1.861644 21 1 0 -1.149943 -1.487548 -1.478424 22 1 0 -2.836956 -2.082545 -1.258181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437694 0.000000 3 C 2.195336 1.374601 0.000000 4 C 2.058171 2.199423 1.439310 0.000000 5 C 1.479364 2.585195 2.967702 2.581360 0.000000 6 H 1.096790 2.192658 3.109201 2.820024 2.149261 7 H 2.247480 1.074323 2.230209 3.232661 3.413671 8 H 3.232868 2.235792 1.078117 2.247929 3.835268 9 O 2.402568 3.700012 3.986272 3.239652 1.214860 10 O 2.358023 2.826739 3.083378 3.177074 1.369773 11 C 3.707513 4.267185 4.338137 4.257418 2.403709 12 H 4.351208 4.644490 4.767067 4.974309 3.233142 13 H 4.091177 4.614843 4.358246 4.104851 2.815112 14 H 4.019043 4.849496 5.086085 4.821880 2.592552 15 H 2.296346 2.634459 2.207513 1.093127 3.087338 16 C 3.278964 3.523268 2.509827 1.496630 3.180394 17 O 3.979636 4.587938 3.768272 2.490022 3.643408 18 O 4.142367 4.095163 2.890912 2.413929 3.946455 19 C 3.835338 4.772401 4.299962 2.873656 3.578421 20 H 3.881569 4.702951 4.258366 2.843956 4.028730 21 H 3.231623 4.394795 4.202843 2.886169 2.762202 22 H 4.879289 5.856706 5.350904 3.933575 4.460675 6 7 8 9 10 6 H 0.000000 7 H 2.686196 0.000000 8 H 4.171781 2.816421 0.000000 9 O 2.680262 4.536319 4.864144 0.000000 10 O 3.232641 3.513600 3.646781 2.266382 0.000000 11 C 4.489265 4.950317 4.747705 2.688007 1.456231 12 H 5.166705 5.157306 5.014496 3.694697 2.002958 13 H 4.948010 5.432383 4.653682 2.960976 2.076411 14 H 4.581393 5.511657 5.636788 2.443783 2.109223 15 H 2.638640 3.543645 3.061380 3.531751 3.984606 16 C 4.079213 4.569573 2.851667 3.533865 3.543282 17 O 4.556375 5.656230 4.219014 3.524417 4.248906 18 O 5.067846 5.063734 2.782197 4.401873 3.911636 19 C 4.069238 5.796483 5.011252 3.141512 4.567148 20 H 3.954877 5.656847 5.002042 3.759484 5.115294 21 H 3.391558 5.384562 5.039275 2.124527 3.868314 22 H 5.067623 6.885624 5.999648 3.823050 5.393344 11 12 13 14 15 11 C 0.000000 12 H 1.095204 0.000000 13 H 1.095394 1.814792 0.000000 14 H 1.095351 1.817730 1.806392 0.000000 15 H 5.092748 5.879680 4.990204 5.501564 0.000000 16 C 4.170263 4.943972 3.640150 4.778841 2.191718 17 O 4.608736 5.539821 3.972636 4.968749 2.736582 18 O 4.341134 4.933822 3.648317 5.123478 3.249093 19 C 5.013446 6.047993 4.595969 5.102609 2.650601 20 H 5.788821 6.785651 5.460720 5.921766 2.234712 21 H 4.301794 5.365841 4.068195 4.243785 2.764853 22 H 5.611471 6.670906 5.087226 5.593114 3.721576 16 17 18 19 20 16 C 0.000000 17 O 1.379129 0.000000 18 O 1.210518 2.176440 0.000000 19 C 2.459298 1.445531 3.514839 0.000000 20 H 2.796489 2.094737 3.909226 1.091231 0.000000 21 H 2.783065 2.097687 3.873192 1.099524 1.824105 22 H 3.282502 1.988124 4.160868 1.099464 1.802933 21 22 21 H 0.000000 22 H 1.802371 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1315706 0.8248515 0.7137902 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6503245042 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000433 0.000199 0.000144 Rot= 1.000000 -0.000023 -0.000038 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.143988944970 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=6.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=2.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.88D-05 Max=3.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.01D-06 Max=6.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.13D-06 Max=9.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.40D-07 Max=2.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.87D-08 Max=6.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.16D-09 Max=9.99D-08 NDo= 69 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 -0.013409546 -0.001936248 0.003732549 2 6 0.001069279 0.001879013 0.004387166 3 6 0.001974602 0.004748117 -0.000411816 4 6 0.006201938 -0.003528056 -0.005814302 5 6 0.001306055 -0.000892393 0.000487358 6 1 -0.002086960 0.000015627 0.000257861 7 1 0.000885511 -0.000660471 0.000730668 8 1 -0.000623701 0.000788333 -0.000499706 9 8 0.000551068 -0.000578657 0.000030567 10 8 0.000532909 -0.000268796 0.000190664 11 6 0.000207920 -0.000171034 0.000198104 12 1 0.000011890 -0.000019458 0.000026551 13 1 0.000007334 0.000003028 0.000008679 14 1 0.000015785 -0.000022873 0.000024581 15 1 -0.001018504 0.001117495 0.000662494 16 6 0.003337096 -0.001497719 -0.001245552 17 8 0.000061063 0.000339308 -0.000367314 18 8 0.000912910 0.000884766 -0.002262986 19 6 0.000052649 -0.000168574 -0.000098407 20 1 0.000002432 -0.000010756 -0.000006356 21 1 0.000003009 -0.000007619 -0.000021657 22 1 0.000005262 -0.000013033 -0.000009144 ------------------------------------------------------------------- Cartesian Forces: Max 0.013409546 RMS 0.002363742 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 = 0.000001070 at pt 18 Maximum DWI gradient std dev = 0.012936039 at pt 15 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 = 0.17594 NET REACTION COORDINATE UP TO THIS POINT = 0.35195 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029717 0.869342 -1.241918 2 6 0 1.176371 2.128062 -0.549995 3 6 0 0.106149 2.111387 0.304822 4 6 0 -0.745771 1.101755 -0.282964 5 6 0 1.271312 -0.457559 -0.634089 6 1 0 1.122626 0.849335 -2.334776 7 1 0 1.906098 2.888276 -0.754935 8 1 0 -0.070264 2.623247 1.236298 9 8 0 0.942863 -1.525318 -1.111570 10 8 0 1.941149 -0.358472 0.555616 11 6 0 2.136239 -1.597130 1.296018 12 1 0 2.941965 -1.334761 1.989893 13 1 0 1.203951 -1.829329 1.822163 14 1 0 2.421155 -2.411344 0.620965 15 1 0 -1.231579 1.283935 -1.245980 16 6 0 -1.544432 0.247823 0.657482 17 8 0 -2.265069 -0.821574 0.168510 18 8 0 -1.665757 0.423073 1.849230 19 6 0 -2.180403 -1.201486 -1.223555 20 1 0 -2.567262 -0.405305 -1.861746 21 1 0 -1.149903 -1.487669 -1.478752 22 1 0 -2.836891 -2.082740 -1.258311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443829 0.000000 3 C 2.188163 1.369805 0.000000 4 C 2.031247 2.195277 1.445896 0.000000 5 C 1.479355 2.588730 2.972986 2.573592 0.000000 6 H 1.096982 2.196241 3.097334 2.786495 2.149981 7 H 2.254171 1.073511 2.228555 3.232154 3.407663 8 H 3.229194 2.233864 1.077391 2.253754 3.845718 9 O 2.399778 3.703658 3.991477 3.231035 1.214898 10 O 2.359951 2.826679 3.087124 3.170965 1.368904 11 C 3.707964 4.266869 4.342446 4.252428 2.402506 12 H 4.354236 4.643220 4.770456 4.970098 3.232003 13 H 4.086781 4.613983 4.363111 4.101734 2.814154 14 H 4.021111 4.850447 5.090608 4.815430 2.591249 15 H 2.298991 2.644838 2.208886 1.093892 3.109932 16 C 3.258873 3.520806 2.514291 1.500499 3.177128 17 O 3.962842 4.589130 3.774058 2.492245 3.644539 18 O 4.125522 4.091572 2.894003 2.419346 3.945728 19 C 3.820149 4.775721 4.305739 2.871899 3.579837 20 H 3.866157 4.706743 4.263201 2.842818 4.030450 21 H 3.219058 4.398597 4.208563 2.880685 2.763487 22 H 4.864741 5.859935 5.356824 3.932568 4.461860 6 7 8 9 10 6 H 0.000000 7 H 2.695738 0.000000 8 H 4.162009 2.818024 0.000000 9 O 2.677224 4.531537 4.873347 0.000000 10 O 3.237769 3.501449 3.660569 2.266631 0.000000 11 C 4.493915 4.937433 4.762752 2.688082 1.456203 12 H 5.175233 5.142095 5.030632 3.694834 2.002978 13 H 4.945907 5.421277 4.668222 2.960976 2.076300 14 H 4.588530 5.499486 5.650921 2.443781 2.109255 15 H 2.629949 3.558096 3.050265 3.555020 4.001181 16 C 4.053224 4.568706 2.854968 3.529903 3.539386 17 O 4.531540 5.658124 4.221864 3.524867 4.249304 18 O 5.046056 5.061329 2.786046 4.400848 3.910758 19 C 4.043597 5.800452 5.013198 3.142005 4.567638 20 H 3.925959 5.664243 5.000501 3.760076 5.115819 21 H 3.370274 5.386273 5.043486 2.125066 3.868894 22 H 5.043175 6.889145 6.001967 3.823452 5.393801 11 12 13 14 15 11 C 0.000000 12 H 1.095214 0.000000 13 H 1.095402 1.814779 0.000000 14 H 1.095362 1.817757 1.806433 0.000000 15 H 5.109255 5.894651 5.003770 5.521144 0.000000 16 C 4.166404 4.940410 3.636571 4.774765 2.189652 17 O 4.609151 5.540216 3.972938 4.969183 2.738987 18 O 4.340788 4.933646 3.648187 5.123026 3.241901 19 C 5.013799 6.048361 4.596133 5.102974 2.660468 20 H 5.789201 6.786059 5.460868 5.922191 2.239810 21 H 4.302332 5.366401 4.068587 4.244342 2.782560 22 H 5.611812 6.671242 5.087429 5.593451 3.729836 16 17 18 19 20 16 C 0.000000 17 O 1.379138 0.000000 18 O 1.210659 2.175579 0.000000 19 C 2.458304 1.445457 3.513697 0.000000 20 H 2.796296 2.094407 3.907719 1.091262 0.000000 21 H 2.780483 2.097797 3.872016 1.099526 1.824035 22 H 3.282108 1.988300 4.160224 1.099451 1.802948 21 22 21 H 0.000000 22 H 1.802396 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1314574 0.8261717 0.7140901 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7217759632 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000428 0.000190 0.000153 Rot= 1.000000 -0.000023 -0.000038 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.145351231236 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.39D-04 Max=6.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=2.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.85D-05 Max=3.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.94D-06 Max=6.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.11D-06 Max=9.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.34D-07 Max=2.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.28D-08 Max=5.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.13D-09 Max=1.01D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.96D-08 NDo= 69 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 -0.019625555 -0.002722163 0.005720654 2 6 0.001649943 0.002540682 0.006178974 3 6 0.002621743 0.006830593 -0.000529960 4 6 0.009051537 -0.004916437 -0.008295203 5 6 0.001858975 -0.001326922 0.000652745 6 1 -0.002992475 0.000020658 0.000388700 7 1 0.001277960 -0.000944031 0.001015767 8 1 -0.000901415 0.001135457 -0.000699292 9 8 0.000850359 -0.000887859 0.000034103 10 8 0.000779248 -0.000388045 0.000241309 11 6 0.000319720 -0.000249119 0.000284314 12 1 0.000017813 -0.000028520 0.000038718 13 1 0.000011218 0.000006243 0.000011371 14 1 0.000024312 -0.000034383 0.000037100 15 1 -0.001456962 0.001571014 0.000913954 16 6 0.004896571 -0.002139078 -0.001855419 17 8 0.000138398 0.000533016 -0.000564285 18 8 0.001390229 0.001298567 -0.003365785 19 6 0.000072791 -0.000253431 -0.000151587 20 1 0.000005013 -0.000015974 -0.000010373 21 1 0.000004111 -0.000011616 -0.000033275 22 1 0.000006467 -0.000018651 -0.000012528 ------------------------------------------------------------------- Cartesian Forces: Max 0.019625555 RMS 0.003433215 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 = 0.000001520 at pt 27 Maximum DWI gradient std dev = 0.007383235 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 0.52790 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012943 0.867033 -1.236916 2 6 0 1.177747 2.130150 -0.544749 3 6 0 0.108347 2.117187 0.304357 4 6 0 -0.738023 1.097626 -0.289891 5 6 0 1.272871 -0.458699 -0.633541 6 1 0 1.092469 0.849529 -2.331081 7 1 0 1.919247 2.879018 -0.744941 8 1 0 -0.079413 2.634820 1.229556 9 8 0 0.943425 -1.525905 -1.111555 10 8 0 1.941649 -0.358721 0.555755 11 6 0 2.136520 -1.597342 1.296258 12 1 0 2.942149 -1.335051 1.990287 13 1 0 1.204072 -1.829255 1.822270 14 1 0 2.421409 -2.411696 0.621349 15 1 0 -1.246784 1.299832 -1.238015 16 6 0 -1.540243 0.246013 0.655890 17 8 0 -2.264960 -0.821218 0.168137 18 8 0 -1.664844 0.423909 1.847050 19 6 0 -2.180342 -1.201706 -1.223690 20 1 0 -2.567209 -0.405470 -1.861863 21 1 0 -1.149867 -1.487794 -1.479102 22 1 0 -2.836835 -2.082932 -1.258434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449731 0.000000 3 C 2.180987 1.365564 0.000000 4 C 2.003974 2.191172 1.452232 0.000000 5 C 1.479591 2.592118 2.978416 2.565919 0.000000 6 H 1.097191 2.199601 3.085610 2.752946 2.150732 7 H 2.260866 1.072708 2.227279 3.231333 3.401555 8 H 3.225182 2.232332 1.076657 2.259525 3.856121 9 O 2.397227 3.707143 3.996784 3.222625 1.214891 10 O 2.361913 2.826505 3.091006 3.164917 1.368094 11 C 3.708441 4.266468 4.346846 4.247554 2.401357 12 H 4.357276 4.641890 4.773965 4.965964 3.230937 13 H 4.082293 4.613065 4.367961 4.098731 2.813212 14 H 4.023306 4.851273 5.095245 4.809128 2.589997 15 H 2.300800 2.654881 2.209833 1.094836 3.131531 16 C 3.238385 3.518377 2.518475 1.504427 3.173777 17 O 3.945759 4.590317 3.779599 2.494652 3.645595 18 O 4.108254 4.088066 2.896774 2.424749 3.944933 19 C 3.804855 4.779015 4.311389 2.870399 3.581203 20 H 3.850624 4.710504 4.267893 2.841886 4.032099 21 H 3.206495 4.402308 4.214229 2.875454 2.764719 22 H 4.850108 5.863128 5.362594 3.931798 4.462993 6 7 8 9 10 6 H 0.000000 7 H 2.705223 0.000000 8 H 4.151953 2.820091 0.000000 9 O 2.674349 4.526586 4.882482 0.000000 10 O 3.242652 3.489307 3.674233 2.266868 0.000000 11 C 4.498311 4.924581 4.777656 2.688148 1.456194 12 H 5.183428 5.127005 5.046625 3.694963 2.003024 13 H 4.943548 5.410165 4.682586 2.960961 2.076187 14 H 4.595488 5.487310 5.664923 2.443772 2.109308 15 H 2.621006 3.572213 3.038726 3.577401 4.016779 16 C 4.027083 4.567616 2.858236 3.525927 3.535435 17 O 4.506642 5.659775 4.224622 3.525327 4.249672 18 O 5.024013 5.058823 2.789806 4.399793 3.909826 19 C 4.018105 5.804149 5.015102 3.142546 4.568134 20 H 3.897234 5.671302 4.998936 3.760702 5.116332 21 H 3.349181 5.387718 5.047638 2.125656 3.869485 22 H 5.018897 6.892383 6.004220 3.823900 5.394265 11 12 13 14 15 11 C 0.000000 12 H 1.095222 0.000000 13 H 1.095413 1.814766 0.000000 14 H 1.095371 1.817780 1.806477 0.000000 15 H 5.124734 5.908613 5.016297 5.539704 0.000000 16 C 4.162524 4.936822 3.632967 4.770671 2.187128 17 O 4.609561 5.540599 3.973221 4.969616 2.740949 18 O 4.340413 4.933441 3.648019 5.122545 3.234138 19 C 5.014175 6.048747 4.596297 5.103367 2.670099 20 H 5.789589 6.786472 5.461004 5.922634 2.245164 21 H 4.302901 5.366990 4.068991 4.244939 2.799710 22 H 5.612174 6.671594 5.087634 5.593818 3.737883 16 17 18 19 20 16 C 0.000000 17 O 1.379167 0.000000 18 O 1.210799 2.174679 0.000000 19 C 2.457323 1.445377 3.512521 0.000000 20 H 2.796099 2.094063 3.906170 1.091294 0.000000 21 H 2.777890 2.097894 3.870801 1.099528 1.823949 22 H 3.281734 1.988485 4.159549 1.099432 1.802971 21 22 21 H 0.000000 22 H 1.802428 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313850 0.8275093 0.7143884 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7976372466 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000421 0.000179 0.000161 Rot= 1.000000 -0.000022 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.147178001422 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=5.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=2.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.78D-05 Max=3.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.79D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=9.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.23D-07 Max=2.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.21D-08 Max=5.60D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.86D-09 Max=9.63D-08 NDo= 69 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 -0.025225317 -0.003319024 0.007701085 2 6 0.002274601 0.002942771 0.007572143 3 6 0.002949760 0.008610582 -0.000555063 4 6 0.011556858 -0.005930472 -0.010377258 5 6 0.002266839 -0.001722965 0.000755929 6 1 -0.003758154 0.000023948 0.000534547 7 1 0.001601366 -0.001204669 0.001237072 8 1 -0.001139710 0.001424371 -0.000869846 9 8 0.001172688 -0.001202027 0.000031732 10 8 0.001008801 -0.000489079 0.000256498 11 6 0.000435692 -0.000321002 0.000359230 12 1 0.000023806 -0.000036905 0.000049898 13 1 0.000015093 0.000010447 0.000012883 14 1 0.000033160 -0.000045676 0.000049343 15 1 -0.001785335 0.001908778 0.001160392 16 6 0.006323541 -0.002671191 -0.002441638 17 8 0.000256524 0.000738162 -0.000769658 18 8 0.001881228 0.001682805 -0.004422851 19 6 0.000088805 -0.000338181 -0.000208721 20 1 0.000008271 -0.000021084 -0.000015236 21 1 0.000004628 -0.000015875 -0.000045453 22 1 0.000006854 -0.000023711 -0.000015028 ------------------------------------------------------------------- Cartesian Forces: Max 0.025225317 RMS 0.004374933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001764 at pt 28 Maximum DWI gradient std dev = 0.005144791 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 0.70386 # 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 0.995929 0.864828 -1.231605 2 6 0 1.179274 2.132031 -0.539709 3 6 0 0.110255 2.122950 0.303990 4 6 0 -0.730237 1.093729 -0.296738 5 6 0 1.274352 -0.459866 -0.633043 6 1 0 1.062616 0.849707 -2.326895 7 1 0 1.932136 2.869560 -0.735329 8 1 0 -0.088519 2.646212 1.222850 9 8 0 0.944041 -1.526532 -1.111544 10 8 0 1.942161 -0.358967 0.555868 11 6 0 2.136822 -1.597558 1.296497 12 1 0 2.942345 -1.335348 1.990689 13 1 0 1.204201 -1.829161 1.822366 14 1 0 2.421685 -2.412067 0.621753 15 1 0 -1.261226 1.314926 -1.229586 16 6 0 -1.535967 0.244234 0.654230 17 8 0 -2.264807 -0.820829 0.167735 18 8 0 -1.663864 0.424765 1.844784 19 6 0 -2.180282 -1.201939 -1.223836 20 1 0 -2.567140 -0.405644 -1.861998 21 1 0 -1.149836 -1.487930 -1.479481 22 1 0 -2.836788 -2.083126 -1.258551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455383 0.000000 3 C 2.173786 1.361878 0.000000 4 C 1.976365 2.187084 1.458286 0.000000 5 C 1.480071 2.595320 2.983973 2.558346 0.000000 6 H 1.097422 2.202725 3.074036 2.719449 2.151499 7 H 2.267537 1.071922 2.226401 3.230196 3.395323 8 H 3.220824 2.231209 1.075926 2.265205 3.866456 9 O 2.394934 3.710447 4.002206 3.214480 1.214843 10 O 2.363914 2.826192 3.095034 3.158952 1.367355 11 C 3.708946 4.265957 4.351347 4.242812 2.400276 12 H 4.360332 4.640480 4.777605 4.961915 3.229960 13 H 4.077707 4.612056 4.372798 4.095844 2.812281 14 H 4.025638 4.851949 5.100006 4.803004 2.588817 15 H 2.301595 2.664514 2.210367 1.095940 3.151969 16 C 3.217454 3.515936 2.522358 1.508371 3.170288 17 O 3.928357 4.591466 3.784881 2.497233 3.646531 18 O 4.090516 4.084605 2.899203 2.430080 3.944023 19 C 3.789446 4.782260 4.316909 2.869187 3.582486 20 H 3.834964 4.714219 4.272439 2.841191 4.033649 21 H 3.193935 4.405911 4.219841 2.870524 2.765874 22 H 4.835378 5.866263 5.368210 3.931291 4.464046 6 7 8 9 10 6 H 0.000000 7 H 2.714581 0.000000 8 H 4.141646 2.822658 0.000000 9 O 2.671638 4.521448 4.891561 0.000000 10 O 3.247278 3.477165 3.687768 2.267094 0.000000 11 C 4.502443 4.911757 4.792405 2.688203 1.456204 12 H 5.191279 5.112040 5.062463 3.695081 2.003098 13 H 4.940925 5.399043 4.696755 2.960928 2.076071 14 H 4.602256 5.475117 5.678787 2.443752 2.109384 15 H 2.611658 3.585908 3.026881 3.598752 4.031309 16 C 4.000792 4.566284 2.861457 3.521933 3.531417 17 O 4.481697 5.661168 4.227277 3.525802 4.250005 18 O 5.001717 5.056206 2.793446 4.398705 3.908831 19 C 3.992791 5.807558 5.016973 3.143146 4.568642 20 H 3.868742 5.678012 4.997366 3.761377 5.116839 21 H 3.328303 5.388880 5.051745 2.126308 3.870097 22 H 4.994820 6.895324 6.006411 3.824405 5.394738 11 12 13 14 15 11 C 0.000000 12 H 1.095227 0.000000 13 H 1.095427 1.814753 0.000000 14 H 1.095378 1.817800 1.806521 0.000000 15 H 5.139104 5.921498 5.027726 5.557137 0.000000 16 C 4.158616 4.933203 3.629329 4.766550 2.184176 17 O 4.609962 5.540968 3.973481 4.970048 2.742468 18 O 4.340003 4.933199 3.647805 5.122024 3.225873 19 C 5.014578 6.049156 4.596464 5.103794 2.679423 20 H 5.789992 6.786897 5.461130 5.923100 2.250714 21 H 4.303510 5.367617 4.069413 4.245583 2.816178 22 H 5.612562 6.671965 5.087842 5.594219 3.745663 16 17 18 19 20 16 C 0.000000 17 O 1.379219 0.000000 18 O 1.210937 2.173737 0.000000 19 C 2.456357 1.445289 3.511309 0.000000 20 H 2.795900 2.093704 3.904576 1.091327 0.000000 21 H 2.775286 2.097977 3.869544 1.099530 1.823846 22 H 3.281382 1.988680 4.158841 1.099407 1.802999 21 22 21 H 0.000000 22 H 1.802464 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313586 0.8288698 0.7146885 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8787260270 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000411 0.000167 0.000166 Rot= 1.000000 -0.000021 -0.000037 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.149399348367 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=5.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.86D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.67D-05 Max=3.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.55D-06 Max=5.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=9.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.10D-07 Max=1.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=4.01D-08 Max=5.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.50D-09 Max=8.83D-08 NDo= 69 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 -0.030073614 -0.003736009 0.009598719 2 6 0.002890585 0.003083961 0.008584618 3 6 0.002995749 0.010067343 -0.000510242 4 6 0.013631415 -0.006559591 -0.011986130 5 6 0.002497734 -0.002062505 0.000810671 6 1 -0.004368159 0.000024753 0.000685660 7 1 0.001852715 -0.001437540 0.001392497 8 1 -0.001333947 0.001651219 -0.001006979 9 8 0.001518599 -0.001520032 0.000019644 10 8 0.001220512 -0.000571565 0.000236747 11 6 0.000554914 -0.000384888 0.000420997 12 1 0.000029901 -0.000044365 0.000059775 13 1 0.000019091 0.000015493 0.000013145 14 1 0.000042251 -0.000056458 0.000060948 15 1 -0.001996442 0.002126379 0.001380224 16 6 0.007594656 -0.003083344 -0.002995223 17 8 0.000416671 0.000950587 -0.000982604 18 8 0.002383130 0.002034283 -0.005415638 19 6 0.000101455 -0.000422103 -0.000270853 20 1 0.000011848 -0.000026428 -0.000021172 21 1 0.000004499 -0.000020934 -0.000058259 22 1 0.000006438 -0.000028256 -0.000016546 ------------------------------------------------------------------- Cartesian Forces: Max 0.030073614 RMS 0.005169842 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 = 0.000001844 at pt 19 Maximum DWI gradient std dev = 0.003883112 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 0.87982 # 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 0.978666 0.862723 -1.225978 2 6 0 1.180935 2.133685 -0.534860 3 6 0 0.111876 2.128685 0.303713 4 6 0 -0.722441 1.090087 -0.303465 5 6 0 1.275721 -0.461052 -0.632591 6 1 0 1.033118 0.849861 -2.322235 7 1 0 1.944770 2.859872 -0.726126 8 1 0 -0.097576 2.657421 1.216198 9 8 0 0.944723 -1.527208 -1.111542 10 8 0 1.942690 -0.359212 0.555952 11 6 0 2.137152 -1.597778 1.296736 12 1 0 2.942556 -1.335652 1.991099 13 1 0 1.204339 -1.829044 1.822447 14 1 0 2.421984 -2.412458 0.622177 15 1 0 -1.274810 1.329136 -1.220824 16 6 0 -1.531592 0.242490 0.652491 17 8 0 -2.264601 -0.820403 0.167296 18 8 0 -1.662803 0.425649 1.842419 19 6 0 -2.180224 -1.202187 -1.224000 20 1 0 -2.567056 -0.405831 -1.862157 21 1 0 -1.149812 -1.488085 -1.479896 22 1 0 -2.836753 -2.083322 -1.258659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460788 0.000000 3 C 2.166550 1.358719 0.000000 4 C 1.948458 2.182998 1.464048 0.000000 5 C 1.480788 2.598307 2.989638 2.550883 0.000000 6 H 1.097683 2.205620 3.062626 2.686099 2.152266 7 H 2.274162 1.071155 2.225916 3.228745 3.388940 8 H 3.216125 2.230491 1.075202 2.270763 3.876704 9 O 2.392910 3.713555 4.007759 3.206658 1.214759 10 O 2.365956 2.825718 3.099216 3.153092 1.366695 11 C 3.709480 4.265315 4.355957 4.238222 2.399273 12 H 4.363405 4.638973 4.781386 4.957966 3.229088 13 H 4.073013 4.610929 4.377630 4.093080 2.811353 14 H 4.028108 4.852458 5.104899 4.797086 2.587730 15 H 2.301244 2.673674 2.210518 1.097180 3.171120 16 C 3.196050 3.513435 2.525938 1.512282 3.166609 17 O 3.910614 4.592535 3.789903 2.499968 3.647304 18 O 4.072279 4.081138 2.901281 2.435277 3.942947 19 C 3.773917 4.785431 4.322307 2.868281 3.583658 20 H 3.819175 4.717870 4.276849 2.840756 4.035073 21 H 3.181382 4.409387 4.225416 2.865939 2.766935 22 H 4.820547 5.869315 5.373678 3.931060 4.464993 6 7 8 9 10 6 H 0.000000 7 H 2.723750 0.000000 8 H 4.131131 2.825736 0.000000 9 O 2.669091 4.516094 4.900599 0.000000 10 O 3.251637 3.465001 3.701173 2.267308 0.000000 11 C 4.506304 4.898941 4.806996 2.688246 1.456235 12 H 5.198775 5.097186 5.078139 3.695187 2.003200 13 H 4.938040 5.387894 4.710720 2.960878 2.075952 14 H 4.608821 5.462885 5.692514 2.443716 2.109485 15 H 2.601796 3.599107 3.014846 3.618974 4.044721 16 C 3.974372 4.564687 2.864622 3.517922 3.527323 17 O 4.456736 5.662281 4.229828 3.526295 4.250300 18 O 4.979185 5.053459 2.796944 4.397582 3.907760 19 C 3.967694 5.810661 5.018821 3.143817 4.569164 20 H 3.840532 5.684360 4.995809 3.762114 5.117347 21 H 3.307675 5.389744 5.055823 2.127039 3.870737 22 H 4.970982 6.897950 6.008548 3.824980 5.395224 11 12 13 14 15 11 C 0.000000 12 H 1.095229 0.000000 13 H 1.095443 1.814739 0.000000 14 H 1.095382 1.817816 1.806566 0.000000 15 H 5.152322 5.933272 5.038034 5.573371 0.000000 16 C 4.154674 4.929544 3.625654 4.762398 2.180836 17 O 4.610355 5.541319 3.973717 4.970476 2.743552 18 O 4.339549 4.932912 3.647540 5.121458 3.217186 19 C 5.015011 6.049591 4.596635 5.104258 2.688380 20 H 5.790415 6.787339 5.461251 5.923596 2.256395 21 H 4.304166 5.368288 4.069859 4.246281 2.831869 22 H 5.612978 6.672357 5.088054 5.594657 3.753128 16 17 18 19 20 16 C 0.000000 17 O 1.379295 0.000000 18 O 1.211071 2.172750 0.000000 19 C 2.455409 1.445193 3.510056 0.000000 20 H 2.795703 2.093329 3.902936 1.091360 0.000000 21 H 2.772674 2.098046 3.868245 1.099532 1.823727 22 H 3.281057 1.988887 4.158098 1.099377 1.803032 21 22 21 H 0.000000 22 H 1.802505 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313822 0.8302582 0.7149930 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.9656747605 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000401 0.000153 0.000171 Rot= 1.000000 -0.000020 -0.000036 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.151940463063 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=4.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.58D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=3.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.26D-06 Max=5.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.86D-07 Max=8.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=1.96D-07 Max=1.73D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.71D-08 Max=4.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.97D-09 Max=7.82D-08 NDo= 69 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 -0.034096339 -0.004004026 0.011348829 2 6 0.003446364 0.002988396 0.009265847 3 6 0.002823949 0.011214733 -0.000420566 4 6 0.015223957 -0.006830308 -0.013097670 5 6 0.002542339 -0.002335234 0.000832957 6 1 -0.004819292 0.000022392 0.000832361 7 1 0.002034742 -0.001640774 0.001486264 8 1 -0.001483343 0.001818726 -0.001110245 9 8 0.001885371 -0.001838872 -0.000005189 10 8 0.001412774 -0.000636749 0.000183441 11 6 0.000676007 -0.000439321 0.000468301 12 1 0.000036112 -0.000050595 0.000068068 13 1 0.000023385 0.000021139 0.000012275 14 1 0.000051545 -0.000066440 0.000071591 15 1 -0.002098162 0.002232396 0.001557430 16 6 0.008694930 -0.003376295 -0.003506616 17 8 0.000617345 0.001165620 -0.001202109 18 8 0.002892305 0.002351557 -0.006329168 19 6 0.000111789 -0.000504385 -0.000338713 20 1 0.000015347 -0.000032288 -0.000028337 21 1 0.000003647 -0.000027342 -0.000071750 22 1 0.000005228 -0.000032330 -0.000017000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034096339 RMS 0.005811636 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 19 Maximum DWI gradient std dev = 0.003060496 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.05578 # 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 0.961158 0.860705 -1.220035 2 6 0 1.182707 2.135093 -0.530180 3 6 0 0.113221 2.134405 0.303515 4 6 0 -0.714672 1.086714 -0.310030 5 6 0 1.276946 -0.462252 -0.632173 6 1 0 1.004031 0.849980 -2.317128 7 1 0 1.957154 2.849922 -0.717343 8 1 0 -0.106579 2.668455 1.209608 9 8 0 0.945484 -1.527940 -1.111551 10 8 0 1.943240 -0.359457 0.556004 11 6 0 2.137512 -1.598004 1.296973 12 1 0 2.942785 -1.335961 1.991515 13 1 0 1.204491 -1.828904 1.822514 14 1 0 2.422312 -2.412870 0.622622 15 1 0 -1.287478 1.342413 -1.211857 16 6 0 -1.527106 0.240783 0.650666 17 8 0 -2.264331 -0.819935 0.166814 18 8 0 -1.661648 0.426566 1.839942 19 6 0 -2.180167 -1.202453 -1.224183 20 1 0 -2.566960 -0.406037 -1.862348 21 1 0 -1.149797 -1.488269 -1.480355 22 1 0 -2.836730 -2.083523 -1.258756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465964 0.000000 3 C 2.159286 1.356041 0.000000 4 C 1.920311 2.178901 1.469524 0.000000 5 C 1.481728 2.601055 2.995396 2.543544 0.000000 6 H 1.097983 2.208308 3.051403 2.653003 2.153023 7 H 2.280722 1.070411 2.225804 3.226989 3.382371 8 H 3.211104 2.230156 1.074489 2.276178 3.886853 9 O 2.391159 3.716461 4.013459 3.199214 1.214645 10 O 2.368036 2.825064 3.103557 3.147367 1.366118 11 C 3.710038 4.264523 4.360687 4.233807 2.398355 12 H 4.366491 4.637353 4.785313 4.954136 3.228332 13 H 4.068207 4.609655 4.382470 4.090447 2.810422 14 H 4.030713 4.852787 5.109936 4.791409 2.586751 15 H 2.299669 2.682320 2.210331 1.098535 3.188906 16 C 3.174159 3.510826 2.529228 1.516109 3.162696 17 O 3.892517 4.593481 3.794677 2.502826 3.647871 18 O 4.053523 4.077610 2.903013 2.440275 3.941660 19 C 3.758266 4.788505 4.327599 2.867689 3.584691 20 H 3.803264 4.721442 4.281142 2.840592 4.036348 21 H 3.168844 4.412727 4.230978 2.861735 2.767888 22 H 4.805615 5.872259 5.379017 3.931109 4.465810 6 7 8 9 10 6 H 0.000000 7 H 2.732677 0.000000 8 H 4.120458 2.829322 0.000000 9 O 2.666711 4.510494 4.909619 0.000000 10 O 3.255724 3.452784 3.714459 2.267512 0.000000 11 C 4.509892 4.886107 4.821436 2.688276 1.456288 12 H 5.205911 5.082421 5.093658 3.695279 2.003333 13 H 4.934900 5.376689 4.724489 2.960810 2.075831 14 H 4.615175 5.450583 5.706112 2.443660 2.109610 15 H 2.591357 3.611754 3.002733 3.638009 4.056998 16 C 3.947858 4.562798 2.867736 3.513900 3.523145 17 O 4.431792 5.663085 4.232279 3.526812 4.250549 18 O 4.956446 5.050554 2.800291 4.396424 3.906603 19 C 3.942858 5.813438 5.020662 3.144570 4.569704 20 H 3.812660 5.690335 4.994286 3.762928 5.117861 21 H 3.287335 5.390290 5.059898 2.127861 3.871415 22 H 4.947427 6.900242 6.010645 3.825635 5.395727 11 12 13 14 15 11 C 0.000000 12 H 1.095227 0.000000 13 H 1.095461 1.814724 0.000000 14 H 1.095385 1.817827 1.806612 0.000000 15 H 5.164381 5.943939 5.047233 5.588381 0.000000 16 C 4.150696 4.925843 3.621941 4.758210 2.177154 17 O 4.610734 5.541650 3.973926 4.970898 2.744217 18 O 4.339045 4.932574 3.647218 5.120839 3.208155 19 C 5.015480 6.050056 4.596815 5.104763 2.696923 20 H 5.790867 6.787806 5.461373 5.924127 2.262143 21 H 4.304880 5.369014 4.070337 4.247041 2.846719 22 H 5.613426 6.672774 5.088272 5.595138 3.760242 16 17 18 19 20 16 C 0.000000 17 O 1.379398 0.000000 18 O 1.211195 2.171716 0.000000 19 C 2.454481 1.445087 3.508764 0.000000 20 H 2.795516 2.092939 3.901252 1.091395 0.000000 21 H 2.770060 2.098100 3.866905 1.099535 1.823594 22 H 3.280763 1.989106 4.157318 1.099342 1.803069 21 22 21 H 0.000000 22 H 1.802547 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1314584 0.8316784 0.7153033 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0589214442 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000388 0.000138 0.000173 Rot= 1.000000 -0.000018 -0.000036 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.154726842987 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=4.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.45D-05 Max=3.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.94D-06 Max=4.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.34D-07 Max=6.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.82D-07 Max=1.72D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=3.57D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.34D-09 Max=6.72D-08 NDo= 69 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 -0.037259659 -0.004162238 0.012896900 2 6 0.003901050 0.002692765 0.009676141 3 6 0.002503230 0.012085008 -0.000307990 4 6 0.016307753 -0.006787509 -0.013720891 5 6 0.002407411 -0.002538266 0.000838557 6 1 -0.005117479 0.000016312 0.000966273 7 1 0.002153400 -0.001814608 0.001526344 8 1 -0.001589619 0.001933467 -0.001181878 9 8 0.002268063 -0.002154483 -0.000044806 10 8 0.001583749 -0.000686742 0.000098915 11 6 0.000797432 -0.000483201 0.000500319 12 1 0.000042448 -0.000055276 0.000074538 13 1 0.000028137 0.000027103 0.000010496 14 1 0.000061035 -0.000075361 0.000080994 15 1 -0.002107020 0.002243054 0.001682974 16 6 0.009615751 -0.003557944 -0.003966769 17 8 0.000855090 0.001378265 -0.001426965 18 8 0.003404619 0.002634309 -0.007151245 19 6 0.000120933 -0.000584281 -0.000412800 20 1 0.000018422 -0.000038867 -0.000036817 21 1 0.000002020 -0.000035543 -0.000085962 22 1 0.000003234 -0.000035963 -0.000016328 ------------------------------------------------------------------- Cartesian Forces: Max 0.037259659 RMS 0.006301355 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 = 0.000001749 at pt 29 Maximum DWI gradient std dev = 0.002524175 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.23174 # 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 0.943418 0.858754 -1.213780 2 6 0 1.184561 2.136242 -0.525643 3 6 0 0.114310 2.140133 0.303386 4 6 0 -0.706977 1.083625 -0.316396 5 6 0 1.278000 -0.463460 -0.631779 6 1 0 0.975408 0.850048 -2.311609 7 1 0 1.969299 2.839670 -0.708979 8 1 0 -0.115524 2.679342 1.203082 9 8 0 0.946334 -1.528738 -1.111576 10 8 0 1.943813 -0.359702 0.556019 11 6 0 2.137906 -1.598234 1.297207 12 1 0 2.943036 -1.336273 1.991938 13 1 0 1.204661 -1.828739 1.822565 14 1 0 2.422673 -2.413304 0.623088 15 1 0 -1.299210 1.354737 -1.202805 16 6 0 -1.522501 0.239117 0.648748 17 8 0 -2.263990 -0.819423 0.166281 18 8 0 -1.660384 0.427520 1.837344 19 6 0 -2.180109 -1.202740 -1.224392 20 1 0 -2.566854 -0.406270 -1.862578 21 1 0 -1.149793 -1.488491 -1.480868 22 1 0 -2.836720 -2.083731 -1.258841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470938 0.000000 3 C 2.152010 1.353788 0.000000 4 C 1.892001 2.174788 1.474737 0.000000 5 C 1.482876 2.603545 3.001234 2.536350 0.000000 6 H 1.098329 2.210817 3.040396 2.620277 2.153763 7 H 2.287200 1.069690 2.226032 3.224944 3.375577 8 H 3.205795 2.230173 1.073789 2.281434 3.896899 9 O 2.389680 3.719160 4.019328 3.192208 1.214506 10 O 2.370151 2.824215 3.108067 3.141813 1.365627 11 C 3.710613 4.263562 4.365548 4.229592 2.397528 12 H 4.369582 4.635602 4.789394 4.950445 3.227699 13 H 4.063281 4.608206 4.387336 4.087955 2.809478 14 H 4.033441 4.852924 5.115128 4.786006 2.585896 15 H 2.296846 2.690431 2.209863 1.099983 3.205296 16 C 3.151780 3.508057 2.532249 1.519795 3.158508 17 O 3.874056 4.594260 3.799221 2.505765 3.648192 18 O 4.034241 4.073960 2.904411 2.445006 3.940115 19 C 3.742498 4.791457 4.332812 2.867410 3.585560 20 H 3.787245 4.724920 4.285347 2.840705 4.037454 21 H 3.156331 4.415921 4.236559 2.857948 2.768722 22 H 4.790584 5.875071 5.384251 3.931432 4.466476 6 7 8 9 10 6 H 0.000000 7 H 2.741320 0.000000 8 H 4.109683 2.833403 0.000000 9 O 2.664498 4.504612 4.918650 0.000000 10 O 3.259538 3.440472 3.727646 2.267704 0.000000 11 C 4.513207 4.873213 4.835748 2.688291 1.456364 12 H 5.212684 5.067703 5.109035 3.695356 2.003497 13 H 4.931516 5.365392 4.738084 2.960728 2.075706 14 H 4.621308 5.438169 5.719604 2.443582 2.109760 15 H 2.580319 3.623816 2.990649 3.655848 4.068165 16 C 3.921288 4.560588 2.870813 3.509872 3.518880 17 O 4.406901 5.663548 4.234645 3.527354 4.250747 18 O 4.933532 5.047457 2.803494 4.395230 3.905348 19 C 3.918325 5.815867 5.022519 3.145417 4.570263 20 H 3.785179 5.695928 4.992823 3.763832 5.118387 21 H 3.267320 5.390503 5.064003 2.128790 3.872140 22 H 4.924196 6.902177 6.012723 3.826383 5.396248 11 12 13 14 15 11 C 0.000000 12 H 1.095221 0.000000 13 H 1.095481 1.814706 0.000000 14 H 1.095385 1.817834 1.806658 0.000000 15 H 5.175314 5.953534 5.055369 5.602181 0.000000 16 C 4.146678 4.922097 3.618188 4.753987 2.173181 17 O 4.611099 5.541956 3.974108 4.971312 2.744480 18 O 4.338483 4.932174 3.646835 5.120161 3.198856 19 C 5.015987 6.050555 4.597008 5.105316 2.705021 20 H 5.791354 6.788305 5.461503 5.924702 2.267898 21 H 4.305660 5.369804 4.070858 4.247873 2.860698 22 H 5.613911 6.673218 5.088501 5.595668 3.766980 16 17 18 19 20 16 C 0.000000 17 O 1.379524 0.000000 18 O 1.211308 2.170635 0.000000 19 C 2.453580 1.444970 3.507433 0.000000 20 H 2.795345 2.092532 3.899527 1.091430 0.000000 21 H 2.767455 2.098139 3.865531 1.099538 1.823449 22 H 3.280502 1.989339 4.156502 1.099304 1.803109 21 22 21 H 0.000000 22 H 1.802590 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1315885 0.8331339 0.7156205 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.1587259810 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000375 0.000122 0.000174 Rot= 1.000000 -0.000016 -0.000034 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.157687006569 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.68D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.84D-07 Max=7.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.69D-07 Max=1.71D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.38D-08 Max=3.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=5.61D-08 NDo= 69 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 -0.039551398 -0.004248633 0.014197249 2 6 0.004227829 0.002236389 0.009872952 3 6 0.002093467 0.012715940 -0.000189354 4 6 0.016870928 -0.006480293 -0.013882364 5 6 0.002109594 -0.002674585 0.000841384 6 1 -0.005274090 0.000006123 0.001080690 7 1 0.002215997 -0.001960293 0.001522255 8 1 -0.001655814 0.002003692 -0.001225464 9 8 0.002660399 -0.002462489 -0.000100250 10 8 0.001731568 -0.000723961 -0.000013599 11 6 0.000917633 -0.000515741 0.000516700 12 1 0.000048929 -0.000058107 0.000078983 13 1 0.000033533 0.000033097 0.000008034 14 1 0.000070715 -0.000082992 0.000088930 15 1 -0.002043281 0.002177868 0.001753922 16 6 0.010352343 -0.003639471 -0.004367723 17 8 0.001125175 0.001583182 -0.001655704 18 8 0.003915591 0.002882698 -0.007871137 19 6 0.000129970 -0.000661164 -0.000493494 20 1 0.000020831 -0.000046280 -0.000046635 21 1 -0.000000389 -0.000045819 -0.000100900 22 1 0.000000471 -0.000039163 -0.000014473 ------------------------------------------------------------------- Cartesian Forces: Max 0.039551398 RMS 0.006643242 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 = 0.000001665 at pt 29 Maximum DWI gradient std dev = 0.002141777 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.40770 # 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 0.925463 0.856845 -1.207225 2 6 0 1.186470 2.137117 -0.521220 3 6 0 0.115161 2.145894 0.303316 4 6 0 -0.699413 1.080834 -0.322521 5 6 0 1.278852 -0.464674 -0.631397 6 1 0 0.947293 0.850050 -2.305714 7 1 0 1.981218 2.829066 -0.701022 8 1 0 -0.124411 2.690120 1.196610 9 8 0 0.947287 -1.529609 -1.111620 10 8 0 1.944411 -0.359949 0.555991 11 6 0 2.138340 -1.598468 1.297438 12 1 0 2.943313 -1.336583 1.992363 13 1 0 1.204856 -1.828548 1.822600 14 1 0 2.423073 -2.413759 0.623576 15 1 0 -1.310022 1.366117 -1.193775 16 6 0 -1.517769 0.237493 0.646733 17 8 0 -2.263566 -0.818862 0.165690 18 8 0 -1.658993 0.428519 1.834614 19 6 0 -2.180049 -1.203051 -1.224630 20 1 0 -2.566740 -0.406536 -1.862855 21 1 0 -1.149804 -1.488766 -1.481443 22 1 0 -2.836728 -2.083947 -1.258910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475746 0.000000 3 C 2.144754 1.351902 0.000000 4 C 1.863624 2.170661 1.479715 0.000000 5 C 1.484207 2.605760 3.007146 2.529334 0.000000 6 H 1.098727 2.213180 3.029635 2.588041 2.154476 7 H 2.293582 1.068993 2.226564 3.222633 3.368514 8 H 3.200243 2.230507 1.073104 2.286523 3.906850 9 O 2.388468 3.721648 4.025395 3.185704 1.214346 10 O 2.372293 2.823154 3.112756 3.136470 1.365221 11 C 3.711194 4.262413 4.370558 4.225608 2.396792 12 H 4.372666 4.633701 4.793639 4.946923 3.227193 13 H 4.058230 4.606553 4.392249 4.085620 2.808510 14 H 4.036275 4.852857 5.120495 4.780920 2.585176 15 H 2.292800 2.698007 2.209180 1.101505 3.220299 16 C 3.128920 3.505081 2.535033 1.523280 3.154004 17 O 3.855230 4.594824 3.803559 2.508738 3.648221 18 O 4.014431 4.070125 2.905491 2.449395 3.938265 19 C 3.726617 4.794263 4.337976 2.867440 3.586240 20 H 3.771136 4.728291 4.289497 2.841092 4.038371 21 H 3.143855 4.418963 4.242200 2.854610 2.769425 22 H 4.775459 5.877728 5.389411 3.932019 4.466969 6 7 8 9 10 6 H 0.000000 7 H 2.749643 0.000000 8 H 4.098863 2.837955 0.000000 9 O 2.662450 4.498405 4.927735 0.000000 10 O 3.263081 3.428010 3.740767 2.267882 0.000000 11 C 4.516252 4.860204 4.849968 2.688291 1.456462 12 H 5.219093 5.052978 5.124304 3.695415 2.003692 13 H 4.927900 5.353950 4.751544 2.960634 2.075578 14 H 4.627215 5.425589 5.733029 2.443476 2.109934 15 H 2.568697 3.635283 2.978691 3.672522 4.078274 16 C 3.894701 4.558027 2.873881 3.505846 3.514522 17 O 4.382091 5.663635 4.236948 3.527926 4.250883 18 O 4.910471 5.044127 2.806569 4.394002 3.903982 19 C 3.894128 5.817927 5.024423 3.146369 4.570843 20 H 3.758133 5.701131 4.991450 3.764842 5.118933 21 H 3.247661 5.390365 5.068184 2.129843 3.872924 22 H 4.901322 6.903734 6.014811 3.827239 5.396789 11 12 13 14 15 11 C 0.000000 12 H 1.095211 0.000000 13 H 1.095502 1.814685 0.000000 14 H 1.095382 1.817838 1.806705 0.000000 15 H 5.185181 5.962124 5.062510 5.614822 0.000000 16 C 4.142620 4.918302 3.614399 4.749728 2.168967 17 O 4.611444 5.542234 3.974263 4.971714 2.744362 18 O 4.337853 4.931703 3.646386 5.119416 3.189358 19 C 5.016539 6.051092 4.597221 5.105920 2.712659 20 H 5.791885 6.788842 5.461651 5.925329 2.273611 21 H 4.306519 5.370670 4.071434 4.248785 2.873809 22 H 5.614437 6.673695 5.088746 5.596252 3.773329 16 17 18 19 20 16 C 0.000000 17 O 1.379674 0.000000 18 O 1.211403 2.169509 0.000000 19 C 2.452708 1.444842 3.506065 0.000000 20 H 2.795200 2.092110 3.897768 1.091466 0.000000 21 H 2.764869 2.098162 3.864128 1.099541 1.823295 22 H 3.280276 1.989583 4.155651 1.099264 1.803151 21 22 21 H 0.000000 22 H 1.802629 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1317726 0.8346277 0.7159444 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.2651891159 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000361 0.000106 0.000173 Rot= 1.000000 -0.000014 -0.000033 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.160753438190 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.72D-05 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.26D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.45D-06 Max=4.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.39D-07 Max=7.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.57D-07 Max=1.66D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 22 RMS=3.37D-08 Max=3.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.97D-09 Max=4.83D-08 NDo= 69 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 -0.040968446 -0.004294925 0.015211079 2 6 0.004413462 0.001655505 0.009904328 3 6 0.001639878 0.013142833 -0.000076599 4 6 0.016909703 -0.005953444 -0.013615636 5 6 0.001670824 -0.002751274 0.000852523 6 1 -0.005303055 -0.000008365 0.001170607 7 1 0.002229909 -0.002079264 0.001483610 8 1 -0.001685380 0.002037827 -0.001245011 9 8 0.003055380 -0.002758698 -0.000171613 10 8 0.001854412 -0.000750781 -0.000150030 11 6 0.001035218 -0.000536398 0.000517437 12 1 0.000055572 -0.000058826 0.000081246 13 1 0.000039704 0.000038805 0.000005184 14 1 0.000080600 -0.000089135 0.000095199 15 1 -0.001927530 0.002056642 0.001771977 16 6 0.010901415 -0.003632628 -0.004702446 17 8 0.001422124 0.001774687 -0.001886513 18 8 0.004420452 0.003096738 -0.008478516 19 6 0.000139886 -0.000734553 -0.000581126 20 1 0.000022441 -0.000054557 -0.000057768 21 1 -0.000003538 -0.000058274 -0.000116542 22 1 -0.000003032 -0.000041916 -0.000011389 ------------------------------------------------------------------- Cartesian Forces: Max 0.040968446 RMS 0.006842315 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 = 0.000001588 at pt 29 Maximum DWI gradient std dev = 0.001853095 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.58366 # 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 0.907323 0.854948 -1.200382 2 6 0 1.188405 2.137701 -0.516876 3 6 0 0.115792 2.151723 0.303295 4 6 0 -0.692050 1.078355 -0.328361 5 6 0 1.279472 -0.465893 -0.631013 6 1 0 0.919717 0.849966 -2.299482 7 1 0 1.992931 2.818050 -0.693448 8 1 0 -0.133241 2.700848 1.190176 9 8 0 0.948356 -1.530563 -1.111691 10 8 0 1.945037 -0.360200 0.555916 11 6 0 2.138819 -1.598705 1.297662 12 1 0 2.943621 -1.336887 1.992789 13 1 0 1.205082 -1.828332 1.822619 14 1 0 2.423521 -2.414236 0.624086 15 1 0 -1.319957 1.376586 -1.184854 16 6 0 -1.512903 0.235911 0.644613 17 8 0 -2.263046 -0.818249 0.165032 18 8 0 -1.657457 0.429568 1.831741 19 6 0 -2.179984 -1.203388 -1.224906 20 1 0 -2.566622 -0.406843 -1.863189 21 1 0 -1.149833 -1.489108 -1.482094 22 1 0 -2.836755 -2.084173 -1.258959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480420 0.000000 3 C 2.137567 1.350324 0.000000 4 C 1.835300 2.166532 1.484492 0.000000 5 C 1.485698 2.607686 3.013137 2.522539 0.000000 6 H 1.099181 2.215432 3.019158 2.556418 2.155156 7 H 2.299847 1.068323 2.227361 3.220085 3.361131 8 H 3.194508 2.231123 1.072433 2.291441 3.916725 9 O 2.387512 3.723922 4.031697 3.179779 1.214171 10 O 2.374451 2.821859 3.117645 3.131392 1.364899 11 C 3.711767 4.261052 4.375741 4.221898 2.396148 12 H 4.375727 4.631627 4.798063 4.943606 3.226819 13 H 4.053047 4.604665 4.397242 4.083462 2.807505 14 H 4.039196 4.852570 5.126061 4.776204 2.584601 15 H 2.287602 2.705064 2.208348 1.103081 3.233960 16 C 3.105593 3.501847 2.537613 1.526496 3.149144 17 O 3.836038 4.595123 3.807719 2.511688 3.647914 18 O 3.994098 4.066037 2.906266 2.453361 3.936060 19 C 3.710636 4.796899 4.343128 2.867769 3.586705 20 H 3.754960 4.731543 4.293631 2.841748 4.039082 21 H 3.131430 4.421850 4.247950 2.851760 2.769988 22 H 4.760251 5.880207 5.394534 3.932857 4.467267 6 7 8 9 10 6 H 0.000000 7 H 2.757624 0.000000 8 H 4.088055 2.842953 0.000000 9 O 2.660562 4.491826 4.936930 0.000000 10 O 3.266356 3.415329 3.753870 2.268047 0.000000 11 C 4.519031 4.847012 4.864151 2.688275 1.456582 12 H 5.225142 5.038172 5.139511 3.695454 2.003919 13 H 4.924067 5.342299 4.764931 2.960532 2.075447 14 H 4.632892 5.412773 5.746440 2.443339 2.110132 15 H 2.556533 3.646166 2.966940 3.688104 4.087406 16 C 3.868126 4.555076 2.876981 3.501832 3.510067 17 O 4.357379 5.663303 4.239225 3.528529 4.250949 18 O 4.887287 5.040512 2.809547 4.392741 3.902490 19 C 3.870288 5.819591 5.026414 3.147440 4.571444 20 H 3.731552 5.705941 4.990203 3.765975 5.119504 21 H 3.228379 5.389856 5.072496 2.131037 3.873777 22 H 4.878827 6.904887 6.016949 3.828217 5.397351 11 12 13 14 15 11 C 0.000000 12 H 1.095197 0.000000 13 H 1.095524 1.814661 0.000000 14 H 1.095377 1.817837 1.806753 0.000000 15 H 5.194070 5.969794 5.068749 5.626385 0.000000 16 C 4.138522 4.914456 3.610574 4.745433 2.164559 17 O 4.611765 5.542479 3.974390 4.972103 2.743885 18 O 4.337147 4.931149 3.645865 5.118597 3.179716 19 C 5.017139 6.051671 4.597460 5.106582 2.719838 20 H 5.792468 6.789428 5.461828 5.926017 2.279239 21 H 4.307469 5.371625 4.072079 4.249790 2.886086 22 H 5.615009 6.674208 5.089010 5.596901 3.779288 16 17 18 19 20 16 C 0.000000 17 O 1.379843 0.000000 18 O 1.211476 2.168342 0.000000 19 C 2.451873 1.444700 3.504665 0.000000 20 H 2.795090 2.091672 3.895982 1.091503 0.000000 21 H 2.762317 2.098170 3.862707 1.099542 1.823135 22 H 3.280085 1.989838 4.154764 1.099222 1.803192 21 22 21 H 0.000000 22 H 1.802664 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1320103 0.8361626 0.7162743 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3782639746 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000347 0.000090 0.000170 Rot= 1.000000 -0.000011 -0.000032 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.163862571021 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.73D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.98D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.48D-07 Max=1.54D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=3.15D-08 Max=3.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.44D-09 Max=4.12D-08 NDo= 69 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 -0.041510284 -0.004324320 0.015905128 2 6 0.004455409 0.000980934 0.009807251 3 6 0.001172999 0.013394397 0.000021819 4 6 0.016425238 -0.005243562 -0.012955905 5 6 0.001115620 -0.002778099 0.000880044 6 1 -0.005218944 -0.000027134 0.001232538 7 1 0.002201894 -0.002172649 0.001419374 8 1 -0.001681628 0.002043650 -0.001244420 9 8 0.003445519 -0.003039441 -0.000258151 10 8 0.001950453 -0.000769420 -0.000305590 11 6 0.001148967 -0.000544832 0.000502866 12 1 0.000062412 -0.000057225 0.000081206 13 1 0.000046770 0.000043914 0.000002222 14 1 0.000090700 -0.000093614 0.000099644 15 1 -0.001778726 0.001897782 0.001742019 16 6 0.011259387 -0.003548077 -0.004964579 17 8 0.001740009 0.001946602 -0.002117093 18 8 0.004913973 0.003275846 -0.008962313 19 6 0.000151572 -0.000804065 -0.000676022 20 1 0.000023243 -0.000063652 -0.000070149 21 1 -0.000007341 -0.000072841 -0.000132832 22 1 -0.000007243 -0.000044193 -0.000007055 ------------------------------------------------------------------- Cartesian Forces: Max 0.041510284 RMS 0.006903424 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 = 0.000001527 at pt 29 Maximum DWI gradient std dev = 0.001644180 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.75962 # 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 0.889034 0.853031 -1.193269 2 6 0 1.190342 2.137974 -0.512578 3 6 0 0.116218 2.157659 0.303315 4 6 0 -0.684972 1.076215 -0.333866 5 6 0 1.279830 -0.467122 -0.630611 6 1 0 0.892700 0.849773 -2.292953 7 1 0 2.004466 2.806546 -0.686219 8 1 0 -0.142019 2.711605 1.183751 9 8 0 0.949559 -1.531613 -1.111792 10 8 0 1.945694 -0.360457 0.555787 11 6 0 2.139350 -1.598944 1.297877 12 1 0 2.943968 -1.337178 1.993210 13 1 0 1.205350 -1.828090 1.822623 14 1 0 2.424024 -2.414735 0.624616 15 1 0 -1.329088 1.386201 -1.176112 16 6 0 -1.507895 0.234374 0.642382 17 8 0 -2.262416 -0.817580 0.164293 18 8 0 -1.655752 0.430677 1.828715 19 6 0 -2.179914 -1.203758 -1.225227 20 1 0 -2.566500 -0.407203 -1.863594 21 1 0 -1.149883 -1.489534 -1.482836 22 1 0 -2.836807 -2.084411 -1.258981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484993 0.000000 3 C 2.130507 1.349004 0.000000 4 C 1.807175 2.162423 1.489103 0.000000 5 C 1.487317 2.609303 3.019220 2.516028 0.000000 6 H 1.099694 2.217608 3.009002 2.525539 2.155798 7 H 2.305973 1.067679 2.228388 3.217340 3.353371 8 H 3.188665 2.231988 1.071778 2.296184 3.926559 9 O 2.386803 3.725976 4.038281 3.174528 1.213983 10 O 2.376612 2.820305 3.122761 3.126646 1.364658 11 C 3.712315 4.259451 4.381128 4.218513 2.395592 12 H 4.378746 4.629347 4.802687 4.940542 3.226575 13 H 4.047725 4.602505 4.402352 4.081513 2.806446 14 H 4.042177 4.852044 5.131860 4.771925 2.584176 15 H 2.281365 2.711635 2.207433 1.104697 3.246356 16 C 3.081821 3.498300 2.540027 1.529365 3.143886 17 O 3.816484 4.595104 3.811728 2.514547 3.647218 18 O 3.973249 4.061621 2.906749 2.456804 3.933442 19 C 3.694570 4.799340 4.348309 2.868388 3.586925 20 H 3.738749 4.734662 4.297789 2.842665 4.039566 21 H 3.119077 4.424575 4.253865 2.849446 2.770401 22 H 4.744974 5.882480 5.399656 3.933927 4.467345 6 7 8 9 10 6 H 0.000000 7 H 2.765245 0.000000 8 H 4.077318 2.848367 0.000000 9 O 2.658829 4.484815 4.946307 0.000000 10 O 3.269369 3.402344 3.767021 2.268195 0.000000 11 C 4.521550 4.833547 4.878371 2.688241 1.456726 12 H 5.230836 5.023191 5.154724 3.695471 2.004175 13 H 4.920027 5.330359 4.778325 2.960426 2.075315 14 H 4.638337 5.399638 5.759910 2.443167 2.110353 15 H 2.543900 3.656495 2.955466 3.702702 4.095667 16 C 3.841583 4.551695 2.880168 3.497845 3.505510 17 O 4.332768 5.662503 4.241524 3.529167 4.250931 18 O 4.863990 5.036551 2.812472 4.391447 3.900853 19 C 3.846815 5.820834 5.028544 3.148644 4.572068 20 H 3.705456 5.710353 4.989126 3.767251 5.120106 21 H 3.209485 5.388954 5.077011 2.132394 3.874713 22 H 4.856723 6.905610 6.019185 3.829336 5.397936 11 12 13 14 15 11 C 0.000000 12 H 1.095180 0.000000 13 H 1.095546 1.814632 0.000000 14 H 1.095369 1.817834 1.806804 0.000000 15 H 5.202093 5.976654 5.074195 5.636983 0.000000 16 C 4.134383 4.910559 3.606719 4.741105 2.159999 17 O 4.612058 5.542684 3.974492 4.972476 2.743070 18 O 4.336352 4.930496 3.645267 5.117694 3.169972 19 C 5.017795 6.052297 4.597738 5.107311 2.726573 20 H 5.793114 6.790070 5.462048 5.926779 2.284758 21 H 4.308526 5.372683 4.072813 4.250902 2.897593 22 H 5.615633 6.674763 5.089304 5.597624 3.784869 16 17 18 19 20 16 C 0.000000 17 O 1.380028 0.000000 18 O 1.211521 2.167138 0.000000 19 C 2.451080 1.444543 3.503239 0.000000 20 H 2.795028 2.091221 3.894182 1.091541 0.000000 21 H 2.759816 2.098162 3.861280 1.099543 1.822970 22 H 3.279932 1.990100 4.153845 1.099180 1.803233 21 22 21 H 0.000000 22 H 1.802693 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1323000 0.8377415 0.7166086 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4977569916 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000334 0.000074 0.000166 Rot= 1.000000 -0.000009 -0.000031 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.166954474184 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.69D-04 Max=3.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.05D-05 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.64D-07 Max=5.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.40D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.86D-08 Max=2.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.94D-09 Max=3.47D-08 NDo= 69 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 -0.041178100 -0.004351221 0.016251310 2 6 0.004358990 0.000238036 0.009608542 3 6 0.000710963 0.013491368 0.000099454 4 6 0.015424186 -0.004378410 -0.011939116 5 6 0.000469849 -0.002766169 0.000929085 6 1 -0.005035871 -0.000049910 0.001264335 7 1 0.002137757 -0.002240971 0.001337601 8 1 -0.001647427 0.002027873 -0.001227251 9 8 0.003822814 -0.003301860 -0.000358423 10 8 0.002017728 -0.000781980 -0.000474842 11 6 0.001257837 -0.000540850 0.000473638 12 1 0.000069491 -0.000053152 0.000078774 13 1 0.000054851 0.000048106 -0.000000575 14 1 0.000101030 -0.000096267 0.000102116 15 1 -0.001613246 0.001717531 0.001670833 16 6 0.011421033 -0.003394618 -0.005147840 17 8 0.002072547 0.002092117 -0.002344494 18 8 0.005390168 0.003418418 -0.009309807 19 6 0.000165850 -0.000869320 -0.000778490 20 1 0.000023316 -0.000073447 -0.000083683 21 1 -0.000011656 -0.000089324 -0.000149684 22 1 -0.000012111 -0.000045951 -0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.041178100 RMS 0.006831457 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= -0.0006716377 Current lowest Hessian eigenvalue = 0.0000583903 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001480 at pt 29 Maximum DWI gradient std dev = 0.001509442 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.93558 # 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 0.870643 0.851057 -1.185908 2 6 0 1.192254 2.137903 -0.508287 3 6 0 0.116445 2.163750 0.303366 4 6 0 -0.678288 1.074446 -0.338974 5 6 0 1.279889 -0.468370 -0.630171 6 1 0 0.866251 0.849444 -2.286163 7 1 0 2.015854 2.794463 -0.679286 8 1 0 -0.150749 2.722493 1.177298 9 8 0 0.950916 -1.532774 -1.111932 10 8 0 1.946385 -0.360725 0.555596 11 6 0 2.139941 -1.599185 1.298082 12 1 0 2.944362 -1.337447 1.993622 13 1 0 1.205670 -1.827823 1.822613 14 1 0 2.424596 -2.415254 0.625167 15 1 0 -1.337511 1.395040 -1.167598 16 6 0 -1.502738 0.232884 0.640033 17 8 0 -2.261655 -0.816851 0.163461 18 8 0 -1.653847 0.431855 1.825523 19 6 0 -2.179835 -1.204164 -1.225603 20 1 0 -2.566377 -0.407625 -1.864084 21 1 0 -1.149959 -1.490063 -1.483688 22 1 0 -2.836887 -2.084662 -1.258971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489489 0.000000 3 C 2.123656 1.347893 0.000000 4 C 1.779434 2.158364 1.493581 0.000000 5 C 1.489031 2.610593 3.025417 2.509887 0.000000 6 H 1.100265 2.219740 2.999212 2.495550 2.156395 7 H 2.311925 1.067065 2.229609 3.214446 3.345165 8 H 3.182806 2.233070 1.071141 2.300747 3.936403 9 O 2.386329 3.727801 4.045207 3.170073 1.213785 10 O 2.378754 2.818457 3.128142 3.122319 1.364495 11 C 3.712817 4.257571 4.386762 4.215527 2.395119 12 H 4.381697 4.626823 4.807542 4.937795 3.226461 13 H 4.042257 4.600029 4.407628 4.079819 2.805312 14 H 4.045189 4.851250 5.137937 4.768172 2.583909 15 H 2.274246 2.717765 2.206499 1.106333 3.257592 16 C 3.057635 3.494384 2.542310 1.531797 3.138182 17 O 3.796578 4.594704 3.815615 2.517240 3.646070 18 O 3.951898 4.056792 2.906950 2.459612 3.930349 19 C 3.678441 4.801556 4.353561 2.869289 3.586869 20 H 3.722540 4.737637 4.302016 2.843831 4.039801 21 H 3.106822 4.427133 4.260011 2.847727 2.770652 22 H 4.729648 5.884519 5.404820 3.935215 4.467174 6 7 8 9 10 6 H 0.000000 7 H 2.772497 0.000000 8 H 4.066714 2.854164 0.000000 9 O 2.657244 4.477304 4.955959 0.000000 10 O 3.272123 3.388948 3.780306 2.268327 0.000000 11 C 4.523813 4.819701 4.892724 2.688189 1.456892 12 H 5.236181 5.007918 5.170030 3.695463 2.004461 13 H 4.915792 5.318028 4.791834 2.960323 2.075180 14 H 4.643548 5.386076 5.773534 2.442953 2.110597 15 H 2.530895 3.666318 2.944328 3.716462 4.103179 16 C 3.815085 4.547832 2.883519 3.493901 3.500849 17 O 4.308247 5.661174 4.243906 3.529842 4.250814 18 O 4.840582 5.032165 2.815408 4.390125 3.899047 19 C 3.823707 5.821622 5.030881 3.150001 4.572718 20 H 3.679851 5.714363 4.988276 3.768692 5.120749 21 H 3.190981 5.387633 5.081820 2.133940 3.875749 22 H 4.835012 6.905866 6.021585 3.830620 5.398547 11 12 13 14 15 11 C 0.000000 12 H 1.095160 0.000000 13 H 1.095569 1.814597 0.000000 14 H 1.095359 1.817827 1.806857 0.000000 15 H 5.209380 5.982828 5.078974 5.646751 0.000000 16 C 4.130207 4.906611 3.602843 4.736750 2.155328 17 O 4.612317 5.542844 3.974569 4.972828 2.741938 18 O 4.335453 4.929727 3.644584 5.116696 3.160153 19 C 5.018515 6.052980 4.598067 5.108118 2.732900 20 H 5.793836 6.790781 5.462329 5.927626 2.290155 21 H 4.309709 5.373866 4.073659 4.252140 2.908420 22 H 5.616318 6.675368 5.089636 5.598435 3.790094 16 17 18 19 20 16 C 0.000000 17 O 1.380224 0.000000 18 O 1.211532 2.165905 0.000000 19 C 2.450340 1.444370 3.501798 0.000000 20 H 2.795028 2.090756 3.892382 1.091580 0.000000 21 H 2.757388 2.098138 3.859864 1.099541 1.822803 22 H 3.279816 1.990364 4.152896 1.099140 1.803272 21 22 21 H 0.000000 22 H 1.802713 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1326392 0.8393673 0.7169448 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6233039246 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000320 0.000058 0.000161 Rot= 1.000000 -0.000006 -0.000029 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.169972750619 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.76D-05 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=2.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.34D-07 Max=5.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.34D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.57D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.90D-08 NDo= 69 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 -0.039978825 -0.004381382 0.016227963 2 6 0.004134826 -0.000551993 0.009326914 3 6 0.000262841 0.013446613 0.000150585 4 6 0.013923056 -0.003378400 -0.010604783 5 6 -0.000239474 -0.002727428 0.001001922 6 1 -0.004767042 -0.000076126 0.001265026 7 1 0.002042288 -0.002284014 0.001245442 8 1 -0.001585106 0.001996013 -0.001196674 9 8 0.004178563 -0.003543745 -0.000470224 10 8 0.002053955 -0.000790548 -0.000651703 11 6 0.001360961 -0.000524382 0.000430708 12 1 0.000076874 -0.000046508 0.000073895 13 1 0.000064055 0.000051028 -0.000002919 14 1 0.000111595 -0.000096945 0.000102503 15 1 -0.001444527 0.001529768 0.001566167 16 6 0.011378625 -0.003178844 -0.005245537 17 8 0.002412998 0.002203581 -0.002564837 18 8 0.005841809 0.003521424 -0.009505711 19 6 0.000183569 -0.000929829 -0.000888814 20 1 0.000022830 -0.000083759 -0.000098228 21 1 -0.000016310 -0.000107395 -0.000166961 22 1 -0.000017562 -0.000047129 0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.039978825 RMS 0.006632459 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 = 0.000001440 at pt 29 Maximum DWI gradient std dev = 0.001449071 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 = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 2.11154 # 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 0.852215 0.848984 -1.178326 2 6 0 1.194117 2.137448 -0.503962 3 6 0 0.116470 2.170052 0.303437 4 6 0 -0.672131 1.073103 -0.343613 5 6 0 1.279606 -0.469649 -0.629673 6 1 0 0.840377 0.848946 -2.279150 7 1 0 2.027128 2.781687 -0.672585 8 1 0 -0.159435 2.733641 1.170768 9 8 0 0.952452 -1.534067 -1.112119 10 8 0 1.947112 -0.361006 0.555333 11 6 0 2.140606 -1.599425 1.298272 12 1 0 2.944815 -1.337683 1.994017 13 1 0 1.206059 -1.827532 1.822592 14 1 0 2.425253 -2.415795 0.625738 15 1 0 -1.345345 1.403204 -1.159345 16 6 0 -1.497426 0.231444 0.637557 17 8 0 -2.260741 -0.816058 0.162516 18 8 0 -1.651705 0.433112 1.822152 19 6 0 -2.179744 -1.204616 -1.226050 20 1 0 -2.566252 -0.408125 -1.864680 21 1 0 -1.150064 -1.490720 -1.484675 22 1 0 -2.837004 -2.084929 -1.258919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493922 0.000000 3 C 2.117112 1.346952 0.000000 4 C 1.752314 2.154396 1.497953 0.000000 5 C 1.490797 2.611526 3.031765 2.504235 0.000000 6 H 1.100887 2.221860 2.989836 2.466623 2.156939 7 H 2.317658 1.066483 2.230993 3.211461 3.336438 8 H 3.177044 2.234338 1.070522 2.305123 3.946326 9 O 2.386077 3.729381 4.052550 3.166577 1.213578 10 O 2.380850 2.816271 3.133841 3.118527 1.364407 11 C 3.713246 4.255363 4.392696 4.213038 2.394721 12 H 4.384546 4.624000 4.812671 4.935454 3.226477 13 H 4.036639 4.597180 4.413130 4.078447 2.804079 14 H 4.048194 4.850148 5.144351 4.765064 2.583805 15 H 2.266449 2.723511 2.205605 1.107972 3.267797 16 C 3.033084 3.490032 2.544504 1.533688 3.131982 17 O 3.776336 4.593848 3.819404 2.519678 3.644396 18 O 3.930068 4.051453 2.906871 2.461645 3.926705 19 C 3.662284 4.803513 4.358935 2.870470 3.586495 20 H 3.706389 4.740450 4.306359 2.845237 4.039759 21 H 3.094703 4.429513 4.266463 2.846688 2.770724 22 H 4.714306 5.886287 5.410068 3.936703 4.466717 6 7 8 9 10 6 H 0.000000 7 H 2.779373 0.000000 8 H 4.056307 2.860300 0.000000 9 O 2.655800 4.469212 4.966004 0.000000 10 O 3.274620 3.375012 3.793829 2.268439 0.000000 11 C 4.525822 4.805341 4.907332 2.688116 1.457079 12 H 5.241179 4.992207 5.185536 3.695424 2.004775 13 H 4.911369 5.305183 4.805596 2.960231 2.075043 14 H 4.648520 5.371961 5.787431 2.442690 2.110860 15 H 2.517647 3.675694 2.933576 3.729566 4.110089 16 C 3.788642 4.543424 2.887130 3.490029 3.496084 17 O 4.283795 5.659239 4.246459 3.530558 4.250577 18 O 4.817060 5.027259 2.818440 4.388779 3.897043 19 C 3.800956 5.821916 5.033513 3.151534 4.573395 20 H 3.654741 5.717966 4.987725 3.770328 5.121439 21 H 3.172867 5.385861 5.087037 2.135708 3.876904 22 H 4.813692 6.905616 6.024232 3.832098 5.399184 11 12 13 14 15 11 C 0.000000 12 H 1.095136 0.000000 13 H 1.095592 1.814555 0.000000 14 H 1.095347 1.817817 1.806916 0.000000 15 H 5.216082 5.988458 5.083234 5.655853 0.000000 16 C 4.126004 4.902617 3.598962 4.732380 2.150582 17 O 4.612533 5.542951 3.974624 4.973155 2.740508 18 O 4.334430 4.928819 3.643808 5.115590 3.150279 19 C 5.019312 6.053730 4.598468 5.109018 2.738867 20 H 5.794650 6.791574 5.462694 5.928578 2.295435 21 H 4.311047 5.375198 4.074651 4.253528 2.918693 22 H 5.617076 6.676032 5.090022 5.599352 3.795001 16 17 18 19 20 16 C 0.000000 17 O 1.380425 0.000000 18 O 1.211502 2.164658 0.000000 19 C 2.449665 1.444179 3.500359 0.000000 20 H 2.795107 2.090279 3.890605 1.091620 0.000000 21 H 2.755064 2.098097 3.858482 1.099537 1.822636 22 H 3.279737 1.990626 4.151923 1.099101 1.803310 21 22 21 H 0.000000 22 H 1.802725 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1330240 0.8410428 0.7172793 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7543050309 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000307 0.000043 0.000155 Rot= 1.000000 -0.000003 -0.000028 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.172865047259 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.50D-05 Max=9.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=3.24D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.09D-07 Max=5.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.29D-07 Max=9.76D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.32D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.39D-08 NDo= 69 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 -0.037934335 -0.004412263 0.015823258 2 6 0.003797367 -0.001369986 0.008975217 3 6 -0.000168110 0.013266098 0.000169451 4 6 0.011956697 -0.002259772 -0.009002134 5 6 -0.000983562 -0.002673990 0.001098010 6 1 -0.004424822 -0.000104820 0.001234776 7 1 0.001919459 -0.002300736 0.001149289 8 1 -0.001496532 0.001952344 -0.001155489 9 8 0.004502949 -0.003763448 -0.000590531 10 8 0.002056262 -0.000797361 -0.000829358 11 6 0.001457639 -0.000495504 0.000375404 12 1 0.000084640 -0.000037256 0.000066547 13 1 0.000074502 0.000052302 -0.000004507 14 1 0.000122406 -0.000095511 0.000100709 15 1 -0.001283027 0.001346112 0.001436068 16 6 0.011121713 -0.002905135 -0.005250206 17 8 0.002753879 0.002272361 -0.002772952 18 8 0.006259733 0.003579964 -0.009531478 19 6 0.000205669 -0.000984831 -0.001007079 20 1 0.000022025 -0.000094309 -0.000113590 21 1 -0.000021069 -0.000126606 -0.000184463 22 1 -0.000023486 -0.000047653 0.000013058 ------------------------------------------------------------------- Cartesian Forces: Max 0.037934335 RMS 0.006315564 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 = 0.000001395 at pt 29 Maximum DWI gradient std dev = 0.001466199 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 2.28748 # 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 0.833844 0.846767 -1.170559 2 6 0 1.195906 2.136548 -0.499556 3 6 0 0.116283 2.176629 0.303514 4 6 0 -0.666673 1.072266 -0.347691 5 6 0 1.278930 -0.470981 -0.629090 6 1 0 0.815100 0.848242 -2.271952 7 1 0 2.038323 2.768088 -0.666033 8 1 0 -0.168070 2.745211 1.164095 9 8 0 0.954201 -1.535522 -1.112365 10 8 0 1.947880 -0.361309 0.554988 11 6 0 2.141360 -1.599664 1.298444 12 1 0 2.945346 -1.337872 1.994386 13 1 0 1.206540 -1.827222 1.822563 14 1 0 2.426017 -2.416355 0.626328 15 1 0 -1.352729 1.410812 -1.151372 16 6 0 -1.491963 0.230065 0.634946 17 8 0 -2.259641 -0.815198 0.161436 18 8 0 -1.649278 0.434462 1.818593 19 6 0 -2.179633 -1.205123 -1.226587 20 1 0 -2.566124 -0.408719 -1.865407 21 1 0 -1.150204 -1.491536 -1.485830 22 1 0 -2.837164 -2.085215 -1.258815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498289 0.000000 3 C 2.110999 1.346148 0.000000 4 C 1.726126 2.150572 1.502234 0.000000 5 C 1.492565 2.612065 3.038311 2.499233 0.000000 6 H 1.101553 2.223991 2.980936 2.438978 2.157425 7 H 2.323100 1.065938 2.232506 3.208451 3.327103 8 H 3.171519 2.235763 1.069926 2.309296 3.956414 9 O 2.386037 3.730691 4.060404 3.164255 1.213363 10 O 2.382863 2.813684 3.139923 3.115422 1.364391 11 C 3.713569 4.252760 4.399001 4.211177 2.394389 12 H 4.387250 4.620809 4.818128 4.933636 3.226619 13 H 4.030868 4.593890 4.418935 4.077494 2.802719 14 H 4.051145 4.848681 5.151172 4.762763 2.583865 15 H 2.258233 2.728937 2.204804 1.109589 3.277125 16 C 3.008246 3.485171 2.546647 1.534921 3.125236 17 O 3.755794 4.592442 3.823118 2.521761 3.642101 18 O 3.907803 4.045489 2.906512 2.462741 3.922420 19 C 3.646153 4.805164 4.364480 2.871934 3.585753 20 H 3.690371 4.743079 4.310863 2.846873 4.039405 21 H 3.082774 4.431699 4.273309 2.846443 2.770600 22 H 4.699000 5.887734 5.415443 3.938383 4.465929 6 7 8 9 10 6 H 0.000000 7 H 2.785868 0.000000 8 H 4.046175 2.866716 0.000000 9 O 2.654490 4.460448 4.976588 0.000000 10 O 3.276857 3.360386 3.807718 2.268533 0.000000 11 C 4.527575 4.790307 4.922342 2.688021 1.457287 12 H 5.245825 4.975884 5.201375 3.695352 2.005113 13 H 4.906769 5.291677 4.819779 2.960163 2.074906 14 H 4.653243 5.357140 5.801744 2.442368 2.111141 15 H 2.504329 3.684696 2.923255 3.742235 4.116563 16 C 3.762278 4.538395 2.891133 3.486274 3.491223 17 O 4.259394 5.656602 4.249295 3.531319 4.250192 18 O 4.793426 5.021711 2.821684 4.387420 3.894804 19 C 3.778560 5.821665 5.036554 3.153272 4.574101 20 H 3.630138 5.721148 4.987566 3.772193 5.122186 21 H 3.155148 5.383602 5.092809 2.137739 3.878205 22 H 4.792769 6.904804 6.027235 3.833804 5.399850 11 12 13 14 15 11 C 0.000000 12 H 1.095109 0.000000 13 H 1.095615 1.814506 0.000000 14 H 1.095333 1.817804 1.806981 0.000000 15 H 5.222376 5.993704 5.087141 5.664480 0.000000 16 C 4.121792 4.898592 3.595105 4.728020 2.145805 17 O 4.612698 5.542994 3.974663 4.973451 2.738809 18 O 4.333262 4.927741 3.642928 5.114360 3.140365 19 C 5.020202 6.054560 4.598966 5.110028 2.744548 20 H 5.795576 6.792468 5.463173 5.929655 2.300623 21 H 4.312570 5.376713 4.075830 4.255097 2.928566 22 H 5.617920 6.676770 5.090480 5.600400 3.799644 16 17 18 19 20 16 C 0.000000 17 O 1.380622 0.000000 18 O 1.211424 2.163415 0.000000 19 C 2.449073 1.443970 3.498948 0.000000 20 H 2.795287 2.089796 3.888884 1.091661 0.000000 21 H 2.752889 2.098039 3.857169 1.099529 1.822471 22 H 3.279697 1.990876 4.150938 1.099066 1.803345 21 22 21 H 0.000000 22 H 1.802727 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334478 0.8427702 0.7176070 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8897936020 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000295 0.000029 0.000148 Rot= 1.000000 0.000001 -0.000027 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.175584557169 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.58D-04 Max=2.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.28D-05 Max=9.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=3.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.87D-07 Max=4.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.25D-07 Max=8.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.12D-08 Max=1.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=1.93D-08 NDo= 69 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 -0.035096558 -0.004433118 0.015041279 2 6 0.003364551 -0.002195743 0.008562792 3 6 -0.000581346 0.012950440 0.000149968 4 6 0.009591280 -0.001039392 -0.007199391 5 6 -0.001730819 -0.002617781 0.001213659 6 1 -0.004021277 -0.000134522 0.001175139 7 1 0.001772701 -0.002289418 0.001054928 8 1 -0.001383423 0.001899885 -0.001106214 9 8 0.004784564 -0.003959450 -0.000715233 10 8 0.002020963 -0.000804956 -0.001000042 11 6 0.001547359 -0.000454565 0.000309553 12 1 0.000092890 -0.000025432 0.000056759 13 1 0.000086316 0.000051513 -0.000005010 14 1 0.000133460 -0.000091851 0.000096678 15 1 -0.001136236 0.001176099 0.001288452 16 6 0.010638000 -0.002575845 -0.005153688 17 8 0.003086469 0.002288815 -0.002961796 18 8 0.006631934 0.003586821 -0.009365219 19 6 0.000233282 -0.001033034 -0.001132925 20 1 0.000021223 -0.000104703 -0.000129470 21 1 -0.000025624 -0.000146351 -0.000201872 22 1 -0.000029708 -0.000047412 0.000021652 ------------------------------------------------------------------- Cartesian Forces: Max 0.035096558 RMS 0.005895677 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 = 0.000001325 at pt 29 Maximum DWI gradient std dev = 0.001560996 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17593 NET REACTION COORDINATE UP TO THIS POINT = 2.46341 # 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 0.815661 0.844360 -1.162660 2 6 0 1.197590 2.135124 -0.495020 3 6 0 0.115856 2.183550 0.303576 4 6 0 -0.662127 1.072046 -0.351101 5 6 0 1.277796 -0.472397 -0.628392 6 1 0 0.790477 0.847288 -2.264615 7 1 0 2.049459 2.753522 -0.659522 8 1 0 -0.176627 2.757396 1.157203 9 8 0 0.956201 -1.537174 -1.112682 10 8 0 1.948690 -0.361640 0.554547 11 6 0 2.142224 -1.599896 1.298592 12 1 0 2.945976 -1.337991 1.994715 13 1 0 1.207142 -1.826898 1.822533 14 1 0 2.426918 -2.416930 0.626933 15 1 0 -1.359820 1.418013 -1.143691 16 6 0 -1.486367 0.228764 0.632196 17 8 0 -2.258316 -0.814272 0.160193 18 8 0 -1.646506 0.435917 1.814846 19 6 0 -2.179497 -1.205696 -1.227240 20 1 0 -2.565989 -0.409429 -1.866299 21 1 0 -1.150383 -1.492548 -1.487194 22 1 0 -2.837378 -2.085520 -1.258645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502559 0.000000 3 C 2.105470 1.345454 0.000000 4 C 1.701272 2.146950 1.506420 0.000000 5 C 1.494275 2.612161 3.045114 2.495094 0.000000 6 H 1.102247 2.226147 2.972593 2.412905 2.157841 7 H 2.328155 1.065438 2.234110 3.205493 3.317075 8 H 3.166402 2.237305 1.069357 2.313243 3.966769 9 O 2.386201 3.731696 4.068876 3.163388 1.213142 10 O 2.384741 2.810618 3.146467 3.113201 1.364445 11 C 3.713747 4.249677 4.405756 4.210125 2.394109 12 H 4.389751 4.617160 4.823979 4.932498 3.226882 13 H 4.024953 4.590072 4.425136 4.077098 2.801195 14 H 4.053986 4.846775 5.158487 4.761481 2.584092 15 H 2.249924 2.734112 2.204144 1.111156 3.285757 16 C 2.983253 3.479720 2.548784 1.535373 3.117901 17 O 3.735015 4.590373 3.826773 2.523378 3.639070 18 O 3.885181 4.038770 2.905870 2.462720 3.917395 19 C 3.630134 4.806448 4.370243 2.873698 3.584581 20 H 3.674595 4.745490 4.315575 2.848733 4.038695 21 H 3.071122 4.433665 4.280644 2.847146 2.770253 22 H 4.683813 5.888796 5.420985 3.940250 4.464755 6 7 8 9 10 6 H 0.000000 7 H 2.791968 0.000000 8 H 4.036414 2.873320 0.000000 9 O 2.653314 4.450915 4.987886 0.000000 10 O 3.278817 3.344900 3.822113 2.268605 0.000000 11 C 4.529059 4.774418 4.937920 2.687904 1.457511 12 H 5.250097 4.958750 5.217688 3.695240 2.005474 13 H 4.902006 5.277342 4.834587 2.960135 2.074768 14 H 4.657694 5.341444 5.816639 2.441975 2.111436 15 H 2.491180 3.693398 2.913418 3.754737 4.122792 16 C 3.736055 4.532660 2.895692 3.482711 3.486291 17 O 4.235046 5.653142 4.252560 3.532127 4.249622 18 O 4.769708 5.015371 2.825297 4.386068 3.892285 19 C 3.756546 5.820806 5.040153 3.155250 4.574836 20 H 3.606086 5.723891 4.987924 3.774330 5.122997 21 H 3.137858 5.380812 5.099319 2.140080 3.879679 22 H 4.772281 6.903365 6.030733 3.835782 5.400544 11 12 13 14 15 11 C 0.000000 12 H 1.095079 0.000000 13 H 1.095638 1.814447 0.000000 14 H 1.095317 1.817789 1.807055 0.000000 15 H 5.228464 5.998752 5.090896 5.672855 0.000000 16 C 4.117616 4.894573 3.591328 4.723719 2.141051 17 O 4.612799 5.542960 3.974693 4.973709 2.736878 18 O 4.331920 4.926458 3.641936 5.112988 3.130438 19 C 5.021205 6.055491 4.599601 5.111175 2.750036 20 H 5.796638 6.793483 5.463809 5.930884 2.305764 21 H 4.314323 5.378450 4.077254 4.256888 2.938234 22 H 5.618873 6.677599 5.091040 5.601611 3.804094 16 17 18 19 20 16 C 0.000000 17 O 1.380803 0.000000 18 O 1.211287 2.162212 0.000000 19 C 2.448592 1.443743 3.497607 0.000000 20 H 2.795595 2.089313 3.887272 1.091702 0.000000 21 H 2.750929 2.097965 3.855980 1.099517 1.822308 22 H 3.279698 1.991101 4.149960 1.099038 1.803379 21 22 21 H 0.000000 22 H 1.802721 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1338999 0.8445494 0.7179204 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0282057029 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000282 0.000016 0.000140 Rot= 1.000000 0.000005 -0.000025 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.178092745626 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.55D-04 Max=2.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.42D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.22D-07 Max=8.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=1.73D-08 NDo= 69 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 -0.031569082 -0.004425523 0.013911297 2 6 0.002858790 -0.003004167 0.008097956 3 6 -0.000976048 0.012497553 0.000086321 4 6 0.006940468 0.000258038 -0.005295098 5 6 -0.002445608 -0.002569823 0.001341625 6 1 -0.003569305 -0.000163110 0.001089276 7 1 0.001605629 -0.002247766 0.000967634 8 1 -0.001247949 0.001840326 -0.001051173 9 8 0.005009913 -0.004129803 -0.000838824 10 8 0.001943392 -0.000816258 -0.001154874 11 6 0.001629857 -0.000402433 0.000235713 12 1 0.000101736 -0.000011182 0.000044643 13 1 0.000099617 0.000048213 -0.000004067 14 1 0.000144745 -0.000085905 0.000090426 15 1 -0.001008580 0.001027226 0.001130866 16 6 0.009916486 -0.002191689 -0.004948282 17 8 0.003400239 0.002242866 -0.003121728 18 8 0.006942563 0.003532123 -0.008983287 19 6 0.000267813 -0.001072257 -0.001264975 20 1 0.000020839 -0.000114371 -0.000145401 21 1 -0.000029574 -0.000165806 -0.000218690 22 1 -0.000035943 -0.000046253 0.000030641 ------------------------------------------------------------------- Cartesian Forces: Max 0.031569082 RMS 0.005396498 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 = 0.000001212 at pt 29 Maximum DWI gradient std dev = 0.001722492 at pt 36 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 = 0.17591 NET REACTION COORDINATE UP TO THIS POINT = 2.63932 # 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 0.797860 0.841721 -1.154701 2 6 0 1.199132 2.133076 -0.490304 3 6 0 0.115150 2.190881 0.303592 4 6 0 -0.658745 1.072599 -0.353727 5 6 0 1.276133 -0.473936 -0.627542 6 1 0 0.766646 0.846043 -2.257200 7 1 0 2.060530 2.737856 -0.652919 8 1 0 -0.185044 2.770413 1.150002 9 8 0 0.958497 -1.539072 -1.113087 10 8 0 1.949539 -0.362013 0.553996 11 6 0 2.143227 -1.600119 1.298709 12 1 0 2.946738 -1.338013 1.994984 13 1 0 1.207909 -1.826574 1.822513 14 1 0 2.427995 -2.417516 0.627550 15 1 0 -1.366790 1.424981 -1.136320 16 6 0 -1.480692 0.227575 0.629316 17 8 0 -2.256717 -0.813285 0.158757 18 8 0 -1.643320 0.437483 1.810931 19 6 0 -2.179323 -1.206349 -1.228041 20 1 0 -2.565839 -0.410277 -1.867397 21 1 0 -1.150604 -1.493801 -1.488817 22 1 0 -2.837658 -2.085845 -1.258393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506666 0.000000 3 C 2.100702 1.344852 0.000000 4 C 1.678262 2.143588 1.510476 0.000000 5 C 1.495859 2.611757 3.052236 2.492087 0.000000 6 H 1.102949 2.228322 2.964910 2.388781 2.158172 7 H 2.332691 1.064993 2.235754 3.202663 3.306286 8 H 3.161900 2.238916 1.068823 2.316930 3.977499 9 O 2.386569 3.732350 4.078084 3.164321 1.212915 10 O 2.386417 2.806981 3.153562 3.112108 1.364563 11 C 3.713734 4.246014 4.413053 4.210109 2.393864 12 H 4.391974 4.612943 4.830299 4.932241 3.227258 13 H 4.018923 4.585632 4.431838 4.077453 2.799473 14 H 4.056647 4.844336 5.166384 4.761489 2.584482 15 H 2.241927 2.739103 2.203655 1.112633 3.293901 16 C 2.958326 3.473606 2.550957 1.534938 3.109967 17 O 3.714116 4.587507 3.830372 2.524424 3.635169 18 O 3.862350 4.031160 2.904943 2.461403 3.911527 19 C 3.614359 4.807283 4.376264 2.875793 3.582905 20 H 3.659222 4.747634 4.320523 2.850811 4.037579 21 H 3.059871 4.435372 4.288561 2.848994 2.769652 22 H 4.668874 5.889391 5.426718 3.942315 4.463127 6 7 8 9 10 6 H 0.000000 7 H 2.797643 0.000000 8 H 4.027150 2.879963 0.000000 9 O 2.652277 4.440534 5.000092 0.000000 10 O 3.280466 3.328385 3.837155 2.268656 0.000000 11 C 4.530251 4.757491 4.954242 2.687764 1.457745 12 H 5.253948 4.940593 5.234617 3.695083 2.005849 13 H 4.897106 5.262009 4.850245 2.960171 2.074630 14 H 4.661833 5.324705 5.832284 2.441498 2.111735 15 H 2.478525 3.701869 2.904130 3.767374 4.128989 16 C 3.710122 4.526134 2.901007 3.479461 3.481346 17 O 4.210813 5.648721 4.256441 3.532981 4.248818 18 O 4.746003 5.008071 2.829480 4.384758 3.889436 19 C 3.734999 5.819267 5.044489 3.157504 4.575594 20 H 3.582700 5.726167 4.988954 3.776785 5.123876 21 H 3.121079 5.377456 5.106779 2.142785 3.881355 22 H 4.752325 6.901227 6.034896 3.838081 5.401260 11 12 13 14 15 11 C 0.000000 12 H 1.095047 0.000000 13 H 1.095660 1.814378 0.000000 14 H 1.095301 1.817772 1.807141 0.000000 15 H 5.234579 6.003809 5.094740 5.681234 0.000000 16 C 4.113556 4.890629 3.587732 4.719570 2.136404 17 O 4.612820 5.542835 3.974729 4.973917 2.734782 18 O 4.330373 4.924926 3.640823 5.111459 3.120563 19 C 5.022347 6.056545 4.600424 5.112488 2.755453 20 H 5.797866 6.794644 5.464659 5.932297 2.310923 21 H 4.316356 5.380460 4.078998 4.258947 2.947929 22 H 5.619958 6.678545 5.091740 5.603026 3.808446 16 17 18 19 20 16 C 0.000000 17 O 1.380953 0.000000 18 O 1.211084 2.161101 0.000000 19 C 2.448264 1.443502 3.496404 0.000000 20 H 2.796064 2.088844 3.885851 1.091742 0.000000 21 H 2.749287 2.097876 3.854992 1.099498 1.822152 22 H 3.279743 1.991284 4.149022 1.099017 1.803413 21 22 21 H 0.000000 22 H 1.802710 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1343624 0.8463751 0.7182095 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1670330149 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000267 0.000005 0.000131 Rot= 1.000000 0.000009 -0.000024 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.180363328135 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.53D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.92D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=3.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.53D-07 Max=4.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.20D-07 Max=7.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.86D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.81D-08 NDo= 69 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 -0.027531926 -0.004365348 0.012498665 2 6 0.002308933 -0.003760643 0.007591132 3 6 -0.001347823 0.011906943 -0.000025695 4 6 0.004179725 0.001590547 -0.003427151 5 6 -0.003087909 -0.002539055 0.001470303 6 1 -0.003084361 -0.000187740 0.000982567 7 1 0.001422941 -0.002173676 0.000891953 8 1 -0.001093794 0.001773880 -0.000992566 9 8 0.005163441 -0.004271105 -0.000954020 10 8 0.001818098 -0.000834457 -0.001283749 11 6 0.001705242 -0.000340951 0.000157498 12 1 0.000111293 0.000005175 0.000030449 13 1 0.000114490 0.000041966 -0.000001299 14 1 0.000156221 -0.000077738 0.000082106 15 1 -0.000901202 0.000904671 0.000970260 16 6 0.008954736 -0.001752659 -0.004629807 17 8 0.003682340 0.002125759 -0.003239827 18 8 0.007171308 0.003403670 -0.008365557 19 6 0.000310965 -0.001098961 -0.001399868 20 1 0.000021396 -0.000122489 -0.000160641 21 1 -0.000032378 -0.000183826 -0.000234124 22 1 -0.000041736 -0.000043960 0.000039371 ------------------------------------------------------------------- Cartesian Forces: Max 0.027531926 RMS 0.004852463 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 = 0.000001049 at pt 33 Maximum DWI gradient std dev = 0.001920572 at pt 36 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 = 0.17587 NET REACTION COORDINATE UP TO THIS POINT = 2.81519 # 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 0.780704 0.838824 -1.146789 2 6 0 1.200488 2.130294 -0.485365 3 6 0 0.114113 2.198668 0.303521 4 6 0 -0.656791 1.074115 -0.355474 5 6 0 1.273869 -0.475648 -0.626505 6 1 0 0.743867 0.844475 -2.249792 7 1 0 2.071480 2.721013 -0.646061 8 1 0 -0.193205 2.784467 1.142406 9 8 0 0.961130 -1.541266 -1.113597 10 8 0 1.950415 -0.362443 0.553320 11 6 0 2.144401 -1.600326 1.298789 12 1 0 2.947674 -1.337899 1.995165 13 1 0 1.208896 -1.826274 1.822521 14 1 0 2.429298 -2.418100 0.628169 15 1 0 -1.373798 1.431921 -1.129298 16 6 0 -1.475048 0.226557 0.626334 17 8 0 -2.254791 -0.812257 0.157098 18 8 0 -1.639653 0.439154 1.806912 19 6 0 -2.179095 -1.207094 -1.229032 20 1 0 -2.565660 -0.411285 -1.868746 21 1 0 -1.150868 -1.495343 -1.490754 22 1 0 -2.838017 -2.086187 -1.258045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510496 0.000000 3 C 2.096883 1.344331 0.000000 4 C 1.657689 2.140531 1.514327 0.000000 5 C 1.497246 2.610793 3.059730 2.490516 0.000000 6 H 1.103632 2.230479 2.958011 2.367069 2.158399 7 H 2.336551 1.064612 2.237373 3.200028 3.294724 8 H 3.158234 2.240527 1.068333 2.320315 3.988697 9 O 2.387150 3.732603 4.088125 3.167433 1.212686 10 O 2.387811 2.802677 3.161280 3.112415 1.364741 11 C 3.713485 4.241662 4.420970 4.211400 2.393633 12 H 4.393832 4.608042 4.837151 4.933100 3.227732 13 H 4.012841 4.580484 4.439151 4.078811 2.797524 14 H 4.059050 4.841262 5.174941 4.763093 2.585022 15 H 2.234714 2.743961 2.203349 1.113970 3.301782 16 C 2.933812 3.466783 2.553206 1.533573 3.101490 17 O 3.693293 4.583701 3.833903 2.524823 3.630259 18 O 3.839559 4.022548 2.903751 2.458680 3.904740 19 C 3.599022 4.807576 4.382549 2.878269 3.580645 20 H 3.644468 4.749446 4.325711 2.853101 4.036000 21 H 3.049199 4.436770 4.297128 2.852207 2.768764 22 H 4.654375 5.889420 5.432636 3.944602 4.460973 6 7 8 9 10 6 H 0.000000 7 H 2.802838 0.000000 8 H 4.018542 2.886423 0.000000 9 O 2.651397 4.429277 5.013383 0.000000 10 O 3.281745 3.310721 3.852943 2.268683 0.000000 11 C 4.531111 4.739380 4.971445 2.687606 1.457980 12 H 5.257298 4.921235 5.252259 3.694877 2.006229 13 H 4.892124 5.245547 4.866968 2.960305 2.074493 14 H 4.665590 5.306805 5.848817 2.440923 2.112026 15 H 2.466800 3.710151 2.895483 3.780473 4.135376 16 C 3.684767 4.518757 2.907294 3.476711 3.476499 17 O 4.186864 5.643198 4.261149 3.533874 4.247714 18 O 4.722531 4.999647 2.834479 4.383550 3.886211 19 C 3.714108 5.816982 5.049757 3.160065 4.576360 20 H 3.560211 5.727942 4.990833 3.779597 5.124815 21 H 3.104982 5.373518 5.115410 2.145901 3.883254 22 H 4.733100 6.898322 6.039906 3.840744 5.401982 11 12 13 14 15 11 C 0.000000 12 H 1.095014 0.000000 13 H 1.095682 1.814295 0.000000 14 H 1.095286 1.817753 1.807239 0.000000 15 H 5.240978 6.009101 5.098958 5.689893 0.000000 16 C 4.109757 4.886890 3.584485 4.715731 2.131994 17 O 4.612743 5.542601 3.974794 4.974065 2.732635 18 O 4.328595 4.923102 3.639593 5.109765 3.110883 19 C 5.023657 6.057749 4.601504 5.114002 2.760951 20 H 5.799291 6.795975 5.465795 5.933927 2.316188 21 H 4.318723 5.382794 4.081151 4.261326 2.957908 22 H 5.621205 6.679635 5.092636 5.604692 3.812819 16 17 18 19 20 16 C 0.000000 17 O 1.381055 0.000000 18 O 1.210809 2.160164 0.000000 19 C 2.448146 1.443254 3.495438 0.000000 20 H 2.796730 2.088411 3.884739 1.091778 0.000000 21 H 2.748106 2.097777 3.854321 1.099471 1.822003 22 H 3.279840 1.991402 4.148178 1.099010 1.803449 21 22 21 H 0.000000 22 H 1.802698 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1348061 0.8482327 0.7184610 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3024323240 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000250 -0.000004 0.000120 Rot= 1.000000 0.000013 -0.000022 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.182386402416 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.51D-04 Max=3.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.23D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.40D-07 Max=4.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.19D-07 Max=6.72D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.79D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.85D-08 NDo= 69 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 -0.023257223 -0.004228281 0.010912196 2 6 0.001752201 -0.004417758 0.007058176 3 6 -0.001685516 0.011186304 -0.000186193 4 6 0.001544377 0.002889109 -0.001768719 5 6 -0.003615459 -0.002530253 0.001583611 6 1 -0.002586489 -0.000205028 0.000862938 7 1 0.001231678 -0.002066538 0.000831195 8 1 -0.000927573 0.001699225 -0.000932496 9 8 0.005228770 -0.004377383 -0.001051794 10 8 0.001639823 -0.000862414 -0.001375937 11 6 0.001774179 -0.000273601 0.000079869 12 1 0.000121637 0.000023069 0.000014643 13 1 0.000130904 0.000032446 0.000003627 14 1 0.000167797 -0.000067637 0.000072093 15 1 -0.000811836 0.000810455 0.000812672 16 6 0.007771934 -0.001259692 -0.004203715 17 8 0.003917954 0.001933974 -0.003300014 18 8 0.007294537 0.003188825 -0.007507191 19 6 0.000364556 -0.001107764 -0.001530794 20 1 0.000023515 -0.000127939 -0.000174063 21 1 -0.000033375 -0.000198875 -0.000246994 22 1 -0.000046393 -0.000040243 0.000046889 ------------------------------------------------------------------- Cartesian Forces: Max 0.023257223 RMS 0.004306669 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 = 0.000000836 at pt 33 Maximum DWI gradient std dev = 0.002098630 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17583 NET REACTION COORDINATE UP TO THIS POINT = 2.99102 # 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 0.764508 0.835677 -1.139055 2 6 0 1.201616 2.126691 -0.480178 3 6 0 0.112692 2.206903 0.303303 4 6 0 -0.656470 1.076784 -0.356321 5 6 0 1.270955 -0.477589 -0.625255 6 1 0 0.722545 0.842585 -2.242504 7 1 0 2.082190 2.703047 -0.638770 8 1 0 -0.200937 2.799689 1.134351 9 8 0 0.964124 -1.543806 -1.114225 10 8 0 1.951290 -0.362950 0.552515 11 6 0 2.145784 -1.600508 1.298821 12 1 0 2.948834 -1.337603 1.995221 13 1 0 1.210171 -1.826036 1.822586 14 1 0 2.430880 -2.418663 0.628774 15 1 0 -1.380965 1.439041 -1.122708 16 6 0 -1.469620 0.225800 0.623312 17 8 0 -2.252487 -0.811220 0.155204 18 8 0 -1.635460 0.440899 1.802910 19 6 0 -2.178791 -1.207937 -1.230250 20 1 0 -2.565429 -0.412460 -1.870384 21 1 0 -1.151165 -1.497207 -1.493050 22 1 0 -2.838458 -2.086534 -1.257591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513902 0.000000 3 C 2.094164 1.343887 0.000000 4 C 1.640116 2.137785 1.517854 0.000000 5 C 1.498381 2.609239 3.067619 2.490656 0.000000 6 H 1.104268 2.232539 2.952019 2.348237 2.158497 7 H 2.339582 1.064306 2.238879 3.197618 3.282488 8 H 3.155598 2.242049 1.067894 2.323362 4.000403 9 O 2.387970 3.732421 4.099041 3.173048 1.212459 10 O 2.388843 2.797639 3.169653 3.114359 1.364969 11 C 3.712972 4.236544 4.429548 4.214263 2.393395 12 H 4.395238 4.602358 4.844565 4.935304 3.228281 13 H 4.006825 4.574587 4.447165 4.081464 2.795340 14 H 4.061126 4.837469 5.184187 4.766581 2.585688 15 H 2.228759 2.748714 2.203209 1.115111 3.309624 16 C 2.910192 3.459274 2.555560 1.531362 3.092641 17 O 3.672824 4.578849 3.837326 2.524577 3.624234 18 O 3.817179 4.012903 2.902349 2.454598 3.897032 19 C 3.584367 4.807235 4.389056 2.881175 3.577734 20 H 3.630587 4.750851 4.331086 2.855584 4.033910 21 H 3.039319 4.437806 4.306350 2.856975 2.767554 22 H 4.640552 5.888789 5.438683 3.947144 4.458232 6 7 8 9 10 6 H 0.000000 7 H 2.807475 0.000000 8 H 4.010763 2.892397 0.000000 9 O 2.650705 4.417226 5.027863 0.000000 10 O 3.282570 3.291904 3.869483 2.268687 0.000000 11 C 4.531589 4.720051 4.989577 2.687439 1.458200 12 H 5.260028 4.900594 5.270610 3.694624 2.006599 13 H 4.887154 5.227932 4.884897 2.960583 2.074357 14 H 4.668874 5.287737 5.866282 2.440245 2.112292 15 H 2.456513 3.718245 2.887584 3.794323 4.142158 16 C 3.660453 4.510538 2.914725 3.474716 3.471925 17 O 4.163519 5.636479 4.266878 3.534787 4.246239 18 O 4.699672 4.989994 2.840549 4.382530 3.882582 19 C 3.694192 5.813915 5.056116 3.162939 4.577098 20 H 3.538980 5.729189 4.993711 3.782785 5.125782 21 H 3.089838 5.369033 5.125376 2.149448 3.885371 22 H 4.714927 6.894621 6.045914 3.843792 5.402676 11 12 13 14 15 11 C 0.000000 12 H 1.094980 0.000000 13 H 1.095702 1.814199 0.000000 14 H 1.095273 1.817731 1.807353 0.000000 15 H 5.247916 6.014848 5.103868 5.699100 0.000000 16 C 4.106441 4.883554 3.581839 4.712443 2.128004 17 O 4.612551 5.542245 3.974923 4.974140 2.730620 18 O 4.326576 4.920956 3.638269 5.107917 3.101661 19 C 5.025163 6.059127 4.602925 5.115750 2.766692 20 H 5.800935 6.797491 5.467300 5.935802 2.321643 21 H 4.321469 5.385490 4.083807 4.264067 2.968419 22 H 5.622645 6.680901 5.093795 5.606658 3.817350 16 17 18 19 20 16 C 0.000000 17 O 1.381093 0.000000 18 O 1.210464 2.159505 0.000000 19 C 2.448309 1.443017 3.494844 0.000000 20 H 2.797622 2.088049 3.884090 1.091808 0.000000 21 H 2.747573 2.097673 3.854109 1.099435 1.821867 22 H 3.280001 1.991426 4.147504 1.099018 1.803492 21 22 21 H 0.000000 22 H 1.802694 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1351889 0.8500942 0.7186595 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.4291248574 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000227 -0.000008 0.000107 Rot= 1.000000 0.000017 -0.000020 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.184170591908 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.34D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.50D-04 Max=3.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.69D-05 Max=7.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.16D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.29D-07 Max=3.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.17D-07 Max=6.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.75D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=1.87D-08 NDo= 69 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 -0.019088103 -0.004000726 0.009296146 2 6 0.001232956 -0.004918390 0.006522347 3 6 -0.001970300 0.010358871 -0.000388292 4 6 -0.000710795 0.004055802 -0.000494272 5 6 -0.003991120 -0.002541035 0.001662603 6 1 -0.002101077 -0.000211799 0.000740378 7 1 0.001042006 -0.001929213 0.000786416 8 1 -0.000759855 0.001613863 -0.000872907 9 8 0.005192347 -0.004439480 -0.001122531 10 8 0.001405725 -0.000901431 -0.001421896 11 6 0.001837958 -0.000205972 0.000008930 12 1 0.000132743 0.000041646 -0.000002047 13 1 0.000148633 0.000019612 0.000010887 14 1 0.000179308 -0.000056217 0.000061049 15 1 -0.000735288 0.000742279 0.000662716 16 6 0.006425185 -0.000717942 -0.003692967 17 8 0.004092583 0.001675416 -0.003285440 18 8 0.007290147 0.002879361 -0.006437110 19 6 0.000429977 -0.001091417 -0.001646118 20 1 0.000027822 -0.000129372 -0.000184154 21 1 -0.000031864 -0.000209090 -0.000255729 22 1 -0.000048989 -0.000034765 0.000051992 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088103 RMS 0.003801482 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 = 0.000000592 at pt 33 Maximum DWI gradient std dev = 0.002191562 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17579 NET REACTION COORDINATE UP TO THIS POINT = 3.16681 # 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 0.749560 0.832332 -1.131633 2 6 0 1.202484 2.122247 -0.474744 3 6 0 0.110853 2.215513 0.302871 4 6 0 -0.657839 1.080734 -0.356384 5 6 0 1.267390 -0.479804 -0.623786 6 1 0 0.703156 0.840429 -2.235462 7 1 0 2.092494 2.684181 -0.630874 8 1 0 -0.208052 2.816052 1.125816 9 8 0 0.967468 -1.546718 -1.114975 10 8 0 1.952114 -0.363556 0.551587 11 6 0 2.147410 -1.600658 1.298802 12 1 0 2.950271 -1.337074 1.995112 13 1 0 1.211810 -1.825914 1.822747 14 1 0 2.432798 -2.419183 0.629345 15 1 0 -1.388327 1.446521 -1.116687 16 6 0 -1.464656 0.225430 0.620342 17 8 0 -2.249778 -0.810227 0.153089 18 8 0 -1.630743 0.442649 1.799109 19 6 0 -2.178383 -1.208867 -1.231723 20 1 0 -2.565107 -0.413784 -1.872326 21 1 0 -1.151469 -1.499399 -1.495723 22 1 0 -2.838973 -2.086864 -1.257042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516748 0.000000 3 C 2.092591 1.343518 0.000000 4 C 1.625881 2.135313 1.520930 0.000000 5 C 1.499253 2.607124 3.075875 2.492648 0.000000 6 H 1.104833 2.234394 2.947001 2.332593 2.158443 7 H 2.341703 1.064079 2.240185 3.195422 3.269809 8 H 3.154084 2.243384 1.067514 2.326060 4.012568 9 O 2.389067 3.731813 4.110773 3.181287 1.212239 10 O 2.389459 2.791866 3.178632 3.118051 1.365234 11 C 3.712202 4.230647 4.438762 4.218878 2.393135 12 H 4.396133 4.595852 4.852510 4.939007 3.228874 13 H 4.001038 4.567989 4.455924 4.085683 2.792960 14 H 4.062842 4.832936 5.194076 4.772119 2.586446 15 H 2.224413 2.753362 2.203188 1.116008 3.317607 16 C 2.887993 3.451198 2.558017 1.528559 3.083713 17 O 3.653018 4.572930 3.840588 2.523800 3.617068 18 O 3.795648 4.002328 2.900850 2.449458 3.888510 19 C 3.570626 4.806205 4.395675 2.884536 3.574139 20 H 3.617796 4.751782 4.336524 2.858204 4.031283 21 H 3.030420 4.438447 4.316129 2.863364 2.765995 22 H 4.627635 5.887443 5.444745 3.949963 4.454870 6 7 8 9 10 6 H 0.000000 7 H 2.811474 0.000000 8 H 4.003945 2.897562 0.000000 9 O 2.650250 4.404605 5.043486 0.000000 10 O 3.282852 3.272097 3.886639 2.268663 0.000000 11 C 4.531644 4.699629 5.008538 2.687283 1.458387 12 H 5.262015 4.878737 5.289531 3.694333 2.006943 13 H 4.882333 5.209301 4.904036 2.961057 2.074220 14 H 4.671601 5.267664 5.884578 2.439475 2.112512 15 H 2.448123 3.726115 2.880536 3.809102 4.149466 16 C 3.637754 4.501591 2.923334 3.473767 3.467846 17 O 4.141214 5.628571 4.273726 3.535686 4.244315 18 O 4.677935 4.979134 2.847878 4.381799 3.878549 19 C 3.675646 5.810098 5.063612 3.166094 4.577746 20 H 3.519440 5.729907 4.997639 3.786318 5.126711 21 H 3.075978 5.364103 5.136694 2.153394 3.887654 22 H 4.698194 6.890162 6.052961 3.847198 5.403281 11 12 13 14 15 11 C 0.000000 12 H 1.094947 0.000000 13 H 1.095722 1.814090 0.000000 14 H 1.095263 1.817706 1.807481 0.000000 15 H 5.255600 6.021224 5.109776 5.709054 0.000000 16 C 4.103892 4.880881 3.580120 4.710011 2.124656 17 O 4.612234 5.541762 3.975168 4.974140 2.728982 18 O 4.324332 4.918488 3.636900 5.105957 3.093282 19 C 5.026882 6.060693 4.604773 5.117756 2.772816 20 H 5.802804 6.799186 5.469257 5.937932 2.327345 21 H 4.324608 5.388558 4.087046 4.267188 2.979633 22 H 5.624300 6.682367 5.095295 5.608962 3.822157 16 17 18 19 20 16 C 0.000000 17 O 1.381059 0.000000 18 O 1.210066 2.159232 0.000000 19 C 2.448828 1.442815 3.494762 0.000000 20 H 2.798746 2.087799 3.884063 1.091827 0.000000 21 H 2.747881 2.097575 3.854501 1.099389 1.821747 22 H 3.280247 1.991337 4.147085 1.099044 1.803545 21 22 21 H 0.000000 22 H 1.802707 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1354602 0.8519194 0.7187913 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5411420660 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000196 -0.000008 0.000093 Rot= 1.000000 0.000020 -0.000016 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.185740226704 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.38D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.49D-04 Max=3.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.63D-05 Max=7.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.62D-05 Max=1.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.10D-06 Max=3.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.20D-07 Max=3.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.17D-07 Max=6.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.72D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.89D-08 NDo= 69 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 -0.015356414 -0.003691106 0.007796180 2 6 0.000794442 -0.005211392 0.006011068 3 6 -0.002180577 0.009465844 -0.000617083 4 6 -0.002396534 0.004981899 0.000287155 5 6 -0.004195020 -0.002560190 0.001690541 6 1 -0.001655849 -0.000206436 0.000624944 7 1 0.000865978 -0.001769648 0.000755681 8 1 -0.000604149 0.001515410 -0.000815393 9 8 0.005049035 -0.004446439 -0.001158873 10 8 0.001118390 -0.000949748 -0.001416306 11 6 0.001898211 -0.000145228 -0.000049345 12 1 0.000144423 0.000059865 -0.000018715 13 1 0.000167190 0.000003865 0.000020341 14 1 0.000190502 -0.000044391 0.000049846 15 1 -0.000665276 0.000692990 0.000523147 16 6 0.005016036 -0.000141268 -0.003141607 17 8 0.004196774 0.001374566 -0.003184261 18 8 0.007146721 0.002478779 -0.005233227 19 6 0.000507294 -0.001041939 -0.001729730 20 1 0.000034736 -0.000125530 -0.000189263 21 1 -0.000027348 -0.000212675 -0.000258652 22 1 -0.000048563 -0.000027228 0.000053552 ------------------------------------------------------------------- Cartesian Forces: Max 0.015356414 RMS 0.003364211 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 = 0.000000364 at pt 33 Maximum DWI gradient std dev = 0.002189542 at pt 36 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 = 0.17577 NET REACTION COORDINATE UP TO THIS POINT = 3.34258 # 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 0.736017 0.828876 -1.124615 2 6 0 1.203097 2.117044 -0.469083 3 6 0 0.108602 2.224368 0.302157 4 6 0 -0.660754 1.085959 -0.355926 5 6 0 1.263238 -0.482321 -0.622125 6 1 0 0.686084 0.838117 -2.228766 7 1 0 2.102248 2.664775 -0.622244 8 1 0 -0.214429 2.833346 1.116833 9 8 0 0.971107 -1.549998 -1.115838 10 8 0 1.952818 -0.364278 0.550561 11 6 0 2.149308 -1.600776 1.298731 12 1 0 2.952036 -1.336270 1.994798 13 1 0 1.213882 -1.825974 1.823051 14 1 0 2.435096 -2.419636 0.629864 15 1 0 -1.395821 1.454456 -1.111413 16 6 0 -1.460403 0.225586 0.617520 17 8 0 -2.246662 -0.809329 0.150804 18 8 0 -1.625561 0.444306 1.795709 19 6 0 -2.177840 -1.209851 -1.233449 20 1 0 -2.564646 -0.415201 -1.874547 21 1 0 -1.151741 -1.501876 -1.498741 22 1 0 -2.839532 -2.087139 -1.256426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518967 0.000000 3 C 2.092062 1.343223 0.000000 4 C 1.614913 2.133045 1.523469 0.000000 5 C 1.499898 2.604560 3.084420 2.496419 0.000000 6 H 1.105318 2.235943 2.942915 2.320114 2.158230 7 H 2.342965 1.063926 2.241227 3.193394 3.257015 8 H 3.153622 2.244459 1.067192 2.328430 4.025061 9 O 2.390478 3.730858 4.123161 3.191975 1.212034 10 O 2.389651 2.785446 3.188091 3.123406 1.365520 11 C 3.711227 4.224057 4.448523 4.225267 2.392854 12 H 4.396514 4.588559 4.860894 4.944224 3.229482 13 H 3.995662 4.560853 4.465426 4.091644 2.790470 14 H 4.064221 4.827729 5.204491 4.779672 2.587261 15 H 2.221769 2.757895 2.203233 1.116635 3.325824 16 C 2.867622 3.442753 2.560539 1.525542 3.075073 17 O 3.634113 4.566043 3.843629 2.522695 3.608843 18 O 3.775346 3.991070 2.899420 2.443789 3.879397 19 C 3.557923 4.804500 4.402245 2.888311 3.569879 20 H 3.606176 4.752208 4.341845 2.860856 4.028121 21 H 3.022583 4.438698 4.326268 2.871234 2.764069 22 H 4.615742 5.885398 5.450667 3.953040 4.450899 6 7 8 9 10 6 H 0.000000 7 H 2.814802 0.000000 8 H 3.998111 2.901688 0.000000 9 O 2.650083 4.391744 5.060041 0.000000 10 O 3.282533 3.251608 3.904155 2.268606 0.000000 11 C 4.531275 4.678384 5.028098 2.687169 1.458525 12 H 5.263173 4.855863 5.308769 3.694024 2.007244 13 H 4.877824 5.189940 4.924234 2.961784 2.074081 14 H 4.673731 5.246884 5.903468 2.438649 2.112670 15 H 2.441860 3.733717 2.874388 3.824802 4.157323 16 C 3.617174 4.492119 2.932947 3.474114 3.464463 17 O 4.120367 5.619609 4.281619 3.536525 4.241875 18 O 4.657810 4.967246 2.856515 4.381442 3.874145 19 C 3.658810 5.805639 5.072105 3.169448 4.578211 20 H 3.501931 5.730132 5.002493 3.790112 5.127497 21 H 3.063675 5.358887 5.149168 2.157642 3.889995 22 H 4.683219 6.885060 6.060916 3.850877 5.403709 11 12 13 14 15 11 C 0.000000 12 H 1.094918 0.000000 13 H 1.095740 1.813970 0.000000 14 H 1.095257 1.817677 1.807620 0.000000 15 H 5.264140 6.028313 5.116918 5.719839 0.000000 16 C 4.102397 4.879130 3.579666 4.708744 2.122145 17 O 4.611797 5.541159 3.975593 4.974077 2.727974 18 O 4.321919 4.915739 3.635568 5.103948 3.086186 19 C 5.028814 6.062441 4.607122 5.120029 2.779384 20 H 5.804881 6.801028 5.471726 5.940307 2.333268 21 H 4.328113 5.391960 4.090907 4.270673 2.991570 22 H 5.626180 6.684050 5.097210 5.611625 3.827300 16 17 18 19 20 16 C 0.000000 17 O 1.380969 0.000000 18 O 1.209647 2.159417 0.000000 19 C 2.449751 1.442674 3.495289 0.000000 20 H 2.800064 2.087701 3.884767 1.091831 0.000000 21 H 2.749174 2.097491 3.855585 1.099335 1.821645 22 H 3.280605 1.991128 4.146983 1.099090 1.803612 21 22 21 H 0.000000 22 H 1.802744 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1355745 0.8536665 0.7188492 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6335702642 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000159 -0.000002 0.000077 Rot= 1.000000 0.000022 -0.000013 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.187127335595 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.48D-04 Max=3.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.59D-05 Max=7.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.60D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.06D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.13D-07 Max=3.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.16D-07 Max=5.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.71D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=1.91D-08 NDo= 69 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 -0.012269800 -0.003330655 0.006511654 2 6 0.000464065 -0.005276157 0.005546532 3 6 -0.002303012 0.008557464 -0.000853000 4 6 -0.003467243 0.005587220 0.000589596 5 6 -0.004234173 -0.002570376 0.001659818 6 1 -0.001273448 -0.000190012 0.000523946 7 1 0.000713624 -0.001600047 0.000734497 8 1 -0.000472836 0.001403606 -0.000761030 9 8 0.004806255 -0.004389251 -0.001159105 10 8 0.000787636 -0.001002038 -0.001360381 11 6 0.001956064 -0.000098019 -0.000091323 12 1 0.000156305 0.000076767 -0.000034542 13 1 0.000185894 -0.000013961 0.000031467 14 1 0.000201067 -0.000033115 0.000039268 15 1 -0.000597244 0.000652318 0.000395179 16 6 0.003670211 0.000443328 -0.002605067 17 8 0.004230427 0.001069894 -0.002996745 18 8 0.006871908 0.002008019 -0.004014168 19 6 0.000594408 -0.000953185 -0.001764937 20 1 0.000044209 -0.000115747 -0.000188162 21 1 -0.000019808 -0.000208549 -0.000254564 22 1 -0.000044508 -0.000017504 0.000051067 ------------------------------------------------------------------- Cartesian Forces: Max 0.012269800 RMS 0.002999430 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 = 0.000000196 at pt 33 Maximum DWI gradient std dev = 0.002176004 at pt 36 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 = 0.17578 NET REACTION COORDINATE UP TO THIS POINT = 3.51836 # 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 0.723848 0.825400 -1.118021 2 6 0 1.203493 2.111249 -0.463215 3 6 0 0.105980 2.233320 0.301107 4 6 0 -0.664917 1.092301 -0.355287 5 6 0 1.258612 -0.485137 -0.620325 6 1 0 0.671468 0.835790 -2.222458 7 1 0 2.111385 2.645200 -0.612800 8 1 0 -0.220078 2.851232 1.107453 9 8 0 0.974955 -1.553607 -1.116795 10 8 0 1.953321 -0.365131 0.549473 11 6 0 2.151501 -1.600865 1.298614 12 1 0 2.954174 -1.335158 1.994247 13 1 0 1.216451 -1.826284 1.823545 14 1 0 2.437809 -2.420004 0.630315 15 1 0 -1.403317 1.462819 -1.107067 16 6 0 -1.457025 0.226394 0.614913 17 8 0 -2.243162 -0.808560 0.148425 18 8 0 -1.620018 0.445759 1.792865 19 6 0 -2.177130 -1.210834 -1.235392 20 1 0 -2.563989 -0.416625 -1.876983 21 1 0 -1.151929 -1.504550 -1.502029 22 1 0 -2.840084 -2.087310 -1.255792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520605 0.000000 3 C 2.092349 1.342991 0.000000 4 C 1.606757 2.130930 1.525470 0.000000 5 C 1.500394 2.601719 3.093154 2.501703 0.000000 6 H 1.105727 2.237138 2.939600 2.310423 2.157873 7 H 2.343540 1.063836 2.241991 3.191498 3.244424 8 H 3.154002 2.245246 1.066922 2.330520 4.037709 9 O 2.392223 3.729688 4.135986 3.204670 1.211847 10 O 2.389458 2.778532 3.197859 3.130155 1.365815 11 C 3.710132 4.216936 4.458716 4.233290 2.392577 12 H 4.396428 4.580582 4.869597 4.950827 3.230086 13 H 3.990852 4.553418 4.475640 4.099390 2.788002 14 H 4.065340 4.821991 5.215288 4.789009 2.588110 15 H 2.220643 2.762330 2.203316 1.117001 3.334264 16 C 2.849224 3.434152 2.563046 1.522667 3.067046 17 O 3.616194 4.558379 3.846402 2.521479 3.599722 18 O 3.756473 3.979444 2.898238 2.438194 3.869956 19 C 3.546223 4.802199 4.408584 2.892370 3.565006 20 H 3.595625 4.752138 4.346840 2.863371 4.024446 21 H 3.015737 4.438598 4.336508 2.880249 2.761759 22 H 4.604832 5.882738 5.456287 3.956285 4.446357 6 7 8 9 10 6 H 0.000000 7 H 2.817504 0.000000 8 H 3.993140 2.904727 0.000000 9 O 2.650248 4.378980 5.077203 0.000000 10 O 3.281610 3.230783 3.921734 2.268508 0.000000 11 C 4.530533 4.656628 5.047979 2.687135 1.458604 12 H 5.263493 4.832209 5.328053 3.693726 2.007493 13 H 4.873786 5.170190 4.945257 2.962816 2.073935 14 H 4.675304 5.225723 5.922664 2.437822 2.112763 15 H 2.437621 3.741050 2.869119 3.841237 4.165639 16 C 3.598961 4.482349 2.943196 3.475881 3.461885 17 O 4.101225 5.609813 4.290300 3.537253 4.238861 18 O 4.639596 4.954607 2.866343 4.381492 3.869408 19 C 3.643828 5.800688 5.081275 3.172886 4.578383 20 H 3.486557 5.729926 5.007960 3.794041 5.128005 21 H 3.053029 5.353538 5.162419 2.162047 3.892238 22 H 4.670113 6.879472 6.069477 3.854697 5.403853 11 12 13 14 15 11 C 0.000000 12 H 1.094892 0.000000 13 H 1.095758 1.813843 0.000000 14 H 1.095255 1.817645 1.807766 0.000000 15 H 5.273537 6.036105 5.125415 5.731410 0.000000 16 C 4.102169 4.878493 3.580748 4.708863 2.120577 17 O 4.611264 5.540458 3.976270 4.973979 2.727776 18 O 4.319411 4.912785 3.634375 5.101968 3.080743 19 C 5.030941 6.064348 4.610019 5.122560 2.786338 20 H 5.807124 6.802959 5.474740 5.942900 2.339282 21 H 4.331920 5.395620 4.095385 4.274478 3.004076 22 H 5.628281 6.685950 5.099602 5.614646 3.832733 16 17 18 19 20 16 C 0.000000 17 O 1.380852 0.000000 18 O 1.209239 2.160048 0.000000 19 C 2.451082 1.442614 3.496429 0.000000 20 H 2.801497 2.087778 3.886202 1.091818 0.000000 21 H 2.751489 2.097425 3.857348 1.099273 1.821562 22 H 3.281100 1.990815 4.147205 1.099152 1.803689 21 22 21 H 0.000000 22 H 1.802806 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1355096 0.8553063 0.7188365 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.7043213156 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000116 0.000007 0.000062 Rot= 1.000000 0.000023 -0.000008 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.188362831753 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.48D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.56D-05 Max=7.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.59D-05 Max=1.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.03D-06 Max=3.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.07D-07 Max=3.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.16D-07 Max=5.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.70D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=1.93D-08 NDo= 69 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 -0.009858781 -0.002958703 0.005471470 2 6 0.000242656 -0.005136728 0.005136731 3 6 -0.002341688 0.007677009 -0.001077921 4 6 -0.004016237 0.005854517 0.000537919 5 6 -0.004139464 -0.002555264 0.001575694 6 1 -0.000964317 -0.000166041 0.000440339 7 1 0.000589016 -0.001433053 0.000717674 8 1 -0.000372410 0.001281664 -0.000710413 9 8 0.004482407 -0.004264955 -0.001128267 10 8 0.000429200 -0.001050927 -0.001261087 11 6 0.002011196 -0.000067930 -0.000117370 12 1 0.000167909 0.000091702 -0.000049048 13 1 0.000204040 -0.000032840 0.000043460 14 1 0.000210670 -0.000023015 0.000029669 15 1 -0.000530086 0.000610744 0.000279673 16 6 0.002495820 0.000995653 -0.002129188 17 8 0.004202027 0.000800898 -0.002738138 18 8 0.006492153 0.001503898 -0.002901289 19 6 0.000687003 -0.000823749 -0.001741022 20 1 0.000055626 -0.000100303 -0.000180587 21 1 -0.000009813 -0.000196831 -0.000243324 22 1 -0.000036928 -0.000005747 0.000045023 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858781 RMS 0.002695561 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 = 0.000000093 at pt 33 Maximum DWI gradient std dev = 0.002238733 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17581 NET REACTION COORDINATE UP TO THIS POINT = 3.69417 # 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 0.712888 0.821970 -1.111818 2 6 0 1.203730 2.105063 -0.457157 3 6 0 0.103044 2.242246 0.299679 4 6 0 -0.669996 1.099507 -0.354772 5 6 0 1.253634 -0.488229 -0.618447 6 1 0 0.659182 0.833573 -2.216526 7 1 0 2.119931 2.625738 -0.602516 8 1 0 -0.225142 2.869347 1.097724 9 8 0 0.978915 -1.557487 -1.117824 10 8 0 1.953546 -0.366122 0.548371 11 6 0 2.154011 -1.600938 1.298460 12 1 0 2.956724 -1.333716 1.993433 13 1 0 1.219570 -1.826910 1.824275 14 1 0 2.440965 -2.420277 0.630683 15 1 0 -1.410677 1.471475 -1.103794 16 6 0 -1.454564 0.227931 0.612541 17 8 0 -2.239315 -0.807923 0.146036 18 8 0 -1.614228 0.446915 1.790639 19 6 0 -2.176225 -1.211747 -1.237491 20 1 0 -2.563082 -0.417949 -1.879542 21 1 0 -1.151978 -1.507309 -1.505480 22 1 0 -2.840571 -2.087318 -1.255194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521786 0.000000 3 C 2.093183 1.342807 0.000000 4 C 1.600785 2.128961 1.527006 0.000000 5 C 1.500814 2.598782 3.101984 2.508143 0.000000 6 H 1.106074 2.237990 2.936825 2.302947 2.157404 7 H 2.343658 1.063792 2.242511 3.189741 3.232261 8 H 3.154952 2.245765 1.066694 2.332374 4.050350 9 O 2.394290 3.728445 4.149029 3.218816 1.211677 10 O 2.388937 2.771293 3.207769 3.137946 1.366107 11 C 3.709010 4.209473 4.469238 4.242711 2.392348 12 H 4.395949 4.572044 4.878504 4.958603 3.230678 13 H 3.986719 4.545942 4.486541 4.108846 2.785698 14 H 4.066291 4.815895 5.226333 4.799800 2.588994 15 H 2.220686 2.766712 2.203446 1.117140 3.342836 16 C 2.832692 3.425552 2.565442 1.520160 3.059828 17 O 3.599201 4.550153 3.848868 2.520290 3.589892 18 O 3.739036 3.967737 2.897447 2.433154 3.860417 19 C 3.535360 4.799401 4.414524 2.896518 3.559582 20 H 3.585915 4.751594 4.351307 2.865550 4.020277 21 H 3.009691 4.438195 4.346590 2.889970 2.759043 22 H 4.594735 5.879566 5.461467 3.959547 4.441289 6 7 8 9 10 6 H 0.000000 7 H 2.819693 0.000000 8 H 3.988817 2.906807 0.000000 9 O 2.650763 4.366558 5.094632 0.000000 10 O 3.280137 3.209898 3.939128 2.268361 0.000000 11 C 4.529512 4.634615 5.067950 2.687223 1.458626 12 H 5.263041 4.807957 5.347178 3.693471 2.007688 13 H 4.870346 5.150343 4.966880 2.964195 2.073778 14 H 4.676418 5.204431 5.941917 2.437062 2.112796 15 H 2.435038 3.748171 2.864649 3.858103 4.174255 16 C 3.583063 4.472455 2.953635 3.479037 3.460090 17 O 4.083809 5.599409 4.299409 3.537823 4.235226 18 O 4.623340 4.941498 2.877129 4.381915 3.864359 19 C 3.630617 5.795380 5.090705 3.176282 4.578142 20 H 3.473162 5.729349 5.013621 3.797961 5.128096 21 H 3.043948 5.348159 5.175984 2.166449 3.894212 22 H 4.658759 6.873533 6.078258 3.858505 5.403602 11 12 13 14 15 11 C 0.000000 12 H 1.094871 0.000000 13 H 1.095776 1.813714 0.000000 14 H 1.095255 1.817611 1.807914 0.000000 15 H 5.283706 6.044510 5.135283 5.743630 0.000000 16 C 4.103298 4.879044 3.583526 4.710464 2.119937 17 O 4.610668 5.539689 3.977273 4.973890 2.728438 18 O 4.316893 4.909723 3.633431 5.100086 3.077158 19 C 5.033235 6.066375 4.613486 5.125335 2.793496 20 H 5.809486 6.804912 5.478310 5.945673 2.345154 21 H 4.335943 5.399440 4.100445 4.278544 3.016859 22 H 5.630591 6.688058 5.102517 5.618008 3.838298 16 17 18 19 20 16 C 0.000000 17 O 1.380744 0.000000 18 O 1.208868 2.161035 0.000000 19 C 2.452770 1.442637 3.498081 0.000000 20 H 2.802936 2.088031 3.888257 1.091789 0.000000 21 H 2.754746 2.097367 3.859672 1.099208 1.821495 22 H 3.281741 1.990429 4.147693 1.099224 1.803774 21 22 21 H 0.000000 22 H 1.802886 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1352741 0.8568290 0.7187669 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.7546742050 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000071 0.000018 0.000047 Rot= 1.000000 0.000023 -0.000004 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.189471671158 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.47D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.56D-05 Max=7.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.59D-05 Max=1.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.02D-06 Max=3.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.02D-07 Max=3.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=5.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.70D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=1.94D-08 NDo= 69 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 -0.008024173 -0.002605311 0.004650037 2 6 0.000107696 -0.004850609 0.004775362 3 6 -0.002316205 0.006851192 -0.001278974 4 6 -0.004195696 0.005828675 0.000293795 5 6 -0.003951695 -0.002506102 0.001453664 6 1 -0.000725681 -0.000138881 0.000373303 7 1 0.000489909 -0.001277643 0.000701130 8 1 -0.000302042 0.001155594 -0.000663845 9 8 0.004100740 -0.004078088 -0.001075839 10 8 0.000061157 -0.001089601 -0.001127813 11 6 0.002061652 -0.000054521 -0.000131447 12 1 0.000178741 0.000104318 -0.000062136 13 1 0.000221046 -0.000051843 0.000055422 14 1 0.000218989 -0.000014219 0.000020869 15 1 -0.000465381 0.000562839 0.000178080 16 6 0.001552444 0.001470645 -0.001735265 17 8 0.004122844 0.000593322 -0.002434262 18 8 0.006043359 0.001010195 -0.001977095 19 6 0.000779317 -0.000658428 -0.001658274 20 1 0.000067980 -0.000080346 -0.000167366 21 1 0.000001661 -0.000178779 -0.000225992 22 1 -0.000026661 0.000007590 0.000036646 ------------------------------------------------------------------- Cartesian Forces: Max 0.008024173 RMS 0.002436932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 26 Maximum DWI gradient std dev = 0.002384617 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17585 NET REACTION COORDINATE UP TO THIS POINT = 3.87002 # 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 0.702934 0.818627 -1.105942 2 6 0 1.203861 2.098661 -0.450916 3 6 0 0.099848 2.251059 0.297850 4 6 0 -0.675702 1.107300 -0.354588 5 6 0 1.248415 -0.491559 -0.616546 6 1 0 0.648939 0.831555 -2.210922 7 1 0 2.127955 2.606546 -0.591402 8 1 0 -0.229830 2.887395 1.087669 9 8 0 0.982892 -1.561571 -1.118906 10 8 0 1.953420 -0.367252 0.547299 11 6 0 2.156856 -1.601011 1.298275 12 1 0 2.959720 -1.331934 1.992333 13 1 0 1.223286 -1.827909 1.825274 14 1 0 2.444585 -2.420447 0.630952 15 1 0 -1.417798 1.480220 -1.101670 16 6 0 -1.452954 0.230205 0.610389 17 8 0 -2.235154 -0.807395 0.143711 18 8 0 -1.608292 0.447714 1.789009 19 6 0 -2.175099 -1.212513 -1.239669 20 1 0 -2.561876 -0.419067 -1.882127 21 1 0 -1.151840 -1.510035 -1.508986 22 1 0 -2.840931 -2.087104 -1.254677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522654 0.000000 3 C 2.094327 1.342655 0.000000 4 C 1.596403 2.127166 1.528181 0.000000 5 C 1.501214 2.595893 3.110833 2.515392 0.000000 6 H 1.106374 2.238552 2.934353 2.297104 2.156858 7 H 2.343521 1.063782 2.242846 3.188152 3.220633 8 H 3.156229 2.246067 1.066501 2.334019 4.062867 9 O 2.396640 3.727242 4.162104 3.233881 1.211525 10 O 2.388143 2.763873 3.217686 3.146424 1.366389 11 C 3.707936 4.201838 4.480019 4.253268 2.392214 12 H 4.395145 4.563057 4.887534 4.967313 3.231261 13 H 3.983333 4.538653 4.498124 4.119879 2.783693 14 H 4.067155 4.809592 5.237530 4.811702 2.589919 15 H 2.221537 2.771109 2.203655 1.117098 3.351410 16 C 2.817779 3.417040 2.567630 1.518089 3.053474 17 O 3.583007 4.541539 3.850991 2.519177 3.579524 18 O 3.722913 3.956146 2.897128 2.428947 3.850935 19 C 3.525122 4.796184 4.419918 2.900533 3.553661 20 H 3.576777 4.750589 4.355071 2.867198 4.015628 21 H 3.004213 4.437514 4.356284 2.899963 2.755896 22 H 4.585234 5.875968 5.466093 3.962650 4.435732 6 7 8 9 10 6 H 0.000000 7 H 2.821511 0.000000 8 H 3.984898 2.908145 0.000000 9 O 2.651618 4.354610 5.112042 0.000000 10 O 3.278199 3.189134 3.956173 2.268162 0.000000 11 C 4.528317 4.612510 5.087869 2.687473 1.458600 12 H 5.261915 4.783215 5.366041 3.693290 2.007829 13 H 4.867597 5.130608 4.988958 2.965961 2.073605 14 H 4.677191 5.183152 5.961064 2.436435 2.112783 15 H 2.433641 3.755176 2.860876 3.875061 4.182984 16 C 3.569225 4.462533 2.963864 3.483427 3.458947 17 O 4.067979 5.588569 4.308580 3.538192 4.230929 18 O 4.608891 4.928128 2.888612 4.382628 3.858990 19 C 3.618942 5.789796 5.099982 3.179518 4.577378 20 H 3.461430 5.728422 5.019045 3.801737 5.127640 21 H 3.036209 5.342776 5.189423 2.170691 3.895754 22 H 4.648889 6.867322 6.086877 3.862155 5.402851 11 12 13 14 15 11 C 0.000000 12 H 1.094856 0.000000 13 H 1.095794 1.813589 0.000000 14 H 1.095255 1.817577 1.808059 0.000000 15 H 5.294513 6.053406 5.146459 5.756316 0.000000 16 C 4.105760 4.880752 3.588041 4.713511 2.120122 17 O 4.610054 5.538887 3.978682 4.973861 2.729877 18 O 4.314444 4.906651 3.632851 5.098358 3.075448 19 C 5.035665 6.068481 4.617532 5.128333 2.800600 20 H 5.811917 6.806820 5.482437 5.948592 2.350599 21 H 4.340099 5.403322 4.106039 4.282809 3.029565 22 H 5.633092 6.690359 5.105990 5.621689 3.843763 16 17 18 19 20 16 C 0.000000 17 O 1.380666 0.000000 18 O 1.208547 2.162235 0.000000 19 C 2.454718 1.442729 3.500073 0.000000 20 H 2.804264 2.088436 3.890742 1.091745 0.000000 21 H 2.758778 2.097303 3.862370 1.099141 1.821441 22 H 3.282510 1.990002 4.148340 1.099302 1.803861 21 22 21 H 0.000000 22 H 1.802973 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1349033 0.8582420 0.7186603 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.7884824578 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000027 0.000028 0.000034 Rot= 1.000000 0.000021 0.000000 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.190472344490 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.47D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.56D-05 Max=7.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.01D-06 Max=3.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.97D-07 Max=3.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.70D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=1.95D-08 NDo= 69 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 -0.006623388 -0.002285574 0.003999556 2 6 0.000027078 -0.004482478 0.004449293 3 6 -0.002251178 0.006091805 -0.001448344 4 6 -0.004142424 0.005586307 -0.000011269 5 6 -0.003708298 -0.002422875 0.001312764 6 1 -0.000546229 -0.000112173 0.000319983 7 1 0.000410610 -0.001137685 0.000682426 8 1 -0.000255993 0.001031943 -0.000621461 9 8 0.003683594 -0.003839109 -0.001011931 10 8 -0.000299502 -0.001113604 -0.000969380 11 6 0.002104579 -0.000054574 -0.000139120 12 1 0.000188367 0.000114396 -0.000073925 13 1 0.000236494 -0.000070269 0.000066534 14 1 0.000225732 -0.000006487 0.000012359 15 1 -0.000405365 0.000507788 0.000092129 16 6 0.000849841 0.001832092 -0.001421141 17 8 0.004001694 0.000453141 -0.002113196 18 8 0.005560441 0.000566789 -0.001269768 19 6 0.000865210 -0.000467458 -0.001528146 20 1 0.000080174 -0.000057494 -0.000150097 21 1 0.000013522 -0.000156301 -0.000204493 22 1 -0.000014960 0.000021821 0.000027227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006623388 RMS 0.002210568 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.002583909 at pt 36 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 = 0.17588 NET REACTION COORDINATE UP TO THIS POINT = 4.04590 # 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 0.693804 0.815383 -1.100332 2 6 0 1.203917 2.092172 -0.444499 3 6 0 0.096423 2.259706 0.295607 4 6 0 -0.681816 1.115429 -0.354836 5 6 0 1.243039 -0.495086 -0.614661 6 1 0 0.640413 0.829782 -2.205591 7 1 0 2.135526 2.587694 -0.579485 8 1 0 -0.234355 2.905182 1.077284 9 8 0 0.986803 -1.565790 -1.120027 10 8 0 1.952884 -0.368517 0.546304 11 6 0 2.160057 -1.601099 1.298060 12 1 0 2.963196 -1.329808 1.990922 13 1 0 1.227645 -1.829338 1.826569 14 1 0 2.448689 -2.420506 0.631095 15 1 0 -1.424626 1.488833 -1.100698 16 6 0 -1.452062 0.233162 0.608427 17 8 0 -2.230717 -0.806937 0.141504 18 8 0 -1.602286 0.448139 1.787894 19 6 0 -2.173734 -1.213061 -1.241854 20 1 0 -2.560334 -0.419877 -1.884649 21 1 0 -1.151477 -1.512618 -1.512453 22 1 0 -2.841116 -2.086609 -1.254276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523325 0.000000 3 C 2.095609 1.342523 0.000000 4 C 1.593148 2.125572 1.529085 0.000000 5 C 1.501620 2.593143 3.119646 2.523159 0.000000 6 H 1.106642 2.238886 2.931995 2.292417 2.156268 7 H 2.343273 1.063794 2.243056 3.186761 3.209564 8 H 3.157649 2.246205 1.066336 2.335467 4.075192 9 O 2.399213 3.726146 4.175070 3.249421 1.211387 10 O 2.387114 2.756381 3.227515 3.155280 1.366653 11 C 3.706962 4.194159 4.491026 4.264719 2.392215 12 H 4.394068 4.553712 4.896641 4.976734 3.231836 13 H 3.980739 4.531727 4.510409 4.132338 2.782098 14 H 4.067977 4.803189 5.248818 4.824413 2.590896 15 H 2.222899 2.775581 2.203974 1.116918 3.359851 16 C 2.804207 3.408635 2.569541 1.516426 3.047927 17 O 3.567479 4.532653 3.852743 2.518122 3.568756 18 O 3.707930 3.944769 2.897293 2.425662 3.841591 19 C 3.515308 4.792584 4.424647 2.904218 3.547280 20 H 3.567974 4.749106 4.357985 2.868156 4.010508 21 H 2.999083 4.436543 4.365405 2.909860 2.752292 22 H 4.576125 5.871988 5.470076 3.965428 4.429715 6 7 8 9 10 6 H 0.000000 7 H 2.823090 0.000000 8 H 3.981177 2.908955 0.000000 9 O 2.652772 4.343176 5.129229 0.000000 10 O 3.275886 3.168587 3.972790 2.267914 0.000000 11 C 4.527038 4.590399 5.107692 2.687921 1.458532 12 H 5.260216 4.758030 5.384627 3.693213 2.007917 13 H 4.865601 5.111116 5.011441 2.968146 2.073414 14 H 4.677716 5.161942 5.980031 2.435997 2.112740 15 H 2.433007 3.762159 2.857690 3.891797 4.191651 16 C 3.557120 4.452610 2.973604 3.488817 3.458256 17 O 4.053528 5.577402 4.317519 3.538326 4.225943 18 O 4.596006 4.914612 2.900562 4.383526 3.853272 19 C 3.608521 5.783960 5.108768 3.182492 4.575996 20 H 3.451005 5.727132 5.023867 3.805252 5.126530 21 H 3.029546 5.337357 5.202384 2.174642 3.896730 22 H 4.640192 6.860861 6.095027 3.865519 5.401515 11 12 13 14 15 11 C 0.000000 12 H 1.094847 0.000000 13 H 1.095813 1.813471 0.000000 14 H 1.095253 1.817545 1.808200 0.000000 15 H 5.305814 6.062659 5.158845 5.769281 0.000000 16 C 4.109441 4.883510 3.594246 4.717873 2.120983 17 O 4.609470 5.538093 3.980580 4.973947 2.731923 18 O 4.312138 4.903666 3.632754 5.096833 3.075479 19 C 5.038202 6.070628 4.622164 5.131536 2.807368 20 H 5.814380 6.808628 5.487122 5.951622 2.355331 21 H 4.344315 5.407180 4.112129 4.287221 3.041851 22 H 5.635767 6.692839 5.110050 5.625669 3.848872 16 17 18 19 20 16 C 0.000000 17 O 1.380626 0.000000 18 O 1.208274 2.163502 0.000000 19 C 2.456809 1.442866 3.502215 0.000000 20 H 2.805380 2.088961 3.893441 1.091690 0.000000 21 H 2.763373 2.097217 3.865241 1.099076 1.821398 22 H 3.283363 1.989560 4.149030 1.099382 1.803942 21 22 21 H 0.000000 22 H 1.803053 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1344466 0.8595627 0.7185391 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8108357445 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000015 0.000038 0.000023 Rot= 1.000000 0.000020 0.000004 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.191378271801 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.47D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.57D-05 Max=7.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.01D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.93D-07 Max=3.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.15D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.71D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=1.95D-08 NDo= 69 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 -0.005528883 -0.002003376 0.003473302 2 6 -0.000027759 -0.004083341 0.004145842 3 6 -0.002166634 0.005401600 -0.001581801 4 6 -0.003951424 0.005203898 -0.000298321 5 6 -0.003437300 -0.002311286 0.001169644 6 1 -0.000412050 -0.000088172 0.000277073 7 1 0.000345108 -0.001013100 0.000660378 8 1 -0.000227129 0.000915723 -0.000583163 9 8 0.003249714 -0.003561543 -0.000944364 10 8 -0.000638886 -0.001121231 -0.000793024 11 6 0.002137204 -0.000064155 -0.000145524 12 1 0.000196447 0.000121741 -0.000084556 13 1 0.000250105 -0.000087648 0.000076143 14 1 0.000230661 0.000000530 0.000003593 15 1 -0.000351518 0.000447695 0.000022826 16 6 0.000364845 0.002062803 -0.001172022 17 8 0.003843984 0.000370602 -0.001798395 18 8 0.005071504 0.000202010 -0.000764644 19 6 0.000939040 -0.000264073 -0.001368888 20 1 0.000091267 -0.000033406 -0.000130636 21 1 0.000024806 -0.000131420 -0.000181037 22 1 -0.000003103 0.000036149 0.000017575 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528883 RMS 0.002007390 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.002820342 at pt 36 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 = 0.17590 NET REACTION COORDINATE UP TO THIS POINT = 4.22180 # 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 0.685364 0.812241 -1.094939 2 6 0 1.203904 2.085677 -0.437916 3 6 0 0.092784 2.268159 0.292946 4 6 0 -0.688176 1.123689 -0.355546 5 6 0 1.237566 -0.498771 -0.612812 6 1 0 0.633315 0.828263 -2.200485 7 1 0 2.142681 2.569203 -0.566806 8 1 0 -0.238900 2.922609 1.066542 9 8 0 0.990574 -1.570083 -1.121181 10 8 0 1.951888 -0.369912 0.545435 11 6 0 2.163632 -1.601220 1.297811 12 1 0 2.967183 -1.327345 1.989173 13 1 0 1.232694 -1.831250 1.828175 14 1 0 2.453298 -2.420440 0.631073 15 1 0 -1.431147 1.497113 -1.100819 16 6 0 -1.451725 0.236699 0.606626 17 8 0 -2.226040 -0.806507 0.139447 18 8 0 -1.596262 0.448212 1.787191 19 6 0 -2.172119 -1.213325 -1.243989 20 1 0 -2.558430 -0.420293 -1.887038 21 1 0 -1.150866 -1.514967 -1.515812 22 1 0 -2.841092 -2.085784 -1.254023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523877 0.000000 3 C 2.096919 1.342403 0.000000 4 C 1.590696 2.124188 1.529788 0.000000 5 C 1.502041 2.590578 3.128390 2.531214 0.000000 6 H 1.106887 2.239043 2.929619 2.288540 2.155654 7 H 2.342992 1.063820 2.243186 3.185577 3.199033 8 H 3.159100 2.246226 1.066194 2.336727 4.087300 9 O 2.401939 3.725177 4.187825 3.265089 1.211261 10 O 2.385874 2.748887 3.237196 3.164261 1.366893 11 C 3.706120 4.186530 4.502250 4.276859 2.392378 12 H 4.392752 4.544077 4.905813 4.986675 3.232404 13 H 3.978972 4.525298 4.523437 4.146088 2.780997 14 H 4.068776 4.796750 5.260163 4.837678 2.591923 15 H 2.224568 2.780169 2.204418 1.116639 3.368046 16 C 2.791724 3.400317 2.571134 1.515102 3.043063 17 O 3.552510 4.523560 3.854098 2.517081 3.557691 18 O 3.693916 3.933615 2.897905 2.423265 3.832412 19 C 3.505759 4.788601 4.428621 2.907413 3.540470 20 H 3.559321 4.747104 4.359936 2.868309 4.004922 21 H 2.994123 4.435249 4.373820 2.919383 2.748212 22 H 4.567248 5.867633 5.473350 3.967748 4.423259 6 7 8 9 10 6 H 0.000000 7 H 2.824529 0.000000 8 H 3.977500 2.909408 0.000000 9 O 2.654166 4.332248 5.146068 0.000000 10 O 3.273276 3.148314 3.988960 2.267629 0.000000 11 C 4.525741 4.568333 5.127443 2.688597 1.458432 12 H 5.258024 4.732433 5.402992 3.693265 2.007955 13 H 4.864398 5.091955 5.034367 2.970780 2.073203 14 H 4.678048 5.140811 5.998811 2.435788 2.112678 15 H 2.432823 3.769190 2.854985 3.908048 4.200103 16 C 3.546437 4.442666 2.982713 3.494940 3.457789 17 O 4.040256 5.565962 4.326029 3.538197 4.220251 18 O 4.584432 4.900981 2.912801 4.384503 3.847163 19 C 3.599087 5.777854 5.116819 3.185119 4.573928 20 H 3.441566 5.725430 5.027807 3.808410 5.124689 21 H 3.023707 5.331839 5.214624 2.178195 3.897046 22 H 4.632382 6.854135 6.102493 3.868496 5.399530 11 12 13 14 15 11 C 0.000000 12 H 1.094843 0.000000 13 H 1.095831 1.813364 0.000000 14 H 1.095248 1.817517 1.808334 0.000000 15 H 5.317474 6.072143 5.172336 5.782351 0.000000 16 C 4.114182 4.887169 3.602042 4.723367 2.122366 17 O 4.608969 5.537356 3.983057 4.974201 2.734371 18 O 4.310043 4.900860 3.633266 5.095558 3.077022 19 C 5.040828 6.072788 4.627394 5.134926 2.813541 20 H 5.816849 6.810298 5.492380 5.954737 2.359100 21 H 4.348541 5.410956 4.118694 4.291735 3.053425 22 H 5.638611 6.695492 5.114731 5.629934 3.853384 16 17 18 19 20 16 C 0.000000 17 O 1.380615 0.000000 18 O 1.208041 2.164717 0.000000 19 C 2.458925 1.443019 3.504336 0.000000 20 H 2.806207 2.089567 3.896156 1.091627 0.000000 21 H 2.768319 2.097092 3.868110 1.099015 1.821362 22 H 3.284248 1.989120 4.149665 1.099459 1.804014 21 22 21 H 0.000000 22 H 1.803117 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1339551 0.8608122 0.7184247 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8268896795 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000054 0.000047 0.000012 Rot= 1.000000 0.000018 0.000007 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.192199338377 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.47D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.58D-05 Max=7.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.00D-06 Max=3.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.89D-07 Max=3.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.71D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=1.94D-08 NDo= 69 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 -0.004647236 -0.001756669 0.003035109 2 6 -0.000075624 -0.003683847 0.003855847 3 6 -0.002074518 0.004778448 -0.001677820 4 6 -0.003681465 0.004741568 -0.000531966 5 6 -0.003157133 -0.002178973 0.001035756 6 1 -0.000310660 -0.000067859 0.000241737 7 1 0.000288757 -0.000901796 0.000634509 8 1 -0.000209224 0.000809550 -0.000548524 9 8 0.002814001 -0.003259392 -0.000877496 10 8 -0.000946840 -0.001113079 -0.000604783 11 6 0.002157429 -0.000080083 -0.000154292 12 1 0.000202733 0.000126190 -0.000094111 13 1 0.000261702 -0.000103674 0.000083779 14 1 0.000233603 0.000007098 -0.000005799 15 1 -0.000304247 0.000385539 -0.000030144 16 6 0.000059080 0.002165694 -0.000970842 17 8 0.003653697 0.000328504 -0.001505724 18 8 0.004596503 -0.000069977 -0.000425191 19 6 0.000996234 -0.000061623 -0.001199725 20 1 0.000100584 -0.000009508 -0.000110666 21 1 0.000034771 -0.000105923 -0.000157617 22 1 0.000007852 0.000049811 0.000007961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004778448 RMS 0.001821488 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 = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.003093387 at pt 36 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 = 0.17591 NET REACTION COORDINATE UP TO THIS POINT = 4.39772 # 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 0.677520 0.809195 -1.089728 2 6 0 1.203810 2.079227 -0.431177 3 6 0 0.088929 2.276409 0.289871 4 6 0 -0.694661 1.131919 -0.356701 5 6 0 1.232037 -0.502581 -0.611003 6 1 0 0.627423 0.826987 -2.195566 7 1 0 2.149429 2.551084 -0.553415 8 1 0 -0.243609 2.939650 1.055401 9 8 0 0.994143 -1.574397 -1.122364 10 8 0 1.950390 -0.371430 0.544738 11 6 0 2.167605 -1.601387 1.297515 12 1 0 2.971714 -1.324560 1.987055 13 1 0 1.238483 -1.833702 1.830102 14 1 0 2.458430 -2.420231 0.630835 15 1 0 -1.437373 1.504893 -1.101936 16 6 0 -1.451779 0.240686 0.604966 17 8 0 -2.221159 -0.806074 0.137559 18 8 0 -1.590250 0.447985 1.786798 19 6 0 -2.170249 -1.213255 -1.246039 20 1 0 -2.556149 -0.420241 -1.889245 21 1 0 -1.149991 -1.517009 -1.519022 22 1 0 -2.840842 -2.084583 -1.253951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524353 0.000000 3 C 2.098201 1.342292 0.000000 4 C 1.588824 2.123001 1.530335 0.000000 5 C 1.502472 2.588217 3.137045 2.539376 0.000000 6 H 1.107115 2.239062 2.927148 2.285239 2.155029 7 H 2.342718 1.063855 2.243265 3.184584 3.189011 8 H 3.160521 2.246166 1.066071 2.337812 4.099193 9 O 2.404751 3.724335 4.200301 3.280618 1.211146 10 O 2.384440 2.741444 3.246697 3.173161 1.367102 11 C 3.705426 4.179018 4.513705 4.289518 2.392718 12 H 4.391222 4.534214 4.915064 4.996978 3.232960 13 H 3.978063 4.519469 4.537267 4.161017 2.780452 14 H 4.069541 4.790309 5.271547 4.851287 2.592987 15 H 2.226413 2.784892 2.204986 1.116291 3.375903 16 C 2.780126 3.392046 2.572398 1.514043 3.038733 17 O 3.538031 4.514292 3.855049 2.516010 3.546409 18 O 3.680714 3.922644 2.898891 2.421659 3.823393 19 C 3.496358 4.784215 4.431778 2.910004 3.533253 20 H 3.550683 4.744533 4.360838 2.867583 3.998880 21 H 2.989199 4.433588 4.381442 2.928334 2.743651 22 H 4.558486 5.862891 5.475874 3.969514 4.416386 6 7 8 9 10 6 H 0.000000 7 H 2.825893 0.000000 8 H 3.973767 2.909623 0.000000 9 O 2.655729 4.321803 5.162491 0.000000 10 O 3.270430 3.128361 4.004704 2.267326 0.000000 11 C 4.524464 4.546348 5.147192 2.689527 1.458303 12 H 5.255395 4.706459 5.421233 3.693466 2.007943 13 H 4.864017 5.073196 5.057830 2.973886 2.072972 14 H 4.678200 5.119756 6.017441 2.435832 2.112606 15 H 2.432893 3.776313 2.852666 3.923610 4.208214 16 C 3.536921 4.432661 2.991148 3.501533 3.457321 17 O 4.027999 5.554277 4.334002 3.537781 4.213850 18 O 4.573942 4.887210 2.925197 4.385470 3.840610 19 C 3.590426 5.771446 5.123981 3.187334 4.571128 20 H 3.432862 5.723258 5.030671 3.811136 5.122065 21 H 3.018482 5.326157 5.225991 2.181271 3.896642 22 H 4.625229 6.847114 6.109144 3.871010 5.396859 11 12 13 14 15 11 C 0.000000 12 H 1.094847 0.000000 13 H 1.095850 1.813270 0.000000 14 H 1.095238 1.817495 1.808460 0.000000 15 H 5.329372 6.081753 5.186836 5.795375 0.000000 16 C 4.119805 4.891569 3.611309 4.729786 2.124133 17 O 4.608608 5.536731 3.986206 4.974673 2.737012 18 O 4.308225 4.898319 3.634515 5.094578 3.079807 19 C 5.043539 6.074953 4.633254 5.138493 2.818901 20 H 5.819312 6.811810 5.498240 5.957916 2.361707 21 H 4.352751 5.414615 4.125740 4.296323 3.064057 22 H 5.641632 6.698326 5.120080 5.634480 3.857094 16 17 18 19 20 16 C 0.000000 17 O 1.380623 0.000000 18 O 1.207839 2.165802 0.000000 19 C 2.460968 1.443167 3.506311 0.000000 20 H 2.806697 2.090220 3.898727 1.091561 0.000000 21 H 2.773426 2.096924 3.870849 1.098959 1.821331 22 H 3.285110 1.988692 4.150186 1.099532 1.804074 21 22 21 H 0.000000 22 H 1.803159 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334735 0.8620106 0.7183352 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8411509778 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000092 0.000055 0.000002 Rot= 1.000000 0.000015 0.000010 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.192943087014 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.47D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.59D-05 Max=7.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.99D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.86D-07 Max=3.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.30D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.93D-08 NDo= 69 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 -0.003916275 -0.001540877 0.002660325 2 6 -0.000125547 -0.003297798 0.003573530 3 6 -0.001979977 0.004217382 -0.001737088 4 6 -0.003368284 0.004241103 -0.000703337 5 6 -0.002878796 -0.002033003 0.000917270 6 1 -0.000232548 -0.000051351 0.000211911 7 1 0.000238619 -0.000801152 0.000604726 8 1 -0.000197728 0.000713931 -0.000516794 9 8 0.002388260 -0.002945386 -0.000812450 10 8 -0.001216630 -0.001091382 -0.000410142 11 6 0.002163925 -0.000100423 -0.000167415 12 1 0.000207057 0.000127671 -0.000102599 13 1 0.000271182 -0.000118139 0.000089143 14 1 0.000234451 0.000013327 -0.000015949 15 1 -0.000263160 0.000323970 -0.000068316 16 6 -0.000109329 0.002158137 -0.000803829 17 8 0.003435389 0.000309194 -0.001243731 18 8 0.004148064 -0.000247864 -0.000210068 19 6 0.001033556 0.000128594 -0.001036391 20 1 0.000107702 0.000013099 -0.000091453 21 1 0.000042911 -0.000081216 -0.000135715 22 1 0.000017158 0.000062183 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241103 RMS 0.001649270 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 = 0.000000012 at pt 73 Maximum DWI gradient std dev = 0.003408211 at pt 36 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 = 0.17592 NET REACTION COORDINATE UP TO THIS POINT = 4.57364 # 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 0.670212 0.806235 -1.084675 2 6 0 1.203609 2.072858 -0.424297 3 6 0 0.084850 2.284455 0.286390 4 6 0 -0.701177 1.139992 -0.358264 5 6 0 1.226479 -0.506489 -0.609224 6 1 0 0.622580 0.825932 -2.190807 7 1 0 2.155749 2.533356 -0.539368 8 1 0 -0.248593 2.956314 1.043819 9 8 0 0.997456 -1.578687 -1.123575 10 8 0 1.948354 -0.373065 0.544265 11 6 0 2.171999 -1.601617 1.297155 12 1 0 2.976823 -1.321478 1.984534 13 1 0 1.245063 -1.836753 1.832347 14 1 0 2.464103 -2.419860 0.630316 15 1 0 -1.443327 1.512033 -1.103933 16 6 0 -1.452071 0.244987 0.603434 17 8 0 -2.216112 -0.805617 0.135843 18 8 0 -1.584259 0.447532 1.786626 19 6 0 -2.168126 -1.212812 -1.247989 20 1 0 -2.553483 -0.419661 -1.891239 21 1 0 -1.148851 -1.518691 -1.522070 22 1 0 -2.840364 -2.082973 -1.254102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524777 0.000000 3 C 2.099429 1.342188 0.000000 4 C 1.587379 2.121982 1.530755 0.000000 5 C 1.502908 2.586069 3.145602 2.547497 0.000000 6 H 1.107333 2.238968 2.924543 2.282363 2.154401 7 H 2.342462 1.063894 2.243312 3.183753 3.179478 8 H 3.161887 2.246052 1.065963 2.338738 4.110887 9 O 2.407583 3.723610 4.212448 3.295796 1.211040 10 O 2.382822 2.734099 3.256003 3.181810 1.367275 11 C 3.704893 4.171684 4.525416 4.302554 2.393239 12 H 4.389494 4.524187 4.924424 5.007516 3.233495 13 H 3.978047 4.514335 4.551970 4.177037 2.780507 14 H 4.070249 4.783886 5.282964 4.865063 2.594062 15 H 2.228356 2.789749 2.205665 1.115896 3.383347 16 C 2.769259 3.383781 2.573339 1.513189 3.034780 17 O 3.524002 4.504871 3.855598 2.514869 3.534973 18 O 3.668197 3.911786 2.900158 2.420721 3.814512 19 C 3.487031 4.779403 4.434083 2.911913 3.525657 20 H 3.541973 4.741340 4.360632 2.865933 3.992395 21 H 2.984223 4.431524 4.388219 2.936572 2.738620 22 H 4.549765 5.857749 5.477629 3.970661 4.409124 6 7 8 9 10 6 H 0.000000 7 H 2.827217 0.000000 8 H 3.969922 2.909680 0.000000 9 O 2.657388 4.311826 5.178462 0.000000 10 O 3.267398 3.108787 4.020061 2.267029 0.000000 11 C 4.523226 4.524498 5.167028 2.690726 1.458150 12 H 5.252361 4.680169 5.439463 3.693831 2.007887 13 H 4.864478 5.054922 5.081956 2.977479 2.072718 14 H 4.678152 5.098783 6.035971 2.436136 2.112527 15 H 2.433106 3.783542 2.850645 3.938320 4.215881 16 C 3.528379 4.422555 2.998932 3.508352 3.456643 17 O 4.016643 5.542366 4.341391 3.537060 4.206743 18 O 4.564351 4.873251 2.937644 4.386352 3.833562 19 C 3.582377 5.764704 5.130166 3.189084 4.567577 20 H 3.424707 5.720554 5.032325 3.813375 5.118632 21 H 3.013708 5.320261 5.236404 2.183812 3.895495 22 H 4.618563 6.839772 6.114910 3.873010 5.393489 11 12 13 14 15 11 C 0.000000 12 H 1.094856 0.000000 13 H 1.095869 1.813191 0.000000 14 H 1.095226 1.817479 1.808577 0.000000 15 H 5.341406 6.091399 5.202264 5.808220 0.000000 16 C 4.126146 4.896565 3.621934 4.736935 2.126166 17 O 4.608446 5.536275 3.990125 4.975409 2.739661 18 O 4.306746 4.896124 3.636635 5.093940 3.083562 19 C 5.046346 6.077130 4.639789 5.142232 2.823272 20 H 5.821774 6.813162 5.504744 5.961142 2.362993 21 H 4.356943 5.418150 4.133292 4.300966 3.073572 22 H 5.644855 6.701365 5.126159 5.639316 3.859835 16 17 18 19 20 16 C 0.000000 17 O 1.380640 0.000000 18 O 1.207659 2.166726 0.000000 19 C 2.462860 1.443296 3.508066 0.000000 20 H 2.806824 2.090896 3.901039 1.091494 0.000000 21 H 2.778538 2.096711 3.873381 1.098910 1.821303 22 H 3.285908 1.988285 4.150575 1.099600 1.804121 21 22 21 H 0.000000 22 H 1.803173 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1330370 0.8631749 0.7182844 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8571834303 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000127 0.000062 -0.000009 Rot= 1.000000 0.000013 0.000011 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.193615584926 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.34D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.48D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.61D-05 Max=7.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.99D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.83D-07 Max=3.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.48D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.92D-08 NDo= 69 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 -0.003296113 -0.001350720 0.002333288 2 6 -0.000179584 -0.002928900 0.003295444 3 6 -0.001884167 0.003711922 -0.001761897 4 6 -0.003034728 0.003730363 -0.000816684 5 6 -0.002608281 -0.001878864 0.000816387 6 1 -0.000171115 -0.000038316 0.000186224 7 1 0.000193139 -0.000708801 0.000571169 8 1 -0.000189611 0.000628045 -0.000487019 9 8 0.001981993 -0.002630097 -0.000748097 10 8 -0.001444138 -0.001059342 -0.000214361 11 6 0.002155966 -0.000124292 -0.000185610 12 1 0.000209304 0.000126237 -0.000109997 13 1 0.000278490 -0.000130895 0.000092066 14 1 0.000233166 0.000019191 -0.000026767 15 1 -0.000227466 0.000264970 -0.000093964 16 6 -0.000179468 0.002064576 -0.000661958 17 8 0.003194945 0.000298398 -0.001015397 18 8 0.003732878 -0.000339963 -0.000082502 19 6 0.001049116 0.000298326 -0.000889120 20 1 0.000112398 0.000033635 -0.000073794 21 1 0.000048920 -0.000058306 -0.000116232 22 1 0.000024355 0.000072832 -0.000011181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732878 RMS 0.001488785 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 = 0.000000013 at pt 73 Maximum DWI gradient std dev = 0.003769683 at pt 36 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 = 0.17593 NET REACTION COORDINATE UP TO THIS POINT = 4.74957 # 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 0.663405 0.803355 -1.079763 2 6 0 1.203271 2.066603 -0.417295 3 6 0 0.080535 2.292299 0.282515 4 6 0 -0.707645 1.147802 -0.360195 5 6 0 1.220912 -0.510472 -0.607459 6 1 0 0.618681 0.825069 -2.186188 7 1 0 2.161604 2.516064 -0.524734 8 1 0 -0.253934 2.972620 1.031761 9 8 0 1.000467 -1.582916 -1.124807 10 8 0 1.945749 -0.374815 0.544066 11 6 0 2.176837 -1.601933 1.296708 12 1 0 2.982544 -1.318135 1.981572 13 1 0 1.252492 -1.840470 1.834904 14 1 0 2.470336 -2.419307 0.629443 15 1 0 -1.449034 1.518418 -1.106694 16 6 0 -1.452472 0.249472 0.602025 17 8 0 -2.210936 -0.805130 0.134298 18 8 0 -1.578287 0.446938 1.786601 19 6 0 -2.165764 -1.211966 -1.249844 20 1 0 -2.550437 -0.418499 -1.893002 21 1 0 -1.147457 -1.519976 -1.524965 22 1 0 -2.839668 -2.080924 -1.254521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525160 0.000000 3 C 2.100593 1.342091 0.000000 4 C 1.586253 2.121097 1.531071 0.000000 5 C 1.503339 2.584142 3.154051 2.555453 0.000000 6 H 1.107542 2.238780 2.921791 2.279813 2.153773 7 H 2.342227 1.063937 2.243339 3.183050 3.170437 8 H 3.163187 2.245902 1.065869 2.339521 4.122395 9 O 2.410380 3.722995 4.224230 3.310452 1.210942 10 O 2.381031 2.726906 3.265108 3.190070 1.367407 11 C 3.704524 4.164588 4.537412 4.315854 2.393936 12 H 4.387584 4.514071 4.933932 5.018188 3.233999 13 H 3.978959 4.509994 4.567623 4.194087 2.781192 14 H 4.070864 4.777500 5.294406 4.878853 2.595118 15 H 2.230345 2.794726 2.206439 1.115471 3.390316 16 C 2.759009 3.375492 2.573974 1.512492 3.031063 17 O 3.510414 4.495321 3.855758 2.513633 3.523437 18 O 3.656263 3.900966 2.901607 2.420323 3.805742 19 C 3.477736 4.774154 4.435522 2.913089 3.517716 20 H 3.533138 4.737485 4.359279 2.863333 3.985493 21 H 2.979143 4.429040 4.394131 2.944004 2.733145 22 H 4.541049 5.852203 5.478608 3.971147 4.401513 6 7 8 9 10 6 H 0.000000 7 H 2.828517 0.000000 8 H 3.965934 2.909629 0.000000 9 O 2.659075 4.302321 5.193959 0.000000 10 O 3.264218 3.089678 4.035068 2.266760 0.000000 11 C 4.522029 4.502864 5.187039 2.692200 1.457974 12 H 5.248942 4.653665 5.457793 3.694365 2.007790 13 H 4.865799 5.037238 5.106877 2.981567 2.072441 14 H 4.677860 5.077926 6.054451 2.436690 2.112446 15 H 2.433410 3.790868 2.848852 3.952044 4.223019 16 C 3.520670 4.412320 3.006110 3.515182 3.455575 17 O 4.006112 5.530259 4.348182 3.536015 4.198941 18 O 4.555514 4.859047 2.950045 4.387092 3.825964 19 C 3.574827 5.757613 5.135326 3.190338 4.563274 20 H 3.416976 5.717268 5.032678 3.815089 5.114381 21 H 3.009268 5.314129 5.245822 2.185786 3.893610 22 H 4.612264 6.832102 6.119755 3.874464 5.389428 11 12 13 14 15 11 C 0.000000 12 H 1.094872 0.000000 13 H 1.095887 1.813126 0.000000 14 H 1.095209 1.817468 1.808682 0.000000 15 H 5.353491 6.101008 5.218560 5.820765 0.000000 16 C 4.133058 4.902031 3.633824 4.744634 2.128369 17 O 4.608540 5.536048 3.994912 4.976449 2.742158 18 O 4.305673 4.894351 3.639763 5.093694 3.088031 19 C 5.049275 6.079342 4.647059 5.146146 2.826516 20 H 5.824249 6.814363 5.511947 5.964405 2.362841 21 H 4.361133 5.421572 4.141400 4.305658 3.081840 22 H 5.648320 6.704647 5.133043 5.644463 3.861474 16 17 18 19 20 16 C 0.000000 17 O 1.380660 0.000000 18 O 1.207495 2.167493 0.000000 19 C 2.464550 1.443400 3.509571 0.000000 20 H 2.806577 2.091576 3.903017 1.091429 0.000000 21 H 2.783535 2.096460 3.875672 1.098868 1.821279 22 H 3.286612 1.987906 4.150854 1.099662 1.804154 21 22 21 H 0.000000 22 H 1.803159 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1326708 0.8643179 0.7182818 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8775738492 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000161 0.000069 -0.000021 Rot= 1.000000 0.000010 0.000012 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.194222037151 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.48D-04 Max=3.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.63D-05 Max=7.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.80D-07 Max=3.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.66D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.90D-08 NDo= 69 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 -0.002761236 -0.001181219 0.002044231 2 6 -0.000235919 -0.002576563 0.003019675 3 6 -0.001786568 0.003255337 -0.001755453 4 6 -0.002696516 0.003228350 -0.000881414 5 6 -0.002348516 -0.001720435 0.000732872 6 1 -0.000121973 -0.000028254 0.000163796 7 1 0.000151678 -0.000622940 0.000534159 8 1 -0.000182953 0.000550533 -0.000458211 9 8 0.001602943 -0.002321707 -0.000682207 10 8 -0.001626974 -0.001020505 -0.000022464 11 6 0.002133212 -0.000151429 -0.000208749 12 1 0.000209399 0.000122057 -0.000116258 13 1 0.000283609 -0.000141821 0.000092479 14 1 0.000229757 0.000024583 -0.000038014 15 1 -0.000196267 0.000209953 -0.000109581 16 6 -0.000184690 0.001910729 -0.000540264 17 8 0.002939251 0.000286410 -0.000820047 18 8 0.003353103 -0.000360654 -0.000013704 19 6 0.001042213 0.000442364 -0.000762680 20 1 0.000114585 0.000051567 -0.000058073 21 1 0.000052647 -0.000037864 -0.000099562 22 1 0.000029215 0.000081511 -0.000020533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353103 RMS 0.001339161 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 = 0.000000013 at pt 73 Maximum DWI gradient std dev = 0.004180478 at pt 36 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 = 0.17593 NET REACTION COORDINATE UP TO THIS POINT = 4.92549 # 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 0.657086 0.800555 -1.074981 2 6 0 1.202764 2.060506 -0.410200 3 6 0 0.075973 2.299941 0.278259 4 6 0 -0.714001 1.155258 -0.362455 5 6 0 1.215353 -0.514506 -0.605684 6 1 0 0.615662 0.824371 -2.181694 7 1 0 2.166945 2.499286 -0.509598 8 1 0 -0.259696 2.988573 1.019209 9 8 0 1.003135 -1.587049 -1.126050 10 8 0 1.942550 -0.376681 0.544196 11 6 0 2.182145 -1.602357 1.296145 12 1 0 2.988910 -1.314577 1.978131 13 1 0 1.260826 -1.844923 1.837755 14 1 0 2.477145 -2.418553 0.628131 15 1 0 -1.454508 1.523953 -1.110117 16 6 0 -1.452877 0.254024 0.600736 17 8 0 -2.205668 -0.804616 0.132916 18 8 0 -1.572324 0.446293 1.786668 19 6 0 -2.163181 -1.210700 -1.251618 20 1 0 -2.547022 -0.416713 -1.894526 21 1 0 -1.145828 -1.520838 -1.527730 22 1 0 -2.838783 -2.078412 -1.255257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525508 0.000000 3 C 2.101692 1.341999 0.000000 4 C 1.585366 2.120316 1.531297 0.000000 5 C 1.503757 2.582452 3.162381 2.563138 0.000000 6 H 1.107744 2.238506 2.918894 2.277525 2.153143 7 H 2.342011 1.063980 2.243350 3.182438 3.161914 8 H 3.164419 2.245731 1.065784 2.340178 4.133717 9 O 2.413091 3.722492 4.235611 3.324436 1.210853 10 O 2.379082 2.719933 3.274009 3.197829 1.367492 11 C 3.704326 4.157808 4.549724 4.329325 2.394799 12 H 4.385508 4.503957 4.943633 5.028914 3.234459 13 H 3.980839 4.506556 4.584299 4.212119 2.782530 14 H 4.071346 4.771179 5.305867 4.892524 2.596116 15 H 2.232347 2.799798 2.207288 1.115028 3.396752 16 C 2.749302 3.367164 2.574325 1.511918 3.027463 17 O 3.497278 4.485678 3.855553 2.512284 3.511848 18 O 3.644832 3.890118 2.903134 2.420347 3.797055 19 C 3.468466 4.768475 4.436095 2.913502 3.509474 20 H 3.524160 4.732941 4.356754 2.859773 3.978208 21 H 2.973944 4.426147 4.399175 2.950564 2.727278 22 H 4.532334 5.846269 5.478818 3.970947 4.393605 6 7 8 9 10 6 H 0.000000 7 H 2.829792 0.000000 8 H 3.961794 2.909509 0.000000 9 O 2.660726 4.293320 5.208954 0.000000 10 O 3.260925 3.071160 4.049749 2.266542 0.000000 11 C 4.520868 4.481564 5.207296 2.693943 1.457778 12 H 5.245145 4.627091 5.476320 3.695063 2.007658 13 H 4.867991 5.020285 5.132707 2.986142 2.072143 14 H 4.677263 5.057252 6.072912 2.437469 2.112363 15 H 2.433783 3.798265 2.847230 3.964669 4.229559 16 C 3.513696 4.401948 3.012733 3.521836 3.453970 17 O 3.996364 5.518001 4.354379 3.534631 4.190465 18 O 4.547320 4.844559 2.962292 4.387641 3.817769 19 C 3.567706 5.750181 5.139437 3.191075 4.558241 20 H 3.409593 5.713366 5.031668 3.816262 5.109327 21 H 3.005082 5.307772 5.254228 2.187183 3.891021 22 H 4.606259 6.824121 6.123661 3.875366 5.384706 11 12 13 14 15 11 C 0.000000 12 H 1.094894 0.000000 13 H 1.095905 1.813077 0.000000 14 H 1.095191 1.817462 1.808777 0.000000 15 H 5.365554 6.110524 5.235677 5.832903 0.000000 16 C 4.140426 4.907871 3.646913 4.752735 2.130666 17 O 4.608948 5.536111 4.000662 4.977828 2.744378 18 O 4.305069 4.893074 3.644038 5.093893 3.092991 19 C 5.052361 6.081621 4.655136 5.150242 2.828528 20 H 5.826762 6.815437 5.519910 5.967698 2.361158 21 H 4.365355 5.424911 4.150121 4.310401 3.088760 22 H 5.652079 6.708222 5.140820 5.649949 3.861906 16 17 18 19 20 16 C 0.000000 17 O 1.380678 0.000000 18 O 1.207340 2.168132 0.000000 19 C 2.466001 1.443483 3.510829 0.000000 20 H 2.805953 2.092251 3.904613 1.091366 0.000000 21 H 2.788329 2.096182 3.877723 1.098832 1.821257 22 H 3.287203 1.987565 4.151067 1.099716 1.804172 21 22 21 H 0.000000 22 H 1.803116 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1323920 0.8654477 0.7183321 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9040072477 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000193 0.000076 -0.000035 Rot= 1.000000 0.000006 0.000012 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.194767194202 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.36D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.49D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.65D-05 Max=7.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.58D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.97D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.78D-07 Max=3.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.88D-08 NDo= 69 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 -0.002295206 -0.001028254 0.001786861 2 6 -0.000291153 -0.002239525 0.002745476 3 6 -0.001686342 0.002841689 -0.001721325 4 6 -0.002365076 0.002748743 -0.000908040 5 6 -0.002100737 -0.001560380 0.000665287 6 1 -0.000082238 -0.000020663 0.000144043 7 1 0.000114135 -0.000542400 0.000494174 8 1 -0.000176559 0.000480058 -0.000429505 9 8 0.001257373 -0.002026177 -0.000612472 10 8 -0.001763802 -0.000978205 0.000160882 11 6 0.002095566 -0.000181779 -0.000236191 12 1 0.000207299 0.000115385 -0.000121325 13 1 0.000286534 -0.000150810 0.000090368 14 1 0.000224263 0.000029370 -0.000049356 15 1 -0.000168739 0.000159942 -0.000117522 16 6 -0.000151590 0.001720089 -0.000436473 17 8 0.002675511 0.000267841 -0.000654971 18 8 0.003007645 -0.000327280 0.000017023 19 6 0.001013105 0.000557982 -0.000657515 20 1 0.000114264 0.000066550 -0.000044372 21 1 0.000054056 -0.000020284 -0.000085715 22 1 0.000031692 0.000088109 -0.000029333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007645 RMS 0.001200145 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 = 0.000000012 at pt 73 Maximum DWI gradient std dev = 0.004640900 at pt 36 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 = 0.17592 NET REACTION COORDINATE UP TO THIS POINT = 5.10141 # 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 0.651255 0.797837 -1.070322 2 6 0 1.202059 2.054618 -0.403048 3 6 0 0.071157 2.307372 0.273642 4 6 0 -0.720189 1.162283 -0.365008 5 6 0 1.209822 -0.518565 -0.603873 6 1 0 0.613484 0.823809 -2.177316 7 1 0 2.171717 2.483129 -0.494068 8 1 0 -0.265924 3.004159 1.006171 9 8 0 1.005428 -1.591057 -1.127284 10 8 0 1.938740 -0.378669 0.544709 11 6 0 2.187947 -1.602924 1.295435 12 1 0 2.995950 -1.310864 1.974171 13 1 0 1.270120 -1.850187 1.840870 14 1 0 2.484540 -2.417586 0.626288 15 1 0 -1.459759 1.528563 -1.114113 16 6 0 -1.453206 0.258543 0.599562 17 8 0 -2.200345 -0.804092 0.131691 18 8 0 -1.566359 0.445685 1.786780 19 6 0 -2.160411 -1.209005 -1.253332 20 1 0 -2.543264 -0.414270 -1.895806 21 1 0 -1.143999 -1.521266 -1.530399 22 1 0 -2.837749 -2.075423 -1.256356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525824 0.000000 3 C 2.102725 1.341914 0.000000 4 C 1.584660 2.119610 1.531447 0.000000 5 C 1.504156 2.581019 3.170570 2.570457 0.000000 6 H 1.107942 2.238155 2.915866 2.275458 2.152512 7 H 2.341812 1.064022 2.243351 3.181888 3.153960 8 H 3.165580 2.245551 1.065708 2.340725 4.144834 9 O 2.415677 3.722113 4.246552 3.337619 1.210774 10 O 2.376996 2.713268 3.282706 3.204999 1.367528 11 C 3.704306 4.151437 4.562376 4.342890 2.395816 12 H 4.383281 4.493960 4.953569 5.039633 3.234858 13 H 3.983725 4.504143 4.602067 4.231100 2.784533 14 H 4.071653 4.764965 5.317331 4.905957 2.597014 15 H 2.234337 2.804929 2.208192 1.114578 3.402608 16 C 2.740092 3.358801 2.574414 1.511441 3.023883 17 O 3.484628 4.475993 3.855007 2.510817 3.500259 18 O 3.633848 3.879194 2.904638 2.420683 3.788427 19 C 3.459244 4.762396 4.435815 2.913137 3.500995 20 H 3.515050 4.727703 4.353049 2.855252 3.970594 21 H 2.968644 4.422879 4.403367 2.956212 2.721090 22 H 4.523646 5.839985 5.478277 3.970051 4.385472 6 7 8 9 10 6 H 0.000000 7 H 2.831035 0.000000 8 H 3.957508 2.909344 0.000000 9 O 2.662285 4.284878 5.223406 0.000000 10 O 3.257557 3.053395 4.064113 2.266388 0.000000 11 C 4.519730 4.460764 5.227845 2.695933 1.457564 12 H 5.240975 4.600646 5.495113 3.695904 2.007497 13 H 4.871062 5.004242 5.159538 2.991179 2.071823 14 H 4.676289 5.036870 6.091361 2.438429 2.112282 15 H 2.434218 3.805689 2.845739 3.976098 4.235448 16 C 3.507389 4.391455 3.018836 3.528158 3.451716 17 O 3.987380 5.505662 4.359985 3.532890 4.181338 18 O 4.539686 4.829768 2.974268 4.387958 3.808939 19 C 3.560979 5.742444 5.142488 3.191299 4.552521 20 H 3.402520 5.708838 5.029255 3.816893 5.103503 21 H 3.001104 5.301239 5.261623 2.188015 3.887786 22 H 4.600513 6.815880 6.126619 3.875730 5.379373 11 12 13 14 15 11 C 0.000000 12 H 1.094921 0.000000 13 H 1.095922 1.813043 0.000000 14 H 1.095171 1.817461 1.808858 0.000000 15 H 5.377536 6.119901 5.253582 5.844534 0.000000 16 C 4.148167 4.914018 3.661161 4.761116 2.132997 17 O 4.609722 5.536518 4.007460 4.979571 2.746229 18 O 4.305001 4.892366 3.649599 5.094590 3.098252 19 C 5.055650 6.084012 4.664091 5.154532 2.829236 20 H 5.829346 6.816414 5.528698 5.971017 2.357886 21 H 4.369653 5.428209 4.159521 4.315203 3.094262 22 H 5.656192 6.712145 5.149576 5.655809 3.861063 16 17 18 19 20 16 C 0.000000 17 O 1.380693 0.000000 18 O 1.207192 2.168686 0.000000 19 C 2.467195 1.443550 3.511862 0.000000 20 H 2.804954 2.092916 3.905804 1.091308 0.000000 21 H 2.792860 2.095888 3.879557 1.098802 1.821238 22 H 3.287672 1.987269 4.151276 1.099762 1.804175 21 22 21 H 0.000000 22 H 1.803047 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1322106 0.8665680 0.7184357 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9373610790 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000223 0.000082 -0.000051 Rot= 1.000000 0.000002 0.000012 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.195255592107 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.49D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.67D-05 Max=7.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.59D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.77D-07 Max=3.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=6.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=1.87D-08 NDo= 69 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 -0.001887406 -0.000888797 0.001556871 2 6 -0.000341659 -0.001917592 0.002473178 3 6 -0.001582937 0.002466476 -0.001663199 4 6 -0.002048845 0.002301795 -0.000906243 5 6 -0.001865407 -0.001400642 0.000611715 6 1 -0.000049998 -0.000015109 0.000126552 7 1 0.000080685 -0.000466611 0.000451835 8 1 -0.000169713 0.000415605 -0.000400268 9 8 0.000950138 -0.001747566 -0.000537238 10 8 -0.001853980 -0.000935136 0.000331489 11 6 0.002043099 -0.000215159 -0.000266991 12 1 0.000202993 0.000106528 -0.000125128 13 1 0.000287265 -0.000157755 0.000085773 14 1 0.000216754 0.000033441 -0.000060421 15 1 -0.000144212 0.000115672 -0.000119805 16 6 -0.000100084 0.001512290 -0.000349740 17 8 0.002410578 0.000240811 -0.000516611 18 8 0.002693330 -0.000257701 0.000023660 19 6 0.000962816 0.000644236 -0.000571266 20 1 0.000111496 0.000078360 -0.000032585 21 1 0.000053208 -0.000005752 -0.000074460 22 1 0.000031879 0.000092608 -0.000037119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693330 RMS 0.001071741 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 = 0.000000012 at pt 73 Maximum DWI gradient std dev = 0.005149292 at pt 36 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 = 0.17592 NET REACTION COORDINATE UP TO THIS POINT = 5.27733 # 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 0.645921 0.795211 -1.065785 2 6 0 1.201133 2.049003 -0.395888 3 6 0 0.066086 2.314581 0.268687 4 6 0 -0.726162 1.168815 -0.367826 5 6 0 1.204342 -0.522620 -0.601995 6 1 0 0.612125 0.823353 -2.173048 7 1 0 2.175867 2.467732 -0.478275 8 1 0 -0.272644 3.019336 0.992681 9 8 0 1.007326 -1.594909 -1.128481 10 8 0 1.934315 -0.380787 0.545661 11 6 0 2.194261 -1.603671 1.294537 12 1 0 3.003684 -1.307071 1.969653 13 1 0 1.280423 -1.856342 1.844205 14 1 0 2.492524 -2.416396 0.623812 15 1 0 -1.464782 1.532195 -1.118610 16 6 0 -1.453404 0.262947 0.598496 17 8 0 -2.195000 -0.803577 0.130616 18 8 0 -1.560384 0.445194 1.786900 19 6 0 -2.157497 -1.206884 -1.255006 20 1 0 -2.539207 -0.411151 -1.896836 21 1 0 -1.142021 -1.521264 -1.533010 22 1 0 -2.836624 -2.071947 -1.257850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526112 0.000000 3 C 2.103689 1.341836 0.000000 4 C 1.584090 2.118959 1.531531 0.000000 5 C 1.504531 2.579871 3.178588 2.577330 0.000000 6 H 1.108136 2.237732 2.912728 2.273584 2.151877 7 H 2.341629 1.064062 2.243342 3.181377 3.146644 8 H 3.166666 2.245370 1.065638 2.341172 4.155710 9 O 2.418102 3.721874 4.257008 3.349887 1.210705 10 O 2.374803 2.707019 3.291201 3.211520 1.367512 11 C 3.704472 4.145585 4.575390 4.356489 2.396965 12 H 4.380927 4.484218 4.963782 5.050304 3.235177 13 H 3.987652 4.502891 4.620982 4.251005 2.787202 14 H 4.071744 4.758915 5.328776 4.919047 2.597769 15 H 2.236293 2.810075 2.209135 1.114129 3.407841 16 C 2.731356 3.350427 2.574262 1.511044 3.020250 17 O 3.472511 4.466334 3.854152 2.509235 3.488722 18 O 3.623272 3.868170 2.906025 2.421238 3.779839 19 C 3.450122 4.755973 4.434712 2.912001 3.492363 20 H 3.505852 4.721795 4.348178 2.849788 3.962726 21 H 2.963291 4.419302 4.406738 2.960932 2.714682 22 H 4.515042 5.833412 5.477012 3.968466 4.377210 6 7 8 9 10 6 H 0.000000 7 H 2.832230 0.000000 8 H 3.953099 2.909154 0.000000 9 O 2.663700 4.277068 5.237261 0.000000 10 O 3.254154 3.036585 4.078153 2.266308 0.000000 11 C 4.518600 4.440667 5.248708 2.698130 1.457338 12 H 5.236434 4.574578 5.514218 3.696855 2.007313 13 H 4.875009 4.989323 5.187423 2.996630 2.071486 14 H 4.674859 5.016928 6.109779 2.439505 2.112205 15 H 2.434715 3.813081 2.844351 3.986251 4.240656 16 C 3.501703 4.380881 3.024443 3.534016 3.448743 17 O 3.979161 5.493331 4.365006 3.530782 4.171601 18 O 4.532547 4.814690 2.985844 4.388005 3.799452 19 C 3.554640 5.734470 5.144483 3.191030 4.546181 20 H 3.395760 5.703701 5.025421 3.817007 5.096971 21 H 2.997317 5.294614 5.268015 2.188323 3.883993 22 H 4.595021 6.807458 6.128625 3.875597 5.373503 11 12 13 14 15 11 C 0.000000 12 H 1.094952 0.000000 13 H 1.095937 1.813027 0.000000 14 H 1.095150 1.817465 1.808925 0.000000 15 H 5.389391 6.129111 5.272250 5.855568 0.000000 16 C 4.156224 4.920434 3.676546 4.769683 2.135316 17 O 4.610908 5.537317 4.015379 4.981698 2.747657 18 O 4.305534 4.892294 3.656574 5.095835 3.103659 19 C 5.059190 6.086564 4.673992 5.159028 2.828605 20 H 5.832039 6.817335 5.538370 5.974361 2.353002 21 H 4.374082 5.431519 4.169664 4.320076 3.098309 22 H 5.660721 6.716474 5.159391 5.662077 3.858908 16 17 18 19 20 16 C 0.000000 17 O 1.380707 0.000000 18 O 1.207047 2.169203 0.000000 19 C 2.468121 1.443610 3.512705 0.000000 20 H 2.803580 2.093571 3.906575 1.091255 0.000000 21 H 2.797086 2.095589 3.881209 1.098778 1.821222 22 H 3.288016 1.987028 4.151540 1.099798 1.804162 21 22 21 H 0.000000 22 H 1.802955 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1321317 0.8676775 0.7185880 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9777813560 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000252 0.000086 -0.000070 Rot= 1.000000 -0.000003 0.000011 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.195691661832 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.50D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.70D-05 Max=7.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.59D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.76D-07 Max=3.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=6.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=1.85D-08 NDo= 69 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 -0.001530999 -0.000760922 0.001351198 2 6 -0.000384262 -0.001612116 0.002204148 3 6 -0.001476257 0.002126764 -0.001584848 4 6 -0.001753875 0.001895107 -0.000884046 5 6 -0.001642756 -0.001242838 0.000570138 6 1 -0.000023971 -0.000011238 0.000111023 7 1 0.000051600 -0.000395511 0.000407903 8 1 -0.000162022 0.000356583 -0.000370179 9 8 0.000684639 -0.001488424 -0.000455953 10 8 -0.001897533 -0.000893101 0.000485649 11 6 0.001976055 -0.000251020 -0.000299997 12 1 0.000196520 0.000095832 -0.000127579 13 1 0.000285794 -0.000162554 0.000078780 14 1 0.000207325 0.000036737 -0.000070824 15 1 -0.000122193 0.000077617 -0.000118051 16 6 -0.000044112 0.001302623 -0.000279618 17 8 0.002150458 0.000205996 -0.000401404 18 8 0.002405926 -0.000168485 0.000015210 19 6 0.000893050 0.000701360 -0.000500186 20 1 0.000106384 0.000086858 -0.000022524 21 1 0.000050244 0.000005706 -0.000065440 22 1 0.000029985 0.000095028 -0.000043400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405926 RMS 0.000953942 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 = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.005703898 at pt 36 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 = 0.17591 NET REACTION COORDINATE UP TO THIS POINT = 5.45324 # 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 0.641102 0.792693 -1.061369 2 6 0 1.199968 2.043735 -0.388782 3 6 0 0.060766 2.321549 0.263424 4 6 0 -0.731880 1.174802 -0.370886 5 6 0 1.198943 -0.526634 -0.600014 6 1 0 0.611572 0.822973 -2.168889 7 1 0 2.179347 2.453253 -0.462371 8 1 0 -0.279864 3.034046 0.978803 9 8 0 1.008815 -1.598576 -1.129601 10 8 0 1.929287 -0.383048 0.547105 11 6 0 2.201100 -1.604646 1.293408 12 1 0 3.012122 -1.303289 1.964545 13 1 0 1.291770 -1.863466 1.847696 14 1 0 2.501090 -2.414982 0.620599 15 1 0 -1.469563 1.534822 -1.123550 16 6 0 -1.453438 0.267171 0.597523 17 8 0 -2.189669 -0.803099 0.129686 18 8 0 -1.554397 0.444887 1.786994 19 6 0 -2.154500 -1.204350 -1.256659 20 1 0 -2.534913 -0.407355 -1.897612 21 1 0 -1.139961 -1.520847 -1.535606 22 1 0 -2.835481 -2.067987 -1.259754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526372 0.000000 3 C 2.104582 1.341765 0.000000 4 C 1.583620 2.118349 1.531556 0.000000 5 C 1.504879 2.579034 3.186395 2.583692 0.000000 6 H 1.108327 2.237241 2.909512 2.271885 2.151235 7 H 2.341464 1.064097 2.243325 3.180888 3.140041 8 H 3.167672 2.245196 1.065574 2.341531 4.166290 9 O 2.420338 3.721798 4.266930 3.361145 1.210649 10 O 2.372547 2.701308 3.299498 3.217361 1.367443 11 C 3.704835 4.140375 4.588780 4.370077 2.398223 12 H 4.378474 4.474888 4.974311 5.060902 3.235394 13 H 3.992645 4.502941 4.641082 4.271807 2.790524 14 H 4.071579 4.753097 5.340176 4.931703 2.598335 15 H 2.238198 2.815187 2.210101 1.113685 3.412421 16 C 2.723085 3.342086 2.573889 1.510713 3.016512 17 O 3.460987 4.456783 3.853021 2.507551 3.477297 18 O 3.613081 3.857051 2.907212 2.421932 3.771278 19 C 3.441178 4.749286 4.432834 2.910121 3.483685 20 H 3.496640 4.715268 4.342182 2.843421 3.954703 21 H 2.957964 4.415509 4.409338 2.964731 2.708185 22 H 4.506604 5.826637 5.475066 3.966221 4.368937 6 7 8 9 10 6 H 0.000000 7 H 2.833360 0.000000 8 H 3.948603 2.908955 0.000000 9 O 2.664924 4.269971 5.250452 0.000000 10 O 3.250767 3.020955 4.091851 2.266301 0.000000 11 C 4.517459 4.421512 5.269879 2.700473 1.457104 12 H 5.231530 4.549180 5.533655 3.697861 2.007115 13 H 4.879814 4.975767 5.216381 3.002420 2.071136 14 H 4.672888 4.997605 6.128126 2.440616 2.112136 15 H 2.435280 3.820369 2.843052 3.995069 4.245174 16 C 3.496601 4.370292 3.029563 3.539302 3.445019 17 O 3.971714 5.481118 4.369444 3.528299 4.161308 18 O 4.525857 4.799376 2.996890 4.387747 3.789308 19 C 3.548712 5.726358 5.145440 3.190317 4.539319 20 H 3.389347 5.698003 5.020185 3.816655 5.089825 21 H 2.993729 5.288015 5.273431 2.188177 3.879762 22 H 4.589810 6.798965 6.129687 3.875036 5.367195 11 12 13 14 15 11 C 0.000000 12 H 1.094988 0.000000 13 H 1.095950 1.813027 0.000000 14 H 1.095131 1.817472 1.808976 0.000000 15 H 5.401085 6.138136 5.291656 5.865927 0.000000 16 C 4.164565 4.927101 3.693063 4.778365 2.137590 17 O 4.612547 5.538550 4.024470 4.984214 2.748641 18 O 4.306735 4.892928 3.665084 5.097676 3.109087 19 C 5.063036 6.089329 4.684894 5.163744 2.826644 20 H 5.834890 6.818252 5.548972 5.977733 2.346528 21 H 4.378702 5.434904 4.180602 4.325038 3.100894 22 H 5.665728 6.721260 5.170326 5.668785 3.855453 16 17 18 19 20 16 C 0.000000 17 O 1.380719 0.000000 18 O 1.206904 2.169726 0.000000 19 C 2.468775 1.443673 3.513393 0.000000 20 H 2.801834 2.094217 3.906924 1.091208 0.000000 21 H 2.800984 2.095292 3.882723 1.098759 1.821210 22 H 3.288234 1.986846 4.151913 1.099825 1.804135 21 22 21 H 0.000000 22 H 1.802844 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1321564 0.8687701 0.7187795 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.0247378646 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000278 0.000090 -0.000092 Rot= 1.000000 -0.000008 0.000009 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.196079744189 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.51D-04 Max=3.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.72D-05 Max=7.97D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.59D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.95D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.75D-07 Max=3.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.16D-07 Max=7.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=1.83D-08 NDo= 69 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 -0.001221499 -0.000643661 0.001167666 2 6 -0.000416531 -0.001325750 0.001940728 3 6 -0.001366629 0.001820946 -0.001490206 4 6 -0.001484181 0.001533809 -0.000847564 5 6 -0.001433068 -0.001088556 0.000538508 6 1 -0.000003285 -0.000008753 0.000097234 7 1 0.000027117 -0.000329418 0.000363256 8 1 -0.000153315 0.000302776 -0.000339248 9 8 0.000462700 -0.001250159 -0.000369359 10 8 -0.001895315 -0.000852952 0.000620114 11 6 0.001894888 -0.000288314 -0.000333904 12 1 0.000187972 0.000083684 -0.000128583 13 1 0.000282107 -0.000165106 0.000069537 14 1 0.000196101 0.000039260 -0.000080183 15 1 -0.000102352 0.000045983 -0.000113499 16 6 0.000007341 0.001102171 -0.000225397 17 8 0.001899992 0.000165744 -0.000306258 18 8 0.002140985 -0.000073665 -0.000002582 19 6 0.000806185 0.000730387 -0.000440274 20 1 0.000099072 0.000091973 -0.000013991 21 1 0.000045392 0.000014198 -0.000058253 22 1 0.000026323 0.000095401 -0.000047742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140985 RMS 0.000846561 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 = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.006306122 at pt 36 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 = 0.17590 NET REACTION COORDINATE UP TO THIS POINT = 5.62914 # 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 0.636813 0.790302 -1.057077 2 6 0 1.198555 2.038888 -0.381797 3 6 0 0.055213 2.328260 0.257888 4 6 0 -0.737308 1.180215 -0.374167 5 6 0 1.193661 -0.530565 -0.597894 6 1 0 0.611812 0.822633 -2.164838 7 1 0 2.182122 2.439854 -0.446531 8 1 0 -0.287573 3.048220 0.964625 9 8 0 1.009901 -1.602025 -1.130597 10 8 0 1.923690 -0.385465 0.549092 11 6 0 2.208468 -1.605899 1.292001 12 1 0 3.021257 -1.299629 1.958823 13 1 0 1.304175 -1.871630 1.851259 14 1 0 2.510216 -2.413350 0.616545 15 1 0 -1.474081 1.536447 -1.128883 16 6 0 -1.453293 0.271167 0.596621 17 8 0 -2.184387 -0.802683 0.128895 18 8 0 -1.548407 0.444817 1.787031 19 6 0 -2.151496 -1.201432 -1.258301 20 1 0 -2.530474 -0.402906 -1.898127 21 1 0 -1.137903 -1.520046 -1.538226 22 1 0 -2.834405 -2.063565 -1.262054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526606 0.000000 3 C 2.105399 1.341702 0.000000 4 C 1.583227 2.117769 1.531532 0.000000 5 C 1.505197 2.578529 3.193949 2.589491 0.000000 6 H 1.108515 2.236689 2.906254 2.270351 2.150583 7 H 2.341318 1.064128 2.243301 3.180409 3.134224 8 H 3.168590 2.245034 1.065515 2.341809 4.176509 9 O 2.422360 3.721900 4.276267 3.371318 1.210606 10 O 2.370287 2.696269 3.307614 3.222526 1.367323 11 C 3.705407 4.135940 4.602554 4.383622 2.399558 12 H 4.375962 4.466145 4.985196 5.071418 3.235486 13 H 3.998709 4.504426 4.662383 4.293475 2.794462 14 H 4.071122 4.747586 5.351499 4.943848 2.598664 15 H 2.240036 2.820207 2.211073 1.113253 3.416334 16 C 2.715282 3.333832 2.573317 1.510440 3.012641 17 O 3.450115 4.447429 3.851655 2.505791 3.466046 18 O 3.603262 3.845866 2.908133 2.422699 3.762736 19 C 3.432515 4.742444 4.430251 2.907553 3.475094 20 H 3.487522 4.708213 4.335141 2.836224 3.946655 21 H 2.952766 4.411619 4.411237 2.967645 2.701757 22 H 4.498436 5.819772 5.472499 3.963365 4.360793 6 7 8 9 10 6 H 0.000000 7 H 2.834406 0.000000 8 H 3.944067 2.908756 0.000000 9 O 2.665914 4.263665 5.262906 0.000000 10 O 3.247452 3.006739 4.105185 2.266359 0.000000 11 C 4.516283 4.403556 5.291334 2.702880 1.456870 12 H 5.226280 4.524778 5.553430 3.698853 2.006911 13 H 4.885433 4.963822 5.246400 3.008447 2.070779 14 H 4.670291 4.979093 6.146343 2.441659 2.112080 15 H 2.435915 3.827476 2.841836 4.002522 4.249023 16 C 3.492052 4.359772 3.034198 3.543933 3.440558 17 O 3.965046 5.469146 4.373305 3.525443 4.150534 18 O 4.519576 4.783913 3.007285 4.387147 3.778534 19 C 3.543236 5.718233 5.145401 3.189235 4.532065 20 H 3.383348 5.691834 5.013604 3.815920 5.082200 21 H 2.990366 5.281588 5.277914 2.187681 3.875245 22 H 4.584929 6.790538 6.129829 3.874144 5.360573 11 12 13 14 15 11 C 0.000000 12 H 1.095025 0.000000 13 H 1.095960 1.813044 0.000000 14 H 1.095113 1.817484 1.809010 0.000000 15 H 5.412595 6.146977 5.311774 5.875546 0.000000 16 C 4.173179 4.934025 3.710704 4.787111 2.139796 17 O 4.614666 5.540246 4.034755 4.987118 2.749194 18 O 4.308666 4.894328 3.675225 5.100155 3.114440 19 C 5.067240 6.092365 4.696828 5.168690 2.823406 20 H 5.837951 6.819230 5.560537 5.981138 2.338545 21 H 4.383578 5.438433 4.192370 4.330105 3.102052 22 H 5.671263 6.726547 5.182413 5.675955 3.850754 16 17 18 19 20 16 C 0.000000 17 O 1.380731 0.000000 18 O 1.206764 2.170286 0.000000 19 C 2.469164 1.443744 3.513958 0.000000 20 H 2.799724 2.094854 3.906850 1.091167 0.000000 21 H 2.804547 2.095002 3.884139 1.098746 1.821204 22 H 3.288330 1.986728 4.152432 1.099842 1.804093 21 22 21 H 0.000000 22 H 1.802721 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1322826 0.8698352 0.7189953 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.0770689136 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000302 0.000091 -0.000117 Rot= 1.000000 -0.000014 0.000006 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.196424044602 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.52D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.75D-05 Max=8.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.60D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.76D-07 Max=3.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.16D-07 Max=7.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=1.82D-08 NDo= 69 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 -0.000955692 -0.000536723 0.001004764 2 6 -0.000436895 -0.001061876 0.001686060 3 6 -0.001254722 0.001548234 -0.001383405 4 6 -0.001242001 0.001220537 -0.000801137 5 6 -0.001236733 -0.000939491 0.000514772 6 1 0.000012694 -0.000007386 0.000085021 7 1 0.000007346 -0.000268858 0.000318858 8 1 -0.000143592 0.000254223 -0.000307774 9 8 0.000284432 -0.001033432 -0.000279494 10 8 -0.001849271 -0.000814702 0.000732024 11 6 0.001800333 -0.000325442 -0.000367253 12 1 0.000177514 0.000070528 -0.000128038 13 1 0.000276176 -0.000165326 0.000058279 14 1 0.000183253 0.000041076 -0.000088120 15 1 -0.000084490 0.000020691 -0.000107058 16 6 0.000049135 0.000918267 -0.000185703 17 8 0.001662673 0.000123313 -0.000228709 18 8 0.001894458 0.000015966 -0.000025901 19 6 0.000705355 0.000732989 -0.000388014 20 1 0.000089757 0.000093706 -0.000006831 21 1 0.000038970 0.000019951 -0.000052505 22 1 0.000021299 0.000093754 -0.000049834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894458 RMS 0.000749151 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 = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.006965482 at pt 36 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 = 0.17590 NET REACTION COORDINATE UP TO THIS POINT = 5.80504 # 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 0.633067 0.788057 -1.052907 2 6 0 1.196894 2.034537 -0.375008 3 6 0 0.049450 2.334702 0.252121 4 6 0 -0.742422 1.185040 -0.377649 5 6 0 1.188535 -0.534369 -0.595594 6 1 0 0.612822 0.822295 -2.160894 7 1 0 2.184176 2.427690 -0.430936 8 1 0 -0.295742 3.061794 0.950250 9 8 0 1.010604 -1.605225 -1.131417 10 8 0 1.917583 -0.388053 0.551663 11 6 0 2.216356 -1.607486 1.290266 12 1 0 3.031065 -1.296217 1.952477 13 1 0 1.317631 -1.880896 1.854786 14 1 0 2.519867 -2.411513 0.611545 15 1 0 -1.478308 1.537105 -1.134566 16 6 0 -1.452972 0.274906 0.595762 17 8 0 -2.179186 -0.802352 0.128237 18 8 0 -1.542438 0.445018 1.786981 19 6 0 -2.148576 -1.198178 -1.259936 20 1 0 -2.526008 -0.397859 -1.898374 21 1 0 -1.135949 -1.518903 -1.540913 22 1 0 -2.833491 -2.058722 -1.264707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526815 0.000000 3 C 2.106138 1.341647 0.000000 4 C 1.582889 2.117215 1.531467 0.000000 5 C 1.505486 2.578372 3.201203 2.594699 0.000000 6 H 1.108700 2.236081 2.902998 2.268972 2.149918 7 H 2.341193 1.064153 2.243272 3.179936 3.129250 8 H 3.169417 2.244889 1.065460 2.342016 4.186298 9 O 2.424148 3.722194 4.284975 3.380361 1.210578 10 O 2.368092 2.692035 3.315575 3.227052 1.367156 11 C 3.706196 4.132405 4.616716 4.397102 2.400929 12 H 4.373434 4.458171 4.996480 5.081862 3.235428 13 H 4.005823 4.507458 4.684878 4.315964 2.798958 14 H 4.070339 4.742457 5.362713 4.955424 2.598711 15 H 2.241795 2.825080 2.212037 1.112835 3.419583 16 C 2.707950 3.325731 2.572571 1.510217 3.008623 17 O 3.439952 4.438369 3.850100 2.503985 3.455039 18 O 3.593809 3.834672 2.908747 2.423485 3.754208 19 C 3.424256 4.735581 4.427062 2.904382 3.466743 20 H 3.478644 4.700765 4.327181 2.828313 3.938744 21 H 2.947818 4.407769 4.412529 2.969740 2.695582 22 H 4.490660 5.812946 5.469396 3.959979 4.352937 6 7 8 9 10 6 H 0.000000 7 H 2.835348 0.000000 8 H 3.939550 2.908566 0.000000 9 O 2.666629 4.258210 5.274556 0.000000 10 O 3.244273 2.994158 4.118145 2.266467 0.000000 11 C 4.515048 4.387051 5.313042 2.705253 1.456645 12 H 5.220710 4.501707 5.573541 3.699750 2.006710 13 H 4.891798 4.953720 5.277437 3.014576 2.070424 14 H 4.666985 4.961586 6.164370 2.442518 2.112042 15 H 2.436622 3.834322 2.840703 4.008607 4.252255 16 C 3.488021 4.349418 3.038353 3.547851 3.435418 17 O 3.959155 5.457543 4.376607 3.522228 4.139378 18 O 4.513668 4.768417 3.016933 4.386179 3.767196 19 C 3.538271 5.710246 5.144442 3.187887 4.524582 20 H 3.377861 5.685326 5.005791 3.814915 5.074275 21 H 2.987271 5.275497 5.281536 2.186967 3.870626 22 H 4.580446 6.782334 6.129102 3.873046 5.353787 11 12 13 14 15 11 C 0.000000 12 H 1.095063 0.000000 13 H 1.095966 1.813077 0.000000 14 H 1.095098 1.817500 1.809025 0.000000 15 H 5.423910 6.155647 5.332564 5.884377 0.000000 16 C 4.182068 4.941223 3.729459 4.795888 2.141921 17 O 4.617287 5.542424 4.046228 4.990399 2.749356 18 O 4.311383 4.896551 3.687068 5.103306 3.119648 19 C 5.071853 6.095727 4.709798 5.173875 2.818998 20 H 5.841287 6.820349 5.573075 5.984592 2.329198 21 H 4.388777 5.442184 4.204981 4.335299 3.101856 22 H 5.677363 6.732362 5.195640 5.683592 3.844923 16 17 18 19 20 16 C 0.000000 17 O 1.380743 0.000000 18 O 1.206625 2.170901 0.000000 19 C 2.469303 1.443828 3.514428 0.000000 20 H 2.797273 2.095484 3.906366 1.091132 0.000000 21 H 2.807781 2.094720 3.885498 1.098739 1.821204 22 H 3.288312 1.986674 4.153111 1.099848 1.804036 21 22 21 H 0.000000 22 H 1.802594 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1325060 0.8708581 0.7192156 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1330314954 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000321 0.000089 -0.000144 Rot= 1.000000 -0.000021 0.000001 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.196728558980 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.53D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.78D-05 Max=8.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.61D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.77D-07 Max=3.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.16D-07 Max=7.16D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.72D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.81D-08 NDo= 69 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 -0.000730765 -0.000440247 0.000861401 2 6 -0.000444717 -0.000823860 0.001443829 3 6 -0.001141468 0.001307996 -0.001268640 4 6 -0.001028050 0.000955501 -0.000747687 5 6 -0.001054248 -0.000797515 0.000496689 6 1 0.000024482 -0.000006881 0.000074263 7 1 -0.000007805 -0.000214412 0.000275703 8 1 -0.000132956 0.000211046 -0.000276309 9 8 0.000148168 -0.000838390 -0.000189433 10 8 -0.001762615 -0.000777750 0.000818926 11 6 0.001693475 -0.000360350 -0.000398403 12 1 0.000165380 0.000056862 -0.000125853 13 1 0.000267979 -0.000163153 0.000045344 14 1 0.000169006 0.000042296 -0.000094263 15 1 -0.000068491 0.000001385 -0.000099390 16 6 0.000078963 0.000755097 -0.000158475 17 8 0.001440578 0.000082214 -0.000166798 18 8 0.001663067 0.000093088 -0.000051854 19 6 0.000594502 0.000711495 -0.000340725 20 1 0.000078705 0.000092161 -0.000000946 21 1 0.000031397 0.000023306 -0.000047834 22 1 0.000015411 0.000090112 -0.000049545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762615 RMS 0.000661013 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 74 Maximum DWI gradient std dev = 0.007709005 at pt 36 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 = 0.17589 NET REACTION COORDINATE UP TO THIS POINT = 5.98093 # 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 0.629868 0.785977 -1.048856 2 6 0 1.194997 2.030745 -0.368486 3 6 0 0.043509 2.340870 0.246162 4 6 0 -0.747203 1.189287 -0.381310 5 6 0 1.183609 -0.537996 -0.593073 6 1 0 0.614568 0.821919 -2.157052 7 1 0 2.185515 2.416885 -0.415766 8 1 0 -0.304324 3.074719 0.935781 9 8 0 1.010958 -1.608144 -1.132005 10 8 0 1.911051 -0.390826 0.554846 11 6 0 2.224745 -1.609463 1.288151 12 1 0 3.041499 -1.293189 1.945514 13 1 0 1.332101 -1.891312 1.858147 14 1 0 2.529994 -2.409489 0.605509 15 1 0 -1.482217 1.536857 -1.140560 16 6 0 -1.452492 0.278373 0.594915 17 8 0 -2.174103 -0.802124 0.127702 18 8 0 -1.536524 0.445507 1.786813 19 6 0 -2.145844 -1.194653 -1.261560 20 1 0 -2.521665 -0.392306 -1.898353 21 1 0 -1.134208 -1.517472 -1.543703 22 1 0 -2.832833 -2.053530 -1.267633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526997 0.000000 3 C 2.106794 1.341601 0.000000 4 C 1.582593 2.116685 1.531370 0.000000 5 C 1.505747 2.578565 3.208117 2.599305 0.000000 6 H 1.108885 2.235425 2.899786 2.267739 2.149235 7 H 2.341089 1.064173 2.243237 3.179468 3.125152 8 H 3.170148 2.244762 1.065409 2.342162 4.195599 9 O 2.425688 3.722680 4.293020 3.388258 1.210567 10 O 2.366042 2.688732 3.323426 3.231015 1.366948 11 C 3.707204 4.129883 4.631270 4.410507 2.402292 12 H 4.370943 4.451146 5.008206 5.092255 3.235196 13 H 4.013935 4.512119 4.708538 4.339212 2.803924 14 H 4.069202 4.737780 5.373793 4.966389 2.598429 15 H 2.243465 2.829752 2.212980 1.112435 3.422191 16 C 2.701087 3.317852 2.571681 1.510037 3.004464 17 O 3.430541 4.429693 3.848409 2.502170 3.444344 18 O 3.584716 3.823545 2.909040 2.424251 3.745698 19 C 3.416536 4.728847 4.423395 2.900725 3.458805 20 H 3.470181 4.693106 4.318486 2.819853 3.931162 21 H 2.943249 4.404108 4.413325 2.971106 2.689860 22 H 4.483410 5.806305 5.465865 3.956170 4.345536 6 7 8 9 10 6 H 0.000000 7 H 2.836171 0.000000 8 H 3.935110 2.908388 0.000000 9 O 2.667031 4.253639 5.285349 0.000000 10 O 3.241298 2.983397 4.130738 2.266605 0.000000 11 C 4.513725 4.372225 5.334970 2.707477 1.456439 12 H 5.214857 4.480291 5.593989 3.700462 2.006522 13 H 4.898806 4.945660 5.309435 3.020649 2.070081 14 H 4.662896 4.945256 6.182149 2.443068 2.112027 15 H 2.437397 3.840837 2.839656 4.013356 4.254954 16 C 3.484466 4.339332 3.042043 3.551026 3.429701 17 O 3.954024 5.446434 4.379381 3.518684 4.127965 18 O 4.508099 4.753026 3.025776 4.384819 3.755392 19 C 3.533885 5.702564 5.142668 3.186402 4.517064 20 H 3.373014 5.678658 4.996917 3.813787 5.066276 21 H 2.984487 5.269911 5.284388 2.186196 3.866114 22 H 4.576445 6.774518 6.127587 3.871885 5.347004 11 12 13 14 15 11 C 0.000000 12 H 1.095100 0.000000 13 H 1.095969 1.813126 0.000000 14 H 1.095089 1.817519 1.809021 0.000000 15 H 5.435028 6.164173 5.353968 5.892389 0.000000 16 C 4.191249 4.948725 3.749299 4.804676 2.143954 17 O 4.620421 5.545096 4.058846 4.994041 2.749187 18 O 4.314940 4.899647 3.700651 5.107157 3.124661 19 C 5.076922 6.099472 4.723770 5.179309 2.813572 20 H 5.844970 6.821707 5.586574 5.988122 2.318701 21 H 4.394362 5.446234 4.218414 4.340643 3.100413 22 H 5.684041 6.738710 5.209941 5.691686 3.838123 16 17 18 19 20 16 C 0.000000 17 O 1.380755 0.000000 18 O 1.206489 2.171575 0.000000 19 C 2.469219 1.443928 3.514822 0.000000 20 H 2.794517 2.096103 3.905493 1.091103 0.000000 21 H 2.810703 2.094444 3.886834 1.098738 1.821211 22 H 3.288191 1.986681 4.153943 1.099846 1.803967 21 22 21 H 0.000000 22 H 1.802471 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1328198 0.8718202 0.7194153 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1903697441 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000337 0.000084 -0.000174 Rot= 1.000000 -0.000028 -0.000004 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.196996997660 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.55D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=8.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.61D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.97D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.78D-07 Max=3.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.17D-07 Max=7.20D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.72D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=1.81D-08 NDo= 69 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 -0.000543754 -0.000354490 0.000736611 2 6 -0.000440289 -0.000614438 0.001217889 3 6 -0.001028011 0.001099200 -0.001149944 4 6 -0.000841792 0.000736644 -0.000689206 5 6 -0.000886091 -0.000664595 0.000481854 6 1 0.000032569 -0.000006971 0.000064860 7 1 -0.000018644 -0.000166552 0.000234746 8 1 -0.000121590 0.000173299 -0.000245519 9 8 0.000050513 -0.000664949 -0.000102946 10 8 -0.001639871 -0.000741173 0.000878811 11 6 0.001575787 -0.000390695 -0.000425538 12 1 0.000151872 0.000043235 -0.000121961 13 1 0.000257504 -0.000158564 0.000031185 14 1 0.000153650 0.000043058 -0.000098251 15 1 -0.000054285 -0.000012531 -0.000090967 16 6 0.000096441 0.000614346 -0.000141103 17 8 0.001234457 0.000045705 -0.000118804 18 8 0.001444488 0.000153684 -0.000077975 19 6 0.000478371 0.000668986 -0.000296607 20 1 0.000066264 0.000087573 0.000003718 21 1 0.000023186 0.000024713 -0.000043907 22 1 0.000009225 0.000084511 -0.000046946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639871 RMS 0.000581253 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 = 0.000000009 at pt 11 Maximum DWI gradient std dev = 0.008585397 at pt 36 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 = 0.17589 NET REACTION COORDINATE UP TO THIS POINT = 6.15682 # 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 0.627213 0.784079 -1.044911 2 6 0 1.192882 2.027560 -0.362294 3 6 0 0.037427 2.346775 0.240052 4 6 0 -0.751643 1.192983 -0.385127 5 6 0 1.178927 -0.541402 -0.590292 6 1 0 0.617004 0.821466 -2.153303 7 1 0 2.186165 2.407526 -0.401180 8 1 0 -0.313263 3.086975 0.921313 9 8 0 1.011014 -1.610753 -1.132310 10 8 0 1.904207 -0.393794 0.558654 11 6 0 2.233606 -1.611881 1.285606 12 1 0 3.052498 -1.290684 1.937960 13 1 0 1.347520 -1.902903 1.861191 14 1 0 2.540544 -2.407301 0.598360 15 1 0 -1.485782 1.535788 -1.146828 16 6 0 -1.451883 0.281571 0.594044 17 8 0 -2.169174 -0.802007 0.127278 18 8 0 -1.530712 0.446287 1.786500 19 6 0 -2.143408 -1.190937 -1.263161 20 1 0 -2.517624 -0.386379 -1.898066 21 1 0 -1.132793 -1.515805 -1.546629 22 1 0 -2.832515 -2.048090 -1.270720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527152 0.000000 3 C 2.107368 1.341565 0.000000 4 C 1.582328 2.116181 1.531248 0.000000 5 C 1.505977 2.579098 3.214664 2.603322 0.000000 6 H 1.109069 2.234728 2.896657 2.266641 2.148528 7 H 2.341005 1.064188 2.243199 3.179008 3.121934 8 H 3.170783 2.244656 1.065362 2.342257 4.204367 9 O 2.426965 3.723348 4.300381 3.395022 1.210574 10 O 2.364217 2.686463 3.331230 3.234521 1.366710 11 C 3.708428 4.128464 4.646218 4.423836 2.403594 12 H 4.368543 4.445231 5.020423 5.102629 3.234771 13 H 4.022953 4.518445 4.733307 4.363134 2.809249 14 H 4.067688 4.733608 5.384721 4.976725 2.597782 15 H 2.245039 2.834180 2.213889 1.112054 3.424197 16 C 2.694685 3.310264 2.570685 1.509895 3.000183 17 O 3.421911 4.421488 3.846640 2.500387 3.434036 18 O 3.575980 3.812573 2.909023 2.424967 3.737220 19 C 3.409496 4.722406 4.419401 2.896727 3.451458 20 H 3.462346 4.685462 4.309289 2.811059 3.924129 21 H 2.939185 4.400779 4.413748 2.971850 2.684789 22 H 4.476816 5.799999 5.462036 3.952069 4.338750 6 7 8 9 10 6 H 0.000000 7 H 2.836863 0.000000 8 H 3.930800 2.908226 0.000000 9 O 2.667088 4.249953 5.295254 0.000000 10 O 3.238589 2.974589 4.143000 2.266747 0.000000 11 C 4.512281 4.359259 5.357098 2.709437 1.456262 12 H 5.208766 4.460814 5.614785 3.700899 2.006357 13 H 4.906323 4.939782 5.342327 3.026489 2.069762 14 H 4.657960 4.930236 6.199644 2.443189 2.112040 15 H 2.438227 3.846962 2.838695 4.016830 4.257228 16 C 3.481335 4.329613 3.045299 3.553456 3.423553 17 O 3.949620 5.435931 4.381675 3.514858 4.116450 18 O 4.502831 4.737888 3.033803 4.383062 3.743263 19 C 3.530155 5.695363 5.140223 3.184925 4.509727 20 H 3.368965 5.672055 4.987213 3.812710 5.058470 21 H 2.982060 5.264985 5.286582 2.185540 3.861929 22 H 4.573017 6.767257 6.125400 3.870805 5.340397 11 12 13 14 15 11 C 0.000000 12 H 1.095133 0.000000 13 H 1.095965 1.813190 0.000000 14 H 1.095085 1.817541 1.808996 0.000000 15 H 5.445953 6.172588 5.375907 5.899571 0.000000 16 C 4.200743 4.956565 3.770178 4.813473 2.145891 17 O 4.624077 5.548264 4.072538 4.998033 2.748756 18 O 4.319380 4.903654 3.715978 5.111729 3.129448 19 C 5.082485 6.103652 4.738676 5.184999 2.807319 20 H 5.849086 6.823424 5.600999 5.991772 2.307332 21 H 4.400390 5.450660 4.232616 4.346165 3.097848 22 H 5.691279 6.745566 5.225192 5.700198 3.830564 16 17 18 19 20 16 C 0.000000 17 O 1.380767 0.000000 18 O 1.206356 2.172300 0.000000 19 C 2.468947 1.444040 3.515158 0.000000 20 H 2.791519 2.096707 3.904274 1.091080 0.000000 21 H 2.813336 2.094172 3.888173 1.098742 1.821226 22 H 3.287980 1.986742 4.154901 1.099834 1.803885 21 22 21 H 0.000000 22 H 1.802361 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1332159 0.8726997 0.7195653 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.2464087819 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000347 0.000075 -0.000204 Rot= 1.000000 -0.000035 -0.000011 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.197232726335 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.56D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.84D-05 Max=8.19D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.62D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.80D-07 Max=3.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.17D-07 Max=7.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.72D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=1.80D-08 NDo= 69 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 -0.000391248 -0.000279600 0.000629276 2 6 -0.000424773 -0.000435278 0.001011848 3 6 -0.000915672 0.000919988 -0.001030866 4 6 -0.000681742 0.000560025 -0.000627212 5 6 -0.000732598 -0.000542624 0.000467724 6 1 0.000037473 -0.000007384 0.000056717 7 1 -0.000025677 -0.000125533 0.000196833 8 1 -0.000109731 0.000140851 -0.000216067 9 8 -0.000013439 -0.000512933 -0.000024008 10 8 -0.001486731 -0.000703986 0.000910224 11 6 0.001449129 -0.000414086 -0.000446712 12 1 0.000137336 0.000030218 -0.000116329 13 1 0.000244775 -0.000151585 0.000016359 14 1 0.000137541 0.000043495 -0.000099756 15 1 -0.000041805 -0.000021821 -0.000082141 16 6 0.000102425 0.000495852 -0.000130728 17 8 0.001043942 0.000016406 -0.000082954 18 8 0.001237353 0.000196597 -0.000102053 19 6 0.000362313 0.000609330 -0.000254614 20 1 0.000052870 0.000080331 0.000007192 21 1 0.000014919 0.000024705 -0.000040420 22 1 0.000003342 0.000077032 -0.000042314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486731 RMS 0.000508884 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 = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.009666289 at pt 36 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 = 0.17589 NET REACTION COORDINATE UP TO THIS POINT = 6.33270 # 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 0.625086 0.782372 -1.041053 2 6 0 1.190579 2.025013 -0.356477 3 6 0 0.031243 2.352437 0.233825 4 6 0 -0.755742 1.196169 -0.389072 5 6 0 1.174534 -0.544548 -0.587217 6 1 0 0.620074 0.820904 -2.149625 7 1 0 2.186176 2.399653 -0.387298 8 1 0 -0.322499 3.098573 0.906915 9 8 0 1.010835 -1.613026 -1.132289 10 8 0 1.897192 -0.396968 0.563078 11 6 0 2.242902 -1.614786 1.282589 12 1 0 3.063980 -1.288834 1.929865 13 1 0 1.363794 -1.915674 1.863756 14 1 0 2.551463 -2.404976 0.590051 15 1 0 -1.488978 1.533995 -1.153338 16 6 0 -1.451185 0.284515 0.593118 17 8 0 -2.164444 -0.801993 0.126948 18 8 0 -1.525065 0.447349 1.786019 19 6 0 -2.141374 -1.187128 -1.264722 20 1 0 -2.514088 -0.380244 -1.897528 21 1 0 -1.131806 -1.513945 -1.549715 22 1 0 -2.832589 -2.042542 -1.273830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527280 0.000000 3 C 2.107859 1.341538 0.000000 4 C 1.582085 2.115705 1.531111 0.000000 5 C 1.506179 2.579950 3.220830 2.606783 0.000000 6 H 1.109254 2.233996 2.893640 2.265666 2.147791 7 H 2.340939 1.064199 2.243159 3.178562 3.119569 8 H 3.171322 2.244570 1.065318 2.342312 4.212584 9 O 2.427973 3.724180 4.307059 3.400697 1.210597 10 O 2.362695 2.685307 3.339071 3.237704 1.366452 11 C 3.709852 4.128203 4.661566 4.437091 2.404785 12 H 4.366285 4.440560 5.033180 5.113021 3.234141 13 H 4.032748 4.526417 4.759111 4.387623 2.814795 14 H 4.065785 4.729981 5.395496 4.986434 2.596745 15 H 2.246512 2.838329 2.214755 1.111695 3.425657 16 C 2.688731 3.303026 2.569627 1.509785 2.995819 17 O 3.414076 4.413824 3.844852 2.498674 3.424190 18 O 3.567593 3.801846 2.908738 2.425615 3.728798 19 C 3.403272 4.716425 4.415249 2.892550 3.444875 20 H 3.455378 4.678104 4.299874 2.802195 3.917887 21 H 2.935725 4.397899 4.413911 2.972076 2.680548 22 H 4.471000 5.794172 5.458058 3.947828 4.332719 6 7 8 9 10 6 H 0.000000 7 H 2.837415 0.000000 8 H 3.926660 2.908079 0.000000 9 O 2.666773 4.247120 5.304271 0.000000 10 O 3.236201 2.967797 4.155004 2.266868 0.000000 11 C 4.510682 4.348271 5.379421 2.711019 1.456122 12 H 5.202491 4.443503 5.635957 3.700985 2.006222 13 H 4.914184 4.936153 5.376040 3.031907 2.069479 14 H 4.652138 4.916615 6.216841 2.442780 2.112083 15 H 2.439096 3.852654 2.837820 4.019110 4.259207 16 C 3.478572 4.320350 3.048168 3.555169 3.417155 17 O 3.945899 5.426130 4.383552 3.510818 4.105014 18 O 4.497828 4.723146 3.041049 4.380919 3.730991 19 C 3.527157 5.688810 5.137271 3.183606 4.502801 20 H 3.365899 5.665783 4.976960 3.811879 5.051163 21 H 2.980016 5.260843 5.288226 2.185171 3.858285 22 H 4.570254 6.760698 6.122685 3.869939 5.334132 11 12 13 14 15 11 C 0.000000 12 H 1.095162 0.000000 13 H 1.095956 1.813266 0.000000 14 H 1.095088 1.817566 1.808949 0.000000 15 H 5.456692 6.180933 5.398276 5.905934 0.000000 16 C 4.210581 4.964780 3.792026 4.822298 2.147728 17 O 4.628265 5.551931 4.087206 5.002379 2.748131 18 O 4.324744 4.908600 3.733018 5.117047 3.133994 19 C 5.088572 6.108309 4.754404 5.190959 2.800452 20 H 5.853733 6.825636 5.616295 5.995614 2.295425 21 H 4.406900 5.455527 4.247492 4.351897 3.094289 22 H 5.699023 6.752871 5.241200 5.709065 3.822489 16 17 18 19 20 16 C 0.000000 17 O 1.380780 0.000000 18 O 1.206228 2.173057 0.000000 19 C 2.468534 1.444163 3.515447 0.000000 20 H 2.788365 2.097290 3.902767 1.091064 0.000000 21 H 2.815705 2.093899 3.889530 1.098753 1.821251 22 H 3.287699 1.986846 4.155941 1.099816 1.803795 21 22 21 H 0.000000 22 H 1.802274 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1336853 0.8734722 0.7196333 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.2981705939 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000352 0.000062 -0.000236 Rot= 1.000000 -0.000041 -0.000018 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.197438733819 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.57D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.87D-05 Max=8.24D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.62D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.83D-07 Max=3.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.18D-07 Max=7.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.73D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=1.80D-08 NDo= 69 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 -0.000269355 -0.000215472 0.000537937 2 6 -0.000400030 -0.000286791 0.000828683 3 6 -0.000805889 0.000767523 -0.000914187 4 6 -0.000545761 0.000420335 -0.000563093 5 6 -0.000593894 -0.000433261 0.000451767 6 1 0.000039727 -0.000007853 0.000049731 7 1 -0.000029550 -0.000091339 0.000162635 8 1 -0.000097644 0.000113345 -0.000188493 9 8 -0.000049716 -0.000382108 0.000043710 10 8 -0.001309744 -0.000665294 0.000912425 11 6 0.001315696 -0.000428361 -0.000459973 12 1 0.000122139 0.000018354 -0.000108971 13 1 0.000229863 -0.000142303 0.000001494 14 1 0.000121085 0.000043717 -0.000098514 15 1 -0.000030965 -0.000027341 -0.000073174 16 6 0.000098481 0.000398153 -0.000124581 17 8 0.000867918 -0.000003945 -0.000057268 18 8 0.001041167 0.000222923 -0.000122192 19 6 0.000251901 0.000537070 -0.000214252 20 1 0.000039036 0.000070973 0.000009520 21 1 0.000007194 0.000023844 -0.000037099 22 1 -0.000001659 0.000067831 -0.000036107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315696 RMS 0.000442914 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011041251 at pt 36 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 = 0.17589 NET REACTION COORDINATE UP TO THIS POINT = 6.50859 # 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 0.623470 0.780860 -1.037248 2 6 0 1.188118 2.023113 -0.351053 3 6 0 0.024989 2.357884 0.227509 4 6 0 -0.759505 1.198897 -0.393117 5 6 0 1.170473 -0.547403 -0.583822 6 1 0 0.623722 0.820208 -2.145992 7 1 0 2.185610 2.393258 -0.374192 8 1 0 -0.331977 3.109555 0.892629 9 8 0 1.010486 -1.614946 -1.131912 10 8 0 1.890166 -0.400356 0.568083 11 6 0 2.252594 -1.618210 1.279063 12 1 0 3.075852 -1.287752 1.921306 13 1 0 1.380808 -1.929605 1.865667 14 1 0 2.562709 -2.402539 0.580566 15 1 0 -1.491787 1.531573 -1.160062 16 6 0 -1.450449 0.287232 0.592106 17 8 0 -2.159965 -0.802064 0.126695 18 8 0 -1.519652 0.448678 1.785351 19 6 0 -2.139837 -1.183327 -1.266219 20 1 0 -2.511279 -0.374099 -1.896757 21 1 0 -1.131324 -1.511911 -1.552974 22 1 0 -2.833066 -2.037062 -1.276805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527378 0.000000 3 C 2.108268 1.341520 0.000000 4 C 1.581859 2.115263 1.530967 0.000000 5 C 1.506350 2.581094 3.226622 2.609741 0.000000 6 H 1.109442 2.233233 2.890750 2.264794 2.147015 7 H 2.340888 1.064206 2.243118 3.178138 3.118002 8 H 3.171770 2.244502 1.065279 2.342336 4.220262 9 O 2.428709 3.725153 4.313074 3.405348 1.210638 10 O 2.361542 2.685309 3.347053 3.240720 1.366187 11 C 3.711453 4.129118 4.677319 4.450283 2.405816 12 H 4.364216 4.437227 5.046521 5.123469 3.233303 13 H 4.043155 4.535963 4.785851 4.412547 2.820411 14 H 4.063496 4.726923 5.406135 4.995548 2.595313 15 H 2.247880 2.842182 2.215570 1.111357 3.426635 16 C 2.683208 3.296190 2.568550 1.509703 2.991430 17 O 3.407040 4.406760 3.843106 2.497066 3.414895 18 O 3.559549 3.791450 2.908239 2.426186 3.720475 19 C 3.397988 4.711058 4.411107 2.888358 3.439217 20 H 3.449541 4.671335 4.290559 2.793557 3.912689 21 H 2.932929 4.395545 4.413898 2.971867 2.677275 22 H 4.466062 5.788951 5.454080 3.943601 4.327544 6 7 8 9 10 6 H 0.000000 7 H 2.837826 0.000000 8 H 3.922714 2.907948 0.000000 9 O 2.666068 4.245086 5.312427 0.000000 10 O 3.234171 2.963013 4.166860 2.266947 0.000000 11 C 4.508893 4.339310 5.401953 2.712129 1.456027 12 H 5.196090 4.428507 5.657542 3.700666 2.006124 13 H 4.922201 4.934757 5.410505 3.036714 2.069245 14 H 4.645416 4.904430 6.233760 2.441778 2.112157 15 H 2.439975 3.857894 2.837028 4.020291 4.261038 16 C 3.476123 4.311613 3.050705 3.556223 3.410727 17 O 3.942815 5.417103 4.385084 3.506655 4.093868 18 O 4.493056 4.708926 3.047588 4.378421 3.718798 19 C 3.524970 5.683060 5.133987 3.182588 4.496513 20 H 3.364034 5.660145 4.966476 3.811498 5.044685 21 H 2.978362 5.257559 5.289412 2.185237 3.855366 22 H 4.568246 6.754966 6.119605 3.869376 5.328352 11 12 13 14 15 11 C 0.000000 12 H 1.095185 0.000000 13 H 1.095940 1.813352 0.000000 14 H 1.095099 1.817594 1.808879 0.000000 15 H 5.467253 6.189245 5.420940 5.911511 0.000000 16 C 4.220799 4.973404 3.814752 4.831194 2.149462 17 O 4.633004 5.556105 4.102737 5.007113 2.747375 18 O 4.331073 4.914502 3.751713 5.123146 3.138296 19 C 5.095197 6.113479 4.770805 5.197214 2.793191 20 H 5.859021 6.828499 5.632386 5.999754 2.283346 21 H 4.413914 5.460879 4.262908 4.357877 3.089839 22 H 5.707174 6.760524 5.257700 5.718198 3.814160 16 17 18 19 20 16 C 0.000000 17 O 1.380792 0.000000 18 O 1.206105 2.173821 0.000000 19 C 2.468030 1.444291 3.515701 0.000000 20 H 2.785167 2.097840 3.901052 1.091053 0.000000 21 H 2.817822 2.093627 3.890903 1.098769 1.821284 22 H 3.287370 1.986981 4.157014 1.099792 1.803700 21 22 21 H 0.000000 22 H 1.802215 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1342192 0.8741104 0.7195850 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.3424982886 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000352 0.000045 -0.000267 Rot= 1.000000 -0.000047 -0.000026 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.197617628212 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.59D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.90D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.63D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.99D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.86D-07 Max=3.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.18D-07 Max=7.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.73D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=1.80D-08 NDo= 69 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 -0.000173901 -0.000161684 0.000460729 2 6 -0.000368382 -0.000168185 0.000670410 3 6 -0.000700107 0.000638107 -0.000801751 4 6 -0.000431336 0.000311533 -0.000498245 5 6 -0.000469854 -0.000337720 0.000431670 6 1 0.000039900 -0.000008143 0.000043783 7 1 -0.000030972 -0.000063687 0.000132607 8 1 -0.000085594 0.000090214 -0.000163138 9 8 -0.000064956 -0.000272148 0.000097334 10 8 -0.001115944 -0.000624320 0.000885561 11 6 0.001177913 -0.000431816 -0.000463568 12 1 0.000106644 0.000008112 -0.000099954 13 1 0.000212902 -0.000130873 -0.000012755 14 1 0.000104719 0.000043791 -0.000094371 15 1 -0.000021650 -0.000029953 -0.000064264 16 6 0.000086530 0.000318998 -0.000120266 17 8 0.000704966 -0.000014644 -0.000039558 18 8 0.000856146 0.000235321 -0.000136958 19 6 0.000152372 0.000457134 -0.000175434 20 1 0.000025335 0.000060142 0.000010779 21 1 0.000000565 0.000022648 -0.000033709 22 1 -0.000005297 0.000057173 -0.000028903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177913 RMS 0.000382436 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.012811012 at pt 72 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 = 0.17589 NET REACTION COORDINATE UP TO THIS POINT = 6.68448 # 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 0.622343 0.779541 -1.033459 2 6 0 1.185534 2.021847 -0.346012 3 6 0 0.018692 2.363152 0.221125 4 6 0 -0.762945 1.201216 -0.397238 5 6 0 1.166789 -0.549953 -0.580095 6 1 0 0.627901 0.819375 -2.142366 7 1 0 2.184539 2.388289 -0.361865 8 1 0 -0.341658 3.119981 0.878468 9 8 0 1.010033 -1.616504 -1.131167 10 8 0 1.883318 -0.403965 0.573606 11 6 0 2.262645 -1.622173 1.275005 12 1 0 3.088007 -1.287530 1.912389 13 1 0 1.398423 -1.944654 1.866746 14 1 0 2.574269 -2.400016 0.569926 15 1 0 -1.494190 1.528610 -1.166986 16 6 0 -1.449733 0.289758 0.590985 17 8 0 -2.155807 -0.802183 0.126502 18 8 0 -1.514557 0.450266 1.784485 19 6 0 -2.138871 -1.179639 -1.267623 20 1 0 -2.509432 -0.368167 -1.895781 21 1 0 -1.131390 -1.509682 -1.556401 22 1 0 -2.833895 -2.031863 -1.279481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527446 0.000000 3 C 2.108601 1.341511 0.000000 4 C 1.581647 2.114859 1.530824 0.000000 5 C 1.506491 2.582499 3.232067 2.612260 0.000000 6 H 1.109636 2.232439 2.887987 2.264006 2.146194 7 H 2.340847 1.064210 2.243079 3.177744 3.117162 8 H 3.172132 2.244451 1.065243 2.342342 4.227438 9 O 2.429173 3.726241 4.318462 3.409054 1.210696 10 O 2.360806 2.686478 3.355296 3.243740 1.365925 11 C 3.713197 4.131193 4.693486 4.463420 2.406648 12 H 4.362373 4.435285 5.060488 5.134010 3.232270 13 H 4.053976 4.546949 4.813410 4.437750 2.825929 14 H 4.060843 4.724447 5.416678 5.004126 2.593508 15 H 2.249143 2.845733 2.216330 1.111043 3.427196 16 C 2.678097 3.289792 2.567495 1.509642 2.987094 17 O 3.400806 4.400338 3.841451 2.495592 3.406251 18 O 3.551840 3.781451 2.907590 2.426678 3.712316 19 C 3.393747 4.706437 4.407132 2.884305 3.434616 20 H 3.445119 4.665482 4.281682 2.785464 3.908795 21 H 2.930800 4.393732 4.413743 2.971259 2.675049 22 H 4.462073 5.784439 5.450249 3.939541 4.323271 6 7 8 9 10 6 H 0.000000 7 H 2.838098 0.000000 8 H 3.918963 2.907830 0.000000 9 O 2.664968 4.243778 5.319773 0.000000 10 O 3.232512 2.960156 4.178714 2.266964 0.000000 11 C 4.506881 4.332349 5.424727 2.712699 1.455981 12 H 5.189625 4.415895 5.679590 3.699923 2.006066 13 H 4.930166 4.935491 5.445649 3.040725 2.069071 14 H 4.637818 4.893668 6.250455 2.440173 2.112261 15 H 2.440830 3.862682 2.836313 4.020468 4.262870 16 C 3.473941 4.303451 3.052972 3.556697 3.404524 17 O 3.940335 5.408902 4.386338 3.502484 4.083260 18 O 4.488488 4.695324 3.053512 4.375628 3.706952 19 C 3.523671 5.678237 5.130537 3.181991 4.491079 20 H 3.363616 5.655467 4.956095 3.811773 5.039385 21 H 2.977073 5.255138 5.290183 2.185848 3.853311 22 H 4.567073 6.750144 6.116329 3.869147 5.323164 11 12 13 14 15 11 C 0.000000 12 H 1.095201 0.000000 13 H 1.095916 1.813447 0.000000 14 H 1.095118 1.817624 1.808787 0.000000 15 H 5.477642 6.197557 5.443739 5.916361 0.000000 16 C 4.231444 4.982472 3.838248 4.840239 2.151091 17 O 4.638337 5.560804 4.119009 5.012317 2.746533 18 O 4.338413 4.921370 3.771983 5.130083 3.142359 19 C 5.102366 6.119180 4.787688 5.203806 2.785742 20 H 5.865078 6.832181 5.649181 6.004343 2.271481 21 H 4.421424 5.466732 4.278678 4.364158 3.084556 22 H 5.715590 6.768381 5.274359 5.727485 3.805842 16 17 18 19 20 16 C 0.000000 17 O 1.380805 0.000000 18 O 1.205988 2.174567 0.000000 19 C 2.467481 1.444418 3.515924 0.000000 20 H 2.782056 2.098344 3.899227 1.091048 0.000000 21 H 2.819680 2.093357 3.892266 1.098789 1.821327 22 H 3.287015 1.987134 4.158065 1.099766 1.803603 21 22 21 H 0.000000 22 H 1.802187 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1348109 0.8745844 0.7193850 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.3761625637 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000348 0.000023 -0.000296 Rot= 1.000000 -0.000053 -0.000034 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.197771660544 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.60D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.93D-05 Max=8.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.00D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.89D-07 Max=3.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.19D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.74D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=1.80D-08 NDo= 69 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 -0.000100706 -0.000117544 0.000395471 2 6 -0.000332313 -0.000077660 0.000537898 3 6 -0.000599601 0.000527517 -0.000694457 4 6 -0.000335784 0.000227499 -0.000434101 5 6 -0.000360152 -0.000256612 0.000405624 6 1 0.000038533 -0.000008067 0.000038744 7 1 -0.000030633 -0.000042084 0.000106971 8 1 -0.000073820 0.000070753 -0.000140123 9 8 -0.000065851 -0.000182565 0.000135154 10 8 -0.000912508 -0.000580341 0.000830822 11 6 0.001038302 -0.000423388 -0.000456194 12 1 0.000091201 -0.000000169 -0.000089398 13 1 0.000194100 -0.000117526 -0.000025760 14 1 0.000088889 0.000043742 -0.000087333 15 1 -0.000013718 -0.000030449 -0.000055549 16 6 0.000068632 0.000255691 -0.000115955 17 8 0.000553842 -0.000016014 -0.000027595 18 8 0.000683008 0.000237303 -0.000145522 19 6 0.000068023 0.000374411 -0.000138379 20 1 0.000012364 0.000048528 0.000011099 21 1 -0.000004547 0.000021517 -0.000030074 22 1 -0.000007260 0.000045459 -0.000021342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038302 RMS 0.000326682 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.015088232 at pt 72 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 = 0.17588 NET REACTION COORDINATE UP TO THIS POINT = 6.86036 # 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 0.621688 0.778407 -1.029635 2 6 0 1.182855 2.021186 -0.341301 3 6 0 0.012362 2.368269 0.214692 4 6 0 -0.766077 1.203170 -0.401415 5 6 0 1.163529 -0.552194 -0.576038 6 1 0 0.632580 0.818416 -2.138700 7 1 0 2.183034 2.384657 -0.350248 8 1 0 -0.351531 3.129917 0.864422 9 8 0 1.009531 -1.617704 -1.130055 10 8 0 1.876862 -0.407804 0.579548 11 6 0 2.273028 -1.626684 1.270403 12 1 0 3.100328 -1.288223 1.903256 13 1 0 1.416486 -1.960757 1.866803 14 1 0 2.586171 -2.397429 0.558199 15 1 0 -1.496167 1.525173 -1.174108 16 6 0 -1.449106 0.292136 0.589738 17 8 0 -2.152059 -0.802298 0.126355 18 8 0 -1.509873 0.452115 1.783412 19 6 0 -2.138525 -1.176167 -1.268900 20 1 0 -2.508787 -0.362688 -1.894633 21 1 0 -1.132002 -1.507192 -1.559969 22 1 0 -2.834957 -2.027191 -1.281697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527485 0.000000 3 C 2.108860 1.341511 0.000000 4 C 1.581448 2.114498 1.530689 0.000000 5 C 1.506599 2.584135 3.237212 2.614417 0.000000 6 H 1.109840 2.231613 2.885336 2.263280 2.145318 7 H 2.340813 1.064213 2.243044 3.177387 3.116964 8 H 3.172413 2.244414 1.065211 2.342337 4.234179 9 O 2.429373 3.727425 4.323271 3.411896 1.210770 10 O 2.360514 2.688791 3.363936 3.246945 1.365676 11 C 3.715045 4.134371 4.710073 4.476518 2.407252 12 H 4.360787 4.434741 5.075108 5.144671 3.231073 13 H 4.064982 4.559186 4.841643 4.463052 2.831168 14 H 4.057874 4.722558 5.427189 5.012259 2.591389 15 H 2.250299 2.848993 2.217033 1.110753 3.427408 16 C 2.673390 3.283849 2.566491 1.509601 2.982916 17 O 3.395381 4.394590 3.839924 2.494272 3.398387 18 O 3.544467 3.771892 2.906841 2.427093 3.704419 19 C 3.390632 4.702666 4.403452 2.880519 3.431175 20 H 3.442411 4.660892 4.273590 2.778246 3.906470 21 H 2.929274 4.392399 4.413411 2.970221 2.673875 22 H 4.459071 5.780702 5.446694 3.935784 4.319892 6 7 8 9 10 6 H 0.000000 7 H 2.838235 0.000000 8 H 3.915386 2.907724 0.000000 9 O 2.663483 4.243124 5.326381 0.000000 10 O 3.231211 2.959070 4.190747 2.266907 0.000000 11 C 4.504616 4.327293 5.447787 2.712693 1.455987 12 H 5.183158 4.405650 5.702147 3.698780 2.006044 13 H 4.937851 4.938171 5.481388 3.043757 2.068970 14 H 4.629411 4.884275 6.267011 2.438025 2.112389 15 H 2.441620 3.867038 2.835666 4.019719 4.264860 16 C 3.471996 4.295888 3.055016 3.556694 3.398835 17 O 3.938451 5.401561 4.387364 3.498443 4.073477 18 O 4.484109 4.682391 3.058909 4.372624 3.695771 19 C 3.523341 5.674439 5.127063 3.181900 4.486699 20 H 3.364931 5.652098 4.946153 3.812900 5.035625 21 H 2.976094 5.253511 5.290519 2.187054 3.852201 22 H 4.566809 6.746276 6.113019 3.869207 5.318636 11 12 13 14 15 11 C 0.000000 12 H 1.095210 0.000000 13 H 1.095884 1.813547 0.000000 14 H 1.095145 1.817657 1.808671 0.000000 15 H 5.487866 6.205896 5.466480 5.920573 0.000000 16 C 4.242577 4.992016 3.862389 4.849559 2.152613 17 O 4.644336 5.566065 4.135904 5.018143 2.745636 18 O 4.346829 4.929209 3.793743 5.137960 3.146198 19 C 5.110071 6.125415 4.804823 5.210808 2.778281 20 H 5.872043 6.836867 5.666568 6.009588 2.260215 21 H 4.429393 5.473071 4.294565 4.370809 3.078432 22 H 5.724084 6.776254 5.290770 5.736805 3.797792 16 17 18 19 20 16 C 0.000000 17 O 1.380817 0.000000 18 O 1.205879 2.175269 0.000000 19 C 2.466931 1.444540 3.516122 0.000000 20 H 2.779175 2.098786 3.897402 1.091048 0.000000 21 H 2.821237 2.093103 3.893567 1.098811 1.821380 22 H 3.286660 1.987290 4.159051 1.099738 1.803510 21 22 21 H 0.000000 22 H 1.802190 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1354578 0.8748604 0.7189966 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.3959178191 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000341 -0.000002 -0.000323 Rot= 1.000000 -0.000057 -0.000043 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.197902778044 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=8.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.01D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.93D-07 Max=3.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.19D-07 Max=7.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.74D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.81D-08 NDo= 69 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 -0.000045870 -0.000082083 0.000339791 2 6 -0.000294145 -0.000012700 0.000430804 3 6 -0.000505266 0.000431495 -0.000592454 4 6 -0.000256496 0.000162615 -0.000371998 5 6 -0.000264364 -0.000189929 0.000372502 6 1 0.000036100 -0.000007506 0.000034472 7 1 -0.000029162 -0.000025888 0.000085704 8 1 -0.000062502 0.000054202 -0.000119358 9 8 -0.000058652 -0.000112596 0.000156937 10 8 -0.000706567 -0.000532578 0.000750622 11 6 0.000899434 -0.000402789 -0.000437236 12 1 0.000076145 -0.000006309 -0.000077492 13 1 0.000173751 -0.000102586 -0.000036962 14 1 0.000073996 0.000043567 -0.000077595 15 1 -0.000007004 -0.000029490 -0.000047115 16 6 0.000046840 0.000205460 -0.000110479 17 8 0.000413944 -0.000009359 -0.000019343 18 8 0.000522783 0.000232480 -0.000147754 19 6 0.000001689 0.000293310 -0.000103587 20 1 0.000000733 0.000036775 0.000010669 21 1 -0.000007934 0.000020651 -0.000026094 22 1 -0.000007454 0.000033256 -0.000014036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899434 RMS 0.000275108 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 23 Maximum DWI gradient std dev = 0.018011970 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 = 0.17588 NET REACTION COORDINATE UP TO THIS POINT = 7.03624 # 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 0.621499 0.777445 -1.025721 2 6 0 1.180109 2.021078 -0.336828 3 6 0 0.005994 2.373254 0.208236 4 6 0 -0.768917 1.204789 -0.405636 5 6 0 1.160744 -0.554140 -0.571673 6 1 0 0.637758 0.817375 -2.134939 7 1 0 2.181162 2.382244 -0.339183 8 1 0 -0.361612 3.139420 0.850473 9 8 0 1.009016 -1.618563 -1.128592 10 8 0 1.871050 -0.411875 0.585772 11 6 0 2.283730 -1.631733 1.265257 12 1 0 3.112687 -1.289859 1.894098 13 1 0 1.434829 -1.977834 1.865636 14 1 0 2.598509 -2.394795 0.545491 15 1 0 -1.497695 1.521301 -1.181446 16 6 0 -1.448650 0.294417 0.588348 17 8 0 -2.148839 -0.802342 0.126245 18 8 0 -1.505715 0.454256 1.782122 19 6 0 -2.138822 -1.173009 -1.270009 20 1 0 -2.509587 -0.357917 -1.893350 21 1 0 -1.133113 -1.504327 -1.563626 22 1 0 -2.836064 -2.023329 -1.283301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527495 0.000000 3 C 2.109052 1.341517 0.000000 4 C 1.581261 2.114182 1.530567 0.000000 5 C 1.506673 2.585976 3.242120 2.616294 0.000000 6 H 1.110055 2.230751 2.882768 2.262590 2.144380 7 H 2.340783 1.064215 2.243013 3.177072 3.117316 8 H 3.172623 2.244388 1.065182 2.342329 4.240572 9 O 2.429322 3.728692 4.327558 3.413946 1.210857 10 O 2.360671 2.692183 3.373116 3.250526 1.365449 11 C 3.716951 4.138560 4.727081 4.489588 2.407616 12 H 4.359484 4.435559 5.090389 5.155472 3.229766 13 H 4.075906 4.572420 4.870371 4.488236 2.835931 14 H 4.054673 4.721258 5.437753 5.020080 2.589060 15 H 2.251346 2.851981 2.217684 1.110486 3.427329 16 C 2.669092 3.278366 2.565548 1.509575 2.979032 17 O 3.390800 4.389536 3.838546 2.493121 3.391464 18 O 3.537439 3.762782 2.906017 2.427438 3.696920 19 C 3.388705 4.699821 4.400162 2.877100 3.428966 20 H 3.441733 4.657921 4.266626 2.772232 3.905978 21 H 2.928223 4.391413 4.412787 2.968651 2.673687 22 H 4.457065 5.777775 5.443521 3.932447 4.317338 6 7 8 9 10 6 H 0.000000 7 H 2.838248 0.000000 8 H 3.911945 2.907628 0.000000 9 O 2.661646 4.243059 5.332327 0.000000 10 O 3.230221 2.959529 4.203159 2.266768 0.000000 11 C 4.502075 4.323975 5.471177 2.712118 1.456042 12 H 5.176760 4.397684 5.725244 3.697314 2.006050 13 H 4.945009 4.942522 5.517613 3.045619 2.068954 14 H 4.620311 4.876159 6.283539 2.435483 2.112531 15 H 2.442298 3.870998 2.835082 4.018101 4.267163 16 C 3.470284 4.288924 3.056862 3.556331 3.394004 17 O 3.937201 5.395102 4.388185 3.494692 4.064866 18 O 4.479921 4.670133 3.063829 4.369520 3.685645 19 C 3.524078 5.671730 5.123667 3.182357 4.483561 20 H 3.368301 5.650402 4.936975 3.815055 5.033779 21 H 2.975345 5.252534 5.290319 2.188839 3.852059 22 H 4.567529 6.743366 6.109818 3.869419 5.314804 11 12 13 14 15 11 C 0.000000 12 H 1.095212 0.000000 13 H 1.095844 1.813650 0.000000 14 H 1.095177 1.817692 1.808533 0.000000 15 H 5.497923 6.214275 5.488931 5.924273 0.000000 16 C 4.254282 5.002070 3.887034 4.859340 2.154025 17 O 4.651119 5.571950 4.153304 5.024836 2.744697 18 O 4.356420 4.938027 3.816914 5.146941 3.149823 19 C 5.118297 6.132175 4.821928 5.218342 2.770956 20 H 5.880076 6.842751 5.684411 6.015767 2.249931 21 H 4.437750 5.479842 4.310263 4.377934 3.071385 22 H 5.732433 6.783913 5.306449 5.746046 3.790252 16 17 18 19 20 16 C 0.000000 17 O 1.380827 0.000000 18 O 1.205778 2.175908 0.000000 19 C 2.466408 1.444652 3.516294 0.000000 20 H 2.776680 2.099146 3.895700 1.091053 0.000000 21 H 2.822417 2.092880 3.894729 1.098833 1.821443 22 H 3.286326 1.987437 4.159937 1.099712 1.803426 21 22 21 H 0.000000 22 H 1.802217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1361640 0.8748994 0.7183815 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.3984854432 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000332 -0.000031 -0.000344 Rot= 1.000000 -0.000061 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198012715715 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.99D-05 Max=8.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.02D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.96D-07 Max=3.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.20D-07 Max=7.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.75D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.81D-08 NDo= 69 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 -0.000006047 -0.000054191 0.000291370 2 6 -0.000255815 0.000029697 0.000347555 3 6 -0.000417464 0.000346251 -0.000495420 4 6 -0.000191005 0.000112230 -0.000313080 5 6 -0.000182174 -0.000137008 0.000332130 6 1 0.000032988 -0.000006419 0.000030827 7 1 -0.000027077 -0.000014396 0.000068571 8 1 -0.000051744 0.000039868 -0.000100618 9 8 -0.000048813 -0.000061156 0.000163984 10 8 -0.000505221 -0.000480132 0.000648739 11 6 0.000763924 -0.000370561 -0.000406987 12 1 0.000061812 -0.000010311 -0.000064500 13 1 0.000152248 -0.000086481 -0.000045914 14 1 0.000060398 0.000043251 -0.000065562 15 1 -0.000001346 -0.000027576 -0.000038996 16 6 0.000023159 0.000165619 -0.000103333 17 8 0.000285687 0.000003203 -0.000013219 18 8 0.000376666 0.000223928 -0.000144177 19 6 -0.000045554 0.000217412 -0.000071829 20 1 -0.000008949 0.000025410 0.000009732 21 1 -0.000009666 0.000020036 -0.000021750 22 1 -0.000006007 0.000021324 -0.000007522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763924 RMS 0.000227480 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 = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.021776526 at pt 36 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 = 0.17586 NET REACTION COORDINATE UP TO THIS POINT = 7.21210 # 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 0.621783 0.776640 -1.021658 2 6 0 1.177320 2.021453 -0.332448 3 6 0 -0.000426 2.378096 0.201801 4 6 0 -0.771477 1.206081 -0.409897 5 6 0 1.158498 -0.555818 -0.567043 6 1 0 0.643468 0.816322 -2.131023 7 1 0 2.178987 2.380907 -0.328429 8 1 0 -0.371942 3.148507 0.836626 9 8 0 1.008495 -1.619112 -1.126797 10 8 0 1.866194 -0.416172 0.592082 11 6 0 2.294759 -1.637290 1.259578 12 1 0 3.124928 -1.292423 1.885171 13 1 0 1.453252 -1.995779 1.863005 14 1 0 2.611460 -2.392116 0.531960 15 1 0 -1.498735 1.517017 -1.189033 16 6 0 -1.448462 0.296650 0.586804 17 8 0 -2.146303 -0.802229 0.126168 18 8 0 -1.502228 0.456750 1.780605 19 6 0 -2.139761 -1.170264 -1.270903 20 1 0 -2.512068 -0.354130 -1.891977 21 1 0 -1.134629 -1.500938 -1.567282 22 1 0 -2.836962 -2.020589 -1.284152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527479 0.000000 3 C 2.109184 1.341529 0.000000 4 C 1.581090 2.113915 1.530462 0.000000 5 C 1.506712 2.587995 3.246857 2.617974 0.000000 6 H 1.110287 2.229845 2.880243 2.261914 2.143376 7 H 2.340753 1.064218 2.242987 3.176805 3.118123 8 H 3.172769 2.244370 1.065158 2.342321 4.246712 9 O 2.429038 3.730041 4.331369 3.415254 1.210957 10 O 2.361252 2.696539 3.382976 3.254685 1.365249 11 C 3.718863 4.143624 4.744480 4.502634 2.407741 12 H 4.358487 4.437656 5.106298 5.166414 3.228434 13 H 4.086432 4.586317 4.899343 4.513027 2.839983 14 H 4.051364 4.720546 5.448474 5.027761 2.586676 15 H 2.252281 2.854726 2.218289 1.110242 3.427011 16 C 2.665230 3.273331 2.564654 1.509565 2.975619 17 O 3.387128 4.385200 3.837314 2.492152 3.385701 18 O 3.530784 3.754100 2.905100 2.427714 3.690016 19 C 3.388020 4.697955 4.397325 2.874117 3.428042 20 H 3.443417 4.656942 4.261139 2.767756 3.907580 21 H 2.927465 4.390577 4.411686 2.966374 2.674353 22 H 4.456043 5.775665 5.440811 3.929625 4.315496 6 7 8 9 10 6 H 0.000000 7 H 2.838150 0.000000 8 H 3.908591 2.907542 0.000000 9 O 2.659521 4.243536 5.337679 0.000000 10 O 3.229458 2.961222 4.216159 2.266551 0.000000 11 C 4.499239 4.322162 5.494910 2.711013 1.456142 12 H 5.170519 4.391831 5.748861 3.695668 2.006067 13 H 4.951356 4.948177 5.554139 3.046080 2.069040 14 H 4.610699 4.869194 6.300159 2.432798 2.112673 15 H 2.442816 3.874607 2.834557 4.015641 4.269934 16 C 3.468834 4.282541 3.058495 3.555728 3.390440 17 O 3.936679 5.389541 4.388783 3.491414 4.057863 18 O 4.475951 4.658514 3.068256 4.366454 3.677071 19 C 3.526002 5.670155 5.120414 3.183354 4.481857 20 H 3.374093 5.650762 4.928882 3.818382 5.034240 21 H 2.974749 5.252003 5.289405 2.191112 3.852857 22 H 4.569316 6.741389 6.106847 3.869559 5.311693 11 12 13 14 15 11 C 0.000000 12 H 1.095208 0.000000 13 H 1.095798 1.813753 0.000000 14 H 1.095212 1.817733 1.808372 0.000000 15 H 5.507808 6.222695 5.510798 5.927633 0.000000 16 C 4.266668 5.012664 3.912015 4.869850 2.155323 17 O 4.658860 5.578553 4.171086 5.032764 2.743720 18 O 4.367332 4.947840 3.841426 5.157285 3.153241 19 C 5.127028 6.139436 4.838656 5.226599 2.763891 20 H 5.889345 6.850034 5.702514 6.023238 2.241018 21 H 4.446396 5.486961 4.325375 4.385681 3.063282 22 H 5.740387 6.791095 5.320823 5.755137 3.783458 16 17 18 19 20 16 C 0.000000 17 O 1.380835 0.000000 18 O 1.205688 2.176470 0.000000 19 C 2.465929 1.444749 3.516436 0.000000 20 H 2.774730 2.099402 3.894247 1.091064 0.000000 21 H 2.823101 2.092714 3.895641 1.098852 1.821519 22 H 3.286033 1.987565 4.160705 1.099690 1.803357 21 22 21 H 0.000000 22 H 1.802259 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1369431 0.8746546 0.7174973 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.3804827168 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000324 -0.000063 -0.000360 Rot= 1.000000 -0.000064 -0.000056 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198103138674 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.51D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.02D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.03D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.00D-07 Max=3.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.20D-07 Max=7.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.75D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.81D-08 NDo= 69 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 0.000021447 -0.000032711 0.000248122 2 6 -0.000218734 0.000052835 0.000285395 3 6 -0.000336021 0.000268994 -0.000403034 4 6 -0.000137157 0.000072972 -0.000258209 5 6 -0.000113534 -0.000096622 0.000285425 6 1 0.000029473 -0.000004861 0.000027674 7 1 -0.000024780 -0.000006889 0.000055131 8 1 -0.000041571 0.000027219 -0.000083603 9 8 -0.000040850 -0.000026797 0.000159155 10 8 -0.000315905 -0.000422084 0.000530549 11 6 0.000634631 -0.000328170 -0.000366791 12 1 0.000048554 -0.000012373 -0.000050816 13 1 0.000130124 -0.000069780 -0.000052271 14 1 0.000048394 0.000042789 -0.000051859 15 1 0.000003398 -0.000025035 -0.000031196 16 6 -0.000000452 0.000133768 -0.000094586 17 8 0.000170777 0.000018909 -0.000008315 18 8 0.000246009 0.000213617 -0.000135853 19 6 -0.000074378 0.000149354 -0.000044183 20 1 -0.000016069 0.000014781 0.000008583 21 1 -0.000010129 0.000019439 -0.000017111 22 1 -0.000003228 0.000010647 -0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634631 RMS 0.000184009 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 = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.026660091 at pt 36 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 = 0.17582 NET REACTION COORDINATE UP TO THIS POINT = 7.38792 # 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 0.622563 0.775976 -1.017393 2 6 0 1.174519 2.022214 -0.327967 3 6 0 -0.006904 2.382741 0.195481 4 6 0 -0.773754 1.207032 -0.414194 5 6 0 1.156868 -0.557266 -0.562226 6 1 0 0.649768 0.815372 -2.126895 7 1 0 2.176575 2.380470 -0.317658 8 1 0 -0.382557 3.157121 0.822965 9 8 0 1.007925 -1.619407 -1.124681 10 8 0 1.862689 -0.420659 0.598204 11 6 0 2.306137 -1.643288 1.253395 12 1 0 3.136848 -1.295852 1.876830 13 1 0 1.471503 -2.014433 1.858617 14 1 0 2.625311 -2.389372 0.517833 15 1 0 -1.499224 1.512338 -1.196899 16 6 0 -1.448665 0.298887 0.585088 17 8 0 -2.144657 -0.801863 0.126124 18 8 0 -1.499614 0.459699 1.778840 19 6 0 -2.141315 -1.168043 -1.271529 20 1 0 -2.516421 -0.351631 -1.890583 21 1 0 -1.136425 -1.496887 -1.570796 22 1 0 -2.837363 -2.019304 -1.284129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527440 0.000000 3 C 2.109262 1.341543 0.000000 4 C 1.580937 2.113699 1.530377 0.000000 5 C 1.506716 2.590155 3.251481 2.619535 0.000000 6 H 1.110534 2.228895 2.877724 2.261230 2.142306 7 H 2.340723 1.064223 2.242967 3.176589 3.119280 8 H 3.172859 2.244357 1.065136 2.342316 4.252675 9 O 2.428553 3.731475 4.334731 3.415835 1.211067 10 O 2.362203 2.701666 3.393614 3.259626 1.365080 11 C 3.720717 4.149358 4.762169 4.515629 2.407643 12 H 4.357824 4.440882 5.122710 5.177454 3.227201 13 H 4.096159 4.600420 4.928169 4.537035 2.843029 14 H 4.048129 4.720410 5.459444 5.035518 2.584466 15 H 2.253094 2.857257 2.218861 1.110021 3.426499 16 C 2.661869 3.268733 2.563770 1.509568 2.972899 17 O 3.384481 4.381613 3.836209 2.491380 3.381378 18 O 3.524569 3.745808 2.904014 2.427916 3.683980 19 C 3.388631 4.697106 4.394985 2.871625 3.428436 20 H 3.447779 4.658320 4.257479 2.765148 3.911505 21 H 2.926807 4.389665 4.409883 2.963180 2.675685 22 H 4.455988 5.774366 5.438634 3.927406 4.314230 6 7 8 9 10 6 H 0.000000 7 H 2.837959 0.000000 8 H 3.905273 2.907467 0.000000 9 O 2.657227 4.244531 5.342469 0.000000 10 O 3.228795 2.963722 4.229912 2.266264 0.000000 11 C 4.496101 4.321530 5.518901 2.709459 1.456277 12 H 5.164557 4.387852 5.772851 3.694059 2.006073 13 H 4.956546 4.954641 5.590624 3.044834 2.069247 14 H 4.600842 4.863209 6.316957 2.430357 2.112790 15 H 2.443117 3.877914 2.834098 4.012335 4.273328 16 C 3.467713 4.276716 3.059848 3.554996 3.388656 17 O 3.937049 5.384907 4.389093 3.488791 4.053024 18 O 4.472261 4.647476 3.072067 4.363584 3.670697 19 C 3.529268 5.669743 5.117341 3.184809 4.481801 20 H 3.382676 5.653555 4.922201 3.822940 5.037403 21 H 2.974269 5.251687 5.287551 2.193687 3.854544 22 H 4.572278 6.740300 6.104203 3.869312 5.309363 11 12 13 14 15 11 C 0.000000 12 H 1.095200 0.000000 13 H 1.095744 1.813853 0.000000 14 H 1.095246 1.817781 1.808190 0.000000 15 H 5.517489 6.231124 5.531682 5.930888 0.000000 16 C 4.279862 5.023816 3.937094 4.881449 2.156501 17 O 4.667794 5.585991 4.189090 5.042441 2.742717 18 O 4.379771 4.958664 3.867200 5.169367 3.156433 19 C 5.136237 6.147155 4.854549 5.235856 2.757225 20 H 5.900003 6.858892 5.720572 6.032434 2.233890 21 H 4.455190 5.494306 4.339356 4.394263 3.053990 22 H 5.747696 6.797517 5.333217 5.764097 3.777660 16 17 18 19 20 16 C 0.000000 17 O 1.380834 0.000000 18 O 1.205612 2.176944 0.000000 19 C 2.465497 1.444830 3.516543 0.000000 20 H 2.773485 2.099529 3.893175 1.091082 0.000000 21 H 2.823142 2.092636 3.896177 1.098865 1.821611 22 H 3.285797 1.987666 4.161346 1.099676 1.803309 21 22 21 H 0.000000 22 H 1.802301 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1378213 0.8740719 0.7162976 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.3384458645 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000318 -0.000100 -0.000366 Rot= 1.000000 -0.000067 -0.000060 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198175843108 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.04D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.04D-07 Max=3.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.21D-07 Max=7.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.76D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=1.81D-08 NDo= 69 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 0.000038574 -0.000016593 0.000208436 2 6 -0.000183735 0.000060272 0.000240352 3 6 -0.000260529 0.000198420 -0.000315507 4 6 -0.000093243 0.000042797 -0.000207963 5 6 -0.000058865 -0.000067141 0.000234654 6 1 0.000025725 -0.000002991 0.000024891 7 1 -0.000022548 -0.000002664 0.000044766 8 1 -0.000031996 0.000016033 -0.000068016 9 8 -0.000038264 -0.000007625 0.000146719 10 8 -0.000146933 -0.000357847 0.000403392 11 6 0.000515058 -0.000278155 -0.000319130 12 1 0.000036700 -0.000012910 -0.000037074 13 1 0.000108153 -0.000053230 -0.000055803 14 1 0.000038253 0.000042181 -0.000037324 15 1 0.000007294 -0.000022053 -0.000023734 16 6 -0.000022044 0.000107863 -0.000084714 17 8 0.000072369 0.000034587 -0.000004567 18 8 0.000132526 0.000202059 -0.000124193 19 6 -0.000086941 0.000090999 -0.000022028 20 1 -0.000020018 0.000005078 0.000007534 21 1 -0.000009998 0.000018476 -0.000012337 22 1 0.000000461 0.000002444 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515058 RMS 0.000145480 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 = 0.000000014 at pt 15 Maximum DWI gradient std dev = 0.033019691 at pt 48 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 = 0.17575 NET REACTION COORDINATE UP TO THIS POINT = 7.56367 # 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 0.623863 0.775438 -1.012904 2 6 0 1.171767 2.023220 -0.323158 3 6 0 -0.013395 2.387062 0.189466 4 6 0 -0.775726 1.207614 -0.418496 5 6 0 1.155930 -0.558526 -0.557346 6 1 0 0.656707 0.814675 -2.122522 7 1 0 2.174022 2.380701 -0.306517 8 1 0 -0.393408 3.165084 0.809745 9 8 0 1.007180 -1.619537 -1.122224 10 8 0 1.861032 -0.425232 0.603750 11 6 0 2.317882 -1.649574 1.246766 12 1 0 3.148157 -1.299985 1.869566 13 1 0 1.489234 -2.033517 1.852124 14 1 0 2.640450 -2.386497 0.503449 15 1 0 -1.499081 1.507332 -1.205028 16 6 0 -1.449407 0.301167 0.583183 17 8 0 -2.144142 -0.801140 0.126099 18 8 0 -1.498151 0.463225 1.776799 19 6 0 -2.143424 -1.166478 -1.271843 20 1 0 -2.522682 -0.350731 -1.889283 21 1 0 -1.138343 -1.492147 -1.573951 22 1 0 -2.837006 -2.019760 -1.283155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527386 0.000000 3 C 2.109295 1.341556 0.000000 4 C 1.580806 2.113535 1.530315 0.000000 5 C 1.506681 2.592394 3.256001 2.621035 0.000000 6 H 1.110797 2.227909 2.875192 2.260524 2.141187 7 H 2.340693 1.064230 2.242952 3.176426 3.120654 8 H 3.172901 2.244348 1.065117 2.342314 4.258481 9 O 2.427919 3.732998 4.337620 3.415666 1.211181 10 O 2.363423 2.707243 3.405012 3.265527 1.364947 11 C 3.722431 4.155438 4.779872 4.528469 2.407351 12 H 4.357531 4.444981 5.139306 5.188462 3.226241 13 H 4.104569 4.614083 4.956193 4.559681 2.844686 14 H 4.045217 4.720796 5.470681 5.043598 2.582743 15 H 2.253769 2.859591 2.219414 1.109822 3.425835 16 C 2.659112 3.264579 2.562831 1.509587 2.971138 17 O 3.383013 4.378823 3.835196 2.490831 3.378822 18 O 3.518929 3.737896 2.902632 2.428031 3.679178 19 C 3.390570 4.697305 4.393188 2.869688 3.430139 20 H 3.455003 4.662333 4.255964 2.764690 3.917834 21 H 2.926105 4.388496 4.407200 2.958932 2.677467 22 H 4.456880 5.773867 5.437047 3.925870 4.313414 6 7 8 9 10 6 H 0.000000 7 H 2.837703 0.000000 8 H 3.901969 2.907404 0.000000 9 O 2.654960 4.246034 5.346659 0.000000 10 O 3.228054 2.966447 4.244444 2.265925 0.000000 11 C 4.492675 4.321632 5.542835 2.707574 1.456433 12 H 5.159058 4.385399 5.796788 3.692791 2.006034 13 H 4.960153 4.961249 5.626398 3.041464 2.069602 14 H 4.591129 4.857960 6.333891 2.428706 2.112845 15 H 2.443152 3.880951 2.833719 4.008181 4.277481 16 C 3.467023 4.271448 3.060799 3.554200 3.389261 17 O 3.938516 5.381246 4.389006 3.486964 4.051034 18 O 4.468963 4.637000 3.075011 4.361068 3.667357 19 C 3.534028 5.670509 5.114489 3.186528 4.483633 20 H 3.394272 5.659055 4.917267 3.828600 5.043582 21 H 2.973981 5.251391 5.284576 2.196260 3.857064 22 H 4.576526 6.740050 6.101968 3.868313 5.307965 11 12 13 14 15 11 C 0.000000 12 H 1.095193 0.000000 13 H 1.095687 1.813946 0.000000 14 H 1.095274 1.817842 1.807988 0.000000 15 H 5.526894 6.239469 5.551020 5.934351 0.000000 16 C 4.293973 5.035481 3.961890 4.894572 2.157545 17 O 4.678183 5.594368 4.207058 5.054510 2.741723 18 O 4.393969 4.970482 3.894081 5.183663 3.159343 19 C 5.145875 6.155250 4.868997 5.246481 2.751164 20 H 5.912094 6.869384 5.738063 6.043794 2.228983 21 H 4.463936 5.501710 4.351463 4.403945 3.043536 22 H 5.754164 6.802933 5.342894 5.773125 3.773133 16 17 18 19 20 16 C 0.000000 17 O 1.380819 0.000000 18 O 1.205553 2.177322 0.000000 19 C 2.465109 1.444892 3.516607 0.000000 20 H 2.773080 2.099506 3.892601 1.091106 0.000000 21 H 2.822404 2.092676 3.896212 1.098871 1.821719 22 H 3.285627 1.987735 4.161858 1.099670 1.803289 21 22 21 H 0.000000 22 H 1.802330 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388382 0.8730967 0.7147381 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.2694024958 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000315 -0.000139 -0.000358 Rot= 1.000000 -0.000069 -0.000061 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198232996044 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.05D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.08D-07 Max=3.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.21D-07 Max=7.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.76D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=1.81D-08 NDo= 69 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 0.000046765 -0.000005146 0.000171455 2 6 -0.000151039 0.000055863 0.000207206 3 6 -0.000191190 0.000135236 -0.000234242 4 6 -0.000058207 0.000020784 -0.000162700 5 6 -0.000018953 -0.000046767 0.000183661 6 1 0.000021836 -0.000001100 0.000022352 7 1 -0.000020546 -0.000001000 0.000036700 8 1 -0.000023157 0.000006571 -0.000053617 9 8 -0.000043286 -0.000001069 0.000132083 10 8 -0.000007882 -0.000288058 0.000276954 11 6 0.000409803 -0.000224377 -0.000267605 12 1 0.000026380 -0.000012593 -0.000024359 13 1 0.000087569 -0.000037764 -0.000056474 14 1 0.000030220 0.000041417 -0.000022964 15 1 0.000010240 -0.000018717 -0.000016759 16 6 -0.000039669 0.000086344 -0.000074299 17 8 -0.000005208 0.000047005 -0.000002802 18 8 0.000038612 0.000188258 -0.000110762 19 6 -0.000086487 0.000043902 -0.000006873 20 1 -0.000020324 -0.000003469 0.000006808 21 1 -0.000009998 0.000016717 -0.000007713 22 1 0.000004522 -0.000002036 0.000003952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409803 RMS 0.000113214 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 = 0.000000015 at pt 13 Maximum DWI gradient std dev = 0.041203148 at pt 72 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 = 0.17562 NET REACTION COORDINATE UP TO THIS POINT = 7.73929 # 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 0.625669 0.775007 -1.008239 2 6 0 1.169181 2.024272 -0.317836 3 6 0 -0.019725 2.390847 0.184081 4 6 0 -0.777345 1.207808 -0.422706 5 6 0 1.155716 -0.559646 -0.552581 6 1 0 0.664221 0.814384 -2.117938 7 1 0 2.171484 2.381286 -0.294769 8 1 0 -0.404234 3.172069 0.797500 9 8 0 1.006014 -1.619645 -1.119346 10 8 0 1.861742 -0.429675 0.608220 11 6 0 2.329969 -1.655848 1.239816 12 1 0 3.158469 -1.304477 1.863973 13 1 0 1.505990 -2.052533 1.843223 14 1 0 2.657296 -2.383346 0.489309 15 1 0 -1.498228 1.502205 -1.213261 16 6 0 -1.450834 0.303496 0.581083 17 8 0 -2.144974 -0.799984 0.126046 18 8 0 -1.498173 0.467406 1.774467 19 6 0 -2.145953 -1.165697 -1.271843 20 1 0 -2.530478 -0.351629 -1.888289 21 1 0 -1.140217 -1.486984 -1.576449 22 1 0 -2.835806 -2.022022 -1.281296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527326 0.000000 3 C 2.109289 1.341564 0.000000 4 C 1.580700 2.113427 1.530281 0.000000 5 C 1.506609 2.594594 3.260328 2.622496 0.000000 6 H 1.111066 2.226922 2.872683 2.259802 2.140062 7 H 2.340665 1.064238 2.242941 3.176320 3.122071 8 H 3.172901 2.244336 1.065100 2.342315 4.264019 9 O 2.427214 3.734591 4.339943 3.414698 1.211293 10 O 2.364757 2.712761 3.416892 3.272451 1.364853 11 C 3.723902 4.161368 4.797017 4.540914 2.406910 12 H 4.357629 4.449508 5.155421 5.199145 3.225760 13 H 4.111056 4.626440 4.982386 4.580161 2.844518 14 H 4.042939 4.721553 5.482018 5.052219 2.581891 15 H 2.254282 2.861714 2.219960 1.109647 3.425075 16 C 2.657092 3.260920 2.561780 1.509623 2.970574 17 O 3.382849 4.376879 3.834248 2.490536 3.378291 18 O 3.514083 3.730461 2.900821 2.428036 3.676019 19 C 3.393775 4.698525 4.391988 2.868387 3.433023 20 H 3.464832 4.668907 4.256733 2.766450 3.926246 21 H 2.925376 4.387065 4.403697 2.953761 2.679472 22 H 4.458671 5.774138 5.436088 3.925078 4.312983 6 7 8 9 10 6 H 0.000000 7 H 2.837423 0.000000 8 H 3.898725 2.907355 0.000000 9 O 2.653018 4.248022 5.350105 0.000000 10 O 3.227022 2.968641 4.259464 2.265565 0.000000 11 C 4.489016 4.321865 5.565994 2.705515 1.456588 12 H 5.154266 4.383965 5.819767 3.692233 2.005915 13 H 4.961711 4.967156 5.660296 3.035488 2.070135 14 H 4.582091 4.853093 6.350637 2.428527 2.112789 15 H 2.442892 3.883708 2.833448 4.003248 4.282446 16 C 3.466869 4.266792 3.061196 3.553313 3.392851 17 O 3.941221 5.378603 4.388421 3.485910 4.052579 18 O 4.466224 4.627208 3.076747 4.359000 3.667958 19 C 3.540293 5.672391 5.111944 3.188137 4.487536 20 H 3.408581 5.667148 4.914349 3.834828 5.052746 21 H 2.974139 5.251055 5.280538 2.198374 3.860368 22 H 4.582069 6.740572 6.100207 3.866227 5.307806 11 12 13 14 15 11 C 0.000000 12 H 1.095193 0.000000 13 H 1.095628 1.814031 0.000000 14 H 1.095289 1.817920 1.807769 0.000000 15 H 5.535880 6.247532 5.568085 5.938403 0.000000 16 C 4.308994 5.047480 3.985809 4.909611 2.158430 17 O 4.690213 5.603696 4.224584 5.069595 2.740821 18 O 4.410071 4.983161 3.921710 5.200610 3.161855 19 C 5.155827 6.163561 4.881270 5.258852 2.746030 20 H 5.925366 6.881243 5.754157 6.057544 2.226635 21 H 4.472365 5.508949 4.360782 4.414966 3.032380 22 H 5.759802 6.807270 5.349275 5.782713 3.770136 16 17 18 19 20 16 C 0.000000 17 O 1.380782 0.000000 18 O 1.205517 2.177595 0.000000 19 C 2.464762 1.444936 3.516624 0.000000 20 H 2.773557 2.099328 3.892589 1.091133 0.000000 21 H 2.820860 2.092844 3.895691 1.098870 1.821840 22 H 3.285520 1.987772 4.162235 1.099673 1.803297 21 22 21 H 0.000000 22 H 1.802333 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1400399 0.8717022 0.7128013 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1728114660 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000319 -0.000176 -0.000333 Rot= 1.000000 -0.000071 -0.000058 -0.000062 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198277309046 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.67D-04 Max=3.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.11D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.06D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.12D-07 Max=3.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.22D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.81D-08 NDo= 69 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 0.000047403 0.000001681 0.000137374 2 6 -0.000120274 0.000043797 0.000179862 3 6 -0.000130166 0.000082320 -0.000162213 4 6 -0.000031837 0.000006470 -0.000122717 5 6 0.000005797 -0.000033935 0.000137686 6 1 0.000017893 0.000000411 0.000019882 7 1 -0.000018640 -0.000001077 0.000030087 8 1 -0.000015517 -0.000000341 -0.000040302 9 8 -0.000055957 -0.000003297 0.000121053 10 8 0.000091794 -0.000216258 0.000162897 11 6 0.000324261 -0.000171970 -0.000216634 12 1 0.000017165 -0.000012303 -0.000014418 13 1 0.000070301 -0.000024323 -0.000054717 14 1 0.000024390 0.000040492 -0.000009796 15 1 0.000011886 -0.000015113 -0.000010707 16 6 -0.000051639 0.000068228 -0.000063671 17 8 -0.000057879 0.000053651 -0.000004415 18 8 -0.000032715 0.000170308 -0.000097060 19 6 -0.000076898 0.000009828 0.000000466 20 1 -0.000017149 -0.000010059 0.000006222 21 1 -0.000010233 0.000013869 -0.000003701 22 1 0.000008012 -0.000002376 0.000004823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324261 RMS 0.000088516 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 = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.051268294 at pt 72 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 = 0.17545 NET REACTION COORDINATE UP TO THIS POINT = 7.91474 # 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 0.627853 0.774644 -1.003558 2 6 0 1.166931 2.025121 -0.312000 3 6 0 -0.025554 2.393846 0.179737 4 6 0 -0.778564 1.207656 -0.426625 5 6 0 1.156115 -0.560677 -0.548128 6 1 0 0.672002 0.814550 -2.113285 7 1 0 2.169185 2.381829 -0.282554 8 1 0 -0.414457 3.177683 0.786992 9 8 0 1.004066 -1.619927 -1.115885 10 8 0 1.865103 -0.433657 0.611136 11 6 0 2.342300 -1.661633 1.232752 12 1 0 3.167429 -1.308742 1.860528 13 1 0 1.521367 -2.070745 1.831901 14 1 0 2.676083 -2.379691 0.476027 15 1 0 -1.496674 1.497355 -1.221222 16 6 0 -1.453011 0.305824 0.578827 17 8 0 -2.147185 -0.798401 0.125854 18 8 0 -1.499930 0.472140 1.771884 19 6 0 -2.148652 -1.165720 -1.271641 20 1 0 -2.538755 -0.354147 -1.887911 21 1 0 -1.141893 -1.482090 -1.577988 22 1 0 -2.834055 -2.025640 -1.278908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527269 0.000000 3 C 2.109252 1.341560 0.000000 4 C 1.580620 2.113372 1.530277 0.000000 5 C 1.506506 2.596579 3.264251 2.623880 0.000000 6 H 1.111321 2.225997 2.870315 2.259092 2.139003 7 H 2.340640 1.064247 2.242931 3.176266 3.123329 8 H 3.172866 2.244320 1.065084 2.342317 4.269025 9 O 2.426546 3.736192 4.341558 3.412928 1.211395 10 O 2.366013 2.717575 3.428625 3.280219 1.364804 11 C 3.725031 4.166522 4.812742 4.552598 2.406381 12 H 4.358088 4.453820 5.170045 5.209049 3.225927 13 H 4.115147 4.636599 5.005515 4.597666 2.842226 14 H 4.041565 4.722382 5.493022 5.061465 2.582249 15 H 2.254618 2.863566 2.220490 1.109500 3.424302 16 C 2.655886 3.257860 2.560614 1.509673 2.971260 17 O 3.383914 4.375769 3.833361 2.490506 3.379726 18 O 3.510277 3.723771 2.898563 2.427920 3.674743 19 C 3.397920 4.700581 4.391418 2.867770 3.436718 20 H 3.476155 4.677234 4.259438 2.769992 3.935700 21 H 2.924862 4.385650 4.399851 2.948284 2.681502 22 H 4.461190 5.775073 5.435732 3.925001 4.312959 6 7 8 9 10 6 H 0.000000 7 H 2.837163 0.000000 8 H 3.895690 2.907322 0.000000 9 O 2.651745 4.250411 5.352589 0.000000 10 O 3.225520 2.969531 4.274237 2.265220 0.000000 11 C 4.485236 4.321540 5.587253 2.703462 1.456725 12 H 5.150409 4.382877 5.840411 3.692696 2.005693 13 H 4.960931 4.971519 5.690803 3.026595 2.070864 14 H 4.574282 4.848141 6.366517 2.430446 2.112579 15 H 2.442367 3.886119 2.833305 3.997780 4.288110 16 C 3.467268 4.262872 3.060965 3.552153 3.399671 17 O 3.945018 5.376961 4.387333 3.485284 4.057954 18 O 4.464199 4.618445 3.077048 4.357287 3.673044 19 C 3.547665 5.675132 5.109849 3.189074 4.493439 20 H 3.424268 5.676922 4.913407 3.840548 5.064141 21 H 2.975116 5.250835 5.275963 2.199473 3.864389 22 H 4.588606 6.741730 6.098932 3.862947 5.309309 11 12 13 14 15 11 C 0.000000 12 H 1.095204 0.000000 13 H 1.095575 1.814107 0.000000 14 H 1.095285 1.818019 1.807542 0.000000 15 H 5.544269 6.255015 5.582245 5.943403 0.000000 16 C 4.324684 5.059451 4.008141 4.926659 2.159126 17 O 4.703814 5.613791 4.241194 5.087928 2.740122 18 O 4.427910 4.996362 3.949443 5.220275 3.163820 19 C 5.165904 6.171843 4.890816 5.273152 2.742186 20 H 5.939087 6.893662 5.767868 6.073349 2.226761 21 H 4.480189 5.515768 4.366556 4.427370 3.021630 22 H 5.765032 6.810859 5.352464 5.793684 3.768741 16 17 18 19 20 16 C 0.000000 17 O 1.380715 0.000000 18 O 1.205508 2.177758 0.000000 19 C 2.464465 1.444963 3.516600 0.000000 20 H 2.774742 2.099032 3.893072 1.091156 0.000000 21 H 2.818737 2.093112 3.894721 1.098864 1.821958 22 H 3.285450 1.987779 4.162467 1.099679 1.803324 21 22 21 H 0.000000 22 H 1.802306 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1414608 0.8699348 0.7105402 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.0537199758 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000331 -0.000201 -0.000291 Rot= 1.000000 -0.000072 -0.000050 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198311909374 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.67D-04 Max=3.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.13D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.07D-06 Max=3.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.16D-07 Max=3.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.22D-07 Max=7.30D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.78D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=1.81D-08 NDo= 69 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 0.000042537 0.000003540 0.000107424 2 6 -0.000090909 0.000028408 0.000153140 3 6 -0.000081817 0.000043268 -0.000103196 4 6 -0.000014377 -0.000001162 -0.000088472 5 6 0.000016985 -0.000027696 0.000101777 6 1 0.000014083 0.000001179 0.000017223 7 1 -0.000016343 -0.000001935 0.000024261 8 1 -0.000009781 -0.000003829 -0.000028283 9 8 -0.000072819 -0.000008827 0.000117980 10 8 0.000147907 -0.000150179 0.000071932 11 6 0.000262014 -0.000125974 -0.000170707 12 1 0.000008115 -0.000012709 -0.000009140 13 1 0.000058516 -0.000013445 -0.000051655 14 1 0.000020361 0.000039494 0.000001466 15 1 0.000011817 -0.000011431 -0.000006230 16 6 -0.000057218 0.000053175 -0.000052860 17 8 -0.000085165 0.000054006 -0.000010204 18 8 -0.000079304 0.000147094 -0.000084232 19 6 -0.000062331 -0.000009653 0.000001151 20 1 -0.000011985 -0.000012944 0.000004925 21 1 -0.000009547 0.000010018 -0.000000848 22 1 0.000009263 -0.000000399 0.000004548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262014 RMS 0.000071463 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 = 0.000000023 at pt 9 Maximum DWI gradient std dev = 0.062530559 at pt 143 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 = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 8.09008 # 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 0.630152 0.774275 -0.999081 2 6 0 1.165163 2.025560 -0.305928 3 6 0 -0.030512 2.395930 0.176704 4 6 0 -0.779397 1.207287 -0.430012 5 6 0 1.156842 -0.561677 -0.544081 6 1 0 0.679515 0.815013 -2.108780 7 1 0 2.167337 2.381971 -0.270471 8 1 0 -0.423375 3.181731 0.778825 9 8 0 1.001022 -1.620580 -1.111644 10 8 0 1.870862 -0.436868 0.612322 11 6 0 2.354769 -1.666431 1.225808 12 1 0 3.174994 -1.312098 1.859212 13 1 0 1.535349 -2.087438 1.818671 14 1 0 2.696644 -2.375298 0.464081 15 1 0 -1.494593 1.493250 -1.228419 16 6 0 -1.455848 0.308049 0.576505 17 8 0 -2.150511 -0.796496 0.125357 18 8 0 -1.503357 0.477076 1.769172 19 6 0 -2.151217 -1.166330 -1.271491 20 1 0 -2.546007 -0.357538 -1.888452 21 1 0 -1.143288 -1.478332 -1.578453 22 1 0 -2.832422 -2.029594 -1.276663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527224 0.000000 3 C 2.109197 1.341545 0.000000 4 C 1.580559 2.113358 1.530296 0.000000 5 C 1.506385 2.598189 3.267534 2.625123 0.000000 6 H 1.111543 2.225209 2.868252 2.258443 2.138083 7 H 2.340619 1.064255 2.242922 3.176252 3.124265 8 H 3.172809 2.244298 1.065070 2.342321 4.273204 9 O 2.426014 3.737707 4.342378 3.410476 1.211479 10 O 2.367033 2.721166 3.439437 3.288400 1.364796 11 C 3.725786 4.170393 4.826277 4.563222 2.405830 12 H 4.358785 4.457265 5.182235 5.217764 3.226745 13 H 4.116857 4.644106 5.024795 4.611924 2.837924 14 H 4.041169 4.722912 5.503142 5.071211 2.583912 15 H 2.254787 2.865074 2.220977 1.109385 3.423617 16 C 2.655415 3.255492 2.559427 1.509732 2.972925 17 O 3.385818 4.375352 3.832573 2.490690 3.382583 18 O 3.507622 3.718177 2.896071 2.427702 3.675161 19 C 3.402376 4.703068 4.391395 2.867757 3.440636 20 H 3.487114 4.685758 4.263118 2.774281 3.944629 21 H 2.924892 4.384692 4.396448 2.943447 2.683426 22 H 4.464095 5.776442 5.435829 3.925446 4.313430 6 7 8 9 10 6 H 0.000000 7 H 2.836961 0.000000 8 H 3.893068 2.907306 0.000000 9 O 2.651369 4.253031 5.353968 0.000000 10 O 3.223493 2.968682 4.287832 2.264917 0.000000 11 C 4.481463 4.320132 5.605582 2.701557 1.456831 12 H 5.147521 4.381446 5.857473 3.694225 2.005374 13 H 4.957978 4.973887 5.716820 3.014997 2.071770 14 H 4.567988 4.842658 6.380765 2.434675 2.112203 15 H 2.441677 3.888087 2.833285 3.992201 4.294179 16 C 3.468074 4.259811 3.060226 3.550445 3.409278 17 O 3.949351 5.376164 4.385921 3.484458 4.066682 18 O 4.462919 4.611156 3.076086 4.355591 3.682248 19 C 3.555251 5.678238 5.108313 3.188809 4.500886 20 H 3.439100 5.686685 4.913894 3.844492 5.076307 21 H 2.977127 5.250999 5.271738 2.199139 3.869010 22 H 4.595423 6.743287 6.098069 3.858733 5.312807 11 12 13 14 15 11 C 0.000000 12 H 1.095226 0.000000 13 H 1.095529 1.814175 0.000000 14 H 1.095262 1.818131 1.807314 0.000000 15 H 5.551973 6.261668 5.593446 5.949512 0.000000 16 C 4.340618 5.070987 4.028473 4.945319 2.159619 17 O 4.718615 5.624331 4.256690 5.109038 2.739685 18 O 4.446909 5.009612 3.976546 5.242071 3.165161 19 C 5.175955 6.179892 4.897786 5.289194 2.739776 20 H 5.952262 6.905507 5.778649 6.090252 2.228571 21 H 4.487278 5.522023 4.368817 4.440898 3.012679 22 H 5.770719 6.814511 5.353678 5.806916 3.768626 16 17 18 19 20 16 C 0.000000 17 O 1.380620 0.000000 18 O 1.205522 2.177825 0.000000 19 C 2.464228 1.444978 3.516552 0.000000 20 H 2.776233 2.098697 3.893831 1.091167 0.000000 21 H 2.816504 2.093411 3.893568 1.098859 1.822059 22 H 3.285386 1.987761 4.162562 1.099678 1.803355 21 22 21 H 0.000000 22 H 1.802260 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1431048 0.8679246 0.7080890 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9232138301 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000353 -0.000202 -0.000246 Rot= 1.000000 -0.000072 -0.000040 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198339783338 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.67D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.14D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.08D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.19D-07 Max=3.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.22D-07 Max=7.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.78D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=1.82D-08 NDo= 69 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 0.000034946 0.000001003 0.000083068 2 6 -0.000063841 0.000013660 0.000125700 3 6 -0.000049144 0.000018894 -0.000059565 4 6 -0.000005120 -0.000004181 -0.000060719 5 6 0.000019023 -0.000027290 0.000077782 6 1 0.000010711 0.000001155 0.000014232 7 1 -0.000013255 -0.000002701 0.000019039 8 1 -0.000006205 -0.000004233 -0.000018273 9 8 -0.000087773 -0.000012183 0.000123112 10 8 0.000167166 -0.000098489 0.000008606 11 6 0.000221052 -0.000088958 -0.000133225 12 1 -0.000000699 -0.000013543 -0.000008643 13 1 0.000052523 -0.000005157 -0.000048320 14 1 0.000017202 0.000038527 0.000010344 15 1 0.000010217 -0.000008026 -0.000003596 16 6 -0.000057300 0.000041137 -0.000042391 17 8 -0.000092942 0.000050196 -0.000018896 18 8 -0.000102595 0.000120069 -0.000072638 19 6 -0.000046989 -0.000015326 -0.000002048 20 1 -0.000007135 -0.000011175 0.000002319 21 1 -0.000006960 0.000005893 0.000000687 22 1 0.000007116 0.000000725 0.000003426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221052 RMS 0.000060381 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 = 0.000000007 at pt 29 Maximum DWI gradient std dev = 0.074075448 at pt 190 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 = 0.17540 NET REACTION COORDINATE UP TO THIS POINT = 8.26547 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001443 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095010 0.879410 -1.259236 2 6 0 1.172318 2.118326 -0.573013 3 6 0 0.094961 2.087860 0.307707 4 6 0 -0.776126 1.119910 -0.255380 5 6 0 1.265065 -0.453361 -0.636935 6 1 0 1.246124 0.848531 -2.344592 7 1 0 1.850621 2.923685 -0.797898 8 1 0 -0.033228 2.575511 1.262913 9 8 0 0.940882 -1.523173 -1.111643 10 8 0 1.939161 -0.357448 0.554836 11 6 0 2.135244 -1.596301 1.295038 12 1 0 2.941279 -1.333607 1.988357 13 1 0 1.203479 -1.829461 1.821650 14 1 0 2.420260 -2.410060 0.619566 15 1 0 -1.166367 1.214923 -1.270702 16 6 0 -1.560810 0.255282 0.663505 17 8 0 -2.265220 -0.822760 0.169822 18 8 0 -1.669045 0.419797 1.857446 19 6 0 -2.180683 -1.200673 -1.223071 20 1 0 -2.567318 -0.404608 -1.861359 21 1 0 -1.150099 -1.487170 -1.477508 22 1 0 -2.837217 -2.081925 -1.257756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418376 0.000000 3 C 2.217152 1.391867 0.000000 4 C 2.136988 2.212274 1.418727 0.000000 5 C 1.480694 2.574152 2.952845 2.605230 0.000000 6 H 1.096260 2.180898 3.145760 2.920265 2.147411 7 H 2.227743 1.076695 2.236807 3.232295 3.431213 8 H 3.242055 2.243431 1.080118 2.230669 3.803821 9 O 2.412041 3.688387 3.971107 3.266066 1.214471 10 O 2.352289 2.826579 3.072731 3.195593 1.372561 11 C 3.706150 4.267938 4.325577 4.272900 2.407498 12 H 4.342006 4.648191 4.757368 4.987304 3.236771 13 H 4.103853 4.617402 4.343528 4.114812 2.818170 14 H 4.013327 4.846223 5.073022 4.841807 2.596525 15 H 2.286160 2.602374 2.200987 1.091877 3.016072 16 C 3.337642 3.531274 2.495298 1.485820 3.190437 17 O 4.028739 4.584589 3.749824 2.484385 3.640086 18 O 4.191057 4.106759 2.880250 2.398228 3.948841 19 C 3.880493 4.762451 4.282089 2.879985 3.574243 20 H 3.927328 4.691471 4.243227 2.848103 4.023524 21 H 3.269382 4.383073 4.185452 2.903501 2.758322 22 H 4.922593 5.846995 5.332490 3.937588 4.457169 6 7 8 9 10 6 H 0.000000 7 H 2.657808 0.000000 8 H 4.199202 2.813726 0.000000 9 O 2.690411 4.549792 4.835971 0.000000 10 O 3.215800 3.550149 3.604711 2.265530 0.000000 11 C 4.473773 4.989154 4.701842 2.687744 1.456401 12 H 5.139040 5.203584 4.965397 3.694256 2.003026 13 H 4.952881 5.465640 4.609274 2.960909 2.076744 14 H 4.558864 5.548200 5.593694 2.443812 2.109232 15 H 2.666008 3.499375 3.091021 3.458752 3.930552 16 C 4.156858 4.570988 2.841876 3.545774 3.554862 17 O 4.630878 5.649113 4.210093 3.523041 4.247537 18 O 5.132168 5.070341 2.770644 4.404809 3.914084 19 C 4.147295 5.782950 5.005122 3.140158 4.565643 20 H 4.043045 5.632643 5.006375 3.757755 5.113567 21 H 3.456764 5.377902 5.026200 2.123053 3.866551 22 H 5.142223 6.873385 5.992315 3.821987 5.391947 11 12 13 14 15 11 C 0.000000 12 H 1.095167 0.000000 13 H 1.095386 1.814831 0.000000 14 H 1.095308 1.817636 1.806283 0.000000 15 H 5.038516 5.830028 4.944399 5.438521 0.000000 16 C 4.181867 4.954655 3.650855 4.791127 2.194915 17 O 4.607447 5.538562 3.971631 4.967445 2.726672 18 O 4.342070 4.934233 3.648539 5.124730 3.266530 19 C 5.012448 6.046937 4.595461 5.101628 2.620345 20 H 5.787665 6.784393 5.460189 5.920537 2.221355 21 H 4.300280 5.364250 4.067055 4.242276 2.710045 22 H 5.610522 6.669951 5.086620 5.592233 3.696095 16 17 18 19 20 16 C 0.000000 17 O 1.379164 0.000000 18 O 1.210072 2.178864 0.000000 19 C 2.462360 1.445723 3.518137 0.000000 20 H 2.797043 2.095664 3.913572 1.091153 0.000000 21 H 2.790835 2.097292 3.876564 1.099510 1.824223 22 H 3.283747 1.987625 4.162658 1.099475 1.802935 21 22 21 H 0.000000 22 H 1.802329 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1320917 0.8209202 0.7128354 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4519925662 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000918 -0.002160 0.001118 Rot= 0.999999 0.001134 0.000595 0.000068 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.143143952759 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.68D-04 Max=6.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=2.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.34D-05 Max=3.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.20D-06 Max=5.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.13D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.42D-07 Max=2.55D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=6.95D-08 Max=8.62D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-08 Max=1.05D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.48D-08 NDo= 69 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 0.006507707 0.001086975 -0.001549856 2 6 -0.000201756 -0.001038386 -0.002601880 3 6 -0.001352012 -0.002380811 0.000472896 4 6 -0.003025839 0.001938394 0.002489312 5 6 -0.000562915 0.000393285 -0.000392209 6 1 0.001085267 -0.000005129 0.000018570 7 1 -0.000548119 0.000234716 -0.000365306 8 1 0.000328362 -0.000435609 0.000169930 9 8 -0.000269139 0.000313619 0.000003514 10 8 -0.000285136 0.000149549 -0.000142519 11 6 -0.000104382 0.000084406 -0.000101086 12 1 -0.000005949 0.000010613 -0.000012775 13 1 -0.000004327 -0.000000360 -0.000004546 14 1 -0.000007074 0.000010391 -0.000011340 15 1 0.000626831 -0.000632780 0.000068847 16 6 -0.001710614 0.000776870 0.000620669 17 8 0.000002244 -0.000150208 0.000173005 18 8 -0.000433918 -0.000461563 0.001094661 19 6 -0.000032958 0.000085892 0.000049916 20 1 -0.000000072 0.000007729 0.000003848 21 1 -0.000002948 0.000005302 0.000011139 22 1 -0.000003255 0.000007106 0.000005209 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507707 RMS 0.001167561 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 = 0.000000830 at pt 1 Maximum DWI gradient std dev = 0.021114188 at pt 27 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 = 0.17600 NET REACTION COORDINATE UP TO THIS POINT = 0.17600 # 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 1.111094 0.882000 -1.262984 2 6 0 1.171534 2.115759 -0.579207 3 6 0 0.091825 2.081966 0.308664 4 6 0 -0.783506 1.124609 -0.248770 5 6 0 1.263704 -0.452408 -0.637845 6 1 0 1.278140 0.848321 -2.345767 7 1 0 1.835836 2.932239 -0.809263 8 1 0 -0.023792 2.563330 1.269289 9 8 0 0.940375 -1.522626 -1.111665 10 8 0 1.938637 -0.357184 0.554570 11 6 0 2.134990 -1.596082 1.294782 12 1 0 2.941087 -1.333291 1.987974 13 1 0 1.203340 -1.829452 1.821504 14 1 0 2.420047 -2.409750 0.619245 15 1 0 -1.149972 1.197073 -1.274610 16 6 0 -1.565000 0.257205 0.665028 17 8 0 -2.265216 -0.823032 0.170144 18 8 0 -1.669855 0.418944 1.859487 19 6 0 -2.180769 -1.200458 -1.222948 20 1 0 -2.567320 -0.404392 -1.861249 21 1 0 -1.150168 -1.487015 -1.477205 22 1 0 -2.837321 -2.081699 -1.257600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411866 0.000000 3 C 2.224613 1.398295 0.000000 4 C 2.162636 2.216698 1.411902 0.000000 5 C 1.481463 2.570490 2.948260 2.613318 0.000000 6 H 1.096110 2.176809 3.158358 2.953661 2.146882 7 H 2.221395 1.077433 2.239263 3.231506 3.436940 8 H 3.244572 2.246345 1.080685 2.225216 3.793347 9 O 2.415423 3.684399 3.966164 3.274783 1.214254 10 O 2.350300 2.826543 3.069306 3.201738 1.373483 11 C 3.705593 4.268237 4.321457 4.278122 2.408771 12 H 4.338792 4.649482 4.754194 4.991682 3.237977 13 H 4.107864 4.618346 4.338588 4.118260 2.819271 14 H 4.011453 4.845131 5.068786 4.848494 2.597805 15 H 2.282942 2.591710 2.198147 1.091740 2.992005 16 C 3.356944 3.534256 2.490345 1.482616 3.194150 17 O 4.044806 4.583588 3.743507 2.482793 3.639161 18 O 4.206890 4.110950 2.876493 2.393392 3.949898 19 C 3.895458 4.759164 4.276076 2.882240 3.572999 20 H 3.942519 4.687625 4.238107 2.849549 4.021912 21 H 3.281985 4.379119 4.179653 2.909308 2.757121 22 H 4.936954 5.843782 5.326273 3.939074 4.456130 6 7 8 9 10 6 H 0.000000 7 H 2.648506 0.000000 8 H 4.207721 2.813306 0.000000 9 O 2.694158 4.554023 4.826344 0.000000 10 O 3.209588 3.562431 3.590452 2.265198 0.000000 11 C 4.467985 5.002218 4.686330 2.687654 1.456481 12 H 5.128951 5.219278 4.948805 3.694111 2.003082 13 H 4.954009 5.476741 4.594271 2.960873 2.076862 14 H 4.550854 5.560466 5.579106 2.443863 2.109257 15 H 2.676702 3.484594 3.099413 3.434074 3.911665 16 C 4.183031 4.571108 2.838778 3.549836 3.558812 17 O 4.656029 5.646231 4.207083 3.522539 4.247020 18 O 5.153562 5.072352 2.766992 4.405762 3.914894 19 C 4.174000 5.777840 5.002988 3.139700 4.565106 20 H 4.073281 5.623839 5.007712 3.757160 5.112931 21 H 3.479206 5.375144 5.021678 2.122559 3.865921 22 H 5.167799 6.868696 5.989775 3.821628 5.391445 11 12 13 14 15 11 C 0.000000 12 H 1.095156 0.000000 13 H 1.095385 1.814843 0.000000 14 H 1.095292 1.817599 1.806252 0.000000 15 H 5.019409 5.812397 4.927865 5.416723 0.000000 16 C 4.185831 4.958294 3.654487 4.795345 2.194949 17 O 4.606976 5.538092 3.971241 4.966997 2.722482 18 O 4.342357 4.934331 3.648558 5.125135 3.270830 19 C 5.012111 6.046576 4.595271 5.101330 2.610243 20 H 5.787260 6.783946 5.459976 5.920147 2.217592 21 H 4.299776 5.363718 4.066663 4.241813 2.691723 22 H 5.610200 6.669622 5.086398 5.591965 3.687518 16 17 18 19 20 16 C 0.000000 17 O 1.379176 0.000000 18 O 1.209911 2.179642 0.000000 19 C 2.463414 1.445782 3.519218 0.000000 20 H 2.797219 2.095968 3.914997 1.091133 0.000000 21 H 2.793484 2.097132 3.877662 1.099500 1.824248 22 H 3.284170 1.987460 4.163222 1.099476 1.802956 21 22 21 H 0.000000 22 H 1.802320 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1323060 0.8195966 0.7124836 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3878527710 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000438 -0.000212 -0.000110 Rot= 1.000000 0.000022 0.000037 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.143958883430 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.71D-04 Max=6.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.41D-04 Max=1.94D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.47D-05 Max=3.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.48D-06 Max=5.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.51D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.40D-07 Max=2.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=6.61D-08 Max=8.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.01D-08 Max=1.05D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.71D-08 NDo= 69 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 0.012585376 0.001989275 -0.002916461 2 6 -0.000551395 -0.001933755 -0.004922881 3 6 -0.002443066 -0.004563088 0.000838554 4 6 -0.005809849 0.003659125 0.004886088 5 6 -0.000980397 0.000741470 -0.000768641 6 1 0.002113228 -0.000011476 -0.000002333 7 1 -0.001029526 0.000500362 -0.000725926 8 1 0.000628138 -0.000818291 0.000362535 9 8 -0.000549131 0.000595762 -0.000014328 10 8 -0.000571438 0.000279437 -0.000287215 11 6 -0.000202133 0.000172870 -0.000205106 12 1 -0.000012314 0.000021425 -0.000025449 13 1 -0.000008926 0.000000175 -0.000009038 14 1 -0.000014064 0.000020701 -0.000021671 15 1 0.001113822 -0.001179130 -0.000038350 16 6 -0.003325155 0.001499793 0.001223959 17 8 0.000000940 -0.000277047 0.000338279 18 8 -0.000863449 -0.000908121 0.002147135 19 6 -0.000067869 0.000169731 0.000102829 20 1 0.000000340 0.000015604 0.000007339 21 1 -0.000005688 0.000009856 0.000020427 22 1 -0.000007444 0.000015322 0.000010253 ------------------------------------------------------------------- Cartesian Forces: Max 0.012585376 RMS 0.002244038 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 = 0.000001497 at pt 18 Maximum DWI gradient std dev = 0.011769358 at pt 15 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 = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 0.35195 # 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 1.127229 0.884528 -1.266617 2 6 0 1.170732 2.113255 -0.585487 3 6 0 0.088739 2.076097 0.309669 4 6 0 -0.790867 1.129265 -0.242357 5 6 0 1.262519 -0.451480 -0.638844 6 1 0 1.310674 0.848121 -2.346505 7 1 0 1.820688 2.940680 -0.820670 8 1 0 -0.014285 2.551157 1.275431 9 8 0 0.939831 -1.522053 -1.111687 10 8 0 1.938079 -0.356917 0.554289 11 6 0 2.134727 -1.595854 1.294514 12 1 0 2.940890 -1.332956 1.987575 13 1 0 1.203200 -1.829441 1.821358 14 1 0 2.419829 -2.409431 0.618915 15 1 0 -1.133996 1.179410 -1.277574 16 6 0 -1.569284 0.259134 0.666611 17 8 0 -2.265220 -0.823298 0.170475 18 8 0 -1.670701 0.418059 1.861575 19 6 0 -2.180861 -1.200235 -1.222813 20 1 0 -2.567309 -0.404155 -1.861130 21 1 0 -1.150249 -1.486860 -1.476891 22 1 0 -2.837444 -2.081454 -1.257436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405561 0.000000 3 C 2.232258 1.404776 0.000000 4 C 2.188172 2.221226 1.405322 0.000000 5 C 1.482336 2.566932 2.943821 2.621517 0.000000 6 H 1.095964 2.172862 3.171168 2.987131 2.146483 7 H 2.215292 1.078140 2.241611 3.230463 3.442581 8 H 3.246955 2.249232 1.081200 2.220031 3.782924 9 O 2.418833 3.680444 3.961224 3.283373 1.214016 10 O 2.348268 2.826599 3.065853 3.207885 1.374369 11 C 3.704961 4.268628 4.317315 4.283380 2.410023 12 H 4.335478 4.650858 4.750976 4.996112 3.239137 13 H 4.111811 4.619396 4.333643 4.121791 2.820442 14 H 4.009515 4.844122 5.064541 4.855175 2.599018 15 H 2.280398 2.581244 2.195101 1.091753 2.968343 16 C 3.376340 3.537401 2.485519 1.479623 3.198170 17 O 4.060864 4.582640 3.737244 2.481260 3.638433 18 O 4.222747 4.115282 2.872826 2.388818 3.951199 19 C 3.910449 4.755899 4.270122 2.884432 3.571907 20 H 3.957747 4.683756 4.233038 2.850886 4.020424 21 H 3.294632 4.375201 4.173913 2.915019 2.756045 22 H 4.951340 5.840597 5.320113 3.940505 4.455241 6 7 8 9 10 6 H 0.000000 7 H 2.639525 0.000000 8 H 4.215955 2.812916 0.000000 9 O 2.698153 4.558135 4.816608 0.000000 10 O 3.203180 3.574694 3.576125 2.264844 0.000000 11 C 4.461962 5.015254 4.670795 2.687569 1.456561 12 H 5.118492 5.234984 4.932194 3.693972 2.003145 13 H 4.954996 5.487774 4.579296 2.960846 2.076978 14 H 4.542642 5.572707 5.564473 2.443935 2.109283 15 H 2.688638 3.470013 3.106972 3.409718 3.892771 16 C 4.209505 4.571062 2.835852 3.553959 3.562826 17 O 4.681437 5.643098 4.204115 3.522010 4.246475 18 O 5.175084 5.074234 2.763582 4.406722 3.915722 19 C 4.201103 5.772460 5.000822 3.139209 4.564531 20 H 4.103966 5.614713 5.008974 3.756513 5.112241 21 H 3.502072 5.372170 5.017098 2.122038 3.865260 22 H 5.193781 6.863730 5.987214 3.821253 5.390918 11 12 13 14 15 11 C 0.000000 12 H 1.095148 0.000000 13 H 1.095386 1.814853 0.000000 14 H 1.095274 1.817563 1.806224 0.000000 15 H 5.000228 5.794642 4.911115 5.395009 0.000000 16 C 4.189861 4.961992 3.658176 4.799639 2.194593 17 O 4.606500 5.537615 3.970854 4.966548 2.717969 18 O 4.342659 4.934440 3.648587 5.125558 3.274441 19 C 5.011761 6.046200 4.595079 5.101026 2.600315 20 H 5.786829 6.783470 5.459753 5.919739 2.214182 21 H 4.299260 5.363174 4.066267 4.241344 2.673759 22 H 5.609879 6.669295 5.086186 5.591706 3.679046 16 17 18 19 20 16 C 0.000000 17 O 1.379180 0.000000 18 O 1.209745 2.180422 0.000000 19 C 2.464489 1.445839 3.520311 0.000000 20 H 2.797406 2.096273 3.916437 1.091117 0.000000 21 H 2.796191 2.096972 3.878781 1.099486 1.824267 22 H 3.284591 1.987292 4.163783 1.099476 1.802984 21 22 21 H 0.000000 22 H 1.802312 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1325230 0.8182482 0.7121035 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3215454015 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000436 -0.000210 -0.000099 Rot= 1.000000 0.000021 0.000037 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.145253172029 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.77D-04 Max=6.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.44D-04 Max=1.72D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.56D-05 Max=3.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=5.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.63D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.27D-07 Max=2.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=5.93D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.25D-09 Max=1.01D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.71D-09 Max=1.95D-08 NDo= 69 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 0.017905467 0.002719679 -0.003992516 2 6 -0.000892056 -0.002657202 -0.007001326 3 6 -0.003324346 -0.006428281 0.001179007 4 6 -0.008171529 0.005080623 0.006784316 5 6 -0.001182716 0.001027827 -0.001175078 6 1 0.003051771 -0.000016603 0.000008630 7 1 -0.001470888 0.000726267 -0.001045246 8 1 0.000893858 -0.001148107 0.000515984 9 8 -0.000841575 0.000880990 -0.000033663 10 8 -0.000855322 0.000396142 -0.000436607 11 6 -0.000301183 0.000258566 -0.000303435 12 1 -0.000018720 0.000032443 -0.000037510 13 1 -0.000013194 0.000000978 -0.000013182 14 1 -0.000020588 0.000030318 -0.000031085 15 1 0.001495069 -0.001630643 -0.000069309 16 6 -0.004834316 0.002141691 0.001803786 17 8 -0.000010285 -0.000392181 0.000501635 18 8 -0.001284859 -0.001339950 0.003130282 19 6 -0.000104336 0.000255498 0.000158001 20 1 0.000001000 0.000024115 0.000011546 21 1 -0.000008947 0.000014402 0.000030386 22 1 -0.000012306 0.000023429 0.000015382 ------------------------------------------------------------------- Cartesian Forces: Max 0.017905467 RMS 0.003174702 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 = 0.000001902 at pt 14 Maximum DWI gradient std dev = 0.006836393 at pt 16 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 0.52791 # 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 1.143457 0.886964 -1.270137 2 6 0 1.169857 2.110851 -0.591830 3 6 0 0.085775 2.070270 0.310698 4 6 0 -0.798190 1.133816 -0.236180 5 6 0 1.261548 -0.450571 -0.639941 6 1 0 1.343900 0.847934 -2.346777 7 1 0 1.805135 2.949021 -0.832138 8 1 0 -0.004686 2.539011 1.281316 9 8 0 0.939236 -1.521441 -1.111716 10 8 0 1.937485 -0.356648 0.553986 11 6 0 2.134447 -1.595614 1.294234 12 1 0 2.940677 -1.332594 1.987161 13 1 0 1.203051 -1.829425 1.821212 14 1 0 2.419601 -2.409100 0.618578 15 1 0 -1.118667 1.162134 -1.279589 16 6 0 -1.573706 0.261078 0.668271 17 8 0 -2.265236 -0.823567 0.170827 18 8 0 -1.671599 0.417132 1.863736 19 6 0 -2.180961 -1.199996 -1.222664 20 1 0 -2.567293 -0.403888 -1.860995 21 1 0 -1.150343 -1.486698 -1.476555 22 1 0 -2.837585 -2.081188 -1.257265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399534 0.000000 3 C 2.240076 1.411183 0.000000 4 C 2.213593 2.225824 1.399077 0.000000 5 C 1.483270 2.563514 2.939523 2.629795 0.000000 6 H 1.095835 2.169122 3.184204 3.020744 2.146202 7 H 2.209466 1.078821 2.243763 3.229154 3.448137 8 H 3.249216 2.252010 1.081666 2.215179 3.772556 9 O 2.422234 3.676549 3.956266 3.291747 1.213763 10 O 2.346162 2.826782 3.062344 3.213995 1.375200 11 C 3.704220 4.269139 4.313131 4.288626 2.411246 12 H 4.332024 4.652344 4.747681 5.000555 3.240232 13 H 4.115672 4.620568 4.328692 4.125364 2.821690 14 H 4.007472 4.843233 5.060266 4.861795 2.600153 15 H 2.278818 2.571074 2.191895 1.091883 2.945401 16 C 3.395899 3.540714 2.480909 1.476865 3.202582 17 O 4.076944 4.581738 3.731100 2.479764 3.637949 18 O 4.238683 4.119752 2.869347 2.384560 3.952803 19 C 3.925482 4.752646 4.264262 2.886500 3.571004 20 H 3.973044 4.679849 4.228059 2.852067 4.019102 21 H 3.307324 4.371318 4.168247 2.920554 2.755122 22 H 4.965761 5.837430 5.314051 3.941826 4.454536 6 7 8 9 10 6 H 0.000000 7 H 2.630863 0.000000 8 H 4.223918 2.812516 0.000000 9 O 2.702418 4.562124 4.806752 0.000000 10 O 3.196527 3.586963 3.561724 2.264467 0.000000 11 C 4.455653 5.028281 4.655231 2.687495 1.456638 12 H 5.107584 5.250727 4.915558 3.693842 2.003211 13 H 4.955826 5.498756 4.564356 2.960831 2.077095 14 H 4.534174 5.584945 5.549792 2.444042 2.109305 15 H 2.702193 3.455690 3.113676 3.385959 3.874114 16 C 4.236430 4.570867 2.833130 3.558175 3.566947 17 O 4.707239 5.639705 4.201214 3.521446 4.245902 18 O 5.196849 5.076009 2.760467 4.407702 3.916588 19 C 4.228745 5.766785 4.998626 3.138672 4.563915 20 H 4.135272 5.605236 5.010163 3.755807 5.111496 21 H 3.525484 5.368959 5.012456 2.121474 3.864555 22 H 5.220307 6.858468 5.984642 3.820847 5.390358 11 12 13 14 15 11 C 0.000000 12 H 1.095142 0.000000 13 H 1.095387 1.814863 0.000000 14 H 1.095255 1.817527 1.806196 0.000000 15 H 4.981213 5.776988 4.894360 5.373648 0.000000 16 C 4.193987 4.965775 3.661947 4.804043 2.193882 17 O 4.606008 5.537121 3.970458 4.966095 2.713177 18 O 4.342978 4.934558 3.648621 5.126004 3.277385 19 C 5.011390 6.045803 4.594877 5.100713 2.590630 20 H 5.786367 6.782960 5.459514 5.919314 2.211103 21 H 4.298717 5.362604 4.065856 4.240862 2.656333 22 H 5.609547 6.668958 5.085974 5.591450 3.670737 16 17 18 19 20 16 C 0.000000 17 O 1.379174 0.000000 18 O 1.209575 2.181211 0.000000 19 C 2.465590 1.445896 3.521422 0.000000 20 H 2.797603 2.096585 3.917903 1.091104 0.000000 21 H 2.798971 2.096806 3.879925 1.099469 1.824287 22 H 3.285010 1.987118 4.164345 1.099478 1.803020 21 22 21 H 0.000000 22 H 1.802302 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1327405 0.8168689 0.7116916 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2521538783 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000432 -0.000206 -0.000087 Rot= 1.000000 0.000020 0.000036 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.146950283923 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9963 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.81D-04 Max=6.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.45D-04 Max=1.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.61D-05 Max=3.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.72D-06 Max=5.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.43D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.09D-07 Max=2.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=5.09D-08 Max=7.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=9.12D-09 Max=1.13D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.62D-09 Max=1.77D-08 NDo= 69 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 0.022333951 0.003222557 -0.004793176 2 6 -0.001260166 -0.003142901 -0.008721547 3 6 -0.003894866 -0.007904420 0.001452363 4 6 -0.010054280 0.006111829 0.008121811 5 6 -0.001146171 0.001252399 -0.001589652 6 1 0.003864628 -0.000019173 0.000050807 7 1 -0.001854728 0.000903139 -0.001305162 8 1 0.001115277 -0.001410481 0.000621765 9 8 -0.001147963 0.001167552 -0.000059053 10 8 -0.001127691 0.000492872 -0.000578003 11 6 -0.000401084 0.000340792 -0.000393976 12 1 -0.000025352 0.000043403 -0.000048591 13 1 -0.000017633 0.000001954 -0.000016707 14 1 -0.000026982 0.000039220 -0.000039412 15 1 0.001746935 -0.001958707 -0.000039497 16 6 -0.006189881 0.002674947 0.002349665 17 8 -0.000041930 -0.000495303 0.000665238 18 8 -0.001701920 -0.001746255 0.004028529 19 6 -0.000142028 0.000342602 0.000217558 20 1 0.000001718 0.000033271 0.000016521 21 1 -0.000012385 0.000018952 0.000040439 22 1 -0.000017447 0.000031753 0.000020080 ------------------------------------------------------------------- Cartesian Forces: Max 0.022333951 RMS 0.003930646 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 = 0.000002062 at pt 19 Maximum DWI gradient std dev = 0.004984879 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 0.70387 # 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 1.159813 0.889282 -1.273554 2 6 0 1.168865 2.108578 -0.598211 3 6 0 0.082997 2.064495 0.311725 4 6 0 -0.805469 1.138214 -0.230271 5 6 0 1.260834 -0.449674 -0.641147 6 1 0 1.377901 0.847768 -2.346550 7 1 0 1.789175 2.957253 -0.843628 8 1 0 0.005004 2.526933 1.286903 9 8 0 0.938576 -1.520778 -1.111755 10 8 0 1.936851 -0.356378 0.553663 11 6 0 2.134142 -1.595357 1.293939 12 1 0 2.940444 -1.332202 1.986727 13 1 0 1.202888 -1.829403 1.821063 14 1 0 2.419358 -2.408753 0.618231 15 1 0 -1.104195 1.145433 -1.280691 16 6 0 -1.578292 0.263038 0.670026 17 8 0 -2.265272 -0.823844 0.171206 18 8 0 -1.672566 0.416151 1.865990 19 6 0 -2.181071 -1.199735 -1.222496 20 1 0 -2.567274 -0.403587 -1.860838 21 1 0 -1.150449 -1.486524 -1.476190 22 1 0 -2.837745 -2.080895 -1.257084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393862 0.000000 3 C 2.248058 1.417405 0.000000 4 C 2.238915 2.230467 1.393244 0.000000 5 C 1.484233 2.560264 2.935355 2.638146 0.000000 6 H 1.095722 2.165647 3.197440 3.054521 2.146034 7 H 2.203960 1.079474 2.245640 3.227582 3.453592 8 H 3.251373 2.254607 1.082084 2.210707 3.762270 9 O 2.425596 3.672735 3.951265 3.299840 1.213502 10 O 2.343966 2.827123 3.058747 3.220043 1.375963 11 C 3.703346 4.269792 4.308881 4.293826 2.412429 12 H 4.328403 4.653963 4.744279 5.004988 3.241245 13 H 4.119436 4.621876 4.323736 4.128949 2.823028 14 H 4.005289 4.842493 5.055934 4.868310 2.601192 15 H 2.278464 2.561294 2.188582 1.092095 2.923482 16 C 3.415685 3.544194 2.476592 1.474355 3.207455 17 O 4.093084 4.580872 3.725132 2.478281 3.637766 18 O 4.254757 4.124358 2.866144 2.380660 3.954772 19 C 3.940571 4.749393 4.258525 2.888389 3.570331 20 H 3.988432 4.675888 4.223197 2.853043 4.017983 21 H 3.320064 4.367473 4.162663 2.925845 2.754386 22 H 4.980230 5.834271 5.308122 3.942988 4.454056 6 7 8 9 10 6 H 0.000000 7 H 2.622566 0.000000 8 H 4.231599 2.812046 0.000000 9 O 2.706979 4.565981 4.796779 0.000000 10 O 3.189613 3.599220 3.547275 2.264067 0.000000 11 C 4.449036 5.041275 4.639672 2.687435 1.456709 12 H 5.096185 5.266475 4.898928 3.693729 2.003273 13 H 4.956498 5.509663 4.549497 2.960833 2.077211 14 H 4.525427 5.597159 5.535091 2.444191 2.109319 15 H 2.717620 3.441701 3.119520 3.363054 3.855937 16 C 4.263885 4.570533 2.830650 3.562495 3.571196 17 O 4.733507 5.636055 4.198409 3.520844 4.245307 18 O 5.218921 5.077684 2.757713 4.408710 3.917511 19 C 4.256999 5.760811 4.996405 3.138077 4.563252 20 H 4.167279 5.595410 5.011271 3.755027 5.110693 21 H 3.549507 5.365508 5.007753 2.120851 3.863800 22 H 5.247445 6.852903 5.982071 3.820399 5.389762 11 12 13 14 15 11 C 0.000000 12 H 1.095138 0.000000 13 H 1.095387 1.814871 0.000000 14 H 1.095236 1.817491 1.806170 0.000000 15 H 4.962608 5.759670 4.877823 5.352903 0.000000 16 C 4.198222 4.969655 3.665809 4.808571 2.192872 17 O 4.605497 5.536607 3.970051 4.965634 2.708165 18 O 4.343321 4.934692 3.648667 5.126483 3.279710 19 C 5.010991 6.045376 4.594660 5.100387 2.581252 20 H 5.785867 6.782407 5.459255 5.918866 2.208310 21 H 4.298139 5.361997 4.065419 4.240357 2.639613 22 H 5.609201 6.668607 5.085759 5.591192 3.662642 16 17 18 19 20 16 C 0.000000 17 O 1.379157 0.000000 18 O 1.209404 2.182012 0.000000 19 C 2.466716 1.445957 3.522557 0.000000 20 H 2.797811 2.096908 3.919402 1.091093 0.000000 21 H 2.801832 2.096637 3.881100 1.099449 1.824308 22 H 3.285423 1.986937 4.164910 1.099482 1.803063 21 22 21 H 0.000000 22 H 1.802291 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1329568 0.8154527 0.7112442 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1787505363 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000427 -0.000199 -0.000075 Rot= 1.000000 0.000019 0.000036 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.148964565018 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.82D-04 Max=7.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=1.71D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.63D-05 Max=4.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.76D-06 Max=6.24D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.11D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.08D-07 Max=2.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.60D-08 Max=8.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.98D-09 Max=1.27D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.50D-09 Max=1.44D-08 NDo= 69 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 0.025827303 0.003496862 -0.005332616 2 6 -0.001671892 -0.003387232 -0.010036670 3 6 -0.004128072 -0.008979733 0.001623376 4 6 -0.011438366 0.006728771 0.008912772 5 6 -0.000878434 0.001421002 -0.001996358 6 1 0.004534606 -0.000018194 0.000118329 7 1 -0.002169455 0.001029364 -0.001499785 8 1 0.001288187 -0.001600751 0.000680188 9 8 -0.001464475 0.001454053 -0.000094228 10 8 -0.001378898 0.000567088 -0.000701728 11 6 -0.000501757 0.000418162 -0.000474403 12 1 -0.000032222 0.000053912 -0.000058400 13 1 -0.000022387 0.000003045 -0.000019640 14 1 -0.000033410 0.000047296 -0.000046577 15 1 0.001864639 -0.002153451 0.000031526 16 6 -0.007362290 0.003090033 0.002852006 17 8 -0.000100433 -0.000587994 0.000831470 18 8 -0.002115842 -0.002120030 0.004831378 19 6 -0.000180680 0.000431078 0.000282159 20 1 0.000002355 0.000042900 0.000022349 21 1 -0.000015807 0.000023649 0.000050734 22 1 -0.000022671 0.000040170 0.000024118 ------------------------------------------------------------------- Cartesian Forces: Max 0.025827303 RMS 0.004505804 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 = 0.000002014 at pt 19 Maximum DWI gradient std dev = 0.003987868 at pt 24 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 0.87983 # 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 1.176323 0.891465 -1.276870 2 6 0 1.167717 2.106458 -0.604614 3 6 0 0.080458 2.058779 0.312718 4 6 0 -0.812693 1.142414 -0.224654 5 6 0 1.260420 -0.448784 -0.642470 6 1 0 1.412718 0.847641 -2.345788 7 1 0 1.772829 2.965359 -0.855100 8 1 0 0.014776 2.514968 1.292153 9 8 0 0.937838 -1.520053 -1.111808 10 8 0 1.936174 -0.356107 0.553323 11 6 0 2.133808 -1.595082 1.293630 12 1 0 2.940185 -1.331778 1.986273 13 1 0 1.202705 -1.829376 1.820910 14 1 0 2.419092 -2.408387 0.617873 15 1 0 -1.090776 1.129496 -1.280942 16 6 0 -1.583057 0.265013 0.671891 17 8 0 -2.265337 -0.824131 0.171624 18 8 0 -1.673622 0.415110 1.868353 19 6 0 -2.181193 -1.199447 -1.222305 20 1 0 -2.567253 -0.403245 -1.860651 21 1 0 -1.150570 -1.486332 -1.475786 22 1 0 -2.837926 -2.080572 -1.256896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388601 0.000000 3 C 2.256176 1.423342 0.000000 4 C 2.264138 2.235123 1.387880 0.000000 5 C 1.485194 2.557203 2.931308 2.646560 0.000000 6 H 1.095623 2.162483 3.210829 3.088455 2.145974 7 H 2.198805 1.080099 2.247177 3.225758 3.458922 8 H 3.253434 2.256962 1.082459 2.206652 3.752096 9 O 2.428896 3.669015 3.946189 3.307587 1.213241 10 O 2.341669 2.827644 3.055036 3.226001 1.376645 11 C 3.702319 4.270604 4.304548 4.298946 2.413564 12 H 4.324595 4.655728 4.740749 5.009383 3.242156 13 H 4.123095 4.623330 4.318776 4.132517 2.824466 14 H 4.002942 4.841926 5.051525 4.874677 2.602120 15 H 2.279565 2.551993 2.185202 1.092356 2.902884 16 C 3.435737 3.547836 2.472627 1.472103 3.212851 17 O 4.109311 4.580039 3.719386 2.476795 3.637939 18 O 4.271011 4.129096 2.863293 2.377152 3.957165 19 C 3.955731 4.746130 4.252927 2.890054 3.569931 20 H 4.003928 4.671856 4.218467 2.853775 4.017104 21 H 3.332854 4.363661 4.157161 2.930836 2.753869 22 H 4.994758 5.831112 5.302346 3.943949 4.453841 6 7 8 9 10 6 H 0.000000 7 H 2.614681 0.000000 8 H 4.238966 2.811458 0.000000 9 O 2.711861 4.569685 4.786697 0.000000 10 O 3.182430 3.611436 3.532805 2.263648 0.000000 11 C 4.442098 5.054202 4.624155 2.687398 1.456768 12 H 5.084268 5.282187 4.882343 3.693636 2.003327 13 H 4.957005 5.520466 4.534764 2.960857 2.077324 14 H 4.516392 5.609318 5.520400 2.444391 2.109320 15 H 2.735109 3.428114 3.124515 3.341256 3.838485 16 C 4.291912 4.570070 2.828443 3.566925 3.575588 17 O 4.760281 5.632156 4.195722 3.520204 4.244695 18 O 5.241333 5.079271 2.755376 4.409756 3.918508 19 C 4.285904 5.754540 4.994162 3.137412 4.562541 20 H 4.200029 5.585243 5.012286 3.754156 5.109828 21 H 3.574182 5.361815 5.002991 2.120157 3.862988 22 H 5.275234 6.847037 5.979511 3.819899 5.389128 11 12 13 14 15 11 C 0.000000 12 H 1.095138 0.000000 13 H 1.095386 1.814879 0.000000 14 H 1.095217 1.817455 1.806143 0.000000 15 H 4.944663 5.742927 4.861735 5.333038 0.000000 16 C 4.202570 4.973636 3.669765 4.813230 2.191627 17 O 4.604969 5.536074 3.969632 4.965167 2.702998 18 O 4.343697 4.934849 3.648729 5.127002 3.281481 19 C 5.010558 6.044915 4.594424 5.100041 2.572240 20 H 5.785321 6.781804 5.458967 5.918388 2.205752 21 H 4.297514 5.361344 4.064946 4.239821 2.623756 22 H 5.608835 6.668239 5.085538 5.590927 3.654812 16 17 18 19 20 16 C 0.000000 17 O 1.379133 0.000000 18 O 1.209237 2.182828 0.000000 19 C 2.467870 1.446021 3.523718 0.000000 20 H 2.798031 2.097245 3.920938 1.091085 0.000000 21 H 2.804776 2.096467 3.882310 1.099427 1.824333 22 H 3.285831 1.986749 4.165480 1.099490 1.803111 21 22 21 H 0.000000 22 H 1.802278 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1331723 0.8139947 0.7107587 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1006081817 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000421 -0.000189 -0.000064 Rot= 1.000000 0.000017 0.000036 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.151211352226 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.81D-04 Max=7.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=1.75D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.62D-05 Max=4.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.80D-06 Max=6.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.13D-07 Max=2.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.71D-08 Max=8.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.61D-09 Max=1.29D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.17D-08 NDo= 69 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 0.028417901 0.003577700 -0.005632491 2 6 -0.002119089 -0.003424706 -0.010959326 3 6 -0.004057832 -0.009688005 0.001674047 4 6 -0.012344500 0.006961762 0.009228414 5 6 -0.000410245 0.001540414 -0.002383469 6 1 0.005057299 -0.000012663 0.000205408 7 1 -0.002410653 0.001107434 -0.001630938 8 1 0.001413169 -0.001722352 0.000696210 9 8 -0.001783506 0.001739930 -0.000141896 10 8 -0.001599642 0.000619003 -0.000800382 11 6 -0.000602519 0.000488930 -0.000542893 12 1 -0.000039319 0.000063513 -0.000066653 13 1 -0.000027628 0.000004278 -0.000022126 14 1 -0.000040013 0.000054365 -0.000052487 15 1 0.001859393 -0.002221864 0.000122595 16 6 -0.008333233 0.003388384 0.003302253 17 8 -0.000188857 -0.000670925 0.001001987 18 8 -0.002526525 -0.002456044 0.005531561 19 6 -0.000220285 0.000520620 0.000352375 20 1 0.000002879 0.000052864 0.000029079 21 1 -0.000019017 0.000028796 0.000061429 22 1 -0.000027777 0.000048565 0.000027304 ------------------------------------------------------------------- Cartesian Forces: Max 0.028417901 RMS 0.004912077 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 = 0.000001851 at pt 67 Maximum DWI gradient std dev = 0.003338904 at pt 24 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.05579 # 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 1.192998 0.893507 -1.280080 2 6 0 1.166385 2.104505 -0.611026 3 6 0 0.078194 2.053123 0.313642 4 6 0 -0.819842 1.146379 -0.219345 5 6 0 1.260347 -0.447896 -0.643921 6 1 0 1.448348 0.847576 -2.344448 7 1 0 1.756136 2.973310 -0.866517 8 1 0 0.024615 2.503153 1.297028 9 8 0 0.937014 -1.519252 -1.111881 10 8 0 1.935454 -0.355836 0.552968 11 6 0 2.133438 -1.594786 1.293306 12 1 0 2.939894 -1.331320 1.985799 13 1 0 1.202496 -1.829341 1.820752 14 1 0 2.418799 -2.408000 0.617502 15 1 0 -1.078586 1.114496 -1.280428 16 6 0 -1.588007 0.266997 0.673874 17 8 0 -2.265443 -0.824434 0.172087 18 8 0 -1.674784 0.414001 1.870841 19 6 0 -2.181330 -1.199126 -1.222084 20 1 0 -2.567230 -0.402857 -1.860428 21 1 0 -1.150703 -1.486116 -1.475334 22 1 0 -2.838129 -2.080214 -1.256702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383783 0.000000 3 C 2.264387 1.428920 0.000000 4 C 2.289242 2.239758 1.383014 0.000000 5 C 1.486135 2.554341 2.927372 2.655026 0.000000 6 H 1.095533 2.159659 3.224300 3.122504 2.146015 7 H 2.194023 1.080696 2.248335 3.223688 3.464102 8 H 3.255390 2.259033 1.082795 2.203028 3.742059 9 O 2.432123 3.665389 3.941008 3.314928 1.212986 10 O 2.339265 2.828361 3.051192 3.231837 1.377239 11 C 3.701128 4.271583 4.300118 4.303947 2.414642 12 H 4.320586 4.657652 4.737076 5.013708 3.242953 13 H 4.126639 4.624931 4.313810 4.136031 2.826013 14 H 4.000420 4.841542 5.047017 4.880852 2.602923 15 H 2.282308 2.543248 2.181792 1.092640 2.883888 16 C 3.456074 3.551630 2.469056 1.470112 3.218816 17 O 4.125643 4.579235 3.713893 2.475295 3.638522 18 O 4.287470 4.133970 2.860859 2.374064 3.960036 19 C 3.970966 4.742843 4.247473 2.891458 3.569840 20 H 4.019538 4.667735 4.213868 2.854234 4.016499 21 H 3.345694 4.359872 4.151727 2.935474 2.753600 22 H 5.009347 5.827941 5.296734 3.944679 4.453928 6 7 8 9 10 6 H 0.000000 7 H 2.607251 0.000000 8 H 4.245974 2.810718 0.000000 9 O 2.717086 4.573212 4.776511 0.000000 10 O 3.174979 3.623576 3.518345 2.263215 0.000000 11 C 4.434832 5.067020 4.608715 2.687389 1.456810 12 H 5.071817 5.297813 4.865844 3.693571 2.003366 13 H 4.957340 5.531128 4.520199 2.960907 2.077431 14 H 4.507072 5.621382 5.505752 2.444653 2.109305 15 H 2.754774 3.414990 3.128690 3.320794 3.821995 16 C 4.320508 4.569488 2.826529 3.571462 3.580128 17 O 4.787568 5.628023 4.193172 3.519528 4.244077 18 O 5.264086 5.080787 2.753502 4.410848 3.919599 19 C 4.315467 5.747981 4.991893 3.136669 4.561782 20 H 4.233524 5.574751 5.013191 3.753183 5.108899 21 H 3.599520 5.357877 4.998163 2.119377 3.862112 22 H 5.303681 6.840878 5.976964 3.819340 5.388458 11 12 13 14 15 11 C 0.000000 12 H 1.095140 0.000000 13 H 1.095385 1.814887 0.000000 14 H 1.095198 1.817420 1.806114 0.000000 15 H 4.927617 5.726991 4.846321 5.314303 0.000000 16 C 4.207029 4.977716 3.673809 4.818017 2.190219 17 O 4.604425 5.535523 3.969198 4.964695 2.697754 18 O 4.344114 4.935039 3.648813 5.127570 3.282779 19 C 5.010086 6.044412 4.594159 5.099670 2.563649 20 H 5.784723 6.781144 5.458643 5.917873 2.203366 21 H 4.296832 5.360633 4.064423 4.239243 2.608902 22 H 5.608446 6.667849 5.085304 5.590651 3.647290 16 17 18 19 20 16 C 0.000000 17 O 1.379105 0.000000 18 O 1.209078 2.183658 0.000000 19 C 2.469050 1.446092 3.524904 0.000000 20 H 2.798262 2.097599 3.922510 1.091076 0.000000 21 H 2.807799 2.096298 3.883554 1.099404 1.824362 22 H 3.286233 1.986553 4.166054 1.099499 1.803163 21 22 21 H 0.000000 22 H 1.802265 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1333897 0.8124913 0.7102335 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.0172600129 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000412 -0.000177 -0.000052 Rot= 1.000000 0.000016 0.000036 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.153613985413 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.79D-04 Max=6.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.45D-04 Max=1.78D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.59D-05 Max=4.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.79D-06 Max=6.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.24D-06 Max=1.08D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-07 Max=2.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.70D-08 Max=6.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.15D-09 Max=1.23D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=9.61D-09 NDo= 69 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 0.030187715 0.003517865 -0.005719804 2 6 -0.002578113 -0.003309344 -0.011539069 3 6 -0.003753306 -0.010088631 0.001601470 4 6 -0.012822432 0.006874138 0.009168756 5 6 0.000214189 0.001618374 -0.002742329 6 1 0.005437561 -0.000001782 0.000306219 7 1 -0.002579646 0.001142637 -0.001705629 8 1 0.001494272 -0.001784222 0.000677422 9 8 -0.002095473 0.002024658 -0.000204105 10 8 -0.001781811 0.000650462 -0.000869328 11 6 -0.000702252 0.000551220 -0.000598082 12 1 -0.000046625 0.000071705 -0.000073076 13 1 -0.000033522 0.000005741 -0.000024348 14 1 -0.000046884 0.000060234 -0.000057027 15 1 0.001752893 -0.002182452 0.000215584 16 6 -0.009094433 0.003578556 0.003694056 17 8 -0.000307324 -0.000743811 0.001177415 18 8 -0.002932717 -0.002750618 0.006124315 19 6 -0.000260956 0.000610658 0.000428676 20 1 0.000003309 0.000063055 0.000036738 21 1 -0.000021863 0.000034729 0.000072649 22 1 -0.000032583 0.000056832 0.000029499 ------------------------------------------------------------------- Cartesian Forces: Max 0.030187715 RMS 0.005171825 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 = 0.000001636 at pt 67 Maximum DWI gradient std dev = 0.002897080 at pt 71 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.23175 # 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 1.209836 0.895413 -1.283169 2 6 0 1.164854 2.102718 -0.617442 3 6 0 0.076227 2.047524 0.314464 4 6 0 -0.826894 1.150080 -0.214350 5 6 0 1.260651 -0.447007 -0.645507 6 1 0 1.484746 0.847600 -2.342485 7 1 0 1.739152 2.981073 -0.877844 8 1 0 0.034504 2.491521 1.301496 9 8 0 0.936094 -1.518362 -1.111980 10 8 0 1.934694 -0.355565 0.552604 11 6 0 2.133028 -1.594470 1.292967 12 1 0 2.939566 -1.330831 1.985306 13 1 0 1.202255 -1.829297 1.820585 14 1 0 2.418470 -2.407594 0.617120 15 1 0 -1.067766 1.100579 -1.279253 16 6 0 -1.593139 0.268987 0.675984 17 8 0 -2.265599 -0.824753 0.172608 18 8 0 -1.676070 0.412820 1.873459 19 6 0 -2.181484 -1.198768 -1.221827 20 1 0 -2.567205 -0.402415 -1.860160 21 1 0 -1.150850 -1.485865 -1.474823 22 1 0 -2.838355 -2.079815 -1.256505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379421 0.000000 3 C 2.272633 1.434086 0.000000 4 C 2.314195 2.244340 1.378650 0.000000 5 C 1.487040 2.551678 2.923541 2.663536 0.000000 6 H 1.095450 2.157180 3.237765 3.156601 2.146150 7 H 2.189621 1.081265 2.249096 3.221389 3.469102 8 H 3.257216 2.260792 1.083100 2.199831 3.732184 9 O 2.435273 3.661847 3.935691 3.321814 1.212739 10 O 2.336756 2.829278 3.047204 3.237523 1.377740 11 C 3.699767 4.272730 4.295582 4.308793 2.415656 12 H 4.316371 4.659738 4.733256 5.017930 3.243622 13 H 4.130060 4.626675 4.308838 4.139455 2.827676 14 H 3.997718 4.841344 5.042398 4.886796 2.603589 15 H 2.286827 2.535127 2.178384 1.092926 2.866737 16 C 3.476688 3.555565 2.465902 1.468383 3.225384 17 O 4.142089 4.578457 3.708672 2.473777 3.639566 18 O 4.304143 4.138984 2.858892 2.371412 3.963435 19 C 3.986278 4.739522 4.242153 2.892579 3.570096 20 H 4.035259 4.663508 4.209385 2.854403 4.016199 21 H 3.358580 4.356090 4.146337 2.939719 2.753603 22 H 5.023997 5.824746 5.291281 3.945160 4.454349 6 7 8 9 10 6 H 0.000000 7 H 2.600307 0.000000 8 H 4.252560 2.809806 0.000000 9 O 2.722671 4.576531 4.766224 0.000000 10 O 3.167270 3.635597 3.503920 2.262772 0.000000 11 C 4.427243 5.079680 4.593386 2.687417 1.456832 12 H 5.058838 5.313298 4.849469 3.693541 2.003384 13 H 4.957493 5.541610 4.505836 2.960990 2.077530 14 H 4.497487 5.633304 5.491174 2.444986 2.109271 15 H 2.776649 3.402377 3.132089 3.301862 3.806681 16 C 4.349634 4.568802 2.824914 3.576095 3.584814 17 O 4.815344 5.623681 4.190768 3.518820 4.243465 18 O 5.287151 5.082256 2.752126 4.411996 3.920802 19 C 4.345658 5.741148 4.989589 3.135842 4.560979 20 H 4.267726 5.563959 5.013963 3.752096 5.107908 21 H 3.625502 5.353693 4.993256 2.118501 3.861169 22 H 5.332759 6.834437 5.974428 3.818715 5.387756 11 12 13 14 15 11 C 0.000000 12 H 1.095145 0.000000 13 H 1.095383 1.814897 0.000000 14 H 1.095179 1.817386 1.806083 0.000000 15 H 4.911689 5.712076 4.831787 5.296919 0.000000 16 C 4.211586 4.981882 3.677925 4.822920 2.188724 17 O 4.603866 5.534955 3.968746 4.964219 2.692509 18 O 4.344584 4.935273 3.648922 5.128194 3.283692 19 C 5.009570 6.043865 4.593858 5.099271 2.555516 20 H 5.784064 6.780420 5.458270 5.917315 2.201082 21 H 4.296081 5.359854 4.063836 4.238615 2.595158 22 H 5.608031 6.667434 5.085054 5.590359 3.640111 16 17 18 19 20 16 C 0.000000 17 O 1.379079 0.000000 18 O 1.208930 2.184497 0.000000 19 C 2.470252 1.446171 3.526111 0.000000 20 H 2.798502 2.097971 3.924110 1.091067 0.000000 21 H 2.810889 2.096130 3.884824 1.099381 1.824394 22 H 3.286632 1.986351 4.166630 1.099511 1.803218 21 22 21 H 0.000000 22 H 1.802252 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1336138 0.8109402 0.7096680 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9285143613 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000402 -0.000163 -0.000042 Rot= 1.000000 0.000014 0.000036 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.156107415921 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.76D-04 Max=6.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.43D-04 Max=1.78D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.54D-05 Max=3.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.74D-06 Max=6.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.24D-06 Max=1.16D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-07 Max=2.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.51D-08 Max=5.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.65D-09 Max=1.12D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=8.03D-09 NDo= 69 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 0.031243804 0.003371897 -0.005625445 2 6 -0.003019035 -0.003098371 -0.011840909 3 6 -0.003295207 -0.010248871 0.001414274 4 6 -0.012938978 0.006542326 0.008839118 5 6 0.000945425 0.001662374 -0.003066589 6 1 0.005686186 0.000014900 0.000415021 7 1 -0.002681739 0.001141748 -0.001733544 8 1 0.001537585 -0.001798081 0.000632276 9 8 -0.002390081 0.002308210 -0.000282123 10 8 -0.001918987 0.000664180 -0.000906669 11 6 -0.000799674 0.000603187 -0.000639028 12 1 -0.000054112 0.000078002 -0.000077421 13 1 -0.000040198 0.000007536 -0.000026478 14 1 -0.000054059 0.000064700 -0.000060088 15 1 0.001571589 -0.002059693 0.000297470 16 6 -0.009646306 0.003672436 0.004023774 17 8 -0.000453612 -0.000805552 0.001357271 18 8 -0.003332285 -0.003001331 0.006607235 19 6 -0.000302794 0.000700417 0.000511435 20 1 0.000003665 0.000073394 0.000045328 21 1 -0.000024248 0.000041728 0.000084465 22 1 -0.000036936 0.000064864 0.000030628 ------------------------------------------------------------------- Cartesian Forces: Max 0.031243804 RMS 0.005311209 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 = 0.000001383 at pt 45 Maximum DWI gradient std dev = 0.002597352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 1.40770 # 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 1.226823 0.897195 -1.286120 2 6 0 1.163118 2.101091 -0.623862 3 6 0 0.074564 2.041976 0.315146 4 6 0 -0.833824 1.153495 -0.209669 5 6 0 1.261363 -0.446115 -0.647235 6 1 0 1.521826 0.847747 -2.339858 7 1 0 1.721947 2.988610 -0.889056 8 1 0 0.044424 2.480089 1.305529 9 8 0 0.935074 -1.517372 -1.112112 10 8 0 1.933900 -0.355296 0.552236 11 6 0 2.132572 -1.594134 1.292614 12 1 0 2.939194 -1.330316 1.984801 13 1 0 1.201971 -1.829241 1.820408 14 1 0 2.418099 -2.407170 0.616729 15 1 0 -1.058423 1.087859 -1.277534 16 6 0 -1.598437 0.270975 0.678223 17 8 0 -2.265816 -0.825090 0.173193 18 8 0 -1.677496 0.411564 1.876211 19 6 0 -2.181659 -1.198367 -1.221528 20 1 0 -2.567179 -0.401912 -1.859838 21 1 0 -1.151009 -1.485570 -1.474242 22 1 0 -2.838604 -2.079372 -1.256306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375503 0.000000 3 C 2.280851 1.438813 0.000000 4 C 2.338953 2.248838 1.374772 0.000000 5 C 1.487901 2.549207 2.919806 2.672083 0.000000 6 H 1.095371 2.155038 3.251123 3.190655 2.146368 7 H 2.185595 1.081808 2.249464 3.218878 3.473895 8 H 3.258875 2.262226 1.083379 2.197042 3.722486 9 O 2.438346 3.658369 3.930204 3.328203 1.212504 10 O 2.334148 2.830397 3.043067 3.243030 1.378145 11 C 3.698239 4.274039 4.290937 4.313447 2.416602 12 H 4.311954 4.661987 4.729292 5.022019 3.244154 13 H 4.133350 4.628549 4.303857 4.142751 2.829456 14 H 3.994847 4.841328 5.037659 4.892471 2.604108 15 H 2.293202 2.527681 2.175001 1.093201 2.851624 16 C 3.497555 3.559626 2.463169 1.466911 3.232571 17 O 4.158653 4.577710 3.703728 2.472243 3.641115 18 O 4.321024 4.144147 2.857425 2.369207 3.967403 19 C 4.001663 4.736155 4.236949 2.893402 3.570728 20 H 4.051085 4.659161 4.204992 2.854273 4.016230 21 H 3.371504 4.352294 4.140957 2.943538 2.753897 22 H 5.038704 5.821515 5.285974 3.945380 4.455135 6 7 8 9 10 6 H 0.000000 7 H 2.593872 0.000000 8 H 4.258651 2.808715 0.000000 9 O 2.728631 4.579606 4.755832 0.000000 10 O 3.159324 3.647458 3.489553 2.262328 0.000000 11 C 4.419350 5.092135 4.578190 2.687490 1.456829 12 H 5.045351 5.328589 4.833249 3.693556 2.003378 13 H 4.957458 5.551869 4.491697 2.961109 2.077617 14 H 4.487671 5.645038 5.476685 2.445403 2.109217 15 H 2.800692 3.390314 3.134771 3.284604 3.792723 16 C 4.379215 4.568025 2.823596 3.580805 3.589637 17 O 4.843558 5.619158 4.188509 3.518091 4.242876 18 O 5.310477 5.083707 2.751269 4.413206 3.922138 19 C 4.376420 5.734061 4.987234 3.134926 4.560136 20 H 4.302562 5.552897 5.014574 3.750883 5.106858 21 H 3.652083 5.349262 4.988250 2.117520 3.860155 22 H 5.362412 6.827733 5.971895 3.818020 5.387027 11 12 13 14 15 11 C 0.000000 12 H 1.095153 0.000000 13 H 1.095381 1.814909 0.000000 14 H 1.095160 1.817354 1.806049 0.000000 15 H 4.897060 5.698363 4.818308 5.281066 0.000000 16 C 4.216223 4.986118 3.682089 4.827920 2.187213 17 O 4.603298 5.534375 3.968272 4.963745 2.687338 18 O 4.345115 4.935561 3.649062 5.128885 3.284316 19 C 5.009006 6.043269 4.593510 5.098840 2.547867 20 H 5.783339 6.779626 5.457836 5.916709 2.198828 21 H 4.295252 5.358996 4.063169 4.237929 2.582596 22 H 5.607588 6.666993 5.084779 5.590048 3.633297 16 17 18 19 20 16 C 0.000000 17 O 1.379061 0.000000 18 O 1.208798 2.185339 0.000000 19 C 2.471471 1.446259 3.527329 0.000000 20 H 2.798749 2.098360 3.925729 1.091057 0.000000 21 H 2.814027 2.095966 3.886109 1.099359 1.824428 22 H 3.287027 1.986146 4.167205 1.099525 1.803273 21 22 21 H 0.000000 22 H 1.802241 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1338513 0.8093404 0.7090625 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.8344363395 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000390 -0.000148 -0.000031 Rot= 1.000000 0.000012 0.000036 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.158639102771 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.72D-04 Max=5.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.41D-04 Max=1.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.47D-05 Max=3.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.65D-06 Max=6.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=1.15D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-07 Max=2.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.21D-08 Max=5.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.16D-09 Max=9.74D-08 NDo= 69 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 0.031700327 0.003186110 -0.005382925 2 6 -0.003413007 -0.002841417 -0.011929965 3 6 -0.002758647 -0.010231766 0.001129072 4 6 -0.012767960 0.006040882 0.008334607 5 6 0.001734994 0.001679389 -0.003351152 6 1 0.005817262 0.000037316 0.000526237 7 1 -0.002724661 0.001111991 -0.001725092 8 1 0.001550014 -0.001776174 0.000568904 9 8 -0.002657451 0.002590761 -0.000376571 10 8 -0.002006778 0.000663097 -0.000913044 11 6 -0.000893549 0.000643177 -0.000665168 12 1 -0.000061750 0.000081986 -0.000079484 13 1 -0.000047735 0.000009756 -0.000028647 14 1 -0.000061530 0.000067596 -0.000061588 15 1 0.001342080 -0.001879430 0.000360806 16 6 -0.009996452 0.003682824 0.004290248 17 8 -0.000623923 -0.000854667 0.001540025 18 8 -0.003722457 -0.003206733 0.006980474 19 6 -0.000345809 0.000788978 0.000600872 20 1 0.000003939 0.000083815 0.000054830 21 1 -0.000026171 0.000049946 0.000096871 22 1 -0.000040734 0.000072563 0.000030689 ------------------------------------------------------------------- Cartesian Forces: Max 0.031700327 RMS 0.005355669 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 = 0.000001134 at pt 45 Maximum DWI gradient std dev = 0.002359611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 1.58366 # 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 1.243937 0.898871 -1.288911 2 6 0 1.161185 2.099609 -0.630290 3 6 0 0.073199 2.036470 0.315655 4 6 0 -0.840610 1.156610 -0.205293 5 6 0 1.262510 -0.445218 -0.649106 6 1 0 1.559472 0.848053 -2.336537 7 1 0 1.704602 2.995884 -0.900131 8 1 0 0.054357 2.468867 1.309107 9 8 0 0.933951 -1.516266 -1.112286 10 8 0 1.933080 -0.355029 0.551871 11 6 0 2.132066 -1.593779 1.292252 12 1 0 2.938772 -1.329783 1.984290 13 1 0 1.201636 -1.829169 1.820216 14 1 0 2.417679 -2.406732 0.616332 15 1 0 -1.050620 1.076407 -1.275391 16 6 0 -1.603880 0.272951 0.680592 17 8 0 -2.266107 -0.825445 0.173854 18 8 0 -1.679080 0.410233 1.879097 19 6 0 -2.181858 -1.197918 -1.221179 20 1 0 -2.567152 -0.401341 -1.859452 21 1 0 -1.151180 -1.485217 -1.473579 22 1 0 -2.838875 -2.078880 -1.256110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372006 0.000000 3 C 2.288971 1.443091 0.000000 4 C 2.363471 2.253232 1.371345 0.000000 5 C 1.488715 2.546913 2.916162 2.680660 0.000000 6 H 1.095293 2.153208 3.264271 3.224563 2.146663 7 H 2.181931 1.082324 2.249463 3.216183 3.478454 8 H 3.260320 2.263334 1.083637 2.194628 3.712967 9 O 2.441347 3.654928 3.924517 3.334062 1.212282 10 O 2.331450 2.831709 3.038786 3.248339 1.378457 11 C 3.696549 4.275499 4.286185 4.317880 2.417476 12 H 4.307343 4.664394 4.725199 5.025948 3.244547 13 H 4.136503 4.630541 4.298864 4.145881 2.831356 14 H 3.991821 4.841482 5.032796 4.897849 2.604474 15 H 2.301456 2.520948 2.171663 1.093456 2.838687 16 C 3.518634 3.563801 2.460848 1.465683 3.240379 17 O 4.175328 4.576999 3.699056 2.470695 3.643209 18 O 4.338095 4.149472 2.856480 2.367444 3.971971 19 C 4.017112 4.732734 4.231832 2.893920 3.571763 20 H 4.066998 4.654685 4.200651 2.853840 4.016612 21 H 3.384459 4.348464 4.135546 2.946906 2.754496 22 H 5.053458 5.818239 5.280789 3.945336 4.456306 6 7 8 9 10 6 H 0.000000 7 H 2.587954 0.000000 8 H 4.264169 2.807453 0.000000 9 O 2.734971 4.582402 4.745325 0.000000 10 O 3.151173 3.659116 3.475255 2.261890 0.000000 11 C 4.411181 5.104339 4.563140 2.687618 1.456798 12 H 5.031400 5.343637 4.817205 3.693624 2.003343 13 H 4.957233 5.561870 4.477788 2.961272 2.077690 14 H 4.477676 5.656536 5.462297 2.445915 2.109141 15 H 2.826793 3.378825 3.136806 3.269110 3.780260 16 C 4.409151 4.567177 2.822557 3.585567 3.594581 17 O 4.872137 5.614492 4.186388 3.517352 4.242330 18 O 5.333992 5.085174 2.750939 4.414487 3.923627 19 C 4.407672 5.726745 4.984808 3.133922 4.559263 20 H 4.337928 5.541599 5.014995 3.749538 5.105753 21 H 3.679195 5.344586 4.983115 2.116428 3.859071 22 H 5.392562 6.820787 5.969350 3.817256 5.386280 11 12 13 14 15 11 C 0.000000 12 H 1.095164 0.000000 13 H 1.095379 1.814924 0.000000 14 H 1.095141 1.817323 1.806011 0.000000 15 H 4.883869 5.685993 4.806018 5.266875 0.000000 16 C 4.220912 4.990398 3.686268 4.832987 2.185751 17 O 4.602725 5.533787 3.967772 4.963276 2.682305 18 O 4.345720 4.935917 3.649234 5.129649 3.284744 19 C 5.008391 6.042621 4.593102 5.098374 2.540707 20 H 5.782542 6.778758 5.457326 5.916050 2.196528 21 H 4.294334 5.358052 4.062404 4.237177 2.571246 22 H 5.607114 6.666524 5.084473 5.589713 3.626853 16 17 18 19 20 16 C 0.000000 17 O 1.379058 0.000000 18 O 1.208683 2.186173 0.000000 19 C 2.472700 1.446358 3.528547 0.000000 20 H 2.798998 2.098768 3.927350 1.091045 0.000000 21 H 2.817188 2.095805 3.887396 1.099339 1.824462 22 H 3.287421 1.985941 4.167773 1.099539 1.803328 21 22 21 H 0.000000 22 H 1.802234 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1341099 0.8076914 0.7084179 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.7353071511 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000377 -0.000131 -0.000022 Rot= 1.000000 0.000010 0.000035 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.161168195076 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.68D-04 Max=5.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=1.65D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.40D-05 Max=3.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.55D-06 Max=6.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.22D-06 Max=1.07D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.07D-07 Max=2.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=3.96D-08 Max=4.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=8.09D-08 NDo= 69 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 0.031667168 0.002993462 -0.005026766 2 6 -0.003737037 -0.002575549 -0.011862705 3 6 -0.002204009 -0.010090028 0.000766959 4 6 -0.012382038 0.005434706 0.007732201 5 6 0.002539351 0.001676200 -0.003592039 6 1 0.005846356 0.000064916 0.000634732 7 1 -0.002717239 0.001060394 -0.001690021 8 1 0.001538374 -0.001729757 0.000494395 9 8 -0.002888861 0.002872452 -0.000487487 10 8 -0.002042828 0.000649910 -0.000891051 11 6 -0.000982826 0.000669881 -0.000676294 12 1 -0.000069512 0.000083329 -0.000079128 13 1 -0.000056151 0.000012466 -0.000030935 14 1 -0.000069252 0.000068811 -0.000061485 15 1 0.001088104 -0.001665676 0.000402877 16 6 -0.010158635 0.003621737 0.004494840 17 8 -0.000813494 -0.000889765 0.001723360 18 8 -0.004100034 -0.003366245 0.007246886 19 6 -0.000389930 0.000875317 0.000696917 20 1 0.000004088 0.000094239 0.000065189 21 1 -0.000027671 0.000059375 0.000109792 22 1 -0.000043924 0.000079827 0.000029761 ------------------------------------------------------------------- Cartesian Forces: Max 0.031667168 RMS 0.005327550 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 = 0.000000910 at pt 45 Maximum DWI gradient std dev = 0.002180451 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 = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 1.75961 # 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 1.261152 0.900464 -1.291520 2 6 0 1.159070 2.098253 -0.636733 3 6 0 0.072118 2.030994 0.315957 4 6 0 -0.847236 1.159416 -0.201209 5 6 0 1.264108 -0.444314 -0.651122 6 1 0 1.597542 0.848553 -2.332502 7 1 0 1.687198 3.002859 -0.911061 8 1 0 0.064289 2.457846 1.312217 9 8 0 0.932726 -1.515029 -1.112511 10 8 0 1.932244 -0.354767 0.551516 11 6 0 2.131505 -1.593409 1.291882 12 1 0 2.938293 -1.329244 1.983782 13 1 0 1.201238 -1.829077 1.820006 14 1 0 2.417202 -2.406286 0.615936 15 1 0 -1.044382 1.066251 -1.272940 16 6 0 -1.609439 0.274903 0.683089 17 8 0 -2.266483 -0.825815 0.174598 18 8 0 -1.680837 0.408827 1.882110 19 6 0 -2.182084 -1.197416 -1.220770 20 1 0 -2.567124 -0.400695 -1.858991 21 1 0 -1.151362 -1.484795 -1.472821 22 1 0 -2.839170 -2.078337 -1.255921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368893 0.000000 3 C 2.296930 1.446930 0.000000 4 C 2.387705 2.257511 1.368327 0.000000 5 C 1.489479 2.544777 2.912599 2.689265 0.000000 6 H 1.095215 2.151660 3.277106 3.258218 2.147027 7 H 2.178608 1.082814 2.249129 3.213335 3.482755 8 H 3.261498 2.264124 1.083881 2.192545 3.703620 9 O 2.444282 3.651493 3.918602 3.339370 1.212074 10 O 2.328680 2.833203 3.034371 3.253437 1.378681 11 C 3.694710 4.277096 4.281332 4.322067 2.418276 12 H 4.302558 4.666955 4.720995 5.029696 3.244798 13 H 4.139514 4.632630 4.293858 4.148813 2.833371 14 H 3.988663 4.841792 5.027808 4.902909 2.604687 15 H 2.311562 2.514953 2.168385 1.093688 2.828002 16 C 3.539873 3.568077 2.458917 1.464685 3.248794 17 O 4.192106 4.576336 3.694644 2.469138 3.645879 18 O 4.355334 4.154972 2.856065 2.366113 3.977161 19 C 4.032615 4.729254 4.226770 2.894130 3.573220 20 H 4.082981 4.650073 4.196321 2.853105 4.017361 21 H 3.397433 4.344580 4.130061 2.949804 2.755410 22 H 5.068250 5.814913 5.275698 3.945030 4.457880 6 7 8 9 10 6 H 0.000000 7 H 2.582551 0.000000 8 H 4.269036 2.806036 0.000000 9 O 2.741693 4.584880 4.734683 0.000000 10 O 3.142859 3.670535 3.461028 2.261466 0.000000 11 C 4.402778 5.116253 4.548237 2.687810 1.456737 12 H 5.017043 5.358402 4.801348 3.693758 2.003279 13 H 4.956822 5.571578 4.464102 2.961483 2.077746 14 H 4.467562 5.667757 5.448007 2.446536 2.109044 15 H 2.854791 3.367928 3.138268 3.255411 3.769381 16 C 4.439323 4.566276 2.821773 3.590353 3.599626 17 O 4.900995 5.609724 4.184388 3.516619 4.241847 18 O 5.357619 5.086694 2.751130 4.415845 3.925291 19 C 4.439315 5.719229 4.982284 3.132833 4.558371 20 H 4.373703 5.530101 5.015192 3.748056 5.104603 21 H 3.706756 5.339666 4.977817 2.115221 3.857918 22 H 5.423110 6.813625 5.966771 3.816422 5.385528 11 12 13 14 15 11 C 0.000000 12 H 1.095178 0.000000 13 H 1.095377 1.814942 0.000000 14 H 1.095123 1.817294 1.805969 0.000000 15 H 4.872203 5.675063 4.795003 5.254420 0.000000 16 C 4.225622 4.994692 3.690422 4.838090 2.184392 17 O 4.602155 5.533199 3.967240 4.962820 2.677464 18 O 4.346409 4.936354 3.649442 5.130495 3.285060 19 C 5.007723 6.041920 4.592623 5.097871 2.534024 20 H 5.781669 6.777812 5.456726 5.915334 2.194113 21 H 4.293320 5.357012 4.061523 4.236355 2.561100 22 H 5.606609 6.666025 5.084127 5.589351 3.620771 16 17 18 19 20 16 C 0.000000 17 O 1.379076 0.000000 18 O 1.208588 2.186989 0.000000 19 C 2.473929 1.446466 3.529749 0.000000 20 H 2.799244 2.099190 3.928952 1.091030 0.000000 21 H 2.820340 2.095648 3.888664 1.099320 1.824496 22 H 3.287816 1.985740 4.168327 1.099553 1.803382 21 22 21 H 0.000000 22 H 1.802230 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1343982 0.8059936 0.7077356 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.6315670086 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000362 -0.000114 -0.000013 Rot= 1.000000 0.000009 0.000035 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.163663882438 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.64D-04 Max=5.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.37D-04 Max=1.55D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.33D-05 Max=2.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.43D-06 Max=5.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.20D-06 Max=9.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.02D-07 Max=2.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.79D-08 Max=4.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.28D-09 Max=6.40D-08 NDo= 69 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 0.031243838 0.002814006 -0.004590769 2 6 -0.003976132 -0.002324789 -0.011683694 3 6 -0.001673919 -0.009864371 0.000350609 4 6 -0.011847272 0.004775492 0.007088929 5 6 0.003321971 0.001658879 -0.003786146 6 1 0.005789262 0.000096655 0.000735955 7 1 -0.002668506 0.000993334 -0.001636698 8 1 0.001508797 -0.001668218 0.000414529 9 8 -0.003077165 0.003153276 -0.000614308 10 8 -0.002026729 0.000626896 -0.000844665 11 6 -0.001066742 0.000682402 -0.000672539 12 1 -0.000077366 0.000081828 -0.000076300 13 1 -0.000065413 0.000015698 -0.000033376 14 1 -0.000077160 0.000068297 -0.000059787 15 1 0.000828938 -0.001438692 0.000424501 16 6 -0.010151282 0.003500118 0.004640749 17 8 -0.001017246 -0.000910050 0.001904415 18 8 -0.004461575 -0.003480048 0.007412078 19 6 -0.000434995 0.000958313 0.000799126 20 1 0.000004032 0.000104561 0.000076320 21 1 -0.000028839 0.000069853 0.000123076 22 1 -0.000046498 0.000086560 0.000027998 ------------------------------------------------------------------- Cartesian Forces: Max 0.031243838 RMS 0.005245283 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 = 0.000000720 at pt 45 Maximum DWI gradient std dev = 0.002056956 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 1.93557 # 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 1.278437 0.901994 -1.293931 2 6 0 1.156797 2.097003 -0.643198 3 6 0 0.071298 2.025536 0.316024 4 6 0 -0.853687 1.161910 -0.197401 5 6 0 1.266169 -0.443402 -0.653279 6 1 0 1.635881 0.849285 -2.327749 7 1 0 1.669821 3.009505 -0.921841 8 1 0 0.074209 2.447008 1.314852 9 8 0 0.931404 -1.513646 -1.112798 10 8 0 1.931407 -0.354510 0.551175 11 6 0 2.130887 -1.593027 1.291510 12 1 0 2.937751 -1.328711 1.983290 13 1 0 1.200767 -1.828959 1.819775 14 1 0 2.416661 -2.405838 0.615548 15 1 0 -1.039695 1.057379 -1.270284 16 6 0 -1.615079 0.276817 0.685710 17 8 0 -2.266956 -0.826200 0.175435 18 8 0 -1.682782 0.407351 1.885241 19 6 0 -2.182340 -1.196858 -1.220293 20 1 0 -2.567097 -0.399965 -1.858443 21 1 0 -1.151555 -1.484291 -1.471957 22 1 0 -2.839486 -2.077738 -1.255741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366125 0.000000 3 C 2.304667 1.450353 0.000000 4 C 2.411616 2.261677 1.365669 0.000000 5 C 1.490193 2.542778 2.909110 2.697896 0.000000 6 H 1.095136 2.150357 3.289533 3.291515 2.147458 7 H 2.175600 1.083280 2.248506 3.210376 3.486778 8 H 3.262359 2.264610 1.084115 2.190748 3.694425 9 O 2.447154 3.648029 3.912432 3.344115 1.211878 10 O 2.325852 2.834865 3.029838 3.258319 1.378823 11 C 3.692737 4.278816 4.276386 4.325993 2.419004 12 H 4.297621 4.669663 4.716705 5.033251 3.244912 13 H 4.142379 4.634798 4.288834 4.151516 2.835497 14 H 3.985401 4.842239 5.022701 4.907637 2.604748 15 H 2.323454 2.509708 2.165180 1.093894 2.819583 16 C 3.561216 3.572446 2.457347 1.463896 3.257790 17 O 4.208978 4.575736 3.690473 2.467573 3.649146 18 O 4.372714 4.160666 2.856180 2.365197 3.982986 19 C 4.048158 4.725717 4.221727 2.894031 3.575111 20 H 4.099013 4.645327 4.191956 2.852068 4.018487 21 H 3.410412 4.340622 4.124455 2.952219 2.756642 22 H 5.083065 5.811536 5.270670 3.944465 4.459867 6 7 8 9 10 6 H 0.000000 7 H 2.577650 0.000000 8 H 4.273182 2.804492 0.000000 9 O 2.748788 4.587006 4.723881 0.000000 10 O 3.134431 3.681684 3.446866 2.261064 0.000000 11 C 4.394195 5.127846 4.533470 2.688077 1.456645 12 H 5.002358 5.372854 4.785680 3.693967 2.003185 13 H 4.956235 5.580968 4.450615 2.961750 2.077782 14 H 4.457403 5.678669 5.433804 2.447279 2.108925 15 H 2.884483 3.357631 3.139233 3.243486 3.760131 16 C 4.469608 4.565345 2.821213 3.595130 3.604751 17 O 4.930042 5.604895 4.182489 3.515911 4.241452 18 O 5.381275 5.088307 2.751829 4.417289 3.927152 19 C 4.471239 5.711542 4.979632 3.131663 4.557474 20 H 4.409751 5.518440 5.015133 3.746436 5.103417 21 H 3.734670 5.334509 4.972315 2.113901 3.856698 22 H 5.453950 6.806275 5.964134 3.815527 5.384782 11 12 13 14 15 11 C 0.000000 12 H 1.095195 0.000000 13 H 1.095376 1.814965 0.000000 14 H 1.095105 1.817266 1.805921 0.000000 15 H 4.862101 5.665620 4.785299 5.243724 0.000000 16 C 4.230315 4.998970 3.694507 4.843190 2.183176 17 O 4.601594 5.532615 3.966672 4.962381 2.672852 18 O 4.347194 4.936887 3.649689 5.131432 3.285337 19 C 5.006998 6.041165 4.592057 5.097329 2.527790 20 H 5.780714 6.776787 5.456017 5.914559 2.191516 21 H 4.292202 5.355872 4.060507 4.235457 2.552111 22 H 5.606071 6.665496 5.083732 5.588959 3.615027 16 17 18 19 20 16 C 0.000000 17 O 1.379119 0.000000 18 O 1.208511 2.187771 0.000000 19 C 2.475147 1.446584 3.530919 0.000000 20 H 2.799480 2.099624 3.930515 1.091014 0.000000 21 H 2.823452 2.095495 3.889896 1.099304 1.824526 22 H 3.288211 1.985548 4.168860 1.099566 1.803432 21 22 21 H 0.000000 22 H 1.802232 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1347249 0.8042474 0.7070172 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.5237537862 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000346 -0.000098 -0.000004 Rot= 1.000000 0.000007 0.000035 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.166103509595 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.60D-04 Max=5.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.35D-04 Max=1.42D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.26D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.30D-06 Max=5.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=9.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.98D-07 Max=2.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.62D-08 Max=3.80D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.91D-09 Max=5.60D-08 NDo= 69 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 0.030516886 0.002657183 -0.004106339 2 6 -0.004123526 -0.002102121 -0.011425826 3 6 -0.001194506 -0.009584555 -0.000097887 4 6 -0.011219646 0.004101889 0.006443640 5 6 0.004054201 0.001632886 -0.003931206 6 1 0.005661222 0.000131138 0.000826144 7 1 -0.002587086 0.000916327 -0.001571794 8 1 0.001466432 -0.001598775 0.000333709 9 8 -0.003217047 0.003432757 -0.000755962 10 8 -0.001959803 0.000595832 -0.000778711 11 6 -0.001144833 0.000680331 -0.000654400 12 1 -0.000085283 0.000077413 -0.000071038 13 1 -0.000075455 0.000019435 -0.000035961 14 1 -0.000085177 0.000066063 -0.000056549 15 1 0.000578923 -0.001214159 0.000428601 16 6 -0.009996155 0.003327810 0.004732507 17 8 -0.001230205 -0.000915596 0.002080094 18 8 -0.004803525 -0.003549011 0.007484149 19 6 -0.000480799 0.001036743 0.000906606 20 1 0.000003675 0.000114646 0.000088093 21 1 -0.000029793 0.000081090 0.000136517 22 1 -0.000048499 0.000092672 0.000025611 ------------------------------------------------------------------- Cartesian Forces: Max 0.030516886 RMS 0.005123493 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= -0.0000202874 Current lowest Hessian eigenvalue = 0.0000016431 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 45 Maximum DWI gradient std dev = 0.001983277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 2.11152 # 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 1.295761 0.903485 -1.296130 2 6 0 1.154395 2.095838 -0.649693 3 6 0 0.070714 2.020085 0.315831 4 6 0 -0.859960 1.164093 -0.193848 5 6 0 1.268696 -0.442476 -0.655571 6 1 0 1.674328 0.850277 -2.322288 7 1 0 1.652549 3.015797 -0.932478 8 1 0 0.084113 2.436325 1.317011 9 8 0 0.929992 -1.512101 -1.113158 10 8 0 1.930583 -0.354260 0.550856 11 6 0 2.130205 -1.592639 1.291141 12 1 0 2.937139 -1.328203 1.982827 13 1 0 1.200211 -1.828811 1.819518 14 1 0 2.416049 -2.405398 0.615175 15 1 0 -1.036515 1.049742 -1.267512 16 6 0 -1.620766 0.278677 0.688450 17 8 0 -2.267536 -0.826595 0.176371 18 8 0 -1.684931 0.405809 1.888482 19 6 0 -2.182631 -1.196239 -1.219738 20 1 0 -2.567074 -0.399145 -1.857796 21 1 0 -1.151761 -1.483692 -1.470973 22 1 0 -2.839824 -2.077081 -1.255573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363661 0.000000 3 C 2.312132 1.453388 0.000000 4 C 2.435174 2.265738 1.363323 0.000000 5 C 1.490858 2.540894 2.905683 2.706553 0.000000 6 H 1.095055 2.149263 3.301470 3.324358 2.147951 7 H 2.172879 1.083720 2.247647 3.207349 3.490512 8 H 3.262851 2.264809 1.084342 2.189188 3.685352 9 O 2.449963 3.644500 3.905983 3.348294 1.211695 10 O 2.322989 2.836682 3.025205 3.262991 1.378892 11 C 3.690651 4.280643 4.271360 4.329648 2.419662 12 H 4.292564 4.672514 4.712356 5.036607 3.244897 13 H 4.145097 4.637022 4.283788 4.153964 2.837725 14 H 3.982065 4.842808 5.017480 4.912028 2.604665 15 H 2.337032 2.505215 2.162058 1.094076 2.813394 16 C 3.582607 3.576901 2.456105 1.463296 3.267331 17 O 4.225934 4.575216 3.686522 2.466002 3.653028 18 O 4.390211 4.166569 2.856818 2.364671 3.989450 19 C 4.063728 4.722125 4.216666 2.893627 3.577444 20 H 4.115070 4.640450 4.187511 2.850731 4.019994 21 H 3.423383 4.336577 4.118686 2.954143 2.758193 22 H 5.097890 5.808109 5.265673 3.943644 4.462273 6 7 8 9 10 6 H 0.000000 7 H 2.573232 0.000000 8 H 4.276545 2.802852 0.000000 9 O 2.756241 4.588746 4.712887 0.000000 10 O 3.125946 3.692541 3.432755 2.260691 0.000000 11 C 4.385492 5.139097 4.518818 2.688430 1.456521 12 H 4.987432 5.386975 4.770192 3.694263 2.003062 13 H 4.955488 5.590019 4.437293 2.962079 2.077799 14 H 4.447276 5.689246 5.419666 2.448159 2.108787 15 H 2.915649 3.347937 3.139774 3.233267 3.752513 16 C 4.499880 4.564408 2.820841 3.599867 3.609934 17 O 4.959183 5.600052 4.180665 3.515250 4.241172 18 O 5.404883 5.090051 2.753015 4.418828 3.929235 19 C 4.503330 5.703716 4.976821 3.130423 4.556585 20 H 4.445931 5.506655 5.014786 3.744679 5.102209 21 H 3.762836 5.329122 4.966566 2.112471 3.855419 22 H 5.484969 6.798766 5.961412 3.814577 5.384058 11 12 13 14 15 11 C 0.000000 12 H 1.095215 0.000000 13 H 1.095376 1.814992 0.000000 14 H 1.095086 1.817238 1.805868 0.000000 15 H 4.853556 5.657671 4.776899 5.234759 0.000000 16 C 4.234956 5.003196 3.698477 4.848248 2.182127 17 O 4.601050 5.532045 3.966060 4.961968 2.668493 18 O 4.348089 4.937532 3.649976 5.132468 3.285635 19 C 5.006217 6.040354 4.591388 5.096747 2.521963 20 H 5.779677 6.775683 5.455182 5.913725 2.188680 21 H 4.290973 5.354625 4.059337 4.234481 2.544203 22 H 5.605500 6.664934 5.083277 5.588532 3.609584 16 17 18 19 20 16 C 0.000000 17 O 1.379189 0.000000 18 O 1.208452 2.188509 0.000000 19 C 2.476339 1.446709 3.532039 0.000000 20 H 2.799698 2.100065 3.932013 1.090996 0.000000 21 H 2.826486 2.095345 3.891070 1.099291 1.824550 22 H 3.288606 1.985370 4.169365 1.099577 1.803479 21 22 21 H 0.000000 22 H 1.802239 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1350984 0.8024533 0.7062644 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.4124443818 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000330 -0.000082 0.000003 Rot= 1.000000 0.000005 0.000035 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.168470823357 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.56D-04 Max=5.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.33D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.19D-05 Max=3.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.17D-06 Max=5.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=1.16D-06 Max=9.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.93D-07 Max=1.90D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.47D-08 Max=3.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.58D-09 Max=5.41D-08 NDo= 69 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 0.029559481 0.002525162 -0.003601111 2 6 -0.004179644 -0.001912489 -0.011112266 3 6 -0.000778604 -0.009271521 -0.000558525 4 6 -0.010543660 0.003441136 0.005820487 5 6 0.004715111 0.001602844 -0.004026025 6 1 0.005476450 0.000166755 0.000902454 7 1 -0.002480829 0.000833934 -0.001500291 8 1 0.001415349 -0.001526551 0.000255094 9 8 -0.003305044 0.003709921 -0.000910846 10 8 -0.001844815 0.000558030 -0.000698287 11 6 -0.001216941 0.000663702 -0.000622708 12 1 -0.000093234 0.000070152 -0.000063465 13 1 -0.000086174 0.000023646 -0.000038661 14 1 -0.000093230 0.000062174 -0.000051871 15 1 0.000347742 -0.001003145 0.000419054 16 6 -0.009716966 0.003113945 0.004775481 17 8 -0.001447790 -0.000907455 0.002247335 18 8 -0.005122324 -0.003574646 0.007473087 19 6 -0.000527126 0.001109289 0.001018015 20 1 0.000002911 0.000124324 0.000100333 21 1 -0.000030658 0.000092715 0.000149870 22 1 -0.000050006 0.000098077 0.000022848 ------------------------------------------------------------------- Cartesian Forces: Max 0.029559481 RMS 0.004973522 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 = 0.000000439 at pt 45 Maximum DWI gradient std dev = 0.001950711 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 2.28748 # 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 1.313093 0.904954 -1.298107 2 6 0 1.151895 2.094738 -0.656223 3 6 0 0.070340 2.014630 0.315355 4 6 0 -0.866054 1.165966 -0.190533 5 6 0 1.271687 -0.441534 -0.657990 6 1 0 1.712723 0.851557 -2.316148 7 1 0 1.635458 3.021716 -0.942979 8 1 0 0.093996 2.425762 1.318697 9 8 0 0.928500 -1.510376 -1.113604 10 8 0 1.929790 -0.354019 0.550564 11 6 0 2.129458 -1.592251 1.290781 12 1 0 2.936446 -1.327737 1.982408 13 1 0 1.199556 -1.828625 1.819233 14 1 0 2.415357 -2.404975 0.614826 15 1 0 -1.034773 1.043264 -1.264697 16 6 0 -1.626464 0.280468 0.691303 17 8 0 -2.268235 -0.826999 0.177415 18 8 0 -1.687295 0.404208 1.891820 19 6 0 -2.182960 -1.195556 -1.219096 20 1 0 -2.567056 -0.398227 -1.857037 21 1 0 -1.151982 -1.482989 -1.469860 22 1 0 -2.840184 -2.076365 -1.255420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361464 0.000000 3 C 2.319283 1.456072 0.000000 4 C 2.458359 2.269715 1.361244 0.000000 5 C 1.491474 2.539100 2.902305 2.715237 0.000000 6 H 1.094972 2.148343 3.312849 3.356663 2.148508 7 H 2.170418 1.084135 2.246603 3.204301 3.493944 8 H 3.262931 2.264739 1.084567 2.187820 3.676362 9 O 2.452707 3.640872 3.899234 3.351908 1.211522 10 O 2.320110 2.838638 3.020492 3.267465 1.378898 11 C 3.688472 4.282563 4.266264 4.333030 2.420254 12 H 4.287419 4.675504 4.707977 5.039766 3.244762 13 H 4.147669 4.639282 4.278713 4.156137 2.840045 14 H 3.978685 4.843483 5.012155 4.916084 2.604447 15 H 2.352174 2.501471 2.159026 1.094236 2.809356 16 C 3.603989 3.581436 2.455157 1.462862 3.277371 17 O 4.242963 4.574799 3.682772 2.464428 3.657531 18 O 4.407801 4.172700 2.857968 2.364510 3.996547 19 C 4.079311 4.718487 4.211555 2.892917 3.580221 20 H 4.131131 4.635453 4.182944 2.849095 4.021883 21 H 3.436331 4.332434 4.112712 2.955571 2.760060 22 H 5.112710 5.804640 5.260677 3.942574 4.465096 6 7 8 9 10 6 H 0.000000 7 H 2.569271 0.000000 8 H 4.279077 2.801151 0.000000 9 O 2.764027 4.590072 4.701667 0.000000 10 O 3.117462 3.703091 3.418677 2.260354 0.000000 11 C 4.376735 5.149991 4.504256 2.688879 1.456368 12 H 4.972364 5.400759 4.754871 3.694658 2.002913 13 H 4.954603 5.598717 4.424095 2.962479 2.077794 14 H 4.437264 5.699472 5.405569 2.449188 2.108632 15 H 2.948056 3.338848 3.139960 3.224647 3.746493 16 C 4.530019 4.563491 2.820619 3.604532 3.615153 17 O 4.988329 5.595239 4.178889 3.514661 4.241033 18 O 5.428373 5.091966 2.754660 4.420473 3.931562 19 C 4.535476 5.695783 4.973818 3.129125 4.555722 20 H 4.482103 5.494782 5.014120 3.742790 5.100993 21 H 3.791153 5.323513 4.960529 2.110941 3.854090 22 H 5.516053 6.791128 5.958577 3.813586 5.383374 11 12 13 14 15 11 C 0.000000 12 H 1.095238 0.000000 13 H 1.095378 1.815022 0.000000 14 H 1.095068 1.817211 1.805809 0.000000 15 H 4.846521 5.651188 4.769759 5.227462 0.000000 16 C 4.239505 5.007337 3.702281 4.853223 2.181260 17 O 4.600532 5.531496 3.965399 4.961589 2.664394 18 O 4.349103 4.938302 3.650304 5.133612 3.285998 19 C 5.005377 6.039489 4.590603 5.096125 2.516491 20 H 5.778555 6.774501 5.454206 5.912832 2.185556 21 H 4.289630 5.353270 4.057995 4.233424 2.537279 22 H 5.604895 6.664341 5.082751 5.588069 3.604398 16 17 18 19 20 16 C 0.000000 17 O 1.379287 0.000000 18 O 1.208409 2.189188 0.000000 19 C 2.477491 1.446841 3.533090 0.000000 20 H 2.799889 2.100507 3.933422 1.090977 0.000000 21 H 2.829407 2.095199 3.892167 1.099281 1.824569 22 H 3.288998 1.985210 4.169834 1.099585 1.803522 21 22 21 H 0.000000 22 H 1.802251 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1355265 0.8006117 0.7054784 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.2982064921 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000313 -0.000067 0.000010 Rot= 1.000000 0.000003 0.000034 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.170754491409 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=5.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.12D-05 Max=3.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.04D-06 Max=5.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=1.14D-06 Max=9.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.89D-07 Max=1.76D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.62D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.30D-09 Max=5.01D-08 NDo= 69 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 0.028432209 0.002415867 -0.003098116 2 6 -0.004150480 -0.001755692 -0.010758905 3 6 -0.000429525 -0.008939722 -0.001014195 4 6 -0.009852455 0.002811297 0.005232822 5 6 0.005290830 0.001572507 -0.004070592 6 1 0.005247868 0.000201860 0.000962990 7 1 -0.002356636 0.000749785 -0.001425679 8 1 0.001358603 -0.001454856 0.000180793 9 8 -0.003339496 0.003983211 -0.001076892 10 8 -0.001685645 0.000514434 -0.000608378 11 6 -0.001283168 0.000632988 -0.000578610 12 1 -0.000101192 0.000060228 -0.000053786 13 1 -0.000097455 0.000028276 -0.000041434 14 1 -0.000101249 0.000056737 -0.000045893 15 1 0.000141131 -0.000812576 0.000399834 16 6 -0.009338076 0.002867289 0.004775369 17 8 -0.001665953 -0.000887560 0.002403355 18 8 -0.005414509 -0.003559030 0.007390066 19 6 -0.000573775 0.001174553 0.001131585 20 1 0.000001651 0.000133398 0.000112827 21 1 -0.000031554 0.000104317 0.000162874 22 1 -0.000051125 0.000102689 0.000019964 ------------------------------------------------------------------- Cartesian Forces: Max 0.028432209 RMS 0.004804066 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 = 0.000000339 at pt 33 Maximum DWI gradient std dev = 0.001948996 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 2.46343 # 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 1.330405 0.906420 -1.299859 2 6 0 1.149333 2.093684 -0.662795 3 6 0 0.070149 2.009158 0.314582 4 6 0 -0.871974 1.167536 -0.187437 5 6 0 1.275133 -0.440570 -0.660521 6 1 0 1.750909 0.853142 -2.309369 7 1 0 1.618613 3.027251 -0.953357 8 1 0 0.103857 2.415282 1.319918 9 8 0 0.926942 -1.508452 -1.114148 10 8 0 1.929049 -0.353789 0.550303 11 6 0 2.128640 -1.591870 1.290437 12 1 0 2.935667 -1.327334 1.982051 13 1 0 1.198788 -1.828396 1.818915 14 1 0 2.414576 -2.404581 0.614512 15 1 0 -1.034388 1.037847 -1.261894 16 6 0 -1.632139 0.282171 0.694264 17 8 0 -2.269064 -0.827407 0.178571 18 8 0 -1.689888 0.402556 1.895244 19 6 0 -2.183332 -1.194806 -1.218356 20 1 0 -2.567050 -0.397206 -1.856153 21 1 0 -1.152218 -1.482172 -1.468605 22 1 0 -2.840567 -2.075589 -1.255281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359498 0.000000 3 C 2.326090 1.458440 0.000000 4 C 2.481157 2.273631 1.359392 0.000000 5 C 1.492042 2.537375 2.898962 2.723946 0.000000 6 H 1.094885 2.147568 3.323620 3.388356 2.149128 7 H 2.168191 1.084526 2.245422 3.201280 3.497072 8 H 3.262563 2.264419 1.084792 2.186603 3.667413 9 O 2.455378 3.637109 3.892165 3.354968 1.211358 10 O 2.317240 2.840719 3.015724 3.271761 1.378851 11 C 3.686227 4.284561 4.261112 4.336141 2.420786 12 H 4.282226 4.678628 4.703597 5.042736 3.244520 13 H 4.150095 4.641556 4.273601 4.158018 2.842445 14 H 3.975295 4.844247 5.006734 4.919812 2.604108 15 H 2.368746 2.498469 2.156090 1.094375 2.807357 16 C 3.625311 3.586053 2.454471 1.462572 3.287861 17 O 4.260058 4.574507 3.679201 2.462849 3.662657 18 O 4.425464 4.179073 2.859614 2.364685 4.004266 19 C 4.094892 4.714814 4.206360 2.891905 3.583439 20 H 4.147175 4.630350 4.178217 2.847159 4.024150 21 H 3.449241 4.328189 4.106498 2.956499 2.762241 22 H 5.127511 5.801136 5.255654 3.941257 4.468335 6 7 8 9 10 6 H 0.000000 7 H 2.565740 0.000000 8 H 4.280746 2.799423 0.000000 9 O 2.772112 4.590955 4.690185 0.000000 10 O 3.109042 3.713327 3.404613 2.260058 0.000000 11 C 4.367994 5.160525 4.489753 2.689437 1.456187 12 H 4.957259 5.414209 4.739699 3.695163 2.002741 13 H 4.953606 5.607054 4.410972 2.962958 2.077769 14 H 4.427447 5.709340 5.391484 2.450381 2.108460 15 H 2.981476 3.330366 3.139854 3.217497 3.742014 16 C 4.559916 4.562620 2.820512 3.609097 3.620391 17 O 5.017398 5.590500 4.177136 3.514171 4.241067 18 O 5.451686 5.094087 2.756734 4.422238 3.934162 19 C 4.567566 5.687775 4.970594 3.127785 4.554903 20 H 4.518135 5.482857 5.013109 3.740777 5.099786 21 H 3.819519 5.317696 4.954164 2.109321 3.852719 22 H 5.547091 6.783393 5.955603 3.812569 5.382747 11 12 13 14 15 11 C 0.000000 12 H 1.095263 0.000000 13 H 1.095380 1.815055 0.000000 14 H 1.095050 1.817184 1.805745 0.000000 15 H 4.840925 5.646113 4.763802 5.221739 0.000000 16 C 4.243927 5.011363 3.705871 4.858076 2.180575 17 O 4.600049 5.530975 3.964682 4.961251 2.660553 18 O 4.350251 4.939212 3.650674 5.134873 3.286456 19 C 5.004479 6.038569 4.589682 5.095461 2.511316 20 H 5.777348 6.773244 5.453069 5.911881 2.182103 21 H 4.288168 5.351804 4.056463 4.232285 2.531227 22 H 5.604256 6.663713 5.082142 5.587566 3.599418 16 17 18 19 20 16 C 0.000000 17 O 1.379412 0.000000 18 O 1.208379 2.189799 0.000000 19 C 2.478586 1.446975 3.534056 0.000000 20 H 2.800042 2.100946 3.934718 1.090958 0.000000 21 H 2.832179 2.095055 3.893170 1.099273 1.824580 22 H 3.289385 1.985070 4.170260 1.099590 1.803559 21 22 21 H 0.000000 22 H 1.802268 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1360161 0.7987226 0.7046603 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.1815614851 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000296 -0.000053 0.000016 Rot= 1.000000 0.000002 0.000034 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.172946931151 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.48D-04 Max=5.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.29D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.05D-05 Max=3.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.91D-06 Max=4.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=1.11D-06 Max=9.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.85D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.22D-08 Max=3.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.07D-09 Max=4.51D-08 NDo= 69 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 0.027184480 0.002325237 -0.002615468 2 6 -0.004045877 -0.001628656 -0.010376591 3 6 -0.000144448 -0.008599075 -0.001450984 4 6 -0.009169040 0.002223434 0.004686746 5 6 0.005773611 0.001544830 -0.004066129 6 1 0.004986990 0.000234920 0.001006790 7 1 -0.002220396 0.000666648 -0.001350237 8 1 0.001298377 -0.001385580 0.000112096 9 8 -0.003320423 0.004250421 -0.001251654 10 8 -0.001487010 0.000465735 -0.000513566 11 6 -0.001343814 0.000589041 -0.000523551 12 1 -0.000109128 0.000047923 -0.000042269 13 1 -0.000109176 0.000033260 -0.000044236 14 1 -0.000109179 0.000049890 -0.000038777 15 1 -0.000038260 -0.000645968 0.000374484 16 6 -0.008883400 0.002596490 0.004737856 17 8 -0.001881181 -0.000858474 0.002545795 18 8 -0.005676799 -0.003504725 0.007246657 19 6 -0.000620595 0.001231084 0.001245237 20 1 -0.000000176 0.000141654 0.000125327 21 1 -0.000032584 0.000115480 0.000175277 22 1 -0.000051971 0.000106432 0.000017197 ------------------------------------------------------------------- Cartesian Forces: Max 0.027184480 RMS 0.004621773 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 = 0.000000261 at pt 33 Maximum DWI gradient std dev = 0.001968067 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 2.63939 # 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 1.347668 0.907895 -1.301389 2 6 0 1.146742 2.092659 -0.669408 3 6 0 0.070119 2.003660 0.313498 4 6 0 -0.877728 1.168809 -0.184545 5 6 0 1.279021 -0.439576 -0.663150 6 1 0 1.788743 0.855041 -2.302006 7 1 0 1.602074 3.032396 -0.963622 8 1 0 0.113696 2.404845 1.320682 9 8 0 0.925335 -1.506313 -1.114805 10 8 0 1.928379 -0.353574 0.550076 11 6 0 2.127746 -1.591504 1.290117 12 1 0 2.934790 -1.327017 1.981773 13 1 0 1.197892 -1.828117 1.818560 14 1 0 2.413699 -2.404226 0.614242 15 1 0 -1.035266 1.033382 -1.259144 16 6 0 -1.637760 0.283771 0.697325 17 8 0 -2.270036 -0.827819 0.179847 18 8 0 -1.692720 0.400865 1.898741 19 6 0 -2.183752 -1.193989 -1.217508 20 1 0 -2.567059 -0.396079 -1.855133 21 1 0 -1.152475 -1.481235 -1.467201 22 1 0 -2.840973 -2.074751 -1.255157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357732 0.000000 3 C 2.332529 1.460528 0.000000 4 C 2.503558 2.277514 1.357732 0.000000 5 C 1.492562 2.535696 2.895633 2.732679 0.000000 6 H 1.094794 2.146913 3.333745 3.419380 2.149814 7 H 2.166175 1.084894 2.244152 3.198333 3.499891 8 H 3.261717 2.263869 1.085020 2.185501 3.658457 9 O 2.457963 3.633180 3.884759 3.357484 1.211203 10 O 2.314401 2.842914 3.010923 3.275905 1.378760 11 C 3.683941 4.286627 4.255916 4.338990 2.421265 12 H 4.277024 4.681887 4.699244 5.045530 3.244185 13 H 4.152382 4.643823 4.268443 4.159591 2.844910 14 H 3.971927 4.845091 5.001227 4.923224 2.603665 15 H 2.386610 2.496200 2.153258 1.094496 2.807266 16 C 3.646528 3.590750 2.454015 1.462407 3.298747 17 O 4.277212 4.574363 3.675794 2.461265 3.668403 18 O 4.443182 4.185702 2.861739 2.365170 4.012589 19 C 4.110460 4.711121 4.201056 2.890593 3.587095 20 H 4.163181 4.625157 4.173298 2.844922 4.026792 21 H 3.462102 4.323839 4.100014 2.956928 2.764728 22 H 5.142279 5.797610 5.250578 3.939699 4.471982 6 7 8 9 10 6 H 0.000000 7 H 2.562614 0.000000 8 H 4.281535 2.797701 0.000000 9 O 2.780452 4.591374 4.678409 0.000000 10 O 3.100745 3.723245 3.390544 2.259809 0.000000 11 C 4.359341 5.170699 4.475281 2.690112 1.455980 12 H 4.942222 5.427335 4.724659 3.695788 2.002550 13 H 4.952525 5.615024 4.397878 2.963524 2.077724 14 H 4.417906 5.718850 5.377382 2.451750 2.108275 15 H 3.015692 3.322492 3.139510 3.211672 3.739000 16 C 4.589472 4.561821 2.820484 3.613540 3.625636 17 O 5.046315 5.585876 4.175380 3.513811 4.241305 18 O 5.474773 5.096445 2.759208 4.424138 3.937059 19 C 4.599498 5.679724 4.967120 3.126422 4.554149 20 H 4.553901 5.470914 5.011729 3.738652 5.098608 21 H 3.847837 5.311684 4.947433 2.107630 3.851322 22 H 5.577979 6.775589 5.952462 3.811547 5.382196 11 12 13 14 15 11 C 0.000000 12 H 1.095290 0.000000 13 H 1.095384 1.815090 0.000000 14 H 1.095031 1.817156 1.805677 0.000000 15 H 4.836673 5.642373 4.758932 5.217479 0.000000 16 C 4.248187 5.015242 3.709200 4.862772 2.180066 17 O 4.599609 5.530492 3.963900 4.960960 2.656957 18 O 4.351542 4.940274 3.651086 5.136258 3.287029 19 C 5.003521 6.037596 4.588611 5.094756 2.506378 20 H 5.776057 6.771915 5.451754 5.910873 2.178291 21 H 4.286585 5.350227 4.054723 4.231065 2.525930 22 H 5.603581 6.663051 5.081437 5.587019 3.594591 16 17 18 19 20 16 C 0.000000 17 O 1.379561 0.000000 18 O 1.208359 2.190332 0.000000 19 C 2.479610 1.447110 3.534923 0.000000 20 H 2.800149 2.101373 3.935881 1.090940 0.000000 21 H 2.834769 2.094913 3.894063 1.099268 1.824583 22 H 3.289762 1.984955 4.170639 1.099591 1.803591 21 22 21 H 0.000000 22 H 1.802290 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1365729 0.7967858 0.7038110 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.0629608172 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000278 -0.000042 0.000022 Rot= 1.000000 0.000001 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.175043420462 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.45D-04 Max=5.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.27D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.99D-05 Max=3.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.78D-06 Max=4.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=1.09D-06 Max=9.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.82D-07 Max=1.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=3.11D-08 Max=3.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.87D-09 Max=3.98D-08 NDo= 69 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 0.025856171 0.002248767 -0.002166473 2 6 -0.003877861 -0.001527028 -0.009972952 3 6 0.000082835 -0.008256410 -0.001858023 4 6 -0.008508123 0.001683466 0.004183838 5 6 0.006160663 0.001521778 -0.004015262 6 1 0.004703885 0.000264626 0.001033721 7 1 -0.002077029 0.000586571 -0.001275341 8 1 0.001236188 -0.001319587 0.000049699 9 8 -0.003249288 0.004508935 -0.001432290 10 8 -0.001254154 0.000412499 -0.000417811 11 6 -0.001399325 0.000533026 -0.000459216 12 1 -0.000117020 0.000033587 -0.000029231 13 1 -0.000121213 0.000038530 -0.000047034 14 1 -0.000116979 0.000041795 -0.000030708 15 1 -0.000190004 -0.000504260 0.000345894 16 6 -0.008375515 0.002310074 0.004668284 17 8 -0.002090447 -0.000823056 0.002672822 18 8 -0.005906209 -0.003414668 0.007054215 19 6 -0.000667478 0.001277435 0.001356709 20 1 -0.000002608 0.000148868 0.000137566 21 1 -0.000033826 0.000125823 0.000186846 22 1 -0.000052664 0.000109229 0.000014748 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856171 RMS 0.004431740 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 = 0.000000201 at pt 28 Maximum DWI gradient std dev = 0.001999212 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 2.81535 # 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 1.364857 0.909391 -1.302702 2 6 0 1.144155 2.091649 -0.676065 3 6 0 0.070227 1.998126 0.312095 4 6 0 -0.883325 1.169792 -0.181842 5 6 0 1.283333 -0.438547 -0.665858 6 1 0 1.826091 0.857258 -2.294122 7 1 0 1.585891 3.037150 -0.973786 8 1 0 0.123512 2.394416 1.320999 9 8 0 0.923697 -1.503939 -1.115588 10 8 0 1.927803 -0.353377 0.549887 11 6 0 2.126772 -1.591162 1.289827 12 1 0 2.933805 -1.326808 1.981593 13 1 0 1.196854 -1.827780 1.818166 14 1 0 2.412716 -2.403923 0.614028 15 1 0 -1.037312 1.029755 -1.256473 16 6 0 -1.643298 0.285251 0.700481 17 8 0 -2.271160 -0.828232 0.181247 18 8 0 -1.695800 0.399144 1.902302 19 6 0 -2.184224 -1.193103 -1.216543 20 1 0 -2.567092 -0.394842 -1.853965 21 1 0 -1.152755 -1.480171 -1.465636 22 1 0 -2.841405 -2.073854 -1.255044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356141 0.000000 3 C 2.338585 1.462371 0.000000 4 C 2.525561 2.281393 1.356234 0.000000 5 C 1.493035 2.534041 2.892299 2.741429 0.000000 6 H 1.094699 2.146360 3.343202 3.449686 2.150567 7 H 2.164348 1.085238 2.242833 3.195501 3.502403 8 H 3.260375 2.263105 1.085252 2.184480 3.649447 9 O 2.460446 3.629055 3.877003 3.359471 1.211056 10 O 2.311619 2.845210 3.006111 3.279926 1.378635 11 C 3.681643 4.288749 4.250686 4.341585 2.421697 12 H 4.271859 4.685279 4.694943 5.048162 3.243773 13 H 4.154534 4.646062 4.263226 4.160843 2.847424 14 H 3.968617 4.846005 4.995644 4.926331 2.603137 15 H 2.405626 2.494652 2.150533 1.094603 2.808937 16 C 3.667600 3.595532 2.453763 1.462349 3.309976 17 O 4.294421 4.574392 3.672535 2.459678 3.674761 18 O 4.460944 4.192600 2.864324 2.365939 4.021494 19 C 4.126000 4.707422 4.195620 2.888982 3.591179 20 H 4.179131 4.619896 4.168161 2.842384 4.029800 21 H 3.474899 4.319389 4.093234 2.956861 2.767518 22 H 5.157001 5.794076 5.245431 3.937903 4.476029 6 7 8 9 10 6 H 0.000000 7 H 2.559865 0.000000 8 H 4.281440 2.796015 0.000000 9 O 2.788998 4.591307 4.666307 0.000000 10 O 3.092632 3.732849 3.376455 2.259608 0.000000 11 C 4.350846 5.180519 4.460814 2.690914 1.455751 12 H 4.927363 5.440153 4.709739 3.696544 2.002345 13 H 4.951392 5.622623 4.384767 2.964186 2.077662 14 H 4.408715 5.728008 5.363238 2.453308 2.108078 15 H 3.050499 3.315229 3.138976 3.207025 3.737365 16 C 4.618603 4.561116 2.820503 3.617840 3.630880 17 O 5.075016 5.581408 4.173601 3.513612 4.241778 18 O 5.497595 5.099064 2.762049 4.426189 3.940281 19 C 4.631175 5.671661 4.963372 3.125058 4.553481 20 H 4.589286 5.458988 5.009960 3.736430 5.097481 21 H 3.876014 5.305496 4.940305 2.105885 3.849914 22 H 5.608620 6.767749 5.949132 3.810543 5.381744 11 12 13 14 15 11 C 0.000000 12 H 1.095320 0.000000 13 H 1.095389 1.815126 0.000000 14 H 1.095011 1.817126 1.805605 0.000000 15 H 4.833661 5.639878 4.755040 5.214558 0.000000 16 C 4.252257 5.018950 3.712221 4.867277 2.179719 17 O 4.599220 5.530053 3.963045 4.960726 2.653589 18 O 4.352988 4.941502 3.651536 5.137776 3.287725 19 C 5.002503 6.036570 4.587371 5.094010 2.501619 20 H 5.774684 6.770520 5.450243 5.909813 2.174097 21 H 4.284880 5.348540 4.052759 4.229764 2.521270 22 H 5.602869 6.662353 5.080621 5.586427 3.589867 16 17 18 19 20 16 C 0.000000 17 O 1.379731 0.000000 18 O 1.208347 2.190781 0.000000 19 C 2.480547 1.447241 3.535677 0.000000 20 H 2.800199 2.101782 3.936891 1.090924 0.000000 21 H 2.837148 2.094774 3.894834 1.099265 1.824579 22 H 3.290124 1.984864 4.170968 1.099587 1.803618 21 22 21 H 0.000000 22 H 1.802317 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1372017 0.7948007 0.7029307 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.9427730161 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000260 -0.000032 0.000027 Rot= 1.000000 -0.000001 0.000033 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.177041436948 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.41D-04 Max=5.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.93D-05 Max=3.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.66D-06 Max=4.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=9.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.78D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=3.02D-08 Max=3.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-09 Max=3.46D-08 NDo= 69 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 0.024479269 0.002182241 -0.001760115 2 6 -0.003659478 -0.001446048 -0.009553572 3 6 0.000260107 -0.007916468 -0.002227232 4 6 -0.007878054 0.001193676 0.003723163 5 6 0.006453328 0.001504768 -0.003921642 6 1 0.004407236 0.000289989 0.001044370 7 1 -0.001930558 0.000510974 -0.001201740 8 1 0.001173052 -0.001257069 -0.000006107 9 8 -0.003128938 0.004755435 -0.001615811 10 8 -0.000992691 0.000355250 -0.000324476 11 6 -0.001450242 0.000466388 -0.000387510 12 1 -0.000124843 0.000017612 -0.000015016 13 1 -0.000133443 0.000044021 -0.000049808 14 1 -0.000124622 0.000032628 -0.000021881 15 1 -0.000315162 -0.000386587 0.000316240 16 6 -0.007835022 0.002016418 0.004571704 17 8 -0.002291140 -0.000784181 0.002783131 18 8 -0.006100144 -0.003292105 0.006823159 19 6 -0.000714343 0.001312219 0.001463709 20 1 -0.000005657 0.000154823 0.000149267 21 1 -0.000035339 0.000135009 0.000197390 22 1 -0.000053318 0.000111007 0.000012778 ------------------------------------------------------------------- Cartesian Forces: Max 0.024479269 RMS 0.004237897 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 = 0.000000156 at pt 28 Maximum DWI gradient std dev = 0.002036301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 2.99131 # 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 1.381944 0.910917 -1.303811 2 6 0 1.141603 2.090642 -0.682763 3 6 0 0.070454 1.992546 0.310369 4 6 0 -0.888775 1.170490 -0.179316 5 6 0 1.288050 -0.437471 -0.668627 6 1 0 1.862830 0.859787 -2.285789 7 1 0 1.570107 3.041518 -0.983854 8 1 0 0.133300 2.383961 1.320881 9 8 0 0.922051 -1.501313 -1.116511 10 8 0 1.927345 -0.353202 0.549738 11 6 0 2.125712 -1.590854 1.289576 12 1 0 2.932703 -1.326730 1.981529 13 1 0 1.195657 -1.827378 1.817727 14 1 0 2.411617 -2.403688 0.613881 15 1 0 -1.040428 1.026852 -1.253899 16 6 0 -1.648732 0.286596 0.703724 17 8 0 -2.272449 -0.828644 0.182774 18 8 0 -1.699136 0.397408 1.905916 19 6 0 -2.184755 -1.192150 -1.215454 20 1 0 -2.567155 -0.393495 -1.852639 21 1 0 -1.153065 -1.478979 -1.463905 22 1 0 -2.841865 -2.072900 -1.254941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354701 0.000000 3 C 2.344249 1.463999 0.000000 4 C 2.547161 2.285294 1.354875 0.000000 5 C 1.493461 2.532391 2.888937 2.750187 0.000000 6 H 1.094599 2.145896 3.351984 3.479238 2.151387 7 H 2.162692 1.085558 2.241498 3.192824 3.504610 8 H 3.258524 2.262145 1.085491 2.183516 3.640340 9 O 2.462810 3.624704 3.868883 3.360945 1.210914 10 O 2.308918 2.847599 3.001312 3.283852 1.378482 11 C 3.679362 4.290921 4.245431 4.343938 2.422092 12 H 4.266776 4.688808 4.690718 5.050648 3.243300 13 H 4.156557 4.648253 4.257937 4.161760 2.849971 14 H 3.965397 4.846981 4.989994 4.929148 2.602545 15 H 2.425659 2.493813 2.147920 1.094696 2.812223 16 C 3.688492 3.600402 2.453690 1.462383 3.321492 17 O 4.311682 4.574619 3.669413 2.458089 3.681718 18 O 4.478738 4.199773 2.867348 2.366968 4.030952 19 C 4.141502 4.703737 4.190035 2.887078 3.595682 20 H 4.195008 4.614589 4.162785 2.839546 4.033165 21 H 3.487621 4.314844 4.086139 2.956299 2.770603 22 H 5.171665 5.790552 5.240196 3.935875 4.480467 6 7 8 9 10 6 H 0.000000 7 H 2.557474 0.000000 8 H 4.280474 2.794387 0.000000 9 O 2.797690 4.590739 4.653854 0.000000 10 O 3.084756 3.742144 3.362339 2.259460 0.000000 11 C 4.342578 5.189995 4.446329 2.691853 1.455504 12 H 4.912788 5.452683 4.694927 3.697438 2.002131 13 H 4.950235 5.629851 4.371594 2.964951 2.077585 14 H 4.399946 5.736825 5.349034 2.455065 2.107873 15 H 3.085712 3.308579 3.138292 3.203407 3.737022 16 C 4.647236 4.560531 2.820543 3.621988 3.636121 17 O 5.103444 5.577133 4.171780 3.513610 4.242520 18 O 5.520126 5.101964 2.765227 4.428411 3.943856 19 C 4.662511 5.663618 4.959329 3.123718 4.552922 20 H 4.624187 5.447113 5.007789 3.734127 5.096427 21 H 3.903965 5.299151 4.932755 2.104112 3.848513 22 H 5.638923 6.759901 5.945593 3.809585 5.381412 11 12 13 14 15 11 C 0.000000 12 H 1.095351 0.000000 13 H 1.095395 1.815161 0.000000 14 H 1.094991 1.817094 1.805530 0.000000 15 H 4.831780 5.638538 4.752010 5.212852 0.000000 16 C 4.256109 5.022464 3.714893 4.871564 2.179519 17 O 4.598891 5.529667 3.962107 4.960553 2.650429 18 O 4.354598 4.942904 3.652023 5.139434 3.288545 19 C 5.001427 6.035494 4.585944 5.093223 2.496985 20 H 5.773230 6.769063 5.448519 5.908703 2.169510 21 H 4.283054 5.346746 4.050553 4.228384 2.517137 22 H 5.602121 6.661617 5.079680 5.585784 3.585198 16 17 18 19 20 16 C 0.000000 17 O 1.379918 0.000000 18 O 1.208340 2.191144 0.000000 19 C 2.481382 1.447366 3.536308 0.000000 20 H 2.800182 2.102169 3.937731 1.090910 0.000000 21 H 2.839288 2.094638 3.895474 1.099265 1.824566 22 H 3.290465 1.984800 4.171243 1.099579 1.803638 21 22 21 H 0.000000 22 H 1.802347 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379061 0.7927668 0.7020194 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.8212782269 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000241 -0.000023 0.000032 Rot= 1.000000 -0.000002 0.000032 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.178940169590 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=5.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.24D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.88D-05 Max=2.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.54D-06 Max=4.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=9.45D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.75D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.94D-08 Max=3.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.56D-09 Max=2.99D-08 NDo= 69 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 0.023079382 0.002122223 -0.001401560 2 6 -0.003403763 -0.001381155 -0.009122854 3 6 0.000395383 -0.007582552 -0.002552912 4 6 -0.007282672 0.000753919 0.003302620 5 6 0.006655938 0.001494287 -0.003790098 6 1 0.004104393 0.000310365 0.001039872 7 1 -0.001784226 0.000440803 -0.001129803 8 1 0.001109663 -0.001197837 -0.000055287 9 8 -0.002963273 0.004986398 -0.001798990 10 8 -0.000708367 0.000294560 -0.000236229 11 6 -0.001497144 0.000390767 -0.000310488 12 1 -0.000132575 0.000000409 0.000000012 13 1 -0.000145751 0.000049676 -0.000052556 14 1 -0.000132092 0.000022576 -0.000012504 15 1 -0.000415680 -0.000290972 0.000287054 16 6 -0.007280129 0.001723437 0.004452596 17 8 -0.002480954 -0.000744404 0.002875934 18 8 -0.006256509 -0.003140459 0.006562797 19 6 -0.000761144 0.001334176 0.001564072 20 1 -0.000009303 0.000159318 0.000160163 21 1 -0.000037156 0.000142764 0.000206759 22 1 -0.000054022 0.000111702 0.000011401 ------------------------------------------------------------------- Cartesian Forces: Max 0.023079382 RMS 0.004043293 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 = 0.000000120 at pt 28 Maximum DWI gradient std dev = 0.002074516 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 3.16727 # 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 1.398906 0.912480 -1.304729 2 6 0 1.139114 2.089627 -0.689497 3 6 0 0.070785 1.986911 0.308319 4 6 0 -0.894086 1.170911 -0.176959 5 6 0 1.293147 -0.436341 -0.671436 6 1 0 1.898853 0.862614 -2.277088 7 1 0 1.554758 3.045507 -0.993829 8 1 0 0.143056 2.373454 1.320340 9 8 0 0.920420 -1.498417 -1.117589 10 8 0 1.927029 -0.353052 0.549628 11 6 0 2.124560 -1.590589 1.289371 12 1 0 2.931471 -1.326807 1.981599 13 1 0 1.194282 -1.826902 1.817240 14 1 0 2.410391 -2.403534 0.613812 15 1 0 -1.044522 1.024567 -1.251431 16 6 0 -1.654042 0.287795 0.707049 17 8 0 -2.273913 -0.829057 0.184434 18 8 0 -1.702733 0.395670 1.909574 19 6 0 -2.185350 -1.191134 -1.214231 20 1 0 -2.567258 -0.392041 -1.851147 21 1 0 -1.153409 -1.477659 -1.461999 22 1 0 -2.842358 -2.071893 -1.254841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353395 0.000000 3 C 2.349517 1.465440 0.000000 4 C 2.568358 2.289244 1.353635 0.000000 5 C 1.493842 2.530725 2.885522 2.758940 0.000000 6 H 1.094493 2.145509 3.360090 3.508005 2.152274 7 H 2.161192 1.085856 2.240176 3.190333 3.506514 8 H 3.256162 2.261003 1.085737 2.182585 3.631092 9 O 2.465034 3.620103 3.860389 3.361923 1.210777 10 O 2.306323 2.850074 2.996548 3.287716 1.378311 11 C 3.677130 4.293135 4.240161 4.346058 2.422457 12 H 4.261821 4.692475 4.686590 5.053004 3.242782 13 H 4.158459 4.650373 4.252559 4.162330 2.852533 14 H 3.962304 4.848016 4.984284 4.931687 2.601912 15 H 2.446577 2.493669 2.145422 1.094777 2.816973 16 C 3.709174 3.605365 2.453775 1.462496 3.333244 17 O 4.328990 4.575065 3.666420 2.456501 3.689262 18 O 4.496554 4.207226 2.870789 2.368233 4.040934 19 C 4.156955 4.700085 4.184289 2.884883 3.600594 20 H 4.210795 4.609262 4.157159 2.836411 4.036880 21 H 3.500258 4.310215 4.078716 2.955250 2.773981 22 H 5.186260 5.787053 5.234860 3.933620 4.485286 6 7 8 9 10 6 H 0.000000 7 H 2.555421 0.000000 8 H 4.278662 2.792837 0.000000 9 O 2.806463 4.589656 4.641031 0.000000 10 O 3.077167 3.751139 3.348192 2.259365 0.000000 11 C 4.334602 5.199140 4.431811 2.692936 1.455244 12 H 4.898600 5.464946 4.680219 3.698478 2.001910 13 H 4.949084 5.636703 4.358322 2.965826 2.077496 14 H 4.391662 5.745316 5.334754 2.457030 2.107661 15 H 3.121162 3.302547 3.137490 3.200680 3.737881 16 C 4.675313 4.560083 2.820578 3.625977 3.641365 17 O 5.131551 5.573085 4.169904 3.513839 4.243566 18 O 5.542345 5.105157 2.768711 4.430825 3.947810 19 C 4.693427 5.655627 4.954979 3.122431 4.552498 20 H 4.658512 5.435324 5.005206 3.731765 5.095473 21 H 3.931609 5.292673 4.924764 2.102336 3.847139 22 H 5.668810 6.752077 5.941831 3.808702 5.381224 11 12 13 14 15 11 C 0.000000 12 H 1.095384 0.000000 13 H 1.095403 1.815196 0.000000 14 H 1.094970 1.817060 1.805454 0.000000 15 H 4.830920 5.638259 4.749722 5.212238 0.000000 16 C 4.259725 5.025769 3.717179 4.875609 2.179447 17 O 4.598628 5.529338 3.961076 4.960448 2.647457 18 O 4.356380 4.944488 3.652540 5.141238 3.289484 19 C 5.000291 6.034368 4.584314 5.092395 2.492429 20 H 5.771700 6.767551 5.446565 5.907547 2.164523 21 H 4.281106 5.344845 4.048090 4.226926 2.513430 22 H 5.601334 6.660841 5.078599 5.585089 3.580543 16 17 18 19 20 16 C 0.000000 17 O 1.380118 0.000000 18 O 1.208336 2.191418 0.000000 19 C 2.482103 1.447483 3.536810 0.000000 20 H 2.800090 2.102527 3.938389 1.090900 0.000000 21 H 2.841167 2.094506 3.895976 1.099267 1.824547 22 H 3.290780 1.984762 4.171467 1.099566 1.803653 21 22 21 H 0.000000 22 H 1.802381 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1386884 0.7906832 0.7010768 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.6986712727 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000222 -0.000017 0.000037 Rot= 1.000000 -0.000002 0.000031 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.180740153610 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=5.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.83D-05 Max=2.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.43D-06 Max=4.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=9.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.73D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.87D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.44D-09 Max=2.73D-08 NDo= 69 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 0.021677047 0.002066101 -0.001092847 2 6 -0.003123120 -0.001328130 -0.008684504 3 6 0.000496202 -0.007256934 -0.002831349 4 6 -0.006722868 0.000362487 0.002919722 5 6 0.006775133 0.001490224 -0.003626260 6 1 0.003801480 0.000325470 0.001021787 7 1 -0.001640599 0.000376610 -0.001059674 8 1 0.001046527 -0.001141529 -0.000097956 9 8 -0.002757153 0.005197981 -0.001978550 10 8 -0.000406956 0.000231096 -0.000155153 11 6 -0.001540610 0.000307959 -0.000230317 12 1 -0.000140199 -0.000017616 0.000015493 13 1 -0.000158025 0.000055446 -0.000055297 14 1 -0.000139386 0.000011834 -0.000002787 15 1 -0.000493954 -0.000214848 0.000259335 16 6 -0.006726376 0.001438333 0.004314885 17 8 -0.002657870 -0.000705774 0.002950891 18 8 -0.006373814 -0.002963259 0.006281135 19 6 -0.000807813 0.001342250 0.001655889 20 1 -0.000013510 0.000162173 0.000170005 21 1 -0.000039285 0.000148874 0.000214856 22 1 -0.000054852 0.000111254 0.000010696 ------------------------------------------------------------------- Cartesian Forces: Max 0.021677047 RMS 0.003850303 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 = 0.000000091 at pt 27 Maximum DWI gradient std dev = 0.002110594 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 3.34323 # 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 1.415716 0.914085 -1.305475 2 6 0 1.136713 2.088596 -0.696260 3 6 0 0.071205 1.981213 0.305948 4 6 0 -0.899267 1.171059 -0.174761 5 6 0 1.298600 -0.435145 -0.674262 6 1 0 1.934063 0.865722 -2.268098 7 1 0 1.539874 3.049128 -1.003708 8 1 0 0.152769 2.362871 1.319390 9 8 0 0.918831 -1.495235 -1.118835 10 8 0 1.926879 -0.352933 0.549558 11 6 0 2.123308 -1.590377 1.289219 12 1 0 2.930097 -1.327063 1.981823 13 1 0 1.192712 -1.826343 1.816699 14 1 0 2.409026 -2.403476 0.613833 15 1 0 -1.049501 1.022797 -1.249072 16 6 0 -1.659217 0.288839 0.710446 17 8 0 -2.275562 -0.829471 0.186228 18 8 0 -1.706593 0.393947 1.913266 19 6 0 -2.186017 -1.190059 -1.212870 20 1 0 -2.567409 -0.390485 -1.849481 21 1 0 -1.153795 -1.476214 -1.459914 22 1 0 -2.842888 -2.070839 -1.254739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352206 0.000000 3 C 2.354390 1.466717 0.000000 4 C 2.589149 2.293262 1.352497 0.000000 5 C 1.494178 2.529024 2.882030 2.767672 0.000000 6 H 1.094380 2.145196 3.367533 3.535966 2.153226 7 H 2.159835 1.086133 2.238890 3.188057 3.508120 8 H 3.253295 2.259694 1.085993 2.181670 3.621667 9 O 2.467094 3.615231 3.851515 3.362422 1.210645 10 O 2.303860 2.852629 2.991841 3.291548 1.378126 11 C 3.674977 4.295386 4.234880 4.347956 2.422800 12 H 4.257044 4.696284 4.682575 5.055244 3.242235 13 H 4.160246 4.652403 4.247074 4.162536 2.855089 14 H 3.959371 4.849107 4.978524 4.933962 2.601261 15 H 2.468256 2.494205 2.143042 1.094849 2.823044 16 C 3.729622 3.610425 2.453999 1.462678 3.345184 17 O 4.346343 4.575754 3.663550 2.454918 3.697374 18 O 4.514382 4.214956 2.874622 2.369712 4.051405 19 C 4.172347 4.696488 4.178376 2.882407 3.605905 20 H 4.226479 4.603942 4.151278 2.832985 4.040935 21 H 3.512801 4.305516 4.070958 2.953719 2.777645 22 H 5.200774 5.783600 5.229418 3.931147 4.490476 6 7 8 9 10 6 H 0.000000 7 H 2.553690 0.000000 8 H 4.276042 2.791378 0.000000 9 O 2.815248 4.588048 4.627827 0.000000 10 O 3.069912 3.759844 3.334022 2.259326 0.000000 11 C 4.326978 5.207967 4.417251 2.694167 1.454974 12 H 4.884897 5.476967 4.665617 3.699669 2.001688 13 H 4.947968 5.643176 4.344919 2.966817 2.077399 14 H 4.383922 5.753499 5.320392 2.459211 2.107445 15 H 3.156698 3.297132 3.136598 3.198715 3.739858 16 C 4.702785 4.559792 2.820588 3.629810 3.646621 17 O 5.159297 5.569294 4.167962 3.514339 4.244952 18 O 5.564239 5.108647 2.772469 4.433452 3.952170 19 C 4.723855 5.647718 4.950310 3.121227 4.552236 20 H 4.692179 5.423656 5.002208 3.729368 5.094647 21 H 3.958875 5.286085 4.916322 2.100589 3.845815 22 H 5.698206 6.744307 5.937836 3.807929 5.381206 11 12 13 14 15 11 C 0.000000 12 H 1.095419 0.000000 13 H 1.095410 1.815228 0.000000 14 H 1.094948 1.817024 1.805378 0.000000 15 H 4.830974 5.638946 4.748059 5.212596 0.000000 16 C 4.263089 5.028851 3.719044 4.879395 2.179486 17 O 4.598437 5.529073 3.959939 4.960414 2.644656 18 O 4.358339 4.946258 3.653079 5.143192 3.290532 19 C 4.999098 6.033195 4.582461 5.091526 2.487913 20 H 5.770095 6.765991 5.444361 5.906348 2.159144 21 H 4.279038 5.342843 4.045353 4.225391 2.510057 22 H 5.600506 6.660022 5.077359 5.584336 3.575871 16 17 18 19 20 16 C 0.000000 17 O 1.380328 0.000000 18 O 1.208332 2.191606 0.000000 19 C 2.482701 1.447589 3.537180 0.000000 20 H 2.799915 2.102853 3.938858 1.090895 0.000000 21 H 2.842768 2.094379 3.896336 1.099272 1.824520 22 H 3.291066 1.984751 4.171641 1.099548 1.803662 21 22 21 H 0.000000 22 H 1.802418 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1395499 0.7885494 0.7001022 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5750671046 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000203 -0.000012 0.000041 Rot= 1.000000 -0.000003 0.000030 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.182442990303 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.78D-05 Max=2.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.32D-06 Max=4.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.01D-06 Max=9.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.70D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.81D-08 Max=2.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.33D-09 Max=2.79D-08 NDo= 69 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 0.020288800 0.002012060 -0.000833469 2 6 -0.002828863 -0.001283281 -0.008241779 3 6 0.000569230 -0.006941133 -0.003060478 4 6 -0.006197796 0.000016824 0.002572004 5 6 0.006819175 0.001491941 -0.003436349 6 1 0.003503482 0.000335338 0.000991955 7 1 -0.001501700 0.000318669 -0.000991429 8 1 0.000984039 -0.001087750 -0.000134310 9 8 -0.002516182 0.005386220 -0.002151229 10 8 -0.000094140 0.000165602 -0.000082839 11 6 -0.001581190 0.000219885 -0.000149213 12 1 -0.000147698 -0.000036082 0.000031073 13 1 -0.000170156 0.000061289 -0.000058069 14 1 -0.000146507 0.000000600 0.000007053 15 1 -0.000552517 -0.000155454 0.000233679 16 6 -0.006186568 0.001167375 0.004162019 17 8 -0.002820097 -0.000669719 0.003008037 18 8 -0.006451252 -0.002764073 0.005984807 19 6 -0.000854273 0.001335635 0.001737618 20 1 -0.000018216 0.000163238 0.000178579 21 1 -0.000041718 0.000153189 0.000221628 22 1 -0.000055854 0.000109625 0.000010712 ------------------------------------------------------------------- Cartesian Forces: Max 0.020288800 RMS 0.003660777 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 = 0.000000068 at pt 27 Maximum DWI gradient std dev = 0.002142259 at pt 71 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 3.51918 # 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 1.432349 0.915737 -1.306066 2 6 0 1.134421 2.087544 -0.703045 3 6 0 0.071704 1.975445 0.303264 4 6 0 -0.904322 1.170939 -0.172715 5 6 0 1.304384 -0.433874 -0.677085 6 1 0 1.968378 0.869088 -2.258905 7 1 0 1.525477 3.052396 -1.013484 8 1 0 0.162430 2.352198 1.318046 9 8 0 0.917311 -1.491756 -1.120261 10 8 0 1.926923 -0.352848 0.549528 11 6 0 2.121949 -1.590230 1.289126 12 1 0 2.928566 -1.327522 1.982216 13 1 0 1.190928 -1.825693 1.816098 14 1 0 2.407509 -2.403530 0.613954 15 1 0 -1.055277 1.021451 -1.246820 16 6 0 -1.664248 0.289723 0.713910 17 8 0 -2.277407 -0.829888 0.188158 18 8 0 -1.710718 0.392254 1.916983 19 6 0 -2.186762 -1.188933 -1.211363 20 1 0 -2.567618 -0.388836 -1.847638 21 1 0 -1.154230 -1.474650 -1.457645 22 1 0 -2.843461 -2.069746 -1.254627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351120 0.000000 3 C 2.358872 1.467853 0.000000 4 C 2.609529 2.297365 1.351448 0.000000 5 C 1.494471 2.527272 2.878437 2.776363 0.000000 6 H 1.094260 2.144952 3.374331 3.563103 2.154240 7 H 2.158608 1.086387 2.237656 3.186015 3.509433 8 H 3.249935 2.258234 1.086258 2.180757 3.612036 9 O 2.468970 3.610068 3.842259 3.362460 1.210515 10 O 2.301552 2.855260 2.987211 3.295377 1.377933 11 C 3.672934 4.297670 4.229593 4.349637 2.423130 12 H 4.252492 4.700240 4.678689 5.057378 3.241676 13 H 4.161926 4.654320 4.241459 4.162361 2.857620 14 H 3.956634 4.850256 4.972719 4.935981 2.600618 15 H 2.490575 2.495400 2.140783 1.094913 2.830295 16 C 3.749814 3.615587 2.454346 1.462920 3.357266 17 O 4.363737 4.576704 3.660801 2.453345 3.706036 18 O 4.532212 4.222957 2.878820 2.371384 4.062329 19 C 4.187668 4.692967 4.172295 2.879659 3.611602 20 H 4.242045 4.598657 4.145145 2.829279 4.045321 21 H 3.525240 4.300764 4.062864 2.951718 2.781595 22 H 5.215200 5.780212 5.223867 3.928465 4.496026 6 7 8 9 10 6 H 0.000000 7 H 2.552267 0.000000 8 H 4.272663 2.790020 0.000000 9 O 2.823975 4.585912 4.614236 0.000000 10 O 3.063028 3.768269 3.319839 2.259341 0.000000 11 C 4.319763 5.216490 4.402645 2.695551 1.454700 12 H 4.871773 5.488767 4.651126 3.701012 2.001468 13 H 4.946910 5.649266 4.331354 2.967926 2.077296 14 H 4.376778 5.761394 5.305947 2.461610 2.107228 15 H 3.192181 3.292335 3.135639 3.197395 3.742871 16 C 4.729615 4.559671 2.820556 3.633497 3.651907 17 O 5.186649 5.565788 4.165948 3.515147 4.246710 18 O 5.585800 5.112431 2.776470 4.436314 3.956961 19 C 4.753733 5.639924 4.945323 3.120140 4.552162 20 H 4.725122 5.412146 4.998799 3.726962 5.093977 21 H 3.985700 5.279417 4.907425 2.098905 3.844565 22 H 5.727051 6.736624 5.933601 3.807300 5.381382 11 12 13 14 15 11 C 0.000000 12 H 1.095455 0.000000 13 H 1.095419 1.815257 0.000000 14 H 1.094925 1.816985 1.805302 0.000000 15 H 4.831838 5.640511 4.746907 5.213815 0.000000 16 C 4.266190 5.031702 3.720461 4.882910 2.179618 17 O 4.598324 5.528874 3.958682 4.960453 2.642010 18 O 4.360480 4.948217 3.653631 5.145298 3.291677 19 C 4.997847 6.031977 4.580368 5.090615 2.483407 20 H 5.768420 6.764389 5.441892 5.905110 2.153386 21 H 4.276851 5.340741 4.042324 4.223781 2.506942 22 H 5.599635 6.659156 5.075944 5.583520 3.571157 16 17 18 19 20 16 C 0.000000 17 O 1.380546 0.000000 18 O 1.208328 2.191712 0.000000 19 C 2.483167 1.447684 3.537416 0.000000 20 H 2.799651 2.103144 3.939130 1.090895 0.000000 21 H 2.844078 2.094257 3.896553 1.099278 1.824487 22 H 3.291318 1.984766 4.171770 1.099526 1.803665 21 22 21 H 0.000000 22 H 1.802459 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1404905 0.7863648 0.6990945 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4505105776 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000183 -0.000010 0.000045 Rot= 1.000000 -0.000003 0.000029 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.184051124213 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.20D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.74D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.22D-06 Max=4.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.94D-07 Max=8.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.68D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.75D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.24D-09 Max=2.57D-08 NDo= 69 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 0.018928012 0.001958996 -0.000620972 2 6 -0.002531011 -0.001243413 -0.007797632 3 6 0.000620111 -0.006636064 -0.003239594 4 6 -0.005705739 -0.000286019 0.002257200 5 6 0.006797331 0.001498242 -0.003226950 6 1 0.003214373 0.000340286 0.000952368 7 1 -0.001369084 0.000267024 -0.000925123 8 1 0.000922551 -0.001036161 -0.000164587 9 8 -0.002246500 0.005547291 -0.002313837 10 8 0.000224581 0.000098916 -0.000020453 11 6 -0.001619366 0.000128523 -0.000069386 12 1 -0.000155053 -0.000054637 0.000046419 13 1 -0.000182042 0.000067173 -0.000060924 14 1 -0.000153462 -0.000010919 0.000016800 15 1 -0.000593857 -0.000110093 0.000210378 16 6 -0.005670757 0.000915679 0.003997019 17 8 -0.002966103 -0.000637009 0.003047698 18 8 -0.006488769 -0.002546454 0.005679166 19 6 -0.000900382 0.001313836 0.001808142 20 1 -0.000023352 0.000162403 0.000185710 21 1 -0.000044429 0.000155614 0.000227071 22 1 -0.000057052 0.000106784 0.000011484 ------------------------------------------------------------------- Cartesian Forces: Max 0.018928012 RMS 0.003476139 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 = 0.000000049 at pt 26 Maximum DWI gradient std dev = 0.002167924 at pt 71 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 3.69514 # OF POINTS ALONG THE PATH = 68 # 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 1.448779 0.917439 -1.306525 2 6 0 1.132257 2.086464 -0.709839 3 6 0 0.072273 1.969598 0.300280 4 6 0 -0.909254 1.170557 -0.170817 5 6 0 1.310472 -0.432516 -0.679884 6 1 0 2.001724 0.872688 -2.249592 7 1 0 1.511583 3.055327 -1.023146 8 1 0 0.172023 2.341421 1.316327 9 8 0 0.915889 -1.487969 -1.121880 10 8 0 1.927185 -0.352804 0.549534 11 6 0 2.120474 -1.590156 1.289098 12 1 0 2.926866 -1.328207 1.982796 13 1 0 1.188909 -1.824940 1.815429 14 1 0 2.405828 -2.403712 0.614185 15 1 0 -1.061766 1.020447 -1.244672 16 6 0 -1.669132 0.290443 0.717430 17 8 0 -2.279456 -0.830308 0.190226 18 8 0 -1.715104 0.390612 1.920715 19 6 0 -2.187594 -1.187765 -1.209707 20 1 0 -2.567898 -0.387108 -1.845616 21 1 0 -1.154721 -1.472976 -1.455187 22 1 0 -2.844083 -2.068625 -1.254496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350126 0.000000 3 C 2.362970 1.468865 0.000000 4 C 2.629490 2.301564 1.350478 0.000000 5 C 1.494720 2.525455 2.874720 2.784992 0.000000 6 H 1.094133 2.144776 3.380509 3.589404 2.155312 7 H 2.157501 1.086621 2.236488 3.184223 3.510460 8 H 3.246103 2.256635 1.086533 2.179835 3.602174 9 O 2.470638 3.604604 3.832623 3.362058 1.210387 10 O 2.299423 2.857964 2.982680 3.299230 1.377736 11 C 3.671031 4.299984 4.224303 4.351108 2.423453 12 H 4.248212 4.704347 4.674942 5.059416 3.241119 13 H 4.163505 4.656100 4.235690 4.161786 2.860106 14 H 3.954126 4.851464 4.966876 4.937752 2.600006 15 H 2.513418 2.497233 2.138646 1.094969 2.838591 16 C 3.769733 3.620852 2.454805 1.463215 3.369450 17 O 4.381166 4.577932 3.658171 2.451789 3.715227 18 O 4.550031 4.231217 2.883353 2.373229 4.073668 19 C 4.202911 4.689547 4.166053 2.876652 3.617676 20 H 4.257482 4.593440 4.138772 2.825309 4.050031 21 H 3.537569 4.295978 4.054441 2.949259 2.785826 22 H 5.229527 5.776911 5.218209 3.925587 4.501929 6 7 8 9 10 6 H 0.000000 7 H 2.551141 0.000000 8 H 4.268578 2.788767 0.000000 9 O 2.832574 4.583246 4.600263 0.000000 10 O 3.056549 3.776428 3.305664 2.259412 0.000000 11 C 4.313007 5.224724 4.387995 2.697088 1.454426 12 H 4.859314 5.500371 4.636756 3.702508 2.001253 13 H 4.945934 5.654966 4.317606 2.969154 2.077192 14 H 4.370276 5.769024 5.291424 2.464229 2.107012 15 H 3.227486 3.288150 3.134633 3.196615 3.746841 16 C 4.755777 4.559730 2.820468 3.637052 3.657246 17 O 5.213579 5.562590 4.163859 3.516301 4.248875 18 O 5.607020 5.116497 2.780681 4.439435 3.962206 19 C 4.783013 5.632277 4.940019 3.119205 4.552306 20 H 4.757282 5.400831 4.994989 3.724575 5.093495 21 H 4.012027 5.272700 4.898078 2.097318 3.843414 22 H 5.755292 6.729059 5.929126 3.806854 5.381781 11 12 13 14 15 11 C 0.000000 12 H 1.095492 0.000000 13 H 1.095427 1.815283 0.000000 14 H 1.094901 1.816944 1.805230 0.000000 15 H 4.833414 5.642864 4.746155 5.215785 0.000000 16 C 4.269025 5.034320 3.721404 4.886146 2.179827 17 O 4.598290 5.528744 3.957289 4.960567 2.639507 18 O 4.362802 4.950362 3.654183 5.147558 3.292904 19 C 4.996538 6.030713 4.578014 5.089659 2.478893 20 H 5.766679 6.762754 5.439137 5.903835 2.147272 21 H 4.274545 5.338543 4.038986 4.222094 2.504020 22 H 5.598717 6.658239 5.074333 5.582636 3.566387 16 17 18 19 20 16 C 0.000000 17 O 1.380769 0.000000 18 O 1.208322 2.191742 0.000000 19 C 2.483497 1.447766 3.537522 0.000000 20 H 2.799296 2.103396 3.939207 1.090900 0.000000 21 H 2.845089 2.094143 3.896628 1.099287 1.824449 22 H 3.291535 1.984806 4.171859 1.099500 1.803663 21 22 21 H 0.000000 22 H 1.802504 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415091 0.7841295 0.6980524 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3249875981 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000162 -0.000008 0.000049 Rot= 1.000000 -0.000003 0.000028 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.185567658585 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.70D-05 Max=2.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.14D-06 Max=4.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.77D-07 Max=8.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.66D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.70D-08 Max=2.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=2.63D-08 NDo= 69 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 0.017605529 0.001906494 -0.000451437 2 6 -0.002238130 -0.001205929 -0.007354769 3 6 0.000653498 -0.006342157 -0.003369136 4 6 -0.005244727 -0.000549100 0.001973247 5 6 0.006719340 0.001507427 -0.003004758 6 1 0.002937211 0.000340851 0.000905059 7 1 -0.001243929 0.000221547 -0.000860844 8 1 0.000862388 -0.000986510 -0.000189053 9 8 -0.001954555 0.005677747 -0.002463319 10 8 0.000543992 0.000031930 0.000031175 11 6 -0.001655541 0.000035835 0.000007031 12 1 -0.000162247 -0.000072960 0.000061220 13 1 -0.000193583 0.000073075 -0.000063926 14 1 -0.000160260 -0.000022522 0.000026239 15 1 -0.000620312 -0.000076271 0.000189517 16 6 -0.005186337 0.000687122 0.003822556 17 8 -0.003094633 -0.000607794 0.003070427 18 8 -0.006487099 -0.002313903 0.005368437 19 6 -0.000945929 0.001276685 0.001866807 20 1 -0.000028845 0.000159600 0.000191274 21 1 -0.000047380 0.000156110 0.000231215 22 1 -0.000058451 0.000102722 0.000013038 ------------------------------------------------------------------- Cartesian Forces: Max 0.017605529 RMS 0.003297465 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 = 0.000000034 at pt 26 Maximum DWI gradient std dev = 0.002186827 at pt 71 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 = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 3.87110 # 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 1.464980 0.919194 -1.306872 2 6 0 1.130233 2.085357 -0.716629 3 6 0 0.072903 1.963668 0.297011 4 6 0 -0.914064 1.169917 -0.169059 5 6 0 1.316839 -0.431064 -0.682639 6 1 0 2.034042 0.876496 -2.240239 7 1 0 1.498202 3.057941 -1.032679 8 1 0 0.181533 2.330535 1.314254 9 8 0 0.914594 -1.483868 -1.123701 10 8 0 1.927691 -0.352805 0.549573 11 6 0 2.118875 -1.590166 1.289140 12 1 0 2.924981 -1.329139 1.983576 13 1 0 1.186636 -1.824074 1.814685 14 1 0 2.403966 -2.404036 0.614536 15 1 0 -1.068883 1.019711 -1.242621 16 6 0 -1.673872 0.291001 0.720997 17 8 0 -2.281717 -0.830734 0.192432 18 8 0 -1.719746 0.389040 1.924454 19 6 0 -2.188520 -1.186568 -1.207898 20 1 0 -2.568259 -0.385316 -1.843415 21 1 0 -1.155277 -1.471204 -1.452538 22 1 0 -2.844761 -2.067489 -1.254336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349214 0.000000 3 C 2.366695 1.469769 0.000000 4 C 2.649025 2.305865 1.349579 0.000000 5 C 1.494928 2.523559 2.870859 2.793534 0.000000 6 H 1.093997 2.144669 3.386097 3.614860 2.156436 7 H 2.156508 1.086834 2.235394 3.182687 3.511208 8 H 3.241824 2.254913 1.086819 2.178895 3.592065 9 O 2.472080 3.598829 3.822613 3.361236 1.210261 10 O 2.297492 2.860741 2.978267 3.303133 1.377538 11 C 3.669297 4.302324 4.219011 4.352370 2.423776 12 H 4.244249 4.708610 4.671342 5.061363 3.240581 13 H 4.164986 4.657723 4.229743 4.160789 2.862526 14 H 3.951881 4.852736 4.961000 4.939280 2.599448 15 H 2.536670 2.499676 2.136632 1.095020 2.847806 16 C 3.789362 3.626222 2.455361 1.463558 3.381704 17 O 4.398625 4.579452 3.655661 2.450257 3.724928 18 O 4.567823 4.239716 2.888185 2.375224 4.085382 19 C 4.218067 4.686252 4.159660 2.873404 3.624116 20 H 4.272779 4.588323 4.132177 2.821096 4.055056 21 H 3.549784 4.291182 4.045701 2.946358 2.790339 22 H 5.243749 5.773719 5.212453 3.922527 4.508174 6 7 8 9 10 6 H 0.000000 7 H 2.550300 0.000000 8 H 4.263853 2.787621 0.000000 9 O 2.840975 4.580056 4.585921 0.000000 10 O 3.050499 3.784333 3.291522 2.259538 0.000000 11 C 4.306755 5.232684 4.373307 2.698776 1.454157 12 H 4.847599 5.511803 4.622522 3.704156 2.001045 13 H 4.945057 5.660267 4.303654 2.970498 2.077090 14 H 4.364456 5.776411 5.276834 2.467064 2.106800 15 H 3.262499 3.284567 3.133594 3.196284 3.751695 16 C 4.781250 4.559976 2.820315 3.640498 3.662666 17 O 5.240067 5.559719 4.161696 3.517840 4.251480 18 O 5.627895 5.120825 2.785068 4.442835 3.967925 19 C 4.811651 5.624809 4.934411 3.118460 4.552697 20 H 4.788613 5.389751 4.990799 3.722240 5.093232 21 H 4.037812 5.265965 4.888294 2.095868 3.842389 22 H 5.782886 6.721643 5.924417 3.806630 5.382427 11 12 13 14 15 11 C 0.000000 12 H 1.095530 0.000000 13 H 1.095436 1.815304 0.000000 14 H 1.094875 1.816902 1.805161 0.000000 15 H 4.835605 5.645919 4.745693 5.218406 0.000000 16 C 4.271592 5.036706 3.721854 4.889102 2.180098 17 O 4.598338 5.528681 3.955743 4.960754 2.637137 18 O 4.365305 4.952689 3.654720 5.149967 3.294197 19 C 4.995171 6.029405 4.575380 5.088656 2.474360 20 H 5.764875 6.761092 5.436080 5.902523 2.140837 21 H 4.272121 5.336251 4.035321 4.220330 2.501237 22 H 5.597748 6.657264 5.072505 5.581674 3.561556 16 17 18 19 20 16 C 0.000000 17 O 1.380995 0.000000 18 O 1.208315 2.191703 0.000000 19 C 2.483689 1.447835 3.537502 0.000000 20 H 2.798847 2.103610 3.939091 1.090912 0.000000 21 H 2.845797 2.094038 3.896564 1.099298 1.824406 22 H 3.291716 1.984872 4.171918 1.099469 1.803656 21 22 21 H 0.000000 22 H 1.802553 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426036 0.7818440 0.6969746 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1984372010 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000141 -0.000009 0.000053 Rot= 1.000000 -0.000003 0.000027 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.186996197056 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.17D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.66D-05 Max=2.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.07D-06 Max=4.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.62D-07 Max=8.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.64D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.66D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=2.66D-08 NDo= 69 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 0.016330110 0.001854510 -0.000319990 2 6 -0.001957301 -0.001168738 -0.006915621 3 6 0.000673082 -0.006059486 -0.003450515 4 6 -0.004812844 -0.000775344 0.001718243 5 6 0.006595114 0.001517705 -0.002776230 6 1 0.002674255 0.000337709 0.000852027 7 1 -0.001127090 0.000181984 -0.000798717 8 1 0.000803860 -0.000938637 -0.000208003 9 8 -0.001646964 0.005774543 -0.002596928 10 8 0.000859208 -0.000034478 0.000071440 11 6 -0.001690019 -0.000056230 0.000078029 12 1 -0.000169265 -0.000090775 0.000075200 13 1 -0.000204682 0.000078973 -0.000067145 14 1 -0.000166904 -0.000034008 0.000035169 15 1 -0.000634017 -0.000051788 0.000171042 16 6 -0.004738220 0.000484310 0.003640931 17 8 -0.003204760 -0.000581724 0.003076970 18 8 -0.006447769 -0.002069839 0.005055985 19 6 -0.000990622 0.001224373 0.001913407 20 1 -0.000034616 0.000154801 0.000195185 21 1 -0.000050524 0.000154686 0.000234124 22 1 -0.000060032 0.000097451 0.000015398 ------------------------------------------------------------------- Cartesian Forces: Max 0.016330110 RMS 0.003125531 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 = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.002198305 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 4.04706 # 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 1.480927 0.921004 -1.307127 2 6 0 1.128358 2.084220 -0.723400 3 6 0 0.073588 1.957649 0.293480 4 6 0 -0.918751 1.169025 -0.167436 5 6 0 1.323458 -0.429509 -0.685333 6 1 0 2.065283 0.880488 -2.230925 7 1 0 1.485334 3.060259 -1.042065 8 1 0 0.190943 2.319535 1.311853 9 8 0 0.913457 -1.479451 -1.125731 10 8 0 1.928466 -0.352857 0.549641 11 6 0 2.117141 -1.590270 1.289252 12 1 0 2.922896 -1.330341 1.984569 13 1 0 1.184088 -1.823083 1.813855 14 1 0 2.401909 -2.404519 0.615012 15 1 0 -1.076547 1.019178 -1.240661 16 6 0 -1.678472 0.291402 0.724600 17 8 0 -2.284196 -0.831169 0.194775 18 8 0 -1.724634 0.387559 1.928188 19 6 0 -2.189548 -1.185357 -1.205936 20 1 0 -2.568714 -0.383482 -1.841040 21 1 0 -1.155907 -1.469350 -1.449695 22 1 0 -2.845502 -2.066353 -1.254131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348374 0.000000 3 C 2.370059 1.470580 0.000000 4 C 2.668120 2.310268 1.348744 0.000000 5 C 1.495095 2.521576 2.866841 2.801969 0.000000 6 H 1.093854 2.144628 3.391128 3.639465 2.157603 7 H 2.155618 1.087029 2.234380 3.181410 3.511687 8 H 3.237129 2.253082 1.087114 2.177933 3.581702 9 O 2.473279 3.592743 3.812243 3.360020 1.210136 10 O 2.295778 2.863590 2.973992 3.307108 1.377342 11 C 3.667758 4.304688 4.213716 4.353422 2.424105 12 H 4.240647 4.713034 4.667893 5.063221 3.240074 13 H 4.166372 4.659162 4.223588 4.159346 2.864858 14 H 3.949927 4.854076 4.955096 4.940569 2.598965 15 H 2.560221 2.502694 2.134743 1.095064 2.857815 16 C 3.808690 3.631694 2.456005 1.463942 3.393996 17 O 4.416104 4.581273 3.653272 2.448757 3.735116 18 O 4.585569 4.248428 2.893278 2.377346 4.097433 19 C 4.233130 4.683105 4.153134 2.869934 3.630915 20 H 4.287930 4.583341 4.125388 2.816665 4.060392 21 H 3.561883 4.286401 4.036662 2.943035 2.795133 22 H 5.257861 5.770659 5.206610 3.919304 4.514756 6 7 8 9 10 6 H 0.000000 7 H 2.549732 0.000000 8 H 4.258555 2.786584 0.000000 9 O 2.849117 4.576353 4.571229 0.000000 10 O 3.044899 3.791999 3.277443 2.259719 0.000000 11 C 4.301044 5.240385 4.358592 2.700607 1.453896 12 H 4.836699 5.523085 4.608440 3.705947 2.000846 13 H 4.944294 5.665162 4.289479 2.971950 2.076993 14 H 4.359352 5.783582 5.262190 2.470107 2.106595 15 H 3.297113 3.281567 3.132537 3.196322 3.757361 16 C 4.806023 4.560411 2.820090 3.643863 3.668198 17 O 5.266095 5.557188 4.159461 3.519799 4.254554 18 O 5.648422 5.125390 2.789594 4.446534 3.974134 19 C 4.839618 5.617550 4.928516 3.117942 4.553366 20 H 4.819083 5.378942 4.986255 3.719990 5.093223 21 H 4.063019 5.259247 4.878095 2.094593 3.841518 22 H 5.809803 6.714407 5.919484 3.806667 5.383348 11 12 13 14 15 11 C 0.000000 12 H 1.095568 0.000000 13 H 1.095444 1.815321 0.000000 14 H 1.094849 1.816857 1.805098 0.000000 15 H 4.838318 5.649593 4.745418 5.221579 0.000000 16 C 4.273897 5.038865 3.721797 4.891779 2.180419 17 O 4.598465 5.528684 3.954025 4.961009 2.634896 18 O 4.367983 4.955189 3.655226 5.152522 3.295537 19 C 4.993745 6.028053 4.572445 5.087601 2.469808 20 H 5.763012 6.759409 5.432701 5.901176 2.134121 21 H 4.269578 5.333866 4.031310 4.218484 2.498553 22 H 5.596721 6.656224 5.070436 5.580625 3.556669 16 17 18 19 20 16 C 0.000000 17 O 1.381224 0.000000 18 O 1.208305 2.191605 0.000000 19 C 2.483744 1.447894 3.537364 0.000000 20 H 2.798305 2.103786 3.938789 1.090930 0.000000 21 H 2.846205 2.093942 3.896365 1.099311 1.824359 22 H 3.291861 1.984962 4.171953 1.099433 1.803644 21 22 21 H 0.000000 22 H 1.802607 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1437707 0.7795094 0.6958594 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0707637606 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000119 -0.000011 0.000057 Rot= 1.000000 -0.000003 0.000026 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.188340704452 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.16D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.63D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.01D-06 Max=4.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.48D-07 Max=8.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.63D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.62D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.04D-09 Max=2.66D-08 NDo= 69 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 0.015108719 0.001803347 -0.000221189 2 6 -0.001694106 -0.001130324 -0.006482372 3 6 0.000681734 -0.005787818 -0.003485987 4 6 -0.004408430 -0.000967482 0.001490363 5 6 0.006434261 0.001527107 -0.002547401 6 1 0.002427064 0.000331636 0.000795168 7 1 -0.001019138 0.000147979 -0.000738887 8 1 0.000747251 -0.000892460 -0.000221761 9 8 -0.001330240 0.005835391 -0.002712256 10 8 0.001165777 -0.000099482 0.000099949 11 6 -0.001722990 -0.000145830 0.000141798 12 1 -0.000176084 -0.000107841 0.000088115 13 1 -0.000215239 0.000084848 -0.000070650 14 1 -0.000173392 -0.000045186 0.000043404 15 1 -0.000636900 -0.000034738 0.000154800 16 6 -0.004329112 0.000308616 0.003454201 17 8 -0.003295895 -0.000558040 0.003068212 18 8 -0.006373045 -0.001817581 0.004744458 19 6 -0.001034083 0.001157437 0.001948156 20 1 -0.000040586 0.000148022 0.000197414 21 1 -0.000053804 0.000151396 0.000235883 22 1 -0.000061762 0.000091002 0.000018584 ------------------------------------------------------------------- Cartesian Forces: Max 0.015108719 RMS 0.002960859 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.002202248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 4.22301 # 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 1.496597 0.922872 -1.307310 2 6 0 1.126637 2.083056 -0.730135 3 6 0 0.074322 1.951540 0.289711 4 6 0 -0.923312 1.167884 -0.165943 5 6 0 1.330307 -0.427846 -0.687953 6 1 0 2.095409 0.884641 -2.221721 7 1 0 1.472973 3.062304 -1.051284 8 1 0 0.200234 2.308424 1.309152 9 8 0 0.912505 -1.474722 -1.127974 10 8 0 1.929533 -0.352963 0.549732 11 6 0 2.115263 -1.590475 1.289436 12 1 0 2.920595 -1.331833 1.985784 13 1 0 1.181246 -1.821956 1.812926 14 1 0 2.399640 -2.405174 0.615619 15 1 0 -1.084675 1.018791 -1.238783 16 6 0 -1.682943 0.291652 0.728228 17 8 0 -2.286897 -0.831611 0.197252 18 8 0 -1.729756 0.386191 1.931907 19 6 0 -2.190688 -1.184149 -1.203818 20 1 0 -2.569275 -0.381632 -1.838497 21 1 0 -1.156619 -1.467434 -1.446657 22 1 0 -2.846314 -2.065237 -1.253868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347600 0.000000 3 C 2.373077 1.471309 0.000000 4 C 2.686765 2.314767 1.347966 0.000000 5 C 1.495223 2.519501 2.862656 2.810276 0.000000 6 H 1.093704 2.144655 3.395638 3.663214 2.158807 7 H 2.154827 1.087204 2.233448 3.180384 3.511910 8 H 3.232055 2.251157 1.087419 2.176945 3.571087 9 O 2.474223 3.586351 3.801533 3.358437 1.210011 10 O 2.294295 2.866511 2.969874 3.311177 1.377151 11 C 3.666435 4.307073 4.208415 4.354264 2.424444 12 H 4.237444 4.717623 4.664597 5.064991 3.239611 13 H 4.167661 4.660393 4.217195 4.157431 2.867083 14 H 3.948294 4.855491 4.949169 4.941619 2.598577 15 H 2.583962 2.506249 2.132976 1.095104 2.868503 16 C 3.827705 3.637264 2.456727 1.464364 3.406306 17 O 4.433593 4.583400 3.651005 2.447296 3.745769 18 O 4.603249 4.257323 2.898590 2.379573 4.109782 19 C 4.248095 4.680133 4.146498 2.866267 3.638065 20 H 4.302929 4.578528 4.118442 2.812051 4.066033 21 H 3.573868 4.281663 4.027353 2.939313 2.800210 22 H 5.271861 5.767753 5.200697 3.915941 4.521667 6 7 8 9 10 6 H 0.000000 7 H 2.549425 0.000000 8 H 4.252754 2.785653 0.000000 9 O 2.856946 4.572156 4.556216 0.000000 10 O 3.039759 3.799440 3.263460 2.259953 0.000000 11 C 4.295907 5.247843 4.343861 2.702572 1.453648 12 H 4.826675 5.534242 4.594525 3.707874 2.000659 13 H 4.943657 5.669639 4.275068 2.973498 2.076905 14 H 4.354990 5.790561 5.247511 2.473344 2.106398 15 H 3.331231 3.279125 3.131472 3.196657 3.763767 16 C 4.830091 4.561029 2.819786 3.647179 3.673877 17 O 5.291651 5.555002 4.157158 3.522214 4.258125 18 O 5.668595 5.130154 2.794219 4.450552 3.980848 19 C 4.866893 5.610530 4.922356 3.117690 4.554341 20 H 4.848669 5.368442 4.981393 3.717860 5.093499 21 H 4.087624 5.252580 4.867508 2.093534 3.840827 22 H 5.836022 6.707381 5.914342 3.807004 5.384568 11 12 13 14 15 11 C 0.000000 12 H 1.095607 0.000000 13 H 1.095452 1.815333 0.000000 14 H 1.094821 1.816812 1.805041 0.000000 15 H 4.841463 5.653800 4.745226 5.225208 0.000000 16 C 4.275947 5.040804 3.721221 4.894184 2.180777 17 O 4.598669 5.528747 3.952114 4.961327 2.632780 18 O 4.370829 4.957850 3.655681 5.155215 3.296906 19 C 4.992257 6.026656 4.569188 5.086488 2.465245 20 H 5.761091 6.757713 5.428981 5.899790 2.127177 21 H 4.266914 5.331389 4.026932 4.216553 2.495937 22 H 5.595627 6.655108 5.068101 5.579477 3.551737 16 17 18 19 20 16 C 0.000000 17 O 1.381455 0.000000 18 O 1.208293 2.191455 0.000000 19 C 2.483666 1.447942 3.537117 0.000000 20 H 2.797673 2.103924 3.938311 1.090954 0.000000 21 H 2.846318 2.093857 3.896037 1.099327 1.824309 22 H 3.291970 1.985077 4.171974 1.099394 1.803627 21 22 21 H 0.000000 22 H 1.802666 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450064 0.7771275 0.6947049 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9418493679 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000097 -0.000014 0.000060 Rot= 1.000000 -0.000003 0.000025 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.189605383417 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.60D-05 Max=2.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.95D-06 Max=4.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.35D-07 Max=8.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.61D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.58D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.66D-08 NDo= 69 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 0.013946720 0.001753490 -0.000149385 2 6 -0.001452660 -0.001089704 -0.006056922 3 6 0.000681635 -0.005526704 -0.003478534 4 6 -0.004030123 -0.001128023 0.001287776 5 6 0.006245797 0.001533730 -0.002323688 6 1 0.002196601 0.000323420 0.000736216 7 1 -0.000920386 0.000119103 -0.000681515 8 1 0.000692813 -0.000847954 -0.000230688 9 8 -0.001010610 0.005858873 -0.002807340 10 8 0.001459760 -0.000162353 0.000116500 11 6 -0.001754524 -0.000231276 0.000196786 12 1 -0.000182684 -0.000123952 0.000099761 13 1 -0.000225155 0.000090684 -0.000074502 14 1 -0.000179710 -0.000055878 0.000050780 15 1 -0.000630704 -0.000023512 0.000140584 16 6 -0.003959778 0.000160309 0.003264216 17 8 -0.003367841 -0.000535755 0.003045185 18 8 -0.006265870 -0.001560335 0.004435982 19 6 -0.001075852 0.001076751 0.001971612 20 1 -0.000046678 0.000139321 0.000197976 21 1 -0.000057160 0.000146336 0.000236592 22 1 -0.000063589 0.000083427 0.000022610 ------------------------------------------------------------------- Cartesian Forces: Max 0.013946720 RMS 0.002803756 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 = 0.000000009 at pt 74 Maximum DWI gradient std dev = 0.002198971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 4.39897 # 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 1.511964 0.924801 -1.307438 2 6 0 1.125070 2.081868 -0.736815 3 6 0 0.075101 1.945338 0.285734 4 6 0 -0.927744 1.166504 -0.164574 5 6 0 1.337363 -0.426069 -0.690488 6 1 0 2.124394 0.888939 -2.212693 7 1 0 1.461105 3.064101 -1.060316 8 1 0 0.209388 2.297202 1.306186 9 8 0 0.911767 -1.469690 -1.130434 10 8 0 1.930915 -0.353128 0.549837 11 6 0 2.113231 -1.590788 1.289688 12 1 0 2.918061 -1.333632 1.987227 13 1 0 1.178089 -1.820678 1.811885 14 1 0 2.397142 -2.406012 0.616358 15 1 0 -1.093185 1.018501 -1.236980 16 6 0 -1.687296 0.291764 0.731867 17 8 0 -2.289824 -0.832063 0.199862 18 8 0 -1.735098 0.384959 1.935597 19 6 0 -2.191946 -1.182965 -1.201545 20 1 0 -2.569956 -0.379796 -1.835796 21 1 0 -1.157422 -1.465476 -1.443424 22 1 0 -2.847203 -2.064162 -1.253527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346886 0.000000 3 C 2.375767 1.471966 0.000000 4 C 2.704946 2.319352 1.347240 0.000000 5 C 1.495314 2.517332 2.858302 2.818437 0.000000 6 H 1.093546 2.144748 3.399665 3.686106 2.160039 7 H 2.154126 1.087361 2.232598 3.179596 3.511890 8 H 3.226642 2.249154 1.087733 2.175932 3.560231 9 O 2.474905 3.579664 3.790508 3.356517 1.209887 10 O 2.293053 2.869506 2.965930 3.315357 1.376965 11 C 3.665348 4.309475 4.203104 4.354890 2.424797 12 H 4.234672 4.722379 4.661453 5.066670 3.239203 13 H 4.168850 4.661389 4.210534 4.155019 2.869177 14 H 3.947005 4.856986 4.943221 4.942428 2.598299 15 H 2.607786 2.510293 2.131333 1.095140 2.879757 16 C 3.846397 3.642925 2.457515 1.464819 3.418617 17 O 4.451081 4.585832 3.648862 2.445884 3.756866 18 O 4.620836 4.266362 2.904074 2.381880 4.122392 19 C 4.262962 4.677360 4.139780 2.862432 3.645558 20 H 4.317778 4.573922 4.111382 2.807292 4.071979 21 H 3.585741 4.276998 4.017804 2.935222 2.805571 22 H 5.285749 5.765024 5.194735 3.912461 4.528902 6 7 8 9 10 6 H 0.000000 7 H 2.549363 0.000000 8 H 4.246523 2.784827 0.000000 9 O 2.864416 4.567488 4.540917 0.000000 10 O 3.035084 3.806675 3.249610 2.260239 0.000000 11 C 4.291368 5.255072 4.329128 2.704657 1.453416 12 H 4.817578 5.545295 4.580794 3.709924 2.000484 13 H 4.943152 5.673686 4.260405 2.975124 2.076828 14 H 4.351394 5.797374 5.232815 2.476756 2.106211 15 H 3.364761 3.277208 3.130411 3.197230 3.770844 16 C 4.853456 4.561820 2.819403 3.650481 3.679738 17 O 5.316727 5.553162 4.154794 3.525116 4.262217 18 O 5.688408 5.135077 2.798903 4.454904 3.988077 19 C 4.893465 5.603775 4.915962 3.117741 4.555650 20 H 4.877362 5.358288 4.976256 3.715885 5.094094 21 H 4.111613 5.246000 4.856569 2.092731 3.840342 22 H 5.861534 6.700592 5.909008 3.807677 5.386109 11 12 13 14 15 11 C 0.000000 12 H 1.095646 0.000000 13 H 1.095459 1.815340 0.000000 14 H 1.094793 1.816766 1.804991 0.000000 15 H 4.844951 5.658457 4.745019 5.229201 0.000000 16 C 4.277753 5.042534 3.720119 4.896323 2.181164 17 O 4.598943 5.528861 3.949987 4.961697 2.630788 18 O 4.373833 4.960656 3.656064 5.158035 3.298284 19 C 4.990703 6.025209 4.565586 5.085307 2.460687 20 H 5.759114 6.756008 5.424902 5.898362 2.120063 21 H 4.264127 5.328819 4.022166 4.214527 2.493368 22 H 5.594455 6.653903 5.065473 5.578215 3.546782 16 17 18 19 20 16 C 0.000000 17 O 1.381686 0.000000 18 O 1.208279 2.191265 0.000000 19 C 2.483461 1.447982 3.536772 0.000000 20 H 2.796958 2.104026 3.937670 1.090984 0.000000 21 H 2.846146 2.093785 3.895588 1.099345 1.824256 22 H 3.292045 1.985215 4.171989 1.099351 1.803606 21 22 21 H 0.000000 22 H 1.802733 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1463059 0.7747009 0.6935095 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8115660344 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000074 -0.000019 0.000064 Rot= 1.000000 -0.000003 0.000023 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.190794559330 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=2.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.89D-06 Max=4.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.23D-07 Max=8.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.55D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.93D-09 Max=2.64D-08 NDo= 69 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 0.012848021 0.001705517 -0.000099044 2 6 -0.001235686 -0.001046425 -0.005640888 3 6 0.000674429 -0.005275531 -0.003431776 4 6 -0.003676891 -0.001259334 0.001108618 5 6 0.006037874 0.001535847 -0.002109651 6 1 0.001983323 0.000313825 0.000676713 7 1 -0.000830910 0.000094869 -0.000626745 8 1 0.000640739 -0.000805107 -0.000235184 9 8 -0.000693813 0.005844544 -0.002880772 10 8 0.001737790 -0.000222493 0.000121067 11 6 -0.001784563 -0.000311082 0.000241750 12 1 -0.000189037 -0.000138935 0.000109976 13 1 -0.000234337 0.000096466 -0.000078749 14 1 -0.000185837 -0.000065926 0.000057166 15 1 -0.000616998 -0.000016752 0.000128150 16 6 -0.003629401 0.000038741 0.003072641 17 8 -0.003420771 -0.000513784 0.003009024 18 8 -0.006129736 -0.001301171 0.004132319 19 6 -0.001115398 0.000983489 0.001984621 20 1 -0.000052816 0.000128802 0.000196929 21 1 -0.000060527 0.000139640 0.000236360 22 1 -0.000065454 0.000074799 0.000027477 ------------------------------------------------------------------- Cartesian Forces: Max 0.012848021 RMS 0.002654347 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 = 0.000000014 at pt 72 Maximum DWI gradient std dev = 0.002189183 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 4.57492 # 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 1.527010 0.926795 -1.307527 2 6 0 1.123651 2.080660 -0.743419 3 6 0 0.075917 1.939043 0.281585 4 6 0 -0.932042 1.164892 -0.163322 5 6 0 1.344607 -0.424179 -0.692931 6 1 0 2.152223 0.893368 -2.203895 7 1 0 1.449708 3.065674 -1.069141 8 1 0 0.218387 2.285875 1.302992 9 8 0 0.911269 -1.464368 -1.133106 10 8 0 1.932631 -0.353358 0.549948 11 6 0 2.111034 -1.591214 1.290005 12 1 0 2.915278 -1.335753 1.988902 13 1 0 1.174600 -1.819238 1.810716 14 1 0 2.394399 -2.407046 0.617229 15 1 0 -1.101996 1.018263 -1.235245 16 6 0 -1.691546 0.291750 0.735504 17 8 0 -2.292976 -0.832523 0.202599 18 8 0 -1.740644 0.383886 1.939247 19 6 0 -2.193332 -1.181826 -1.199117 20 1 0 -2.570769 -0.378009 -1.832950 21 1 0 -1.158324 -1.463502 -1.439994 22 1 0 -2.848176 -2.063153 -1.253088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346224 0.000000 3 C 2.378149 1.472561 0.000000 4 C 2.722651 2.324009 1.346563 0.000000 5 C 1.495369 2.515072 2.853782 2.826439 0.000000 6 H 1.093382 2.144903 3.403247 3.708146 2.161292 7 H 2.153510 1.087502 2.231828 3.179027 3.511645 8 H 3.220932 2.247090 1.088054 2.174894 3.549151 9 O 2.475323 3.572700 3.779203 3.354294 1.209764 10 O 2.292059 2.872575 2.962179 3.319666 1.376785 11 C 3.664509 4.311890 4.197776 4.355294 2.425164 12 H 4.232359 4.727302 4.658454 5.068251 3.238859 13 H 4.169932 4.662124 4.203572 4.152083 2.871122 14 H 3.946080 4.858566 4.937257 4.942996 2.598143 15 H 2.631590 2.514774 2.129810 1.095173 2.891472 16 C 3.864759 3.648663 2.458362 1.465302 3.430919 17 O 4.468555 4.588565 3.646844 2.444526 3.768386 18 O 4.638303 4.275503 2.909682 2.384241 4.135227 19 C 4.277731 4.674810 4.133012 2.858462 3.653390 20 H 4.332479 4.569559 4.104258 2.802433 4.078227 21 H 3.597512 4.272436 4.008054 2.930793 2.811220 22 H 5.299528 5.762495 5.188748 3.908891 4.536456 6 7 8 9 10 6 H 0.000000 7 H 2.549530 0.000000 8 H 4.239935 2.784107 0.000000 9 O 2.871493 4.562378 4.525372 0.000000 10 O 3.030874 3.813717 3.235933 2.260574 0.000000 11 C 4.287445 5.262084 4.314406 2.706842 1.453203 12 H 4.809448 5.556265 4.567263 3.712079 2.000322 13 H 4.942781 5.677290 4.245478 2.976805 2.076765 14 H 4.348578 5.804046 5.218124 2.480320 2.106037 15 H 3.397620 3.275771 3.129361 3.197989 3.778521 16 C 4.876122 4.562770 2.818940 3.653807 3.685818 17 O 5.341321 5.551662 4.152375 3.528530 4.266850 18 O 5.707855 5.140110 2.803602 4.459602 3.995826 19 C 4.919334 5.597310 4.909367 3.118130 4.557318 20 H 4.905165 5.348513 4.970895 3.714101 5.095039 21 H 4.134985 5.239542 4.845321 2.092223 3.840090 22 H 5.886343 6.694064 5.903507 3.808722 5.387991 11 12 13 14 15 11 C 0.000000 12 H 1.095685 0.000000 13 H 1.095465 1.815343 0.000000 14 H 1.094763 1.816720 1.804949 0.000000 15 H 4.848693 5.663481 4.744701 5.233468 0.000000 16 C 4.279327 5.044066 3.718487 4.898208 2.181569 17 O 4.599279 5.529018 3.947623 4.962109 2.628924 18 O 4.376980 4.963591 3.656354 5.160970 3.299653 19 C 4.989077 6.023708 4.561617 5.084048 2.456157 20 H 5.757082 6.754298 5.420446 5.896886 2.112847 21 H 4.261210 5.326151 4.016989 4.212397 2.490834 22 H 5.593193 6.652594 5.062520 5.576821 3.541833 16 17 18 19 20 16 C 0.000000 17 O 1.381918 0.000000 18 O 1.208263 2.191043 0.000000 19 C 2.483137 1.448015 3.536341 0.000000 20 H 2.796170 2.104094 3.936885 1.091020 0.000000 21 H 2.845703 2.093724 3.895024 1.099365 1.824201 22 H 3.292090 1.985376 4.172006 1.099305 1.803581 21 22 21 H 0.000000 22 H 1.802807 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1476637 0.7722329 0.6922713 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6797838825 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000050 -0.000025 0.000068 Rot= 1.000000 -0.000002 0.000022 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.191912608061 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=4.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.84D-06 Max=4.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.11D-07 Max=8.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.52D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.89D-09 Max=2.61D-08 NDo= 69 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 0.011815114 0.001659899 -0.000064984 2 6 -0.001044582 -0.001000444 -0.005235620 3 6 0.000661320 -0.005033603 -0.003349852 4 6 -0.003347878 -0.001363598 0.000950931 5 6 0.005817619 0.001532103 -0.001908982 6 1 0.001787259 0.000303529 0.000617988 7 1 -0.000750557 0.000074765 -0.000574683 8 1 0.000591171 -0.000763935 -0.000235686 9 8 -0.000384972 0.005792983 -0.002931744 10 8 0.001997129 -0.000279451 0.000113859 11 6 -0.001812927 -0.000384004 0.000275798 12 1 -0.000195117 -0.000152650 0.000118639 13 1 -0.000242686 0.000102171 -0.000083421 14 1 -0.000191735 -0.000075193 0.000062463 15 1 -0.000597215 -0.000013334 0.000117232 16 6 -0.003335973 -0.000057544 0.002881056 17 8 -0.003455237 -0.000491071 0.002960997 18 8 -0.005968551 -0.001042999 0.003834953 19 6 -0.001152138 0.000879088 0.001988215 20 1 -0.000058927 0.000116605 0.000194366 21 1 -0.000063835 0.000131476 0.000235302 22 1 -0.000067283 0.000065208 0.000033170 ------------------------------------------------------------------- Cartesian Forces: Max 0.011815114 RMS 0.002512616 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 = 0.000000017 at pt 71 Maximum DWI gradient std dev = 0.002174043 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 4.75088 # 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 1.541717 0.928858 -1.307589 2 6 0 1.122374 2.079437 -0.749924 3 6 0 0.076766 1.932658 0.277299 4 6 0 -0.936201 1.163058 -0.162183 5 6 0 1.352020 -0.422176 -0.695279 6 1 0 2.178891 0.897921 -2.195375 7 1 0 1.438752 3.067048 -1.077736 8 1 0 0.227211 2.274450 1.299610 9 8 0 0.911035 -1.458778 -1.135988 10 8 0 1.934698 -0.353656 0.550053 11 6 0 2.108662 -1.591757 1.290379 12 1 0 2.912231 -1.338212 1.990808 13 1 0 1.170761 -1.817620 1.809400 14 1 0 2.391392 -2.408284 0.618228 15 1 0 -1.111028 1.018043 -1.233572 16 6 0 -1.695708 0.291625 0.739123 17 8 0 -2.296354 -0.832990 0.205458 18 8 0 -1.746374 0.382995 1.942843 19 6 0 -2.194850 -1.180756 -1.196536 20 1 0 -2.571727 -0.376310 -1.829974 21 1 0 -1.159334 -1.461539 -1.436369 22 1 0 -2.849238 -2.062234 -1.252527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345612 0.000000 3 C 2.380244 1.473101 0.000000 4 C 2.739869 2.328716 1.345931 0.000000 5 C 1.495393 2.512726 2.849109 2.834275 0.000000 6 H 1.093212 2.145119 3.406424 3.729338 2.162558 7 H 2.152973 1.087627 2.231136 3.178650 3.511194 8 H 3.214970 2.244980 1.088382 2.173835 3.537877 9 O 2.475482 3.565483 3.767654 3.351805 1.209643 10 O 2.291311 2.875717 2.958637 3.324118 1.376612 11 C 3.663927 4.314309 4.192425 4.355471 2.425544 12 H 4.230524 4.732391 4.655594 5.069729 3.238587 13 H 4.170896 4.662567 4.196277 4.148598 2.872898 14 H 3.945534 4.860235 4.931278 4.943319 2.598119 15 H 2.655276 2.519634 2.128405 1.095202 2.903550 16 C 3.882784 3.654464 2.459254 1.465809 3.443206 17 O 4.486001 4.591588 3.644951 2.443232 3.780308 18 O 4.655622 4.284696 2.915361 2.386632 4.148257 19 C 4.292405 4.672504 4.126231 2.854391 3.661556 20 H 4.347042 4.565477 4.097127 2.797521 4.084780 21 H 3.609191 4.268010 3.998146 2.926063 2.817160 22 H 5.313206 5.760187 5.182763 3.905262 4.544325 6 7 8 9 10 6 H 0.000000 7 H 2.549908 0.000000 8 H 4.233061 2.783490 0.000000 9 O 2.878157 4.556860 4.509628 0.000000 10 O 3.027119 3.820586 3.222467 2.260954 0.000000 11 C 4.284147 5.268891 4.299710 2.709105 1.453011 12 H 4.802313 5.567173 4.553945 3.714321 2.000174 13 H 4.942542 5.680437 4.230274 2.978513 2.076716 14 H 4.346552 5.810601 5.203457 2.484008 2.105877 15 H 3.429732 3.274765 3.128331 3.198891 3.786730 16 C 4.898100 4.563856 2.818396 3.657192 3.692151 17 O 5.365432 5.550486 4.149908 3.532482 4.272038 18 O 5.726927 5.145198 2.808272 4.464655 4.004100 19 C 4.944511 5.591156 4.902609 3.118891 4.559368 20 H 4.932094 5.339150 4.965368 3.712544 5.096363 21 H 4.157750 5.233237 4.833809 2.092047 3.840093 22 H 5.910462 6.687821 5.897862 3.810170 5.390230 11 12 13 14 15 11 C 0.000000 12 H 1.095723 0.000000 13 H 1.095471 1.815340 0.000000 14 H 1.094733 1.816674 1.804915 0.000000 15 H 4.852607 5.668790 4.744178 5.237923 0.000000 16 C 4.280682 5.045412 3.716322 4.899849 2.181985 17 O 4.599668 5.529203 3.944998 4.962550 2.627190 18 O 4.380258 4.966634 3.656527 5.164006 3.300994 19 C 4.987372 6.022145 4.557256 5.082698 2.451685 20 H 5.754994 6.752587 5.415592 5.895352 2.105601 21 H 4.258158 5.323382 4.011378 4.210149 2.488330 22 H 5.591824 6.651162 5.059212 5.575275 3.536926 16 17 18 19 20 16 C 0.000000 17 O 1.382148 0.000000 18 O 1.208245 2.190800 0.000000 19 C 2.482706 1.448044 3.535838 0.000000 20 H 2.795319 2.104132 3.935975 1.091061 0.000000 21 H 2.845004 2.093677 3.894354 1.099388 1.824144 22 H 3.292106 1.985558 4.172031 1.099255 1.803552 21 22 21 H 0.000000 22 H 1.802889 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1490741 0.7697274 0.6909887 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5463827997 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000026 -0.000032 0.000072 Rot= 1.000000 -0.000002 0.000021 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.192963858656 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=4.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=2.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.80D-06 Max=4.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.01D-07 Max=7.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.58D-07 Max=9.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.50D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.59D-08 NDo= 69 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 0.010849216 0.001617008 -0.000042569 2 6 -0.000879561 -0.000952100 -0.004842208 3 6 0.000643207 -0.004800196 -0.003237321 4 6 -0.003042422 -0.001442956 0.000812706 5 6 0.005590985 0.001521514 -0.001724358 6 1 0.001608103 0.000293107 0.000561142 7 1 -0.000678967 0.000058263 -0.000525381 8 1 0.000544189 -0.000724435 -0.000232666 9 8 -0.000088461 0.005705784 -0.002960107 10 8 0.002235684 -0.000332927 0.000095312 11 6 -0.001839319 -0.000449075 0.000298408 12 1 -0.000200888 -0.000164986 0.000125675 13 1 -0.000250108 0.000107778 -0.000088526 14 1 -0.000197358 -0.000083569 0.000066606 15 1 -0.000572655 -0.000012329 0.000107570 16 6 -0.003076649 -0.000130534 0.002690898 17 8 -0.003472114 -0.000466712 0.002902465 18 8 -0.005786474 -0.000788550 0.003545208 19 6 -0.001185463 0.000765202 0.001983550 20 1 -0.000064941 0.000102908 0.000190412 21 1 -0.000067011 0.000122043 0.000233530 22 1 -0.000068992 0.000054761 0.000039652 ------------------------------------------------------------------- Cartesian Forces: Max 0.010849216 RMS 0.002378444 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.002154965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 4.92683 # 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 1.556070 0.930994 -1.307632 2 6 0 1.121225 2.078205 -0.756307 3 6 0 0.077643 1.926186 0.272916 4 6 0 -0.940218 1.161013 -0.161150 5 6 0 1.359590 -0.420065 -0.697534 6 1 0 2.204404 0.902597 -2.187169 7 1 0 1.428203 3.068248 -1.086082 8 1 0 0.235843 2.262936 1.296084 9 8 0 0.911084 -1.452941 -1.139070 10 8 0 1.937132 -0.354025 0.550139 11 6 0 2.106105 -1.592419 1.290800 12 1 0 2.908904 -1.341016 1.992941 13 1 0 1.166557 -1.815812 1.807918 14 1 0 2.388107 -2.409733 0.619348 15 1 0 -1.120202 1.017810 -1.231956 16 6 0 -1.699796 0.291407 0.742711 17 8 0 -2.299954 -0.833459 0.208432 18 8 0 -1.752269 0.382308 1.946370 19 6 0 -2.196509 -1.179782 -1.193803 20 1 0 -2.572844 -0.374740 -1.826885 21 1 0 -1.160457 -1.459617 -1.432549 22 1 0 -2.850395 -2.061437 -1.251818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345043 0.000000 3 C 2.382077 1.473593 0.000000 4 C 2.756589 2.333452 1.345341 0.000000 5 C 1.495388 2.510303 2.844302 2.841941 0.000000 6 H 1.093037 2.145389 3.409233 3.749691 2.163830 7 H 2.152508 1.087738 2.230515 3.178437 3.510556 8 H 3.208801 2.242841 1.088714 2.172759 3.526444 9 O 2.475392 3.558041 3.755906 3.349090 1.209523 10 O 2.290807 2.878932 2.955321 3.328726 1.376446 11 C 3.663605 4.316725 4.187043 4.355414 2.425936 12 H 4.229181 4.737640 4.652863 5.071094 3.238391 13 H 4.171729 4.662690 4.188617 4.144541 2.874485 14 H 3.945376 4.861995 4.925287 4.943395 2.598231 15 H 2.678749 2.524812 2.127115 1.095229 2.915898 16 C 3.900466 3.660309 2.460182 1.466335 3.455479 17 O 4.503406 4.594886 3.643181 2.442006 3.792615 18 O 4.672761 4.293891 2.921059 2.389027 4.161454 19 C 4.306992 4.670464 4.119474 2.850257 3.670053 20 H 4.361478 4.561712 4.090049 2.792611 4.091641 21 H 3.620793 4.263749 3.988128 2.921072 2.823394 22 H 5.326790 5.758118 5.176809 3.901605 4.552505 6 7 8 9 10 6 H 0.000000 7 H 2.550475 0.000000 8 H 4.225968 2.782978 0.000000 9 O 2.884398 4.550975 4.493736 0.000000 10 O 3.023804 3.827295 3.209253 2.261376 0.000000 11 C 4.281476 5.275503 4.285052 2.711419 1.452841 12 H 4.796190 5.578034 4.540852 3.716625 2.000042 13 H 4.942429 5.683110 4.214782 2.980215 2.076684 14 H 4.345321 5.817059 5.188838 2.487786 2.105730 15 H 3.461028 3.274133 3.127328 3.199900 3.795404 16 C 4.919403 4.565053 2.817773 3.660675 3.698772 17 O 5.389067 5.549617 4.147399 3.536988 4.277794 18 O 5.745617 5.150286 2.812868 4.470071 4.012896 19 C 4.969016 5.585329 4.895731 3.120055 4.561820 20 H 4.958174 5.330228 4.959736 3.711248 5.098094 21 H 4.179928 5.227118 4.822083 2.092237 3.840371 22 H 5.933918 6.681881 5.892102 3.812047 5.392840 11 12 13 14 15 11 C 0.000000 12 H 1.095761 0.000000 13 H 1.095475 1.815334 0.000000 14 H 1.094703 1.816629 1.804890 0.000000 15 H 4.856608 5.674303 4.743366 5.242481 0.000000 16 C 4.281832 5.046583 3.713626 4.901258 2.182406 17 O 4.600097 5.529402 3.942090 4.963004 2.625591 18 O 4.383648 4.969764 3.656563 5.167127 3.302291 19 C 4.985579 6.020512 4.552480 5.081240 2.447305 20 H 5.752848 6.750875 5.410324 5.893750 2.098405 21 H 4.254961 5.320503 4.005309 4.207768 2.485860 22 H 5.590328 6.649586 5.055514 5.573552 3.532099 16 17 18 19 20 16 C 0.000000 17 O 1.382377 0.000000 18 O 1.208227 2.190543 0.000000 19 C 2.482178 1.448069 3.535274 0.000000 20 H 2.794420 2.104140 3.934961 1.091107 0.000000 21 H 2.844068 2.093644 3.893587 1.099413 1.824087 22 H 3.292096 1.985760 4.172071 1.099203 1.803520 21 22 21 H 0.000000 22 H 1.802981 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1505312 0.7671890 0.6896600 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4112597917 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000001 -0.000041 0.000076 Rot= 1.000000 -0.000002 0.000020 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.193952542408 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.40D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.50D-05 Max=2.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.75D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.91D-07 Max=7.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.57D-07 Max=9.54D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.47D-08 Max=2.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.55D-08 NDo= 69 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 0.009950364 0.001577030 -0.000027821 2 6 -0.000739791 -0.000901999 -0.004461523 3 6 0.000620757 -0.004574615 -0.003099040 4 6 -0.002759947 -0.001499518 0.000691904 5 6 0.005362728 0.001503561 -0.001557479 6 1 0.001445277 0.000283004 0.000507042 7 1 -0.000615600 0.000044848 -0.000478836 8 1 0.000499808 -0.000686579 -0.000226617 9 8 0.000192142 0.005585451 -0.002966386 10 8 0.002452005 -0.000382759 0.000066128 11 6 -0.001863328 -0.000505620 0.000309439 12 1 -0.000206312 -0.000175865 0.000131050 13 1 -0.000256517 0.000113259 -0.000094047 14 1 -0.000202648 -0.000090971 0.000069570 15 1 -0.000544494 -0.000012996 0.000098920 16 6 -0.002848116 -0.000182570 0.002503516 17 8 -0.003472552 -0.000440036 0.002834863 18 8 -0.005587753 -0.000540341 0.003264262 19 6 -0.001214756 0.000643655 0.001971823 20 1 -0.000070788 0.000087917 0.000185221 21 1 -0.000069982 0.000111566 0.000231154 22 1 -0.000070497 0.000043579 0.000046856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009950364 RMS 0.002251647 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 = 0.000000020 at pt 70 Maximum DWI gradient std dev = 0.002133557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 5.10279 # 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 1.570056 0.933208 -1.307664 2 6 0 1.120192 2.076969 -0.762544 3 6 0 0.078539 1.919634 0.268478 4 6 0 -0.944089 1.158773 -0.160217 5 6 0 1.367302 -0.417851 -0.699699 6 1 0 2.228779 0.907400 -2.179304 7 1 0 1.418024 3.069296 -1.094158 8 1 0 0.244265 2.251342 1.292457 9 8 0 0.911435 -1.446888 -1.142341 10 8 0 1.939945 -0.354470 0.550193 11 6 0 2.103354 -1.593199 1.291254 12 1 0 2.905282 -1.344174 1.995292 13 1 0 1.161977 -1.813799 1.806249 14 1 0 2.384528 -2.411395 0.620579 15 1 0 -1.129443 1.017540 -1.230393 16 6 0 -1.703827 0.291112 0.746251 17 8 0 -2.303773 -0.833927 0.211514 18 8 0 -1.758309 0.381847 1.949816 19 6 0 -2.198311 -1.178930 -1.190920 20 1 0 -2.574131 -0.373343 -1.823702 21 1 0 -1.161701 -1.457764 -1.428535 22 1 0 -2.851649 -2.060790 -1.250932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344517 0.000000 3 C 2.383671 1.474043 0.000000 4 C 2.772804 2.338192 1.344789 0.000000 5 C 1.495357 2.507817 2.839386 2.849441 0.000000 6 H 1.092858 2.145710 3.411714 3.769217 2.165102 7 H 2.152109 1.087835 2.229960 3.178353 3.509754 8 H 3.202473 2.240689 1.089050 2.171671 3.514895 9 O 2.475070 3.550408 3.744009 3.346193 1.209406 10 O 2.290538 2.882217 2.952245 3.333503 1.376287 11 C 3.663538 4.319124 4.181620 4.355115 2.426336 12 H 4.228334 4.743040 4.650248 5.072339 3.238276 13 H 4.172413 4.662459 4.180563 4.139890 2.875865 14 H 3.945612 4.863845 4.919286 4.943221 2.598480 15 H 2.701921 2.530243 2.125937 1.095253 2.928432 16 C 3.917801 3.666174 2.461134 1.466875 3.467741 17 O 4.520754 4.598439 3.641532 2.440856 3.805288 18 O 4.689689 4.303034 2.926721 2.391402 4.174791 19 C 4.321498 4.668709 4.112783 2.846098 3.678876 20 H 4.375804 4.558301 4.083089 2.787758 4.098811 21 H 3.632334 4.259685 3.978047 2.915862 2.829924 22 H 5.340292 5.756309 5.170917 3.897952 4.560992 6 7 8 9 10 6 H 0.000000 7 H 2.551208 0.000000 8 H 4.218721 2.782570 0.000000 9 O 2.890218 4.544764 4.477752 0.000000 10 O 3.020910 3.833859 3.196333 2.261832 0.000000 11 C 4.279428 5.281925 4.270446 2.713754 1.452695 12 H 4.791085 5.588860 4.527993 3.718967 1.999925 13 H 4.942431 5.685292 4.198994 2.981875 2.076668 14 H 4.344882 5.823438 5.174289 2.491618 2.105599 15 H 3.491450 3.273813 3.126358 3.200990 3.804476 16 C 4.940048 4.566330 2.817074 3.664290 3.705710 17 O 5.412233 5.549028 4.144855 3.542062 4.284124 18 O 5.763914 5.155313 2.817345 4.475850 4.022212 19 C 4.992875 5.579845 4.888773 3.121647 4.564687 20 H 4.983443 5.321776 4.954066 3.710245 5.100256 21 H 4.201548 5.221212 4.810198 2.092825 3.840941 22 H 5.956742 6.676262 5.886255 3.814376 5.395827 11 12 13 14 15 11 C 0.000000 12 H 1.095797 0.000000 13 H 1.095479 1.815323 0.000000 14 H 1.094673 1.816586 1.804872 0.000000 15 H 4.860621 5.679942 4.742181 5.247064 0.000000 16 C 4.282789 5.047588 3.710401 4.902446 2.182828 17 O 4.600554 5.529599 3.938877 4.963456 2.624133 18 O 4.387135 4.972957 3.656439 5.170316 3.303529 19 C 4.983686 6.018797 4.547265 5.079656 2.443055 20 H 5.750640 6.749163 5.404624 5.892068 2.091337 21 H 4.251609 5.317503 3.998758 4.205236 2.483430 22 H 5.588686 6.647839 5.051392 5.571627 3.527397 16 17 18 19 20 16 C 0.000000 17 O 1.382603 0.000000 18 O 1.208209 2.190281 0.000000 19 C 2.481566 1.448092 3.534663 0.000000 20 H 2.793490 2.104123 3.933867 1.091158 0.000000 21 H 2.842914 2.093624 3.892732 1.099441 1.824030 22 H 3.292063 1.985978 4.172128 1.099149 1.803485 21 22 21 H 0.000000 22 H 1.803083 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1520292 0.7646224 0.6882839 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2743347711 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000023 -0.000050 0.000080 Rot= 1.000000 -0.000001 0.000019 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.194882756823 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=4.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.71D-06 Max=4.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.82D-07 Max=7.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.56D-07 Max=9.14D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.45D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=2.52D-08 NDo= 69 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 0.009117557 0.001539988 -0.000017522 2 6 -0.000623577 -0.000850894 -0.004094252 3 6 0.000594516 -0.004356242 -0.002939996 4 6 -0.002499916 -0.001535458 0.000586509 5 6 0.005136452 0.001478121 -0.001409096 6 1 0.001297990 0.000273532 0.000456327 7 1 -0.000559775 0.000034035 -0.000434992 8 1 0.000457998 -0.000650324 -0.000218044 9 8 0.000454053 0.005435263 -0.002951742 10 8 0.002645243 -0.000428893 0.000027291 11 6 -0.001884463 -0.000553261 0.000309110 12 1 -0.000211345 -0.000185234 0.000134770 13 1 -0.000261828 0.000118580 -0.000099944 14 1 -0.000207541 -0.000097343 0.000071361 15 1 -0.000513796 -0.000014735 0.000091067 16 6 -0.002646850 -0.000216178 0.002320136 17 8 -0.003457916 -0.000410635 0.002759676 18 8 -0.005376582 -0.000300647 0.002993180 19 6 -0.001239430 0.000516371 0.001954228 20 1 -0.000076404 0.000071866 0.000178962 21 1 -0.000072681 0.000100289 0.000228278 22 1 -0.000071705 0.000031797 0.000054692 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117557 RMS 0.002132005 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 = 0.000000021 at pt 70 Maximum DWI gradient std dev = 0.002111838 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 5.27874 # 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 1.583669 0.935505 -1.307686 2 6 0 1.119259 2.075737 -0.768609 3 6 0 0.079448 1.913010 0.264025 4 6 0 -0.947814 1.156352 -0.159379 5 6 0 1.375145 -0.415544 -0.701782 6 1 0 2.252040 0.912337 -2.171796 7 1 0 1.408176 3.070215 -1.101942 8 1 0 0.252459 2.239681 1.288777 9 8 0 0.912102 -1.440650 -1.145787 10 8 0 1.943145 -0.354994 0.550199 11 6 0 2.100402 -1.594096 1.291727 12 1 0 2.901354 -1.347687 1.997849 13 1 0 1.157012 -1.811568 1.804370 14 1 0 2.380640 -2.413273 0.621908 15 1 0 -1.138679 1.017213 -1.228882 16 6 0 -1.707814 0.290759 0.749730 17 8 0 -2.307804 -0.834388 0.214697 18 8 0 -1.764472 0.381632 1.953165 19 6 0 -2.200260 -1.178226 -1.187888 20 1 0 -2.575600 -0.372165 -1.820445 21 1 0 -1.163068 -1.456010 -1.424328 22 1 0 -2.853000 -2.060326 -1.249841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344028 0.000000 3 C 2.385052 1.474456 0.000000 4 C 2.788510 2.342908 1.344273 0.000000 5 C 1.495304 2.505280 2.834392 2.856781 0.000000 6 H 1.092677 2.146073 3.413902 3.787933 2.166369 7 H 2.151771 1.087920 2.229463 3.178362 3.508808 8 H 3.196031 2.238539 1.089387 2.170578 3.503280 9 O 2.474535 3.542620 3.732013 3.343158 1.209294 10 O 2.290491 2.885567 2.949425 3.338459 1.376135 11 C 3.663719 4.321493 4.176149 4.354571 2.426738 12 H 4.227981 4.748578 4.647736 5.073454 3.238242 13 H 4.172929 4.661844 4.172085 4.134628 2.877023 14 H 3.946240 4.865782 4.913277 4.942796 2.598864 15 H 2.724714 2.535864 2.124866 1.095275 2.941078 16 C 3.934783 3.672035 2.462095 1.467423 3.479998 17 O 4.538032 4.602225 3.640000 2.439785 3.818308 18 O 4.706376 4.312070 2.932295 2.393734 4.188249 19 C 4.335935 4.667255 4.106198 2.841955 3.688021 20 H 4.390039 4.555278 4.076312 2.783018 4.106297 21 H 3.643832 4.255845 3.967956 2.910475 2.836752 22 H 5.353726 5.754775 5.165117 3.894336 4.569779 6 7 8 9 10 6 H 0.000000 7 H 2.552084 0.000000 8 H 4.211381 2.782266 0.000000 9 O 2.895630 4.538272 4.461734 0.000000 10 O 3.018411 3.840289 3.183749 2.262315 0.000000 11 C 4.277989 5.288158 4.255907 2.716078 1.452572 12 H 4.786989 5.599656 4.515378 3.721319 1.999823 13 H 4.942534 5.686962 4.182903 2.983453 2.076669 14 H 4.345227 5.829750 5.159831 2.495465 2.105482 15 H 3.520946 3.273744 3.125428 3.202139 3.813886 16 C 4.960052 4.567653 2.816298 3.668067 3.712992 17 O 5.434940 5.548691 4.142281 3.547712 4.291031 18 O 5.781810 5.160218 2.821661 4.481993 4.032041 19 C 5.016124 5.574715 4.881781 3.123689 4.567983 20 H 5.007944 5.313821 4.948425 3.709566 5.102872 21 H 4.222646 5.215548 4.798206 2.093836 3.841816 22 H 5.978976 6.670977 5.880349 3.817174 5.399195 11 12 13 14 15 11 C 0.000000 12 H 1.095832 0.000000 13 H 1.095482 1.815309 0.000000 14 H 1.094643 1.816543 1.804863 0.000000 15 H 4.864571 5.685632 4.740551 5.251597 0.000000 16 C 4.283567 5.048438 3.706652 4.903425 2.183245 17 O 4.601025 5.529777 3.935339 4.963890 2.622823 18 O 4.390701 4.976190 3.656137 5.173557 3.304694 19 C 4.981680 6.016984 4.541587 5.077927 2.438973 20 H 5.748367 6.747446 5.398477 5.890290 2.084481 21 H 4.248089 5.314372 3.991701 4.202534 2.481054 22 H 5.586871 6.645896 5.046809 5.569471 3.522866 16 17 18 19 20 16 C 0.000000 17 O 1.382825 0.000000 18 O 1.208190 2.190020 0.000000 19 C 2.480884 1.448114 3.534018 0.000000 20 H 2.792547 2.104083 3.932718 1.091211 0.000000 21 H 2.841563 2.093618 3.891796 1.099471 1.823973 22 H 3.292011 1.986210 4.172205 1.099094 1.803448 21 22 21 H 0.000000 22 H 1.803196 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1535624 0.7620331 0.6868594 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1355581604 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000048 -0.000060 0.000084 Rot= 1.000000 -0.000001 0.000017 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.195758424052 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.68D-06 Max=4.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.74D-07 Max=7.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.55D-07 Max=8.73D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.43D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.48D-08 NDo= 69 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 0.008348914 0.001505642 -0.000009159 2 6 -0.000528599 -0.000799573 -0.003740928 3 6 0.000564934 -0.004144572 -0.002765219 4 6 -0.002261692 -0.001552937 0.000494555 5 6 0.004914720 0.001445518 -0.001279166 6 1 0.001165312 0.000264876 0.000409431 7 1 -0.000510706 0.000025380 -0.000393743 8 1 0.000418684 -0.000615610 -0.000207456 9 8 0.000695270 0.005259108 -0.002917904 10 8 0.002815073 -0.000471381 -0.000019954 11 6 -0.001902156 -0.000591890 0.000297977 12 1 -0.000215936 -0.000193076 0.000136880 13 1 -0.000265968 0.000123701 -0.000106156 14 1 -0.000211967 -0.000102653 0.000072014 15 1 -0.000481509 -0.000017092 0.000083826 16 6 -0.002469422 -0.000233966 0.002141900 17 8 -0.003429724 -0.000378386 0.002678415 18 8 -0.005156979 -0.000071468 0.002732935 19 6 -0.001258952 0.000385350 0.001931891 20 1 -0.000081729 0.000055005 0.000171820 21 1 -0.000075038 0.000088465 0.000224999 22 1 -0.000072528 0.000019558 0.000063043 ------------------------------------------------------------------- Cartesian Forces: Max 0.008348914 RMS 0.002019289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 70 Maximum DWI gradient std dev = 0.002091434 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 5.45469 # 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 1.596902 0.937889 -1.307698 2 6 0 1.118410 2.074512 -0.774477 3 6 0 0.080362 1.906324 0.259597 4 6 0 -0.951391 1.153766 -0.158631 5 6 0 1.383110 -0.413154 -0.703794 6 1 0 2.274217 0.917420 -2.164651 7 1 0 1.398621 3.071023 -1.109412 8 1 0 0.260405 2.227968 1.285085 9 8 0 0.913095 -1.434261 -1.149393 10 8 0 1.946738 -0.355600 0.550142 11 6 0 2.097243 -1.595104 1.292202 12 1 0 2.897106 -1.351557 2.000598 13 1 0 1.151658 -1.809107 1.802258 14 1 0 2.376433 -2.415365 0.623320 15 1 0 -1.147844 1.016817 -1.227424 16 6 0 -1.711770 0.290366 0.753132 17 8 0 -2.312040 -0.834836 0.217971 18 8 0 -1.770739 0.381680 1.956405 19 6 0 -2.202357 -1.177698 -1.184711 20 1 0 -2.577261 -0.371254 -1.817135 21 1 0 -1.164560 -1.454386 -1.419930 22 1 0 -2.854445 -2.060077 -1.248514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343574 0.000000 3 C 2.386247 1.474835 0.000000 4 C 2.803704 2.347576 1.343790 0.000000 5 C 1.495234 2.502707 2.829355 2.863972 0.000000 6 H 1.092494 2.146471 3.415832 3.805854 2.167626 7 H 2.151486 1.087995 2.229016 3.178429 3.507742 8 H 3.189522 2.236407 1.089723 2.169487 3.491651 9 O 2.473812 3.534714 3.719973 3.340030 1.209186 10 O 2.290649 2.888977 2.946876 3.343605 1.375989 11 C 3.664134 4.323813 4.170621 4.353777 2.427137 12 H 4.228110 4.754235 4.645312 5.074430 3.238290 13 H 4.173255 4.660811 4.163160 4.128742 2.877942 14 H 3.947254 4.867798 4.907263 4.942121 2.599379 15 H 2.747054 2.541611 2.123899 1.095294 2.953766 16 C 3.951407 3.677864 2.463054 1.467975 3.492256 17 O 4.555223 4.606218 3.638582 2.438798 3.831658 18 O 4.722790 4.320946 2.937732 2.396002 4.201807 19 C 4.350310 4.666117 4.099759 2.837866 3.697483 20 H 4.404204 4.552679 4.069783 2.778448 4.114100 21 H 3.655304 4.252256 3.957905 2.904957 2.843877 22 H 5.367103 5.753531 5.159441 3.890791 4.578859 6 7 8 9 10 6 H 0.000000 7 H 2.553077 0.000000 8 H 4.204005 2.782066 0.000000 9 O 2.900656 4.531546 4.445740 0.000000 10 O 3.016277 3.846595 3.171543 2.262818 0.000000 11 C 4.277141 5.294201 4.241451 2.718357 1.452472 12 H 4.783884 5.610421 4.503016 3.723652 1.999738 13 H 4.942718 5.688099 4.166506 2.984907 2.076687 14 H 4.346342 5.836002 5.145488 2.499287 2.105380 15 H 3.549476 3.273862 3.124541 3.203333 3.823573 16 C 4.979433 4.568989 2.815448 3.672037 3.720640 17 O 5.457202 5.548575 4.139683 3.553941 4.298511 18 O 5.799292 5.164943 2.825773 4.488495 4.042374 19 C 5.038801 5.569950 4.874797 3.126198 4.571712 20 H 5.031728 5.306390 4.942880 3.709238 5.105958 21 H 4.243261 5.210148 4.786163 2.095291 3.843005 22 H 6.000665 6.666042 5.874414 3.820449 5.402941 11 12 13 14 15 11 C 0.000000 12 H 1.095865 0.000000 13 H 1.095485 1.815291 0.000000 14 H 1.094613 1.816503 1.804860 0.000000 15 H 4.868392 5.691304 4.738410 5.256012 0.000000 16 C 4.284177 5.049141 3.702387 4.904206 2.183655 17 O 4.601495 5.529916 3.931459 4.964289 2.621668 18 O 4.394329 4.979442 3.655641 5.176834 3.305777 19 C 4.979547 6.015060 4.535424 5.076033 2.435101 20 H 5.746022 6.745722 5.391870 5.888403 2.077915 21 H 4.244387 5.311094 3.984117 4.199641 2.478746 22 H 5.584860 6.643724 5.041731 5.567053 3.518552 16 17 18 19 20 16 C 0.000000 17 O 1.383041 0.000000 18 O 1.208172 2.189765 0.000000 19 C 2.480146 1.448137 3.533350 0.000000 20 H 2.791610 2.104022 3.931538 1.091268 0.000000 21 H 2.840034 2.093626 3.890787 1.099503 1.823916 22 H 3.291941 1.986453 4.172302 1.099038 1.803410 21 22 21 H 0.000000 22 H 1.803319 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1551256 0.7594264 0.6853859 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9949120819 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000073 -0.000071 0.000088 Rot= 1.000000 0.000000 0.000016 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.196583294326 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.44D-05 Max=2.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.64D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.66D-07 Max=7.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.54D-07 Max=8.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.41D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.70D-09 Max=2.44D-08 NDo= 69 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 0.007641856 0.001473605 -0.000000922 2 6 -0.000452103 -0.000748792 -0.003401996 3 6 0.000532435 -0.003939232 -0.002579611 4 6 -0.002044585 -0.001554185 0.000414205 5 6 0.004699216 0.001406412 -0.001166952 6 1 0.001046210 0.000257099 0.000366600 7 1 -0.000467549 0.000018498 -0.000354947 8 1 0.000381760 -0.000582360 -0.000195321 9 8 0.000914478 0.005061254 -0.002867076 10 8 0.002961609 -0.000510344 -0.000074125 11 6 -0.001915797 -0.000621663 0.000276878 12 1 -0.000220033 -0.000199396 0.000137453 13 1 -0.000268871 0.000128573 -0.000112598 14 1 -0.000215853 -0.000106896 0.000071589 15 1 -0.000448451 -0.000019729 0.000077034 16 6 -0.002312633 -0.000238467 0.001969846 17 8 -0.003389562 -0.000343430 0.002592570 18 8 -0.004932672 0.000145495 0.002484356 19 6 -0.001272871 0.000252592 0.001905855 20 1 -0.000086705 0.000037594 0.000163985 21 1 -0.000076993 0.000076354 0.000221407 22 1 -0.000072884 0.000007015 0.000071772 ------------------------------------------------------------------- Cartesian Forces: Max 0.007641856 RMS 0.001913273 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 = 0.000000019 at pt 69 Maximum DWI gradient std dev = 0.002073632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 5.63065 # 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 1.609752 0.940365 -1.307699 2 6 0 1.117630 2.073300 -0.780120 3 6 0 0.081273 1.899587 0.255233 4 6 0 -0.954821 1.151035 -0.157969 5 6 0 1.391187 -0.410691 -0.705747 6 1 0 2.295347 0.922662 -2.157868 7 1 0 1.389328 3.071737 -1.116544 8 1 0 0.268086 2.216219 1.281424 9 8 0 0.914423 -1.427756 -1.153141 10 8 0 1.950727 -0.356290 0.550006 11 6 0 2.093873 -1.596220 1.292661 12 1 0 2.892532 -1.355778 2.003519 13 1 0 1.145912 -1.806403 1.799892 14 1 0 2.371898 -2.417667 0.624796 15 1 0 -1.156878 1.016341 -1.226021 16 6 0 -1.715707 0.289951 0.756445 17 8 0 -2.316474 -0.835264 0.221329 18 8 0 -1.777089 0.382009 1.959523 19 6 0 -2.204600 -1.177371 -1.181388 20 1 0 -2.579122 -0.370655 -1.813793 21 1 0 -1.166178 -1.452917 -1.415342 22 1 0 -2.855980 -2.060077 -1.246920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343154 0.000000 3 C 2.387281 1.475184 0.000000 4 C 2.818385 2.352169 1.343338 0.000000 5 C 1.495149 2.500115 2.824313 2.871028 0.000000 6 H 1.092311 2.146898 3.417537 3.823002 2.168870 7 H 2.151249 1.088061 2.228612 3.178521 3.506574 8 H 3.182991 2.234305 1.090057 2.168403 3.480067 9 O 2.472927 3.526731 3.707946 3.336855 1.209085 10 O 2.290992 2.892437 2.944611 3.348950 1.375848 11 C 3.664765 4.326065 4.165031 4.352731 2.427525 12 H 4.228707 4.759989 4.642961 5.075260 3.238417 13 H 4.173368 4.659330 4.153768 4.122225 2.878610 14 H 3.948643 4.869883 4.901247 4.941196 2.600017 15 H 2.768878 2.547426 2.123030 1.095310 2.966436 16 C 3.967670 3.683635 2.463997 1.468525 3.504525 17 O 4.572311 4.610392 3.637272 2.437898 3.845319 18 O 4.738901 4.329608 2.942984 2.398186 4.215448 19 C 4.364635 4.665307 4.093503 2.833868 3.707252 20 H 4.418322 4.550535 4.063566 2.774103 4.122223 21 H 3.666766 4.248940 3.947941 2.899349 2.851293 22 H 5.380437 5.752589 5.153917 3.887346 4.588220 6 7 8 9 10 6 H 0.000000 7 H 2.554163 0.000000 8 H 4.196643 2.781968 0.000000 9 O 2.905322 4.524634 4.429833 0.000000 10 O 3.014476 3.852782 3.159757 2.263333 0.000000 11 C 4.276857 5.300044 4.227093 2.720557 1.452395 12 H 4.781742 5.621147 4.490913 3.725936 1.999668 13 H 4.942961 5.688681 4.149804 2.986196 2.076721 14 H 4.348205 5.842197 5.131285 2.503042 2.105292 15 H 3.577006 3.274111 3.123702 3.204561 3.833484 16 C 4.998210 4.570302 2.814524 3.676223 3.728671 17 O 5.479031 5.548650 4.137064 3.560746 4.306559 18 O 5.816352 5.169430 2.829644 4.495349 4.053201 19 C 5.060946 5.565558 4.867861 3.129184 4.575876 20 H 5.054850 5.299510 4.937497 3.709283 5.109529 21 H 4.263435 5.205034 4.774120 2.097208 3.844513 22 H 6.021854 6.661467 5.868477 3.824207 5.407057 11 12 13 14 15 11 C 0.000000 12 H 1.095896 0.000000 13 H 1.095486 1.815271 0.000000 14 H 1.094585 1.816465 1.804864 0.000000 15 H 4.872024 5.696894 4.735703 5.260247 0.000000 16 C 4.284632 5.049702 3.697614 4.904798 2.184056 17 O 4.601952 5.529998 3.927225 4.964637 2.620672 18 O 4.398004 4.982690 3.654937 5.180133 3.306770 19 C 4.977271 6.013004 4.528758 5.073951 2.431478 20 H 5.743601 6.743986 5.384791 5.886390 2.071717 21 H 4.240489 5.307653 3.975984 4.196533 2.476522 22 H 5.582623 6.641294 5.036126 5.564342 3.514503 16 17 18 19 20 16 C 0.000000 17 O 1.383249 0.000000 18 O 1.208155 2.189522 0.000000 19 C 2.479364 1.448161 3.532670 0.000000 20 H 2.790700 2.103941 3.930353 1.091326 0.000000 21 H 2.838349 2.093650 3.889714 1.099536 1.823860 22 H 3.291857 1.986703 4.172417 1.098981 1.803370 21 22 21 H 0.000000 22 H 1.803452 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1567140 0.7568079 0.6838631 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8524138297 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000098 -0.000082 0.000093 Rot= 1.000000 0.000000 0.000015 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.197360935543 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=4.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.43D-05 Max=2.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.61D-06 Max=4.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.59D-07 Max=7.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.54D-07 Max=8.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.39D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.40D-08 NDo= 69 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 0.006993295 0.001443371 0.000008393 2 6 -0.000391118 -0.000699205 -0.003077835 3 6 0.000497426 -0.003739987 -0.002387786 4 6 -0.001847756 -0.001541443 0.000343758 5 6 0.004490885 0.001361656 -0.001071206 6 1 0.000939608 0.000250195 0.000327913 7 1 -0.000429457 0.000013060 -0.000318450 8 1 0.000347106 -0.000550495 -0.000182103 9 8 0.001110997 0.004846205 -0.002801787 10 8 0.003085305 -0.000545951 -0.000133557 11 6 -0.001924763 -0.000642956 0.000246886 12 1 -0.000223578 -0.000204227 0.000136591 13 1 -0.000270487 0.000133141 -0.000119171 14 1 -0.000219128 -0.000110085 0.000070167 15 1 -0.000415321 -0.000022419 0.000070579 16 6 -0.002173612 -0.000232069 0.001804857 17 8 -0.003339041 -0.000306149 0.002503575 18 8 -0.004707042 0.000348869 0.002248168 19 6 -0.001280842 0.000120058 0.001877046 20 1 -0.000091284 0.000019897 0.000155650 21 1 -0.000078496 0.000064207 0.000217580 22 1 -0.000072698 -0.000005674 0.000080731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006993295 RMS 0.001813739 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 = 0.000000018 at pt 69 Maximum DWI gradient std dev = 0.002060180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 5.80660 # 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 1.622216 0.942936 -1.307682 2 6 0 1.116906 2.072104 -0.785514 3 6 0 0.082171 1.892813 0.250968 4 6 0 -0.958108 1.148176 -0.157391 5 6 0 1.399366 -0.408169 -0.707652 6 1 0 2.315469 0.928078 -2.151437 7 1 0 1.380267 3.072372 -1.123313 8 1 0 0.275480 2.204456 1.277835 9 8 0 0.916088 -1.421172 -1.157013 10 8 0 1.955112 -0.357068 0.549774 11 6 0 2.090290 -1.597434 1.293083 12 1 0 2.887626 -1.360341 2.006591 13 1 0 1.139782 -1.803447 1.797251 14 1 0 2.367030 -2.420172 0.626318 15 1 0 -1.165728 1.015778 -1.224676 16 6 0 -1.719636 0.289532 0.759654 17 8 0 -2.321096 -0.835663 0.224762 18 8 0 -1.783504 0.382631 1.962507 19 6 0 -2.206987 -1.177269 -1.177923 20 1 0 -2.581192 -0.370413 -1.810440 21 1 0 -1.167919 -1.451628 -1.410567 22 1 0 -2.857595 -2.060357 -1.245032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342765 0.000000 3 C 2.388179 1.475506 0.000000 4 C 2.832554 2.356664 1.342915 0.000000 5 C 1.495053 2.497519 2.819304 2.877964 0.000000 6 H 1.092128 2.147346 3.419048 3.839397 2.170096 7 H 2.151053 1.088119 2.228242 3.178606 3.505326 8 H 3.176480 2.232246 1.090387 2.167334 3.468586 9 O 2.471908 3.518710 3.695988 3.333677 1.208990 10 O 2.291500 2.895938 2.942645 3.354502 1.375713 11 C 3.665590 4.328227 4.159372 4.351434 2.427894 12 H 4.229746 4.765813 4.640668 5.075937 3.238621 13 H 4.173244 4.657369 4.143896 4.115075 2.879014 14 H 3.950392 4.872025 4.895234 4.940025 2.600770 15 H 2.790131 2.553254 2.122255 1.095323 2.979035 16 C 3.983565 3.689320 2.464910 1.469070 3.516809 17 O 4.589282 4.614718 3.636064 2.437087 3.859272 18 O 4.754683 4.338008 2.948009 2.400272 4.229158 19 C 4.378916 4.664834 4.087466 2.829996 3.717317 20 H 4.432414 4.548878 4.057721 2.770034 4.130667 21 H 3.678230 4.245916 3.938110 2.893691 2.858994 22 H 5.393737 5.751960 5.148572 3.884031 4.597849 6 7 8 9 10 6 H 0.000000 7 H 2.555316 0.000000 8 H 4.189344 2.781968 0.000000 9 O 2.909661 4.517581 4.414073 0.000000 10 O 3.012972 3.858850 3.148434 2.263849 0.000000 11 C 4.277106 5.305675 4.212854 2.722644 1.452339 12 H 4.780525 5.631818 4.479081 3.728143 1.999613 13 H 4.943238 5.688685 4.132807 2.987281 2.076769 14 H 4.350789 5.848329 5.117249 2.506692 2.105216 15 H 3.603514 3.274439 3.122914 3.205817 3.843569 16 C 5.016400 4.571561 2.813526 3.680646 3.737099 17 O 5.500440 5.548886 4.134427 3.568120 4.315163 18 O 5.832978 5.173629 2.833237 4.502544 4.064507 19 C 5.082600 5.561549 4.861013 3.132654 4.580473 20 H 5.077366 5.293210 4.932338 3.709721 5.113594 21 H 4.283209 5.200225 4.762126 2.099596 3.846339 22 H 6.042591 6.657267 5.862562 3.828444 5.411531 11 12 13 14 15 11 C 0.000000 12 H 1.095924 0.000000 13 H 1.095487 1.815248 0.000000 14 H 1.094558 1.816429 1.804874 0.000000 15 H 4.875412 5.702342 4.732383 5.264248 0.000000 16 C 4.284941 5.050128 3.692348 4.905212 2.184448 17 O 4.602383 5.530007 3.922627 4.964921 2.619843 18 O 4.401712 4.985915 3.654018 5.183439 3.307666 19 C 4.974837 6.010800 4.521573 5.071659 2.428139 20 H 5.741096 6.742229 5.377236 5.884233 2.065958 21 H 4.236379 5.304031 3.967286 4.193190 2.474399 22 H 5.580134 6.638571 5.029961 5.561306 3.510759 16 17 18 19 20 16 C 0.000000 17 O 1.383447 0.000000 18 O 1.208140 2.189293 0.000000 19 C 2.478552 1.448186 3.531986 0.000000 20 H 2.789837 2.103843 3.929187 1.091386 0.000000 21 H 2.836527 2.093688 3.888583 1.099571 1.823805 22 H 3.291761 1.986958 4.172549 1.098926 1.803328 21 22 21 H 0.000000 22 H 1.803595 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1583232 0.7541830 0.6822912 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7081161452 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000122 -0.000093 0.000097 Rot= 1.000000 0.000001 0.000014 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198094733300 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=4.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.34D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.58D-06 Max=3.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.52D-07 Max=7.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.53D-07 Max=8.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.38D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.37D-08 NDo= 69 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 0.006399818 0.001414378 0.000019476 2 6 -0.000342675 -0.000651330 -0.002768780 3 6 0.000460335 -0.003546734 -0.002193975 4 6 -0.001670237 -0.001516951 0.000281707 5 6 0.004290155 0.001312274 -0.000990314 6 1 0.000844416 0.000244066 0.000293317 7 1 -0.000395614 0.000008797 -0.000284096 8 1 0.000314595 -0.000519930 -0.000168217 9 8 0.001284661 0.004618474 -0.002724769 10 8 0.003186848 -0.000578407 -0.000196482 11 6 -0.001928445 -0.000656331 0.000209241 12 1 -0.000226510 -0.000207622 0.000134412 13 1 -0.000270776 0.000137344 -0.000125761 14 1 -0.000221723 -0.000112253 0.000067843 15 1 -0.000382692 -0.000025021 0.000064377 16 6 -0.002049856 -0.000216973 0.001647672 17 8 -0.003279733 -0.000267096 0.002412774 18 8 -0.004483075 0.000537619 0.002024950 19 6 -0.001282652 -0.000010386 0.001846272 20 1 -0.000095421 0.000002170 0.000147002 21 1 -0.000079505 0.000052262 0.000213590 22 1 -0.000071913 -0.000018348 0.000089760 ------------------------------------------------------------------- Cartesian Forces: Max 0.006399818 RMS 0.001720476 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 = 0.000000016 at pt 69 Maximum DWI gradient std dev = 0.002052308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 5.98256 # 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 1.634296 0.945604 -1.307642 2 6 0 1.116226 2.070929 -0.790632 3 6 0 0.083046 1.886017 0.246835 4 6 0 -0.961254 1.145208 -0.156894 5 6 0 1.407637 -0.405601 -0.709525 6 1 0 2.334626 0.933679 -2.145343 7 1 0 1.371421 3.072942 -1.129692 8 1 0 0.282566 2.192699 1.274351 9 8 0 0.918090 -1.414545 -1.160991 10 8 0 1.959887 -0.357935 0.549434 11 6 0 2.086497 -1.598740 1.293449 12 1 0 2.882385 -1.365236 2.009789 13 1 0 1.133277 -1.800232 1.794313 14 1 0 2.361827 -2.422871 0.627863 15 1 0 -1.174347 1.015124 -1.223393 16 6 0 -1.723564 0.289124 0.762749 17 8 0 -2.325895 -0.836028 0.228261 18 8 0 -1.789968 0.383557 1.965346 19 6 0 -2.209511 -1.177415 -1.174317 20 1 0 -2.583475 -0.370571 -1.807095 21 1 0 -1.169778 -1.450539 -1.405607 22 1 0 -2.859278 -2.060947 -1.242822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342406 0.000000 3 C 2.388965 1.475802 0.000000 4 C 2.846216 2.361040 1.342519 0.000000 5 C 1.494949 2.494934 2.814370 2.884797 0.000000 6 H 1.091946 2.147807 3.420391 3.855062 2.171303 7 H 2.150893 1.088172 2.227898 3.178659 3.504014 8 H 3.170033 2.230241 1.090712 2.166285 3.457269 9 O 2.470781 3.510691 3.684153 3.330538 1.208903 10 O 2.292150 2.899469 2.940989 3.360268 1.375583 11 C 3.666585 4.330276 4.153643 4.349888 2.428237 12 H 4.231200 4.771677 4.638422 5.076456 3.238896 13 H 4.172860 4.654903 4.133535 4.107297 2.879145 14 H 3.952480 4.874206 4.889227 4.938613 2.601627 15 H 2.810766 2.559048 2.121570 1.095332 2.991515 16 C 3.999089 3.694892 2.465781 1.469605 3.529115 17 O 4.606118 4.619171 3.634951 2.436367 3.873496 18 O 4.770108 4.346102 2.952769 2.402245 4.242921 19 C 4.393158 4.664705 4.081679 2.826282 3.727665 20 H 4.446500 4.547736 4.052302 2.766288 4.139428 21 H 3.689706 4.243200 3.928452 2.888021 2.866966 22 H 5.407010 5.751652 5.143430 3.880871 4.607726 6 7 8 9 10 6 H 0.000000 7 H 2.556512 0.000000 8 H 4.182151 2.782060 0.000000 9 O 2.913706 4.510436 4.398522 0.000000 10 O 3.011731 3.864800 3.137618 2.264358 0.000000 11 C 4.277851 5.311079 4.198755 2.724587 1.452303 12 H 4.780186 5.642409 4.467531 3.730245 1.999574 13 H 4.943522 5.688089 4.115528 2.988123 2.076832 14 H 4.354060 5.854388 5.103407 2.510198 2.105152 15 H 3.628982 3.274802 3.122180 3.207098 3.853781 16 C 5.034020 4.572736 2.812453 3.685323 3.745931 17 O 5.521441 5.549255 4.131775 3.576051 4.324309 18 O 5.849160 5.177493 2.836524 4.510070 4.076276 19 C 5.103801 5.557931 4.854286 3.136606 4.585492 20 H 5.099333 5.287519 4.927460 3.710565 5.118156 21 H 4.302622 5.195739 4.750228 2.102457 3.848476 22 H 6.062917 6.653453 5.856693 3.833150 5.416343 11 12 13 14 15 11 C 0.000000 12 H 1.095950 0.000000 13 H 1.095487 1.815222 0.000000 14 H 1.094533 1.816395 1.804888 0.000000 15 H 4.878512 5.707597 4.728415 5.267968 0.000000 16 C 4.285118 5.050424 3.686607 4.905459 2.184829 17 O 4.602777 5.529927 3.917663 4.965128 2.619185 18 O 4.405443 4.989102 3.652882 5.186743 3.308463 19 C 4.972229 6.008428 4.513856 5.069136 2.425119 20 H 5.738502 6.740445 5.369201 5.881919 2.060704 21 H 4.232043 5.300210 3.958009 4.189590 2.472391 22 H 5.577364 6.635524 5.023211 5.557912 3.507362 16 17 18 19 20 16 C 0.000000 17 O 1.383635 0.000000 18 O 1.208125 2.189080 0.000000 19 C 2.477722 1.448211 3.531308 0.000000 20 H 2.789040 2.103728 3.928063 1.091446 0.000000 21 H 2.834586 2.093742 3.887399 1.099607 1.823750 22 H 3.291656 1.987212 4.172694 1.098872 1.803287 21 22 21 H 0.000000 22 H 1.803748 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1599495 0.7515571 0.6806712 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5621064222 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000146 -0.000105 0.000102 Rot= 1.000000 0.000001 0.000013 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.198787892182 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=4.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.11D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.55D-06 Max=3.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.46D-07 Max=7.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.52D-07 Max=8.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.36D-08 Max=2.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.33D-08 NDo= 69 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 0.005857840 0.001386049 0.000032620 2 6 -0.000303969 -0.000605536 -0.002475151 3 6 0.000421605 -0.003359482 -0.002001914 4 6 -0.001510904 -0.001482901 0.000226738 5 6 0.004097086 0.001259347 -0.000922470 6 1 0.000759566 0.000238582 0.000262655 7 1 -0.000365276 0.000005495 -0.000251744 8 1 0.000284100 -0.000490591 -0.000154030 9 8 0.001435739 0.004382438 -0.002638813 10 8 0.003267075 -0.000607935 -0.000261099 11 6 -0.001926273 -0.000662497 0.000165287 12 1 -0.000228769 -0.000209651 0.000131050 13 1 -0.000269720 0.000141114 -0.000132244 14 1 -0.000223574 -0.000113450 0.000064720 15 1 -0.000351018 -0.000027464 0.000058371 16 6 -0.001939231 -0.000195160 0.001498890 17 8 -0.003213137 -0.000226949 0.002321388 18 8 -0.004263343 0.000711059 0.001815111 19 6 -0.001278228 -0.000137016 0.001814216 20 1 -0.000099084 -0.000015340 0.000138219 21 1 -0.000079997 0.000040736 0.000209497 22 1 -0.000070489 -0.000030848 0.000098703 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857840 RMS 0.001633264 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 = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002051234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 6.15851 # 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 1.645993 0.948368 -1.307571 2 6 0 1.115581 2.069777 -0.795451 3 6 0 0.083889 1.879214 0.242860 4 6 0 -0.964266 1.142149 -0.156476 5 6 0 1.415989 -0.402998 -0.711376 6 1 0 2.352861 0.939477 -2.139566 7 1 0 1.362777 3.073458 -1.135655 8 1 0 0.289325 2.180975 1.271006 9 8 0 0.920426 -1.407910 -1.165057 10 8 0 1.965045 -0.358894 0.548971 11 6 0 2.082497 -1.600128 1.293738 12 1 0 2.876813 -1.370446 2.013088 13 1 0 1.126413 -1.796755 1.791064 14 1 0 2.356293 -2.425751 0.629408 15 1 0 -1.182693 1.014376 -1.222180 16 6 0 -1.727499 0.288744 0.765720 17 8 0 -2.330861 -0.836350 0.231818 18 8 0 -1.796463 0.384796 1.968033 19 6 0 -2.212164 -1.177828 -1.170572 20 1 0 -2.585974 -0.371166 -1.803776 21 1 0 -1.171747 -1.449667 -1.400464 22 1 0 -2.861013 -2.061877 -1.240266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342074 0.000000 3 C 2.389662 1.476073 0.000000 4 C 2.859375 2.365279 1.342149 0.000000 5 C 1.494839 2.492375 2.809546 2.891541 0.000000 6 H 1.091768 2.148275 3.421593 3.870020 2.172486 7 H 2.150761 1.088219 2.227572 3.178659 3.502655 8 H 3.163689 2.228297 1.091030 2.165261 3.446176 9 O 2.469576 3.502713 3.672494 3.327477 1.208825 10 O 2.292919 2.903016 2.939657 3.366252 1.375457 11 C 3.667721 4.332186 4.147843 4.348100 2.428545 12 H 4.233036 4.777548 4.636208 5.076814 3.239238 13 H 4.172194 4.651907 4.122686 4.098903 2.878995 14 H 3.954882 4.876409 4.883233 4.936967 2.602576 15 H 2.830745 2.564767 2.120971 1.095336 3.003834 16 C 4.014236 3.700329 2.466598 1.470126 3.541445 17 O 4.622803 4.623723 3.633927 2.435737 3.887967 18 O 4.785154 4.353849 2.957234 2.404095 4.256723 19 C 4.407364 4.664926 4.076169 2.822753 3.738277 20 H 4.460599 4.547135 4.047358 2.762908 4.148501 21 H 3.701197 4.240801 3.919003 2.882372 2.875192 22 H 5.420259 5.751671 5.138512 3.877890 4.617829 6 7 8 9 10 6 H 0.000000 7 H 2.557730 0.000000 8 H 4.175105 2.782237 0.000000 9 O 2.917493 4.503243 4.383240 0.000000 10 O 3.010715 3.870625 3.127348 2.264852 0.000000 11 C 4.279050 5.316235 4.184821 2.726358 1.452286 12 H 4.780670 5.652891 4.456274 3.732219 1.999549 13 H 4.943783 5.686873 4.097989 2.988692 2.076906 14 H 4.357979 5.860360 5.089787 2.513527 2.105099 15 H 3.653402 3.275167 3.121501 3.208402 3.864079 16 C 5.051087 4.573802 2.811304 3.690264 3.755169 17 O 5.542046 5.549733 4.129109 3.584524 4.333977 18 O 5.864890 5.180983 2.839476 4.517912 4.088490 19 C 5.124586 5.554714 4.847712 3.141033 4.590921 20 H 5.120804 5.282467 4.922912 3.711825 5.123217 21 H 4.321705 5.191589 4.738465 2.105789 3.850915 22 H 6.082873 6.650038 5.850890 3.838308 5.421471 11 12 13 14 15 11 C 0.000000 12 H 1.095973 0.000000 13 H 1.095487 1.815195 0.000000 14 H 1.094510 1.816364 1.804907 0.000000 15 H 4.881285 5.712611 4.723777 5.271364 0.000000 16 C 4.285174 5.050597 3.680415 4.905551 2.185201 17 O 4.603125 5.529743 3.912336 4.965248 2.618700 18 O 4.409187 4.992236 3.651532 5.190036 3.309161 19 C 4.969434 6.005870 4.505603 5.066364 2.422443 20 H 5.735815 6.738625 5.360690 5.879431 2.056011 21 H 4.227465 5.296173 3.948146 4.185712 2.470509 22 H 5.574287 6.632122 5.015857 5.554131 3.504342 16 17 18 19 20 16 C 0.000000 17 O 1.383811 0.000000 18 O 1.208113 2.188885 0.000000 19 C 2.476885 1.448238 3.530643 0.000000 20 H 2.788328 2.103598 3.927003 1.091506 0.000000 21 H 2.832541 2.093812 3.886167 1.099643 1.823695 22 H 3.291543 1.987463 4.172847 1.098820 1.803245 21 22 21 H 0.000000 22 H 1.803908 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1615894 0.7489351 0.6790042 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4145038773 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000168 -0.000117 0.000107 Rot= 1.000000 0.000001 0.000012 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.199443436001 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=4.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.52D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.40D-07 Max=6.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.52D-07 Max=8.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.35D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.29D-08 NDo= 69 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 0.005363731 0.001357851 0.000047826 2 6 -0.000272488 -0.000562053 -0.002197251 3 6 0.000381707 -0.003178321 -0.001814777 4 6 -0.001368503 -0.001441406 0.000177747 5 6 0.003911514 0.001203952 -0.000865801 6 1 0.000684037 0.000233590 0.000235698 7 1 -0.000337793 0.000002983 -0.000221280 8 1 0.000255507 -0.000462405 -0.000139858 9 8 0.001564846 0.004142201 -0.002546637 10 8 0.003326901 -0.000634766 -0.000325660 11 6 -0.001917749 -0.000662266 0.000116415 12 1 -0.000230294 -0.000210400 0.000126647 13 1 -0.000267316 0.000144383 -0.000138493 14 1 -0.000224627 -0.000113739 0.000060909 15 1 -0.000320638 -0.000029728 0.000052534 16 6 -0.001839922 -0.000168392 0.001358920 17 8 -0.003140645 -0.000186430 0.002230491 18 8 -0.004050007 0.000868847 0.001618907 19 6 -0.001267646 -0.000258290 0.001781434 20 1 -0.000102244 -0.000032407 0.000129465 21 1 -0.000079961 0.000029814 0.000205351 22 1 -0.000068410 -0.000043018 0.000107414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363731 RMS 0.001551871 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 = 0.000000013 at pt 69 Maximum DWI gradient std dev = 0.002058048 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 6.33446 # 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 1.657310 0.951228 -1.307462 2 6 0 1.114964 2.068651 -0.799948 3 6 0 0.084690 1.872422 0.239067 4 6 0 -0.967150 1.139018 -0.156137 5 6 0 1.424407 -0.400375 -0.713217 6 1 0 2.370219 0.945476 -2.134083 7 1 0 1.354330 3.073930 -1.141174 8 1 0 0.295734 2.169312 1.267825 9 8 0 0.923089 -1.401300 -1.169195 10 8 0 1.970574 -0.359947 0.548376 11 6 0 2.078301 -1.601588 1.293931 12 1 0 2.870918 -1.375953 2.016459 13 1 0 1.119215 -1.793013 1.787490 14 1 0 2.350437 -2.428799 0.630929 15 1 0 -1.190734 1.013531 -1.221042 16 6 0 -1.731447 0.288406 0.768559 17 8 0 -2.335982 -0.836624 0.235426 18 8 0 -1.802977 0.386351 1.970558 19 6 0 -2.214936 -1.178524 -1.166689 20 1 0 -2.588691 -0.372233 -1.800500 21 1 0 -1.173815 -1.449023 -1.395142 22 1 0 -2.862782 -2.063170 -1.237343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341769 0.000000 3 C 2.390290 1.476321 0.000000 4 C 2.872038 2.369369 1.341802 0.000000 5 C 1.494724 2.489853 2.804870 2.898209 0.000000 6 H 1.091593 2.148744 3.422676 3.884296 2.173645 7 H 2.150654 1.088263 2.227257 3.178593 3.501264 8 H 3.157486 2.226422 1.091341 2.164266 3.435364 9 O 2.468317 3.494813 3.661062 3.324531 1.208755 10 O 2.293785 2.906568 2.938657 3.372456 1.375336 11 C 3.668971 4.333936 4.141977 4.346078 2.428813 12 H 4.235217 4.783390 4.634018 5.077008 3.239641 13 H 4.171227 4.648366 4.111359 4.089916 2.878562 14 H 3.957571 4.878612 4.877260 4.935096 2.603606 15 H 2.850036 2.570377 2.120453 1.095336 3.015954 16 C 4.029004 3.705610 2.467351 1.470630 3.553801 17 O 4.639320 4.628352 3.632987 2.435197 3.902661 18 O 4.799800 4.361218 2.961377 2.405815 4.270550 19 C 4.421532 4.665498 4.070958 2.819430 3.749130 20 H 4.474724 4.547095 4.042929 2.759929 4.157876 21 H 3.712703 4.238726 3.909792 2.876770 2.883651 22 H 5.433483 5.752019 5.133835 3.875105 4.628130 6 7 8 9 10 6 H 0.000000 7 H 2.558947 0.000000 8 H 4.168241 2.782487 0.000000 9 O 2.921054 4.496047 4.368285 0.000000 10 O 3.009889 3.876319 3.117667 2.265324 0.000000 11 C 4.280658 5.321122 4.171081 2.727933 1.452284 12 H 4.781917 5.663227 4.445327 3.734042 1.999538 13 H 4.943993 5.685023 4.080220 2.988961 2.076992 14 H 4.362501 5.866225 5.076422 2.516649 2.105055 15 H 3.676773 3.275511 3.120878 3.209726 3.874423 16 C 5.067616 4.574740 2.810078 3.695478 3.764811 17 O 5.562263 5.550302 4.126430 3.593516 4.344143 18 O 5.880158 5.184066 2.842072 4.526055 4.101128 19 C 5.144985 5.551907 4.841315 3.145923 4.596739 20 H 5.141830 5.278083 4.918737 3.713505 5.128768 21 H 4.340488 5.187786 4.726872 2.109581 3.853639 22 H 6.102490 6.647035 5.845169 3.843895 5.426886 11 12 13 14 15 11 C 0.000000 12 H 1.095992 0.000000 13 H 1.095486 1.815166 0.000000 14 H 1.094489 1.816336 1.804928 0.000000 15 H 4.883700 5.717347 4.718455 5.274403 0.000000 16 C 4.285123 5.050654 3.673799 4.905499 2.185564 17 O 4.603422 5.529444 3.906657 4.965276 2.618389 18 O 4.412941 4.995309 3.649979 5.193315 3.309760 19 C 4.966439 6.003109 4.496814 5.063324 2.420134 20 H 5.733030 6.736761 5.351715 5.876759 2.051925 21 H 4.222635 5.291901 3.937697 4.181540 2.468759 22 H 5.570880 6.628333 5.007883 5.549935 3.501728 16 17 18 19 20 16 C 0.000000 17 O 1.383974 0.000000 18 O 1.208102 2.188708 0.000000 19 C 2.476051 1.448266 3.529994 0.000000 20 H 2.787718 2.103453 3.926025 1.091565 0.000000 21 H 2.830409 2.093900 3.884891 1.099679 1.823641 22 H 3.291424 1.987708 4.173004 1.098770 1.803203 21 22 21 H 0.000000 22 H 1.804075 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1632401 0.7463219 0.6772922 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2654551099 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000190 -0.000129 0.000111 Rot= 1.000000 0.000002 0.000011 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.200064205811 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=4.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.22D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.34D-07 Max=6.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.51D-07 Max=8.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.33D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.26D-08 NDo= 69 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 0.004913925 0.001329325 0.000064895 2 6 -0.000246111 -0.000520990 -0.001935345 3 6 0.000341121 -0.003003401 -0.001635138 4 6 -0.001241647 -0.001394430 0.000133826 5 6 0.003733158 0.001147082 -0.000818486 6 1 0.000616868 0.000228936 0.000212168 7 1 -0.000312624 0.000001135 -0.000192617 8 1 0.000228712 -0.000435315 -0.000125964 9 8 0.001672880 0.003901506 -0.002450777 10 8 0.003367274 -0.000659121 -0.000388538 11 6 -0.001902470 -0.000656526 0.000064007 12 1 -0.000231027 -0.000209962 0.000121346 13 1 -0.000263585 0.000147080 -0.000144380 14 1 -0.000224836 -0.000113194 0.000056518 15 1 -0.000291790 -0.000031831 0.000046851 16 6 -0.001750396 -0.000138199 0.001228086 17 8 -0.003063521 -0.000146274 0.002140989 18 8 -0.003844820 0.001010963 0.001436362 19 6 -0.001251139 -0.000372886 0.001748362 20 1 -0.000104886 -0.000048830 0.000120885 21 1 -0.000079404 0.000019645 0.000201191 22 1 -0.000065682 -0.000054711 0.000115757 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913925 RMS 0.001476037 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.002073676 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 6.51041 # 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 1.668250 0.954181 -1.307305 2 6 0 1.114372 2.067553 -0.804105 3 6 0 0.085438 1.865657 0.235474 4 6 0 -0.969912 1.135831 -0.155876 5 6 0 1.432880 -0.397743 -0.715059 6 1 0 2.386743 0.951682 -2.128866 7 1 0 1.346085 3.074367 -1.146221 8 1 0 0.301773 2.157740 1.264829 9 8 0 0.926067 -1.394745 -1.173390 10 8 0 1.976459 -0.361095 0.547640 11 6 0 2.073920 -1.603110 1.294010 12 1 0 2.864711 -1.381733 2.019873 13 1 0 1.111711 -1.789012 1.783581 14 1 0 2.344272 -2.431997 0.632404 15 1 0 -1.198442 1.012586 -1.219987 16 6 0 -1.735413 0.288122 0.771258 17 8 0 -2.341244 -0.836844 0.239076 18 8 0 -1.809497 0.388224 1.972916 19 6 0 -2.217815 -1.179515 -1.162672 20 1 0 -2.591622 -0.373798 -1.797280 21 1 0 -1.175970 -1.448615 -1.389644 22 1 0 -2.864563 -2.064849 -1.234037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.390868 1.476547 0.000000 4 C 2.884213 2.373298 1.341478 0.000000 5 C 1.494607 2.487380 2.800373 2.904813 0.000000 6 H 1.091422 2.149207 3.423662 3.897914 2.174776 7 H 2.150565 1.088305 2.226947 3.178450 3.499854 8 H 3.151458 2.224621 1.091643 2.163303 3.424887 9 O 2.467027 3.487024 3.649901 3.321729 1.208694 10 O 2.294725 2.910110 2.937998 3.378879 1.375220 11 C 3.670306 4.335503 4.136050 4.343833 2.429033 12 H 4.237703 4.789166 4.631844 5.077040 3.240097 13 H 4.169943 4.644268 4.099570 4.080362 2.877844 14 H 3.960515 4.880796 4.871316 4.933011 2.604704 15 H 2.868616 2.575853 2.120011 1.095331 3.027842 16 C 4.043387 3.710717 2.468032 1.471116 3.566179 17 O 4.655653 4.633036 3.632122 2.434745 3.917549 18 O 4.814030 4.368181 2.965180 2.407400 4.284386 19 C 4.435659 4.666421 4.066062 2.816332 3.760199 20 H 4.488887 4.547635 4.039047 2.757378 4.167540 21 H 3.724217 4.236975 3.900841 2.871238 2.892316 22 H 5.446678 5.752696 5.129410 3.872530 4.638598 6 7 8 9 10 6 H 0.000000 7 H 2.560147 0.000000 8 H 4.161592 2.782797 0.000000 9 O 2.924420 4.488888 4.353711 0.000000 10 O 3.009220 3.881873 3.108611 2.265767 0.000000 11 C 4.282628 5.325717 4.157566 2.729293 1.452298 12 H 4.783860 5.673377 4.434705 3.735697 1.999541 13 H 4.944124 5.682528 4.062260 2.988911 2.077086 14 H 4.367574 5.871961 5.063344 2.519541 2.105020 15 H 3.699097 3.275820 3.120310 3.211067 3.884778 16 C 5.083621 4.575535 2.808774 3.700969 3.774848 17 O 5.582100 5.550947 4.123741 3.603003 4.354779 18 O 5.894959 5.186721 2.844299 4.534482 4.114165 19 C 5.165025 5.549519 4.835116 3.151258 4.602924 20 H 5.162458 5.274396 4.914970 3.715603 5.134800 21 H 4.358991 5.184340 4.715479 2.113818 3.856627 22 H 6.121797 6.644457 5.839544 3.849882 5.432554 11 12 13 14 15 11 C 0.000000 12 H 1.096009 0.000000 13 H 1.095485 1.815136 0.000000 14 H 1.094470 1.816310 1.804951 0.000000 15 H 4.885734 5.721771 4.712449 5.277056 0.000000 16 C 4.284980 5.050603 3.666797 4.905319 2.185920 17 O 4.603664 5.529024 3.900643 4.965207 2.618253 18 O 4.416703 4.998317 3.648241 5.196578 3.310264 19 C 4.963235 6.000129 4.487497 5.060004 2.418204 20 H 5.730145 6.734846 5.342291 5.873891 2.048482 21 H 4.217541 5.287379 3.926667 4.177059 2.467143 22 H 5.567121 6.624134 4.999286 5.545301 3.499537 16 17 18 19 20 16 C 0.000000 17 O 1.384123 0.000000 18 O 1.208094 2.188549 0.000000 19 C 2.475227 1.448294 3.529368 0.000000 20 H 2.787224 2.103294 3.925146 1.091622 0.000000 21 H 2.828202 2.094004 3.883573 1.099714 1.823587 22 H 3.291300 1.987944 4.173162 1.098723 1.803162 21 22 21 H 0.000000 22 H 1.804246 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1648988 0.7437219 0.6755373 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1151278137 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000209 -0.000141 0.000116 Rot= 1.000000 0.000002 0.000010 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.200652855959 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.47D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.29D-07 Max=6.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.51D-07 Max=8.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.32D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=2.22D-08 NDo= 69 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 0.004504965 0.001300124 0.000083518 2 6 -0.000223128 -0.000482372 -0.001689660 3 6 0.000300344 -0.002834886 -0.001464961 4 6 -0.001128887 -0.001343783 0.000094265 5 6 0.003561697 0.001089639 -0.000778818 6 1 0.000557171 0.000224477 0.000191762 7 1 -0.000289339 -0.000000156 -0.000165698 8 1 0.000203629 -0.000409274 -0.000112554 9 8 0.001760950 0.003663635 -0.002353514 10 8 0.003389155 -0.000681198 -0.000448293 11 6 -0.001880146 -0.000646196 0.000009384 12 1 -0.000230918 -0.000208441 0.000115291 13 1 -0.000258566 0.000149136 -0.000149782 14 1 -0.000224167 -0.000111899 0.000051658 15 1 -0.000264625 -0.000033811 0.000041329 16 6 -0.001669339 -0.000105906 0.001106481 17 8 -0.002982883 -0.000107154 0.002053616 18 8 -0.003649152 0.001137691 0.001267376 19 6 -0.001229073 -0.000479735 0.001715336 20 1 -0.000107001 -0.000064437 0.000112603 21 1 -0.000078349 0.000010340 0.000197047 22 1 -0.000062339 -0.000065795 0.000123619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504965 RMS 0.001405470 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 = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.002099061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 6.68637 # 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 1.678819 0.957221 -1.307094 2 6 0 1.113803 2.066486 -0.807905 3 6 0 0.086126 1.858937 0.232094 4 6 0 -0.972558 1.132603 -0.155693 5 6 0 1.441390 -0.395113 -0.716911 6 1 0 2.402479 0.958092 -2.123890 7 1 0 1.338050 3.074777 -1.150774 8 1 0 0.307423 2.146288 1.262036 9 8 0 0.929348 -1.388272 -1.177628 10 8 0 1.982679 -0.362340 0.546757 11 6 0 2.069372 -1.604685 1.293957 12 1 0 2.858211 -1.387762 2.023300 13 1 0 1.103937 -1.784759 1.779335 14 1 0 2.337817 -2.435329 0.633807 15 1 0 -1.205795 1.011537 -1.219022 16 6 0 -1.739401 0.287903 0.773813 17 8 0 -2.346635 -0.837005 0.242762 18 8 0 -1.816015 0.390416 1.975103 19 6 0 -2.220786 -1.180809 -1.158521 20 1 0 -2.594765 -0.375883 -1.794126 21 1 0 -1.178198 -1.448442 -1.383974 22 1 0 -2.866333 -2.066930 -1.230335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341231 0.000000 3 C 2.391413 1.476751 0.000000 4 C 2.895908 2.377061 1.341176 0.000000 5 C 1.494488 2.484967 2.796084 2.911362 0.000000 6 H 1.091256 2.149660 3.424568 3.910899 2.175877 7 H 2.150489 1.088346 2.226635 3.178228 3.498435 8 H 3.145637 2.222897 1.091935 2.162375 3.414796 9 O 2.465727 3.479378 3.639052 3.319098 1.208641 10 O 2.295721 2.913632 2.937685 3.385516 1.375110 11 C 3.671697 4.336869 4.130071 4.341379 2.429201 12 H 4.240452 4.794842 4.629678 5.076913 3.240600 13 H 4.168331 4.639611 4.087347 4.070278 2.876845 14 H 3.963682 4.882938 4.865409 4.930724 2.605860 15 H 2.886469 2.581176 2.119642 1.095319 3.039468 16 C 4.057386 3.715638 2.468635 1.471580 3.578575 17 O 4.671786 4.637758 3.631328 2.434381 3.932605 18 O 4.827830 4.374720 2.968632 2.408849 4.298219 19 C 4.449737 4.667691 4.061491 2.813470 3.771455 20 H 4.503097 4.548767 4.035736 2.755277 4.177477 21 H 3.735730 4.235546 3.892165 2.865791 2.901158 22 H 5.459834 5.753699 5.125246 3.870174 4.649200 6 7 8 9 10 6 H 0.000000 7 H 2.561312 0.000000 8 H 4.155185 2.783152 0.000000 9 O 2.927619 4.481804 4.339570 0.000000 10 O 3.008675 3.887278 3.100213 2.266175 0.000000 11 C 4.284911 5.330000 4.144307 2.730425 1.452324 12 H 4.786429 5.683299 4.424427 3.737172 1.999556 13 H 4.944148 5.679387 4.044152 2.988530 2.077188 14 H 4.373143 5.877545 5.050583 2.522184 2.104991 15 H 3.720387 3.276089 3.119797 3.212418 3.895109 16 C 5.099118 4.576178 2.807391 3.706737 3.785267 17 O 5.601562 5.551656 4.121041 3.612958 4.365854 18 O 5.909288 5.188933 2.846145 4.543177 4.127577 19 C 5.184729 5.547556 4.829131 3.157015 4.609445 20 H 5.182729 5.271431 4.911636 3.718114 5.141295 21 H 4.377229 5.181255 4.704309 2.118478 3.859856 22 H 6.140813 6.642312 5.834025 3.856235 5.438438 11 12 13 14 15 11 C 0.000000 12 H 1.096021 0.000000 13 H 1.095483 1.815104 0.000000 14 H 1.094454 1.816286 1.804975 0.000000 15 H 4.887371 5.725856 4.705770 5.279303 0.000000 16 C 4.284762 5.050455 3.659449 4.905027 2.186269 17 O 4.603853 5.528478 3.894321 4.965042 2.618289 18 O 4.420477 5.001262 3.646344 5.199829 3.310679 19 C 4.959816 5.996917 4.477670 5.056394 2.416660 20 H 5.727162 6.732873 5.332443 5.870821 2.045707 21 H 4.212177 5.282593 3.915070 4.172259 2.465658 22 H 5.562994 6.619502 4.990068 5.540209 3.497781 16 17 18 19 20 16 C 0.000000 17 O 1.384256 0.000000 18 O 1.208088 2.188407 0.000000 19 C 2.474421 1.448321 3.528766 0.000000 20 H 2.786857 2.103121 3.924380 1.091677 0.000000 21 H 2.825931 2.094128 3.882217 1.099748 1.823532 22 H 3.291173 1.988169 4.173314 1.098680 1.803122 21 22 21 H 0.000000 22 H 1.804420 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1665635 0.7411391 0.6737423 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9637032157 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000228 -0.000152 0.000121 Rot= 1.000000 0.000002 0.000010 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.201211848994 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.45D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.24D-07 Max=6.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.51D-07 Max=8.37D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.31D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=2.21D-08 NDo= 69 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 0.004133554 0.001270015 0.000103334 2 6 -0.000202248 -0.000446156 -0.001460353 3 6 0.000259867 -0.002672938 -0.001305629 4 6 -0.001028727 -0.001291065 0.000058519 5 6 0.003396815 0.001032399 -0.000745266 6 1 0.000504134 0.000220092 0.000174170 7 1 -0.000267615 -0.000000977 -0.000140490 8 1 0.000180184 -0.000384241 -0.000099789 9 8 0.001830327 0.003431380 -0.002256812 10 8 0.003393509 -0.000701167 -0.000503715 11 6 -0.001850620 -0.000632204 -0.000046234 12 1 -0.000229923 -0.000205942 0.000108619 13 1 -0.000252324 0.000150490 -0.000154588 14 1 -0.000222599 -0.000109945 0.000046430 15 1 -0.000239212 -0.000035715 0.000035983 16 6 -0.001595616 -0.000072632 0.000994079 17 8 -0.002899701 -0.000069662 0.001968931 18 8 -0.003464010 0.001249570 0.001111656 19 6 -0.001201938 -0.000578029 0.001682588 20 1 -0.000108587 -0.000079090 0.000104720 21 1 -0.000076834 0.000001970 0.000192938 22 1 -0.000058434 -0.000076153 0.000130909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133554 RMS 0.001339846 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 = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.002134836 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 6.86232 # 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 1.689024 0.960345 -1.306819 2 6 0 1.113259 2.065450 -0.811335 3 6 0 0.086746 1.852276 0.228934 4 6 0 -0.975097 1.129347 -0.155589 5 6 0 1.449923 -0.392495 -0.718780 6 1 0 2.417471 0.964702 -2.119123 7 1 0 1.330237 3.075168 -1.154811 8 1 0 0.312666 2.134989 1.259455 9 8 0 0.932915 -1.381904 -1.181900 10 8 0 1.989212 -0.363682 0.545725 11 6 0 2.064675 -1.606302 1.293758 12 1 0 2.851441 -1.394014 2.026709 13 1 0 1.095933 -1.780266 1.774750 14 1 0 2.331095 -2.438776 0.635116 15 1 0 -1.212776 1.010380 -1.218152 16 6 0 -1.743412 0.287758 0.776222 17 8 0 -2.352142 -0.837105 0.246478 18 8 0 -1.822522 0.392922 1.977117 19 6 0 -2.223834 -1.182411 -1.154241 20 1 0 -2.598113 -0.378503 -1.791048 21 1 0 -1.180484 -1.448504 -1.378137 22 1 0 -2.868069 -2.069424 -1.226231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340995 0.000000 3 C 2.391940 1.476934 0.000000 4 C 2.907135 2.380656 1.340893 0.000000 5 C 1.494368 2.482621 2.792027 2.917860 0.000000 6 H 1.091097 2.150099 3.425411 3.923275 2.176947 7 H 2.150422 1.088387 2.226317 3.177929 3.497019 8 H 3.140050 2.221252 1.092218 2.161481 3.405136 9 O 2.464434 3.471901 3.628551 3.316655 1.208598 10 O 2.296754 2.917121 2.937722 3.392360 1.375004 11 C 3.673117 4.338015 4.124054 4.338732 2.429312 12 H 4.243421 4.800382 4.627519 5.076629 3.241142 13 H 4.166386 4.634401 4.074724 4.059707 2.875571 14 H 3.967038 4.885018 4.859549 4.928247 2.607060 15 H 2.903586 2.586332 2.119341 1.095301 3.050803 16 C 4.071001 3.720363 2.469153 1.472023 3.590984 17 O 4.687705 4.642500 3.630599 2.434100 3.947797 18 O 4.841193 4.380825 2.971726 2.410163 4.312034 19 C 4.463759 4.669302 4.057250 2.810849 3.782867 20 H 4.517359 4.550498 4.033010 2.753637 4.187666 21 H 3.747228 4.234430 3.883774 2.860440 2.910146 22 H 5.472941 5.755024 5.121344 3.868042 4.659898 6 7 8 9 10 6 H 0.000000 7 H 2.562429 0.000000 8 H 4.149044 2.783536 0.000000 9 O 2.930675 4.474829 4.325906 0.000000 10 O 3.008227 3.892527 3.092504 2.266546 0.000000 11 C 4.287457 5.333953 4.131341 2.731322 1.452361 12 H 4.789551 5.692954 4.414512 3.738457 1.999583 13 H 4.944043 5.675604 4.025949 2.987817 2.077296 14 H 4.379151 5.882953 5.038173 2.524566 2.104968 15 H 3.740659 3.276321 3.119336 3.213771 3.905386 16 C 5.114120 4.576665 2.805929 3.712780 3.796049 17 O 5.620657 5.552424 4.118333 3.623351 4.377332 18 O 5.923145 5.190694 2.847606 4.552123 4.141334 19 C 5.204114 5.546026 4.823371 3.163167 4.616272 20 H 5.202683 5.269211 4.908752 3.721025 5.148231 21 H 4.395214 5.178533 4.693380 2.123534 3.863296 22 H 6.159554 6.640610 5.828619 3.862916 5.444498 11 12 13 14 15 11 C 0.000000 12 H 1.096031 0.000000 13 H 1.095481 1.815070 0.000000 14 H 1.094441 1.816265 1.805000 0.000000 15 H 4.888599 5.729580 4.698437 5.281127 0.000000 16 C 4.284488 5.050222 3.651803 4.904641 2.186615 17 O 4.603991 5.527807 3.887724 4.964786 2.618491 18 O 4.424272 5.004151 3.644322 5.203077 3.311010 19 C 4.956177 5.993466 4.467357 5.052488 2.415503 20 H 5.724082 6.730837 5.322202 5.867545 2.043616 21 H 4.206540 5.277534 3.902927 4.167135 2.464294 22 H 5.558488 6.614422 4.980242 5.534649 3.496462 16 17 18 19 20 16 C 0.000000 17 O 1.384376 0.000000 18 O 1.208084 2.188281 0.000000 19 C 2.473638 1.448349 3.528190 0.000000 20 H 2.786627 2.102934 3.923736 1.091730 0.000000 21 H 2.823606 2.094270 3.880823 1.099779 1.823477 22 H 3.291044 1.988382 4.173458 1.098641 1.803083 21 22 21 H 0.000000 22 H 1.804594 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1682320 0.7385768 0.6719100 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8113676861 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000244 -0.000163 0.000126 Rot= 1.000000 0.000002 0.000009 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.201743451088 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=9.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.43D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.19D-07 Max=5.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.50D-07 Max=8.49D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.30D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.20D-08 NDo= 69 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 0.003796563 0.001238878 0.000123973 2 6 -0.000182565 -0.000412263 -0.001247477 3 6 0.000220164 -0.002517686 -0.001157989 4 6 -0.000939677 -0.001237656 0.000026191 5 6 0.003238220 0.000975998 -0.000716498 6 1 0.000457021 0.000215684 0.000159088 7 1 -0.000247222 -0.000001403 -0.000116978 8 1 0.000158317 -0.000360188 -0.000087781 9 8 0.001882403 0.003207021 -0.002162293 10 8 0.003381313 -0.000719148 -0.000553840 11 6 -0.001813868 -0.000615457 -0.000101751 12 1 -0.000228008 -0.000202578 0.000101462 13 1 -0.000244941 0.000151085 -0.000158698 14 1 -0.000220125 -0.000107424 0.000040930 15 1 -0.000215566 -0.000037590 0.000030836 16 6 -0.001528233 -0.000039299 0.000890722 17 8 -0.002814798 -0.000034289 0.001887330 18 8 -0.003290072 0.001347349 0.000968755 19 6 -0.001170322 -0.000667229 0.001650271 20 1 -0.000109652 -0.000092683 0.000097312 21 1 -0.000074908 -0.000005435 0.000188877 22 1 -0.000054043 -0.000085687 0.000137557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796563 RMS 0.001278810 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 = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.002181192 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 7.03827 # 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 1.698875 0.963543 -1.306473 2 6 0 1.112742 2.064448 -0.814388 3 6 0 0.087289 1.845692 0.225999 4 6 0 -0.977533 1.126072 -0.155563 5 6 0 1.458462 -0.389901 -0.720670 6 1 0 2.431763 0.971504 -2.114538 7 1 0 1.322664 3.075548 -1.158317 8 1 0 0.317488 2.123874 1.257095 9 8 0 0.936750 -1.375661 -1.186197 10 8 0 1.996032 -0.365124 0.544545 11 6 0 2.059854 -1.607955 1.293400 12 1 0 2.844429 -1.400460 2.030072 13 1 0 1.087746 -1.775552 1.769834 14 1 0 2.324135 -2.442319 0.636309 15 1 0 -1.219374 1.009108 -1.217384 16 6 0 -1.747450 0.287695 0.778482 17 8 0 -2.357752 -0.837140 0.250219 18 8 0 -1.829014 0.395739 1.978955 19 6 0 -2.226944 -1.184321 -1.149833 20 1 0 -2.601657 -0.381667 -1.788051 21 1 0 -1.182812 -1.448792 -1.372137 22 1 0 -2.869745 -2.072338 -1.221719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340780 0.000000 3 C 2.392460 1.477096 0.000000 4 C 2.917905 2.384083 1.340630 0.000000 5 C 1.494247 2.480350 2.788220 2.924311 0.000000 6 H 1.090944 2.150519 3.426205 3.935070 2.177982 7 H 2.150360 1.088428 2.225989 3.177558 3.495612 8 H 3.134722 2.219685 1.092491 2.160623 3.395945 9 O 2.463164 3.464616 3.618424 3.314416 1.208562 10 O 2.297809 2.920568 2.938108 3.399398 1.374905 11 C 3.674541 4.338932 4.118013 4.335910 2.429363 12 H 4.246568 4.805754 4.625365 5.076195 3.241715 13 H 4.164108 4.628654 4.061743 4.048699 2.874034 14 H 3.970548 4.887018 4.853748 4.925596 2.608295 15 H 2.919964 2.591316 2.119102 1.095277 3.061823 16 C 4.084234 3.724888 2.469587 1.472443 3.603397 17 O 4.703400 4.647250 3.629931 2.433899 3.963097 18 O 4.854116 4.386490 2.974464 2.411343 4.325819 19 C 4.477713 4.671246 4.053340 2.808473 3.794405 20 H 4.531675 4.552830 4.030875 2.752467 4.198087 21 H 3.758695 4.233617 3.875670 2.855191 2.919244 22 H 5.485987 5.756660 5.117705 3.866133 4.670656 6 7 8 9 10 6 H 0.000000 7 H 2.563486 0.000000 8 H 4.143190 2.783932 0.000000 9 O 2.933610 4.467993 4.312761 0.000000 10 O 3.007850 3.897612 3.085506 2.266877 0.000000 11 C 4.290218 5.337561 4.118701 2.731982 1.452407 12 H 4.793151 5.702301 4.404980 3.739551 1.999622 13 H 4.943789 5.671193 4.007708 2.986776 2.077408 14 H 4.385537 5.888164 5.026144 2.526683 2.104949 15 H 3.759934 3.276525 3.118926 3.215115 3.915577 16 C 5.128643 4.576998 2.804388 3.719092 3.807171 17 O 5.639390 5.553248 4.115619 3.634148 4.389175 18 O 5.936533 5.192006 2.848685 4.561304 4.155409 19 C 5.223198 5.544932 4.817842 3.169683 4.623368 20 H 5.222354 5.267750 4.906329 3.724322 5.155581 21 H 4.412952 5.176174 4.682703 2.128958 3.866917 22 H 6.178033 6.639356 5.823330 3.869887 5.450693 11 12 13 14 15 11 C 0.000000 12 H 1.096037 0.000000 13 H 1.095478 1.815035 0.000000 14 H 1.094430 1.816247 1.805025 0.000000 15 H 4.889416 5.732929 4.690481 5.282517 0.000000 16 C 4.284178 5.049920 3.643913 4.904181 2.186957 17 O 4.604087 5.527014 3.880890 4.964446 2.618854 18 O 4.428099 5.006996 3.642214 5.206334 3.311264 19 C 4.952322 5.989769 4.456589 5.048285 2.414724 20 H 5.720909 6.728733 5.311606 5.864063 2.042210 21 H 4.200631 5.272194 3.890268 4.161685 2.463038 22 H 5.553596 6.608884 4.969830 5.528612 3.495576 16 17 18 19 20 16 C 0.000000 17 O 1.384480 0.000000 18 O 1.208082 2.188169 0.000000 19 C 2.472882 1.448375 3.527641 0.000000 20 H 2.786540 2.102733 3.923222 1.091781 0.000000 21 H 2.821235 2.094431 3.879393 1.099808 1.823421 22 H 3.290913 1.988581 4.173589 1.098606 1.803045 21 22 21 H 0.000000 22 H 1.804766 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1699026 0.7360379 0.6700434 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6583040064 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000258 -0.000174 0.000131 Rot= 1.000000 0.000002 0.000008 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.202249729583 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=9.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.15D-07 Max=5.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.50D-07 Max=8.60D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.29D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.19D-08 NDo= 69 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 0.003491043 0.001206693 0.000145087 2 6 -0.000163502 -0.000380590 -0.001050966 3 6 0.000181680 -0.002369207 -0.001022425 4 6 -0.000860291 -0.001184698 -0.000003005 5 6 0.003085654 0.000920945 -0.000691383 6 1 0.000415168 0.000211182 0.000146224 7 1 -0.000228002 -0.000001501 -0.000095155 8 1 0.000137976 -0.000337092 -0.000076604 9 8 0.001918646 0.002992331 -0.002071229 10 8 0.003353571 -0.000735218 -0.000597970 11 6 -0.001770006 -0.000596819 -0.000156226 12 1 -0.000225154 -0.000198464 0.000093943 13 1 -0.000236519 0.000150879 -0.000162032 14 1 -0.000216755 -0.000104433 0.000035244 15 1 -0.000193653 -0.000039479 0.000025914 16 6 -0.001466312 -0.000006655 0.000796136 17 8 -0.002728859 -0.000001403 0.001809059 18 8 -0.003127716 0.001431931 0.000838099 19 6 -0.001134876 -0.000747055 0.001618469 20 1 -0.000110207 -0.000105143 0.000090432 21 1 -0.000072631 -0.000011881 0.000184868 22 1 -0.000049256 -0.000094323 0.000143520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491043 RMS 0.001221985 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 = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.002237664 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17595 NET REACTION COORDINATE UP TO THIS POINT = 7.21423 # 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 1.708381 0.966810 -1.306050 2 6 0 1.112256 2.063481 -0.817059 3 6 0 0.087750 1.839197 0.223287 4 6 0 -0.979874 1.122789 -0.155615 5 6 0 1.466992 -0.387336 -0.722587 6 1 0 2.445400 0.978486 -2.110106 7 1 0 1.315345 3.075921 -1.161281 8 1 0 0.321880 2.112972 1.254958 9 8 0 0.940833 -1.369556 -1.190513 10 8 0 2.003108 -0.366664 0.543218 11 6 0 2.054932 -1.609634 1.292872 12 1 0 2.837208 -1.407071 2.033357 13 1 0 1.079424 -1.770638 1.764597 14 1 0 2.316969 -2.445938 0.637364 15 1 0 -1.225581 1.007714 -1.216722 16 6 0 -1.751515 0.287719 0.780595 17 8 0 -2.363451 -0.837111 0.253979 18 8 0 -1.835490 0.398858 1.980620 19 6 0 -2.230101 -1.186537 -1.145300 20 1 0 -2.605388 -0.385377 -1.785136 21 1 0 -1.185165 -1.449298 -1.365980 22 1 0 -2.871340 -2.075674 -1.216802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340584 0.000000 3 C 2.392985 1.477239 0.000000 4 C 2.928233 2.387345 1.340384 0.000000 5 C 1.494125 2.478158 2.784679 2.930714 0.000000 6 H 1.090797 2.150920 3.426961 3.946310 2.178982 7 H 2.150299 1.088471 2.225647 3.177125 3.494224 8 H 3.129670 2.218197 1.092754 2.159801 3.387256 9 O 2.461928 3.457542 3.608695 3.312388 1.208534 10 O 2.298872 2.923966 2.938839 3.406614 1.374812 11 C 3.675944 4.339611 4.111965 4.332932 2.429355 12 H 4.249848 4.810932 4.623216 5.075619 3.242311 13 H 4.161501 4.622391 4.048452 4.037306 2.872250 14 H 3.974178 4.888920 4.848016 4.922784 2.609554 15 H 2.935607 2.596124 2.118923 1.095246 3.072504 16 C 4.097089 3.729211 2.469934 1.472841 3.615805 17 O 4.718860 4.651999 3.629319 2.433775 3.978476 18 O 4.866600 4.391718 2.976852 2.412396 4.339564 19 C 4.491590 4.673511 4.049757 2.806337 3.806035 20 H 4.546046 4.555761 4.029329 2.751763 4.208717 21 H 3.770116 4.233092 3.867853 2.850045 2.928422 22 H 5.498957 5.758597 5.114323 3.864444 4.681438 6 7 8 9 10 6 H 0.000000 7 H 2.564474 0.000000 8 H 4.137638 2.784323 0.000000 9 O 2.936440 4.461321 4.300167 0.000000 10 O 3.007521 3.902529 3.079237 2.267166 0.000000 11 C 4.293145 5.340813 4.106422 2.732409 1.452461 12 H 4.797154 5.711305 4.395849 3.740453 1.999671 13 H 4.943369 5.666177 3.989490 2.985423 2.077523 14 H 4.392240 5.893158 5.014525 2.528534 2.104935 15 H 3.778239 3.276715 3.118562 3.216434 3.925651 16 C 5.142705 4.577181 2.802772 3.725664 3.818607 17 O 5.657768 5.554127 4.112900 3.645319 4.401342 18 O 5.949456 5.192877 2.849389 4.570705 4.169770 19 C 5.241992 5.544276 4.812546 3.176533 4.630695 20 H 5.241773 5.267061 4.904367 3.727985 5.163315 21 H 4.430447 5.174172 4.672286 2.134716 3.870687 22 H 6.196258 6.638551 5.818162 3.877107 5.456980 11 12 13 14 15 11 C 0.000000 12 H 1.096041 0.000000 13 H 1.095474 1.814998 0.000000 14 H 1.094422 1.816230 1.805049 0.000000 15 H 4.889821 5.735892 4.681939 5.283466 0.000000 16 C 4.283856 5.049565 3.635837 4.903668 2.187299 17 O 4.604151 5.526110 3.873865 4.964035 2.619368 18 O 4.431977 5.009817 3.640069 5.209618 3.311449 19 C 4.948253 5.985826 4.445405 5.043791 2.414311 20 H 5.717651 6.726560 5.300698 5.860377 2.041485 21 H 4.194453 5.266570 3.877130 4.155914 2.461873 22 H 5.548317 6.602885 4.958863 5.522099 3.495112 16 17 18 19 20 16 C 0.000000 17 O 1.384570 0.000000 18 O 1.208083 2.188071 0.000000 19 C 2.472155 1.448400 3.527120 0.000000 20 H 2.786599 2.102519 3.922842 1.091828 0.000000 21 H 2.818824 2.094612 3.877929 1.099834 1.823363 22 H 3.290780 1.988765 4.173704 1.098575 1.803009 21 22 21 H 0.000000 22 H 1.804935 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1715736 0.7335250 0.6681456 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5046832439 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000269 -0.000184 0.000136 Rot= 1.000000 0.000002 0.000008 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.202732553760 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=9.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.11D-07 Max=5.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.50D-07 Max=8.70D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.28D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.22D-08 NDo= 69 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 0.003214211 0.001173522 0.000166357 2 6 -0.000144736 -0.000351029 -0.000870617 3 6 0.000144812 -0.002227524 -0.000898934 4 6 -0.000789209 -0.001133094 -0.000029268 5 6 0.002938880 0.000867632 -0.000668986 6 1 0.000377977 0.000206539 0.000135305 7 1 -0.000209858 -0.000001334 -0.000075014 8 1 0.000119113 -0.000314931 -0.000066298 9 8 0.001940565 0.002788591 -0.001984555 10 8 0.003311333 -0.000749402 -0.000635654 11 6 -0.001719284 -0.000577095 -0.000208874 12 1 -0.000221354 -0.000193713 0.000086173 13 1 -0.000227174 0.000149841 -0.000164529 14 1 -0.000212509 -0.000101064 0.000029447 15 1 -0.000173401 -0.000041415 0.000021243 16 6 -0.001409085 0.000024723 0.000709956 17 8 -0.002642433 0.000028737 0.001734237 18 8 -0.002977054 0.001504320 0.000719004 19 6 -0.001096285 -0.000817462 0.001587212 20 1 -0.000110269 -0.000116426 0.000084111 21 1 -0.000070067 -0.000017405 0.000180911 22 1 -0.000044175 -0.000102008 0.000148772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311333 RMS 0.001168986 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 = 0.000000006 at pt 71 Maximum DWI gradient std dev = 0.002303140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 7.39019 # 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 1.717556 0.970138 -1.305544 2 6 0 1.111804 2.062549 -0.819348 3 6 0 0.088126 1.832805 0.220797 4 6 0 -0.982123 1.119501 -0.155743 5 6 0 1.475497 -0.384808 -0.724532 6 1 0 2.458426 0.985636 -2.105797 7 1 0 1.308296 3.076296 -1.163697 8 1 0 0.325832 2.102311 1.253041 9 8 0 0.945144 -1.363601 -1.194845 10 8 0 2.010409 -0.368304 0.541750 11 6 0 2.049939 -1.611336 1.292167 12 1 0 2.829814 -1.413821 2.036538 13 1 0 1.071017 -1.765551 1.759054 14 1 0 2.309633 -2.449616 0.638262 15 1 0 -1.231392 1.006188 -1.216171 16 6 0 -1.755609 0.287835 0.782564 17 8 0 -2.369227 -0.837017 0.257755 18 8 0 -1.841950 0.402273 1.982113 19 6 0 -2.233288 -1.189052 -1.140645 20 1 0 -2.609294 -0.389629 -1.782305 21 1 0 -1.187528 -1.450008 -1.359671 22 1 0 -2.872832 -2.079430 -1.211481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340404 0.000000 3 C 2.393523 1.477363 0.000000 4 C 2.938131 2.390448 1.340156 0.000000 5 C 1.494003 2.476049 2.781412 2.937067 0.000000 6 H 1.090658 2.151298 3.427690 3.957020 2.179945 7 H 2.150236 1.088516 2.225288 3.176639 3.492859 8 H 3.124911 2.216784 1.093008 2.159012 3.379095 9 O 2.460734 3.450693 3.599380 3.310572 1.208514 10 O 2.299932 2.927308 2.939909 3.413988 1.374727 11 C 3.677307 4.340049 4.105929 4.329817 2.429286 12 H 4.253221 4.815890 4.621077 5.074908 3.242923 13 H 4.158577 4.615644 4.034907 4.025588 2.870236 14 H 3.977895 4.890711 4.842365 4.919827 2.610827 15 H 2.950522 2.600757 2.118797 1.095209 3.082828 16 C 4.109574 3.733335 2.470197 1.473217 3.628199 17 O 4.734079 4.656739 3.628760 2.433722 3.993906 18 O 4.878651 4.396517 2.978901 2.413327 4.353260 19 C 4.505381 4.676086 4.046493 2.804436 3.817728 20 H 4.560471 4.559280 4.028362 2.751520 4.219529 21 H 3.781475 4.232841 3.860316 2.844998 2.937645 22 H 5.511839 5.760823 5.111191 3.862968 4.692210 6 7 8 9 10 6 H 0.000000 7 H 2.565387 0.000000 8 H 4.132399 2.784691 0.000000 9 O 2.939178 4.454833 4.288151 0.000000 10 O 3.007222 3.907274 3.073707 2.267415 0.000000 11 C 4.296194 5.343706 4.094539 2.732613 1.452520 12 H 4.801486 5.719937 4.387138 3.741169 1.999730 13 H 4.942773 5.660588 3.971361 2.983777 2.077639 14 H 4.399199 5.897918 5.003345 2.530126 2.104924 15 H 3.795605 3.276906 3.118243 3.217711 3.935581 16 C 5.156321 4.577222 2.801083 3.732486 3.830327 17 O 5.675798 5.555062 4.110181 3.656829 4.413792 18 O 5.961926 5.193320 2.849729 4.580313 4.184388 19 C 5.260510 5.544055 4.807484 3.183682 4.638216 20 H 5.260968 5.267145 4.902862 3.731992 5.171397 21 H 4.447702 5.172521 4.662135 2.140777 3.874570 22 H 6.214237 6.638194 5.813113 3.884537 5.463316 11 12 13 14 15 11 C 0.000000 12 H 1.096041 0.000000 13 H 1.095470 1.814960 0.000000 14 H 1.094416 1.816215 1.805073 0.000000 15 H 4.889819 5.738463 4.672857 5.283972 0.000000 16 C 4.283543 5.049177 3.627636 4.903127 2.187641 17 O 4.604195 5.525107 3.866699 4.963567 2.620025 18 O 4.435927 5.012638 3.637938 5.212950 3.311573 19 C 4.943980 5.981640 4.433851 5.039014 2.414245 20 H 5.714316 6.724317 5.289525 5.856495 2.041428 21 H 4.188015 5.260665 3.863553 4.149830 2.460776 22 H 5.542657 6.596426 4.947378 5.515118 3.495052 16 17 18 19 20 16 C 0.000000 17 O 1.384646 0.000000 18 O 1.208085 2.187983 0.000000 19 C 2.471458 1.448423 3.526624 0.000000 20 H 2.786806 2.102292 3.922597 1.091873 0.000000 21 H 2.816378 2.094812 3.876434 1.099856 1.823305 22 H 3.290645 1.988935 4.173801 1.098547 1.802975 21 22 21 H 0.000000 22 H 1.805098 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1732435 0.7310398 0.6662195 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3506577855 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000279 -0.000194 0.000140 Rot= 1.000000 0.000002 0.000007 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.203193599853 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=8.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=2.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=5.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.50D-07 Max=8.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.27D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.25D-08 NDo= 69 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 0.002963449 0.001139484 0.000187507 2 6 -0.000126145 -0.000323464 -0.000706078 3 6 0.000109902 -0.002092592 -0.000787209 4 6 -0.000725182 -0.001083528 -0.000052741 5 6 0.002797682 0.000816341 -0.000648551 6 1 0.000344914 0.000201729 0.000126078 7 1 -0.000192727 -0.000000961 -0.000056542 8 1 0.000101681 -0.000293689 -0.000056876 9 8 0.001949679 0.002596642 -0.001902896 10 8 0.003255697 -0.000761680 -0.000666673 11 6 -0.001662071 -0.000557018 -0.000259073 12 1 -0.000216617 -0.000188443 0.000078253 13 1 -0.000217032 0.000147955 -0.000166151 14 1 -0.000207426 -0.000097408 0.000023603 15 1 -0.000154720 -0.000043423 0.000016849 16 6 -0.001355868 0.000054404 0.000631746 17 8 -0.002555957 0.000055984 0.001662881 18 8 -0.002837975 0.001565573 0.000610710 19 6 -0.001055239 -0.000878607 0.001556490 20 1 -0.000109856 -0.000126518 0.000078361 21 1 -0.000067284 -0.000022070 0.000177003 22 1 -0.000038907 -0.000108710 0.000153311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255697 RMS 0.001119432 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002375756 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 7.56614 # 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 1.726412 0.973517 -1.304948 2 6 0 1.111391 2.061654 -0.821260 3 6 0 0.088413 1.826525 0.218521 4 6 0 -0.984285 1.116214 -0.155947 5 6 0 1.483964 -0.382322 -0.726506 6 1 0 2.470885 0.992938 -2.101585 7 1 0 1.301530 3.076676 -1.165568 8 1 0 0.329342 2.091918 1.251341 9 8 0 0.949662 -1.357802 -1.199192 10 8 0 2.017904 -0.370044 0.540150 11 6 0 2.044904 -1.613055 1.291278 12 1 0 2.822288 -1.420682 2.039588 13 1 0 1.062579 -1.760320 1.753224 14 1 0 2.302164 -2.453334 0.638984 15 1 0 -1.236805 1.004521 -1.215732 16 6 0 -1.759731 0.288045 0.784390 17 8 0 -2.375069 -0.836858 0.261543 18 8 0 -1.848398 0.405976 1.983436 19 6 0 -2.236491 -1.191859 -1.135870 20 1 0 -2.613362 -0.394416 -1.779555 21 1 0 -1.189889 -1.450912 -1.353216 22 1 0 -2.874202 -2.083596 -1.205765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340241 0.000000 3 C 2.394080 1.477469 0.000000 4 C 2.947617 2.393398 1.339943 0.000000 5 C 1.493880 2.474026 2.778424 2.943365 0.000000 6 H 1.090526 2.151653 3.428401 3.967229 2.180870 7 H 2.150170 1.088564 2.224912 3.176113 3.491522 8 H 3.120455 2.215444 1.093251 2.158257 3.371482 9 O 2.459588 3.444077 3.590487 3.308967 1.208500 10 O 2.300980 2.930589 2.941308 3.421498 1.374648 11 C 3.678612 4.340248 4.099924 4.326587 2.429158 12 H 4.256648 4.820609 4.618951 5.074072 3.243544 13 H 4.155353 4.608452 4.021165 4.013606 2.868014 14 H 3.981667 4.892378 4.836805 4.916740 2.612107 15 H 2.964722 2.605219 2.118720 1.095165 3.092775 16 C 4.121699 3.737264 2.470378 1.473572 3.640571 17 O 4.749053 4.661463 3.628251 2.433736 4.009361 18 O 4.890280 4.400902 2.980624 2.414144 4.366901 19 C 4.519076 4.678957 4.043537 2.802761 3.829453 20 H 4.574946 4.563375 4.027961 2.751726 4.230501 21 H 3.792756 4.232846 3.853051 2.840046 2.946886 22 H 5.524620 5.763323 5.108299 3.861695 4.702938 6 7 8 9 10 6 H 0.000000 7 H 2.566220 0.000000 8 H 4.127478 2.785022 0.000000 9 O 2.941838 4.448543 4.276737 0.000000 10 O 3.006937 3.911846 3.068923 2.267623 0.000000 11 C 4.299323 5.346240 4.083084 2.732609 1.452584 12 H 4.806075 5.728172 4.378866 3.741708 1.999797 13 H 4.941994 5.654465 3.953386 2.981867 2.077754 14 H 4.406356 5.902431 4.992627 2.531471 2.104916 15 H 3.812065 3.277116 3.117964 3.218926 3.945336 16 C 5.169511 4.577130 2.799327 3.739549 3.842299 17 O 5.693487 5.556058 4.107465 3.668647 4.426482 18 O 5.973954 5.193353 2.849722 4.590117 4.199234 19 C 5.278762 5.544264 4.802652 3.191100 4.645890 20 H 5.279964 5.268002 4.901805 3.736318 5.179792 21 H 4.464719 5.171212 4.652249 2.147107 3.878536 22 H 6.231974 6.638280 5.808182 3.892140 5.469659 11 12 13 14 15 11 C 0.000000 12 H 1.096038 0.000000 13 H 1.095465 1.814919 0.000000 14 H 1.094412 1.816202 1.805096 0.000000 15 H 4.889420 5.740640 4.663284 5.284036 0.000000 16 C 4.283266 5.048779 3.619375 4.902581 2.187985 17 O 4.604237 5.524021 3.859445 4.963060 2.620814 18 O 4.439974 5.015489 3.635879 5.216356 3.311643 19 C 4.939514 5.977218 4.421976 5.033966 2.414505 20 H 5.710914 6.722006 5.278140 5.852425 2.042016 21 H 4.181330 5.254483 3.849586 4.143446 2.459726 22 H 5.536627 6.589519 4.935419 5.507683 3.495374 16 17 18 19 20 16 C 0.000000 17 O 1.384708 0.000000 18 O 1.208090 2.187906 0.000000 19 C 2.470792 1.448445 3.526154 0.000000 20 H 2.787159 2.102052 3.922487 1.091915 0.000000 21 H 2.813903 2.095033 3.874908 1.099875 1.823246 22 H 3.290508 1.989091 4.173876 1.098524 1.802943 21 22 21 H 0.000000 22 H 1.805254 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749108 0.7285837 0.6642679 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1963560090 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000286 -0.000203 0.000145 Rot= 1.000000 0.000002 0.000006 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.203634360297 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=9.07D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.30D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=5.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=8.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.26D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.28D-08 NDo= 69 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 0.002736299 0.001104744 0.000208288 2 6 -0.000107733 -0.000297773 -0.000556856 3 6 0.000077229 -0.001964299 -0.000686712 4 6 -0.000667091 -0.001036483 -0.000073529 5 6 0.002661856 0.000767262 -0.000629472 6 1 0.000315497 0.000196740 0.000118310 7 1 -0.000176575 -0.000000437 -0.000039715 8 1 0.000085632 -0.000273349 -0.000048326 9 8 0.001947482 0.002416916 -0.001826604 10 8 0.003187823 -0.000771992 -0.000691009 11 6 -0.001598847 -0.000537234 -0.000306359 12 1 -0.000210969 -0.000182768 0.000070273 13 1 -0.000206229 0.000145221 -0.000166883 14 1 -0.000201555 -0.000093550 0.000017764 15 1 -0.000137508 -0.000045509 0.000012750 16 6 -0.001306059 0.000082090 0.000561012 17 8 -0.002469771 0.000080287 0.001594925 18 8 -0.002710184 0.001616754 0.000512412 19 6 -0.001012401 -0.000930818 0.001526270 20 1 -0.000108991 -0.000135427 0.000073176 21 1 -0.000064346 -0.000025956 0.000173139 22 1 -0.000033558 -0.000114420 0.000157146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187823 RMS 0.001072955 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002453069 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 7.74210 # OF POINTS ALONG THE PATH = 91 # 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 1.734966 0.976941 -1.304257 2 6 0 1.111021 2.060795 -0.822801 3 6 0 0.088609 1.820367 0.216451 4 6 0 -0.986362 1.112928 -0.156223 5 6 0 1.492378 -0.379883 -0.728509 6 1 0 2.482820 1.000376 -2.097442 7 1 0 1.295058 3.077068 -1.166898 8 1 0 0.332410 2.081816 1.249851 9 8 0 0.954366 -1.352162 -1.203555 10 8 0 2.025557 -0.371881 0.538424 11 6 0 2.039856 -1.614791 1.290201 12 1 0 2.814670 -1.427630 2.042480 13 1 0 1.054161 -1.754978 1.747130 14 1 0 2.294602 -2.457077 0.639514 15 1 0 -1.241821 1.002702 -1.215407 16 6 0 -1.763883 0.288351 0.786079 17 8 0 -2.380965 -0.836637 0.265342 18 8 0 -1.854838 0.409958 1.984593 19 6 0 -2.239697 -1.194947 -1.130977 20 1 0 -2.617578 -0.399727 -1.776882 21 1 0 -1.192232 -1.451994 -1.346619 22 1 0 -2.875434 -2.088163 -1.199659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340092 0.000000 3 C 2.394663 1.477557 0.000000 4 C 2.956705 2.396204 1.339746 0.000000 5 C 1.493756 2.472091 2.775719 2.949601 0.000000 6 H 1.090402 2.151983 3.429101 3.976961 2.181758 7 H 2.150097 1.088615 2.224515 3.175561 3.490219 8 H 3.116309 2.214173 1.093486 2.157533 3.364431 9 O 2.458495 3.437701 3.582023 3.307567 1.208491 10 O 2.302008 2.933807 2.943023 3.429118 1.374578 11 C 3.679844 4.340212 4.093973 4.323262 2.428976 12 H 4.260091 4.825076 4.616847 5.073123 3.244166 13 H 4.151848 4.600859 4.007289 4.001422 2.865608 14 H 3.985464 4.893914 4.831347 4.913538 2.613386 15 H 2.978224 2.609515 2.118687 1.095115 3.102330 16 C 4.133474 3.741006 2.470481 1.473907 3.652909 17 O 4.763780 4.666169 3.627790 2.433812 4.024817 18 O 4.901500 4.404889 2.982041 2.414853 4.380483 19 C 4.532667 4.682109 4.040878 2.801300 3.841184 20 H 4.589469 4.568029 4.028106 2.752367 4.241605 21 H 3.803947 4.233090 3.846049 2.835181 2.956115 22 H 5.537291 5.766082 5.105637 3.860613 4.713595 6 7 8 9 10 6 H 0.000000 7 H 2.566971 0.000000 8 H 4.122881 2.785300 0.000000 9 O 2.944425 4.442464 4.265939 0.000000 10 O 3.006655 3.916248 3.064882 2.267794 0.000000 11 C 4.302493 5.348420 4.072088 2.732414 1.452652 12 H 4.810852 5.735994 4.371050 3.742081 1.999872 13 H 4.941030 5.647854 3.935632 2.979725 2.077868 14 H 4.413653 5.906689 4.982395 2.532583 2.104910 15 H 3.827655 3.277362 3.117721 3.220055 3.954890 16 C 5.182293 4.576918 2.797507 3.746839 3.854489 17 O 5.710847 5.557116 4.104757 3.680741 4.439370 18 O 5.985556 5.192997 2.849388 4.600107 4.214278 19 C 5.296760 5.544898 4.798047 3.198753 4.653679 20 H 5.298783 5.269620 4.901183 3.740938 5.188460 21 H 4.481503 5.170234 4.642629 2.153676 3.882550 22 H 6.249478 6.638801 5.803369 3.899882 5.475971 11 12 13 14 15 11 C 0.000000 12 H 1.096033 0.000000 13 H 1.095459 1.814877 0.000000 14 H 1.094411 1.816190 1.805117 0.000000 15 H 4.888634 5.742426 4.653273 5.283662 0.000000 16 C 4.283050 5.048393 3.611119 4.902056 2.188331 17 O 4.604294 5.522872 3.852160 4.962535 2.621723 18 O 4.444146 5.018405 3.633953 5.219864 3.311666 19 C 4.934871 5.972571 4.409834 5.028666 2.415066 20 H 5.707458 6.719630 5.266596 5.848177 2.043225 21 H 4.174413 5.248033 3.835279 4.136778 2.458700 22 H 5.530241 6.582177 4.923037 5.499811 3.496052 16 17 18 19 20 16 C 0.000000 17 O 1.384758 0.000000 18 O 1.208096 2.187838 0.000000 19 C 2.470157 1.448465 3.525708 0.000000 20 H 2.787654 2.101798 3.922507 1.091954 0.000000 21 H 2.811403 2.095272 3.873356 1.099889 1.823185 22 H 3.290368 1.989232 4.173930 1.098505 1.802912 21 22 21 H 0.000000 22 H 1.805401 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1765739 0.7261575 0.6622931 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0418791718 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000290 -0.000211 0.000149 Rot= 1.000000 0.000002 0.000006 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204056156949 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=9.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.30D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=5.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=8.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.25D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.30D-08 NDo= 69 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 0.002530457 0.001069469 0.000228503 2 6 -0.000089585 -0.000273851 -0.000422332 3 6 0.000046985 -0.001842486 -0.000596763 4 6 -0.000613961 -0.000992235 -0.000091732 5 6 0.002531212 0.000720529 -0.000611293 6 1 0.000289297 0.000191575 0.000111796 7 1 -0.000161381 0.000000191 -0.000024494 8 1 0.000070912 -0.000253888 -0.000040623 9 8 0.001935423 0.002249516 -0.001755784 10 8 0.003108914 -0.000780263 -0.000708819 11 6 -0.001530176 -0.000518306 -0.000350408 12 1 -0.000204449 -0.000176798 0.000062309 13 1 -0.000194901 0.000141653 -0.000166730 14 1 -0.000194953 -0.000089562 0.000011972 15 1 -0.000121649 -0.000047686 0.000008964 16 6 -0.001259171 0.000107604 0.000497234 17 8 -0.002384119 0.000101660 0.001530253 18 8 -0.002593221 0.001658896 0.000423292 19 6 -0.000968388 -0.000974543 0.001496504 20 1 -0.000107696 -0.000143177 0.000068538 21 1 -0.000061317 -0.000029156 0.000169312 22 1 -0.000028232 -0.000119142 0.000160299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108914 RMS 0.001029215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002532486 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 7.91806 # OF POINTS ALONG THE PATH = 92 # 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 1.743234 0.980402 -1.303469 2 6 0 1.110698 2.059973 -0.823981 3 6 0 0.088715 1.814338 0.214577 4 6 0 -0.988356 1.109644 -0.156570 5 6 0 1.500729 -0.377493 -0.730541 6 1 0 2.494274 1.007935 -2.093343 7 1 0 1.288889 3.077473 -1.167699 8 1 0 0.335040 2.072026 1.248562 9 8 0 0.959237 -1.346680 -1.207937 10 8 0 2.033334 -0.373816 0.536585 11 6 0 2.034827 -1.616542 1.288934 12 1 0 2.807005 -1.434643 2.045192 13 1 0 1.045816 -1.749562 1.740796 14 1 0 2.286987 -2.460831 0.639836 15 1 0 -1.246439 1.000717 -1.215195 16 6 0 -1.768062 0.288752 0.787637 17 8 0 -2.386904 -0.836356 0.269149 18 8 0 -1.861279 0.414213 1.985588 19 6 0 -2.242893 -1.198306 -1.125969 20 1 0 -2.621926 -0.405546 -1.774281 21 1 0 -1.194549 -1.453244 -1.339885 22 1 0 -2.876515 -2.093116 -1.193175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339956 0.000000 3 C 2.395275 1.477630 0.000000 4 C 2.965411 2.398873 1.339562 0.000000 5 C 1.493631 2.470243 2.773293 2.955768 0.000000 6 H 1.090285 2.152289 3.429795 3.986245 2.182607 7 H 2.150016 1.088669 2.224099 3.174993 3.488951 8 H 3.112477 2.212968 1.093711 2.156839 3.357950 9 O 2.457456 3.431566 3.573988 3.306360 1.208488 10 O 2.303012 2.936959 2.945039 3.436820 1.374515 11 C 3.680991 4.339953 4.088097 4.319862 2.428741 12 H 4.263518 4.829281 4.614773 5.072072 3.244784 13 H 4.148089 4.592913 3.993341 3.989099 2.863045 14 H 3.989259 4.895313 4.826004 4.910237 2.614657 15 H 2.991045 2.613650 2.118694 1.095061 3.111476 16 C 4.144912 3.744569 2.470513 1.474222 3.665207 17 O 4.778260 4.670854 3.627375 2.433945 4.040251 18 O 4.912329 4.408498 2.983171 2.415463 4.394002 19 C 4.546150 4.685526 4.038501 2.800041 3.852896 20 H 4.604035 4.573219 4.028774 2.753423 4.252818 21 H 3.815039 4.233558 3.839298 2.830396 2.965310 22 H 5.549843 5.769083 5.103191 3.859710 4.724157 6 7 8 9 10 6 H 0.000000 7 H 2.567637 0.000000 8 H 4.118606 2.785511 0.000000 9 O 2.946946 4.436600 4.255768 0.000000 10 O 3.006364 3.920483 3.061578 2.267930 0.000000 11 C 4.305667 5.350257 4.061581 2.732047 1.452721 12 H 4.815752 5.743391 4.363709 3.742303 1.999954 13 H 4.939883 5.640807 3.918167 2.977387 2.077978 14 H 4.421037 5.910685 4.972669 2.533479 2.104906 15 H 3.842412 3.277661 3.117512 3.221076 3.964213 16 C 5.194687 4.576599 2.795632 3.754346 3.866864 17 O 5.727886 5.558241 4.102063 3.693085 4.452412 18 O 5.996751 5.192276 2.848749 4.610277 4.229494 19 C 5.314514 5.545946 4.793664 3.206614 4.661544 20 H 5.317446 5.271986 4.900979 3.745825 5.197361 21 H 4.498057 5.169576 4.633274 2.160454 3.886584 22 H 6.266753 6.639746 5.798670 3.907733 5.482215 11 12 13 14 15 11 C 0.000000 12 H 1.096026 0.000000 13 H 1.095453 1.814833 0.000000 14 H 1.094411 1.816179 1.805138 0.000000 15 H 4.887475 5.743824 4.642881 5.282854 0.000000 16 C 4.282921 5.048047 3.602936 4.901579 2.188679 17 O 4.604385 5.521682 3.844901 4.962015 2.622741 18 O 4.448476 5.021424 3.632223 5.223508 3.311650 19 C 4.930068 5.967713 4.397481 5.023132 2.415902 20 H 5.703959 6.717195 5.254948 5.843764 2.045022 21 H 4.167280 5.241329 3.820685 4.129845 2.457674 22 H 5.523520 6.574421 4.910285 5.491530 3.497060 16 17 18 19 20 16 C 0.000000 17 O 1.384797 0.000000 18 O 1.208105 2.187777 0.000000 19 C 2.469553 1.448482 3.525285 0.000000 20 H 2.788289 2.101532 3.922652 1.091990 0.000000 21 H 2.808881 2.095531 3.871782 1.099900 1.823123 22 H 3.290225 1.989361 4.173960 1.098489 1.802884 21 22 21 H 0.000000 22 H 1.805539 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1782315 0.7237617 0.6602974 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8873000734 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000292 -0.000220 0.000153 Rot= 1.000000 0.000002 0.000005 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204460157298 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=9.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.29D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.96D-07 Max=5.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=9.03D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.26D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=2.33D-08 NDo= 69 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 0.002343777 0.001033850 0.000247964 2 6 -0.000071831 -0.000251571 -0.000301770 3 6 0.000019308 -0.001726932 -0.000516571 4 6 -0.000564970 -0.000950950 -0.000107434 5 6 0.002405537 0.000676185 -0.000593663 6 1 0.000265926 0.000186247 0.000106346 7 1 -0.000147122 0.000000881 -0.000010827 8 1 0.000057464 -0.000235287 -0.000033726 9 8 0.001914891 0.002094257 -0.001690353 10 8 0.003020235 -0.000786392 -0.000720386 11 6 -0.001456693 -0.000500705 -0.000391027 12 1 -0.000197112 -0.000170639 0.000054428 13 1 -0.000183186 0.000137281 -0.000165717 14 1 -0.000187693 -0.000085519 0.000006260 15 1 -0.000107036 -0.000049940 0.000005499 16 6 -0.001214745 0.000130864 0.000439885 17 8 -0.002299199 0.000120189 0.001468708 18 8 -0.002486526 0.001692982 0.000342509 19 6 -0.000923761 -0.001010321 0.001467133 20 1 -0.000105992 -0.000149809 0.000064422 21 1 -0.000058252 -0.000031768 0.000165520 22 1 -0.000023022 -0.000122901 0.000162800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020235 RMS 0.000987905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002611197 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 8.09402 # OF POINTS ALONG THE PATH = 93 # 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 1.751230 0.983893 -1.302577 2 6 0 1.110425 2.059189 -0.824814 3 6 0 0.088732 1.808444 0.212890 4 6 0 -0.990268 1.106359 -0.156984 5 6 0 1.509005 -0.375156 -0.732601 6 1 0 2.505285 1.015598 -2.089265 7 1 0 1.283026 3.077897 -1.167986 8 1 0 0.337238 2.062567 1.247465 9 8 0 0.964255 -1.341355 -1.212341 10 8 0 2.041203 -0.375847 0.534643 11 6 0 2.029847 -1.618312 1.287475 12 1 0 2.799338 -1.441702 2.047702 13 1 0 1.037592 -1.744111 1.734249 14 1 0 2.279359 -2.464583 0.639934 15 1 0 -1.250663 0.998554 -1.215095 16 6 0 -1.772269 0.289248 0.789068 17 8 0 -2.392878 -0.836017 0.272962 18 8 0 -1.867730 0.418732 1.986424 19 6 0 -2.246070 -1.201923 -1.120847 20 1 0 -2.626391 -0.411857 -1.771744 21 1 0 -1.196830 -1.454650 -1.333018 22 1 0 -2.877438 -2.098438 -1.186323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339832 0.000000 3 C 2.395919 1.477687 0.000000 4 C 2.973751 2.401415 1.339392 0.000000 5 C 1.493506 2.468482 2.771144 2.961855 0.000000 6 H 1.090176 2.152570 3.430489 3.995103 2.183417 7 H 2.149927 1.088727 2.223661 3.174423 3.487722 8 H 3.108959 2.211825 1.093928 2.156173 3.352042 9 O 2.456471 3.425673 3.566379 3.305335 1.208488 10 O 2.303986 2.940046 2.947338 3.444576 1.374460 11 C 3.682046 4.339483 4.082318 4.316409 2.428460 12 H 4.266897 4.833220 4.612741 5.070934 3.245391 13 H 4.144104 4.584669 3.979386 3.976701 2.860352 14 H 3.993026 4.896570 4.820786 4.906849 2.615913 15 H 3.003204 2.617633 2.118736 1.095001 3.120200 16 C 4.156027 3.747963 2.470478 1.474520 3.677454 17 O 4.792497 4.675517 3.627005 2.434130 4.055643 18 O 4.922785 4.411753 2.984035 2.415982 4.407459 19 C 4.559520 4.689194 4.036393 2.798970 3.864566 20 H 4.618637 4.578923 4.029938 2.754873 4.264114 21 H 3.826026 4.234236 3.832791 2.825684 2.974450 22 H 5.562270 5.772313 5.100950 3.858973 4.734601 6 7 8 9 10 6 H 0.000000 7 H 2.568220 0.000000 8 H 4.114650 2.785644 0.000000 9 O 2.949406 4.430956 4.246231 0.000000 10 O 3.006058 3.924554 3.058999 2.268033 0.000000 11 C 4.308816 5.351767 4.051591 2.731533 1.452792 12 H 4.820715 5.750359 4.356859 3.742389 2.000041 13 H 4.938560 5.633380 3.901057 2.974892 2.078085 14 H 4.428457 5.914418 4.963468 2.534179 2.104904 15 H 3.856373 3.278029 3.117331 3.221962 3.973279 16 C 5.206713 4.576183 2.793709 3.762056 3.879389 17 O 5.744615 5.559436 4.099387 3.705649 4.465569 18 O 6.007559 5.191216 2.847830 4.620622 4.244854 19 C 5.332036 5.547396 4.789497 3.214654 4.669450 20 H 5.335968 5.275079 4.901173 3.750952 5.206453 21 H 4.514387 5.169227 4.624183 2.167415 3.890608 22 H 6.283807 6.641103 5.794085 3.915668 5.488358 11 12 13 14 15 11 C 0.000000 12 H 1.096017 0.000000 13 H 1.095446 1.814787 0.000000 14 H 1.094413 1.816170 1.805157 0.000000 15 H 4.885958 5.744841 4.632165 5.281620 0.000000 16 C 4.282906 5.047766 3.594891 4.901176 2.189031 17 O 4.604532 5.520476 3.837723 4.961521 2.623855 18 O 4.452997 5.024589 3.630755 5.227322 3.311599 19 C 4.925125 5.962662 4.384972 5.017387 2.416985 20 H 5.700431 6.714707 5.243249 5.839201 2.047375 21 H 4.159953 5.234386 3.805859 4.122669 2.456626 22 H 5.516488 6.566278 4.897219 5.482868 3.498368 16 17 18 19 20 16 C 0.000000 17 O 1.384825 0.000000 18 O 1.208115 2.187722 0.000000 19 C 2.468978 1.448497 3.524883 0.000000 20 H 2.789055 2.101253 3.922917 1.092024 0.000000 21 H 2.806343 2.095808 3.870190 1.099906 1.823059 22 H 3.290078 1.989477 4.173965 1.098477 1.802858 21 22 21 H 0.000000 22 H 1.805665 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1798820 0.7213965 0.6582825 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7326638025 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000292 -0.000228 0.000157 Rot= 1.000000 0.000002 0.000004 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.204847392844 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=9.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.28D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=2.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.93D-07 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.48D-07 Max=9.10D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.27D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=2.35D-08 NDo= 69 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 0.002174260 0.000998070 0.000266516 2 6 -0.000054612 -0.000230818 -0.000194352 3 6 -0.000005743 -0.001617383 -0.000445308 4 6 -0.000519424 -0.000912647 -0.000120734 5 6 0.002284656 0.000634246 -0.000576320 6 1 0.000245039 0.000180769 0.000101788 7 1 -0.000133780 0.000001600 0.000001355 8 1 0.000045223 -0.000217523 -0.000027588 9 8 0.001887177 0.001950725 -0.001630073 10 8 0.002923073 -0.000790289 -0.000726108 11 6 -0.001379090 -0.000484807 -0.000428134 12 1 -0.000189024 -0.000164394 0.000046687 13 1 -0.000171216 0.000132146 -0.000163886 14 1 -0.000179848 -0.000081479 0.000000651 15 1 -0.000093560 -0.000052263 0.000002363 16 6 -0.001172419 0.000151859 0.000388420 17 8 -0.002215146 0.000136003 0.001410112 18 8 -0.002389451 0.001719926 0.000269268 19 6 -0.000878999 -0.001038748 0.001438106 20 1 -0.000103905 -0.000155373 0.000060792 21 1 -0.000055199 -0.000033887 0.000161758 22 1 -0.000018012 -0.000125730 0.000164687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923073 RMS 0.000948756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002686610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 8.26999 # OF POINTS ALONG THE PATH = 94 # 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 1.758972 0.987407 -1.301580 2 6 0 1.110204 2.058441 -0.825312 3 6 0 0.088660 1.802690 0.211378 4 6 0 -0.992098 1.103070 -0.157460 5 6 0 1.517198 -0.372871 -0.734685 6 1 0 2.515893 1.023350 -2.085187 7 1 0 1.277474 3.078342 -1.167776 8 1 0 0.339012 2.053456 1.246548 9 8 0 0.969403 -1.336181 -1.216773 10 8 0 2.049131 -0.377971 0.532609 11 6 0 2.024945 -1.620103 1.285824 12 1 0 2.791715 -1.448793 2.049988 13 1 0 1.029538 -1.738663 1.727517 14 1 0 2.271760 -2.468322 0.639795 15 1 0 -1.254496 0.996200 -1.215105 16 6 0 -1.776504 0.289839 0.790378 17 8 0 -2.398876 -0.835624 0.276782 18 8 0 -1.874202 0.423511 1.987106 19 6 0 -2.249217 -1.205787 -1.115613 20 1 0 -2.630957 -0.418641 -1.769265 21 1 0 -1.199067 -1.456203 -1.326023 22 1 0 -2.878196 -2.104110 -1.179113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339719 0.000000 3 C 2.396596 1.477731 0.000000 4 C 2.981740 2.403837 1.339234 0.000000 5 C 1.493379 2.466807 2.769264 2.967854 0.000000 6 H 1.090074 2.152826 3.431187 4.003559 2.184189 7 H 2.149827 1.088788 2.223203 3.173861 3.486533 8 H 3.105754 2.210739 1.094137 2.155533 3.346710 9 O 2.455539 3.420018 3.559190 3.304478 1.208492 10 O 2.304929 2.943066 2.949901 3.452354 1.374413 11 C 3.683003 4.338817 4.076659 4.312921 2.428137 12 H 4.270203 4.836891 4.610763 5.069721 3.245983 13 H 4.139923 4.576182 3.965490 3.964291 2.857558 14 H 3.996743 4.897687 4.815705 4.903389 2.617150 15 H 3.014721 2.621469 2.118809 1.094937 3.128489 16 C 4.166831 3.751199 2.470384 1.474801 3.689644 17 O 4.806492 4.680157 3.626681 2.434363 4.070975 18 O 4.932889 4.414677 2.984656 2.416418 4.420855 19 C 4.572774 4.693098 4.034540 2.798076 3.876175 20 H 4.633269 4.585114 4.031573 2.756697 4.275469 21 H 3.836902 4.235111 3.826516 2.821038 2.983518 22 H 5.574568 5.775755 5.098901 3.858386 4.744912 6 7 8 9 10 6 H 0.000000 7 H 2.568719 0.000000 8 H 4.111008 2.785689 0.000000 9 O 2.951806 4.425531 4.237332 0.000000 10 O 3.005732 3.928469 3.057132 2.268108 0.000000 11 C 4.311912 5.352967 4.042147 2.730892 1.452862 12 H 4.825686 5.756899 4.350519 3.742356 2.000133 13 H 4.937072 5.625632 3.884369 2.972281 2.078186 14 H 4.435865 5.917889 4.954810 2.534704 2.104904 15 H 3.869575 3.278479 3.117177 3.222689 3.982059 16 C 5.218389 4.575686 2.791745 3.769960 3.892029 17 O 5.761044 5.560704 4.096737 3.718409 4.478800 18 O 6.017999 5.189843 2.846658 4.631138 4.260337 19 C 5.349337 5.549237 4.785540 3.222848 4.677361 20 H 5.354364 5.278874 4.901745 3.756291 5.215697 21 H 4.530501 5.169177 4.615356 2.174535 3.894596 22 H 6.300649 6.642856 5.789612 3.923666 5.494369 11 12 13 14 15 11 C 0.000000 12 H 1.096006 0.000000 13 H 1.095438 1.814739 0.000000 14 H 1.094417 1.816161 1.805175 0.000000 15 H 4.884098 5.745489 4.621181 5.279966 0.000000 16 C 4.283031 5.047581 3.587049 4.900874 2.189384 17 O 4.604755 5.519281 3.830683 4.961080 2.625055 18 O 4.457746 5.027947 3.629613 5.231342 3.311520 19 C 4.920063 5.957438 4.372366 5.011455 2.418288 20 H 5.696885 6.712174 5.231555 5.834500 2.050247 21 H 4.152453 5.227221 3.790854 4.115272 2.455535 22 H 5.509172 6.557776 4.883896 5.473858 3.499946 16 17 18 19 20 16 C 0.000000 17 O 1.384844 0.000000 18 O 1.208127 2.187672 0.000000 19 C 2.468432 1.448510 3.524502 0.000000 20 H 2.789947 2.100963 3.923292 1.092056 0.000000 21 H 2.803792 2.096102 3.868586 1.099907 1.822994 22 H 3.289926 1.989582 4.173944 1.098468 1.802834 21 22 21 H 0.000000 22 H 1.805781 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1815237 0.7190620 0.6562501 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5779901715 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000290 -0.000235 0.000161 Rot= 1.000000 0.000002 0.000003 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205218778246 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=9.93D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.27D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=2.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.90D-07 Max=6.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.48D-07 Max=9.15D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.28D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.36D-08 NDo= 69 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 0.002020068 0.000962283 0.000284029 2 6 -0.000038068 -0.000211471 -0.000099197 3 6 -0.000028182 -0.001513558 -0.000382134 4 6 -0.000476760 -0.000877245 -0.000131753 5 6 0.002168384 0.000594694 -0.000559085 6 1 0.000226328 0.000175166 0.000097975 7 1 -0.000121331 0.000002319 0.000012129 8 1 0.000034122 -0.000200568 -0.000022155 9 8 0.001853490 0.001818350 -0.001574584 10 8 0.002818731 -0.000791882 -0.000726454 11 6 -0.001298082 -0.000470906 -0.000461739 12 1 -0.000180263 -0.000158153 0.000039132 13 1 -0.000159117 0.000126303 -0.000161294 14 1 -0.000171501 -0.000077495 -0.000004838 15 1 -0.000081118 -0.000054643 -0.000000444 16 6 -0.001131907 0.000170637 0.000342325 17 8 -0.002132064 0.000149260 0.001354282 18 8 -0.002301286 0.001740562 0.000202804 19 6 -0.000834519 -0.001060439 0.001409369 20 1 -0.000101456 -0.000159926 0.000057611 21 1 -0.000052196 -0.000035611 0.000158028 22 1 -0.000013274 -0.000127677 0.000165995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818731 RMS 0.000911540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002756347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 8.44595 # OF POINTS ALONG THE PATH = 95 # 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 1.766476 0.990938 -1.300475 2 6 0 1.110039 2.057731 -0.825491 3 6 0 0.088504 1.797081 0.210031 4 6 0 -0.993844 1.099775 -0.157996 5 6 0 1.525298 -0.370640 -0.736792 6 1 0 2.526132 1.031175 -2.081088 7 1 0 1.272231 3.078811 -1.167090 8 1 0 0.340371 2.044709 1.245800 9 8 0 0.974665 -1.331153 -1.221239 10 8 0 2.057084 -0.380186 0.530495 11 6 0 2.020152 -1.621920 1.283982 12 1 0 2.784180 -1.455902 2.052033 13 1 0 1.021700 -1.733261 1.720628 14 1 0 2.264228 -2.472041 0.639404 15 1 0 -1.257938 0.993641 -1.215223 16 6 0 -1.780764 0.290522 0.791575 17 8 0 -2.404889 -0.835179 0.280608 18 8 0 -1.880705 0.428542 1.987637 19 6 0 -2.252326 -1.209886 -1.110267 20 1 0 -2.635606 -0.425879 -1.766834 21 1 0 -1.201254 -1.457895 -1.318904 22 1 0 -2.878789 -2.110111 -1.171556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339614 0.000000 3 C 2.397308 1.477761 0.000000 4 C 2.989393 2.406149 1.339088 0.000000 5 C 1.493252 2.465216 2.767646 2.973752 0.000000 6 H 1.089979 2.153059 3.431890 4.011636 2.184923 7 H 2.149717 1.088853 2.222725 3.173319 3.485385 8 H 3.102857 2.209706 1.094337 2.154919 3.341950 9 O 2.454659 3.414597 3.552416 3.303774 1.208499 10 O 2.305838 2.946020 2.952710 3.460125 1.374374 11 C 3.683857 4.337974 4.071143 4.309420 2.427779 12 H 4.273413 4.840301 4.608854 5.068450 3.246555 13 H 4.135580 4.567510 3.951717 3.951928 2.854691 14 H 4.000389 4.898663 4.810773 4.899872 2.618362 15 H 3.025616 2.625165 2.118908 1.094869 3.136329 16 C 4.177340 3.754287 2.470238 1.475066 3.701767 17 O 4.820251 4.684773 3.626401 2.434639 4.086229 18 O 4.942661 4.417295 2.985057 2.416778 4.434191 19 C 4.585911 4.697224 4.032929 2.797343 3.887706 20 H 4.647922 4.591764 4.033648 2.758869 4.286858 21 H 3.847668 4.236173 3.820469 2.816452 2.992501 22 H 5.586735 5.779396 5.097034 3.857938 4.755077 6 7 8 9 10 6 H 0.000000 7 H 2.569139 0.000000 8 H 4.107674 2.785635 0.000000 9 O 2.954147 4.420323 4.229072 0.000000 10 O 3.005381 3.932232 3.055958 2.268158 0.000000 11 C 4.314930 5.353878 4.033273 2.730150 1.452932 12 H 4.830614 5.763017 4.344709 3.742220 2.000228 13 H 4.935430 5.617625 3.868169 2.969593 2.078280 14 H 4.443218 5.921100 4.946713 2.535072 2.104905 15 H 3.882051 3.279025 3.117045 3.223231 3.990527 16 C 5.229734 4.575118 2.789751 3.778046 3.904752 17 O 5.777185 5.562046 4.094119 3.731343 4.492067 18 O 6.028093 5.188182 2.845259 4.641825 4.275919 19 C 5.366425 5.551455 4.781790 3.231175 4.685245 20 H 5.372644 5.283345 4.902673 3.761814 5.225050 21 H 4.546406 5.169418 4.606794 2.181794 3.898526 22 H 6.317286 6.644990 5.785251 3.931711 5.500224 11 12 13 14 15 11 C 0.000000 12 H 1.095994 0.000000 13 H 1.095429 1.814689 0.000000 14 H 1.094421 1.816152 1.805192 0.000000 15 H 4.881912 5.745776 4.609985 5.277902 0.000000 16 C 4.283324 5.047521 3.579474 4.900700 2.189740 17 O 4.605075 5.518124 3.823836 4.960716 2.626326 18 O 4.462758 5.031543 3.628862 5.235607 3.311418 19 C 4.914903 5.952064 4.359717 5.005362 2.419784 20 H 5.693336 6.709603 5.219916 5.829677 2.053602 21 H 4.144801 5.219857 3.775725 4.107679 2.454383 22 H 5.501601 6.548949 4.870375 5.464539 3.501763 16 17 18 19 20 16 C 0.000000 17 O 1.384854 0.000000 18 O 1.208140 2.187626 0.000000 19 C 2.467913 1.448521 3.524139 0.000000 20 H 2.790957 2.100661 3.923769 1.092085 0.000000 21 H 2.801234 2.096414 3.866977 1.099905 1.822927 22 H 3.289769 1.989676 4.173899 1.098461 1.802813 21 22 21 H 0.000000 22 H 1.805884 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1831547 0.7167580 0.6542011 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4232773107 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000286 -0.000243 0.000164 Rot= 1.000000 0.000002 0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205575130521 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.27D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=2.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=6.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.48D-07 Max=9.20D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.29D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=2.38D-08 NDo= 69 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 0.001879508 0.000926660 0.000300381 2 6 -0.000022327 -0.000193396 -0.000015388 3 6 -0.000048059 -0.001415149 -0.000326219 4 6 -0.000436538 -0.000844637 -0.000140590 5 6 0.002056540 0.000557454 -0.000541831 6 1 0.000209512 0.000169458 0.000094763 7 1 -0.000109742 0.000003021 0.000021583 8 1 0.000024088 -0.000184403 -0.000017369 9 8 0.001814930 0.001696432 -0.001523452 10 8 0.002708527 -0.000791106 -0.000721947 11 6 -0.001214411 -0.000459209 -0.000491925 12 1 -0.000170914 -0.000152002 0.000031802 13 1 -0.000147008 0.000119817 -0.000158010 14 1 -0.000162736 -0.000073612 -0.000010191 15 1 -0.000069623 -0.000057049 -0.000002925 16 6 -0.001092919 0.000187281 0.000301075 17 8 -0.002050052 0.000160146 0.001301029 18 8 -0.002221314 0.001755650 0.000142396 19 6 -0.000790651 -0.001076015 0.001380884 20 1 -0.000098669 -0.000163527 0.000054836 21 1 -0.000049276 -0.000037021 0.000154331 22 1 -0.000008865 -0.000128793 0.000166766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708527 RMS 0.000876069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002818504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 8.62191 # OF POINTS ALONG THE PATH = 96 # 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 1.773755 0.994481 -1.299261 2 6 0 1.109930 2.057058 -0.825366 3 6 0 0.088265 1.791618 0.208838 4 6 0 -0.995505 1.096468 -0.158586 5 6 0 1.533297 -0.368462 -0.738918 6 1 0 2.536035 1.039059 -2.076952 7 1 0 1.267296 3.079304 -1.165949 8 1 0 0.341328 2.036340 1.245210 9 8 0 0.980025 -1.326263 -1.225743 10 8 0 2.065033 -0.382487 0.528314 11 6 0 2.015496 -1.623772 1.281949 12 1 0 2.776781 -1.463023 2.053817 13 1 0 1.014118 -1.727948 1.713610 14 1 0 2.256802 -2.475731 0.638748 15 1 0 -1.260994 0.990865 -1.215444 16 6 0 -1.785049 0.291295 0.792663 17 8 0 -2.410911 -0.834687 0.284439 18 8 0 -1.887252 0.433821 1.988020 19 6 0 -2.255391 -1.214207 -1.104811 20 1 0 -2.640319 -0.433549 -1.764445 21 1 0 -1.203389 -1.459724 -1.311662 22 1 0 -2.879216 -2.116420 -1.163664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339518 0.000000 3 C 2.398054 1.477780 0.000000 4 C 2.996722 2.408357 1.338952 0.000000 5 C 1.493124 2.463709 2.766280 2.979538 0.000000 6 H 1.089891 2.153268 3.432602 4.019353 2.185619 7 H 2.149595 1.088921 2.222226 3.172805 3.484280 8 H 3.100265 2.208724 1.094530 2.154327 3.337758 9 O 2.453827 3.409404 3.546046 3.303207 1.208508 10 O 2.306711 2.948907 2.955742 3.467858 1.374342 11 C 3.684608 4.336973 4.065794 4.305924 2.427390 12 H 4.276508 4.843455 4.607033 5.067136 3.247104 13 H 4.131109 4.558711 3.938132 3.939674 2.851779 14 H 4.003946 4.899502 4.806001 4.896310 2.619543 15 H 3.035908 2.628727 2.119029 1.094799 3.143709 16 C 4.187565 3.757238 2.470046 1.475316 3.713818 17 O 4.833776 4.689368 3.626165 2.434954 4.101390 18 O 4.952123 4.419631 2.985258 2.417070 4.447472 19 C 4.598927 4.701558 4.031548 2.796761 3.899144 20 H 4.662587 4.598843 4.036135 2.761367 4.298257 21 H 3.858323 4.237414 3.814644 2.811924 3.001389 22 H 5.598771 5.783221 5.095338 3.857616 4.765085 6 7 8 9 10 6 H 0.000000 7 H 2.569480 0.000000 8 H 4.104639 2.785476 0.000000 9 O 2.956429 4.415329 4.221450 0.000000 10 O 3.005003 3.935850 3.055458 2.268187 0.000000 11 C 4.317851 5.354525 4.024998 2.729328 1.453000 12 H 4.835455 5.768724 4.339449 3.741998 2.000325 13 H 4.933651 5.609424 3.852519 2.966868 2.078368 14 H 4.450476 5.924059 4.939192 2.535303 2.104909 15 H 3.893834 3.279677 3.116932 3.223563 3.998655 16 C 5.240764 4.574492 2.787734 3.786304 3.917524 17 O 5.793044 5.563467 4.091539 3.744429 4.505334 18 O 6.037862 5.186258 2.843660 4.652682 4.291580 19 C 5.383310 5.554035 4.778243 3.239614 4.693072 20 H 5.390814 5.288459 4.903937 3.767497 5.234471 21 H 4.562112 5.169941 4.598500 2.189176 3.902375 22 H 6.333726 6.647490 5.781003 3.939790 5.505898 11 12 13 14 15 11 C 0.000000 12 H 1.095981 0.000000 13 H 1.095419 1.814637 0.000000 14 H 1.094427 1.816144 1.805208 0.000000 15 H 4.879415 5.745716 4.598634 5.275434 0.000000 16 C 4.283810 5.047616 3.572229 4.900682 2.190097 17 O 4.605515 5.517033 3.817233 4.960455 2.627660 18 O 4.468073 5.035429 3.628566 5.240154 3.311295 19 C 4.909669 5.946562 4.347082 4.999133 2.421447 20 H 5.689795 6.707005 5.208382 5.824744 2.057401 21 H 4.137022 5.212313 3.760525 4.099913 2.453153 22 H 5.493809 6.539833 4.856713 5.454950 3.503790 16 17 18 19 20 16 C 0.000000 17 O 1.384857 0.000000 18 O 1.208154 2.187583 0.000000 19 C 2.467421 1.448529 3.523795 0.000000 20 H 2.792076 2.100348 3.924339 1.092113 0.000000 21 H 2.798675 2.096740 3.865369 1.099898 1.822859 22 H 3.289606 1.989761 4.173827 1.098458 1.802793 21 22 21 H 0.000000 22 H 1.805977 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1847730 0.7144843 0.6521368 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2685065003 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000279 -0.000250 0.000167 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.205917187136 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.26D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.84D-07 Max=6.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.48D-07 Max=9.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.30D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.39D-08 NDo= 69 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 0.001751038 0.000891310 0.000315491 2 6 -0.000007497 -0.000176496 0.000058000 3 6 -0.000065494 -0.001321865 -0.000276787 4 6 -0.000398405 -0.000814590 -0.000147396 5 6 0.001948986 0.000522488 -0.000524494 6 1 0.000194356 0.000163673 0.000092045 7 1 -0.000098989 0.000003690 0.000029811 8 1 0.000015044 -0.000168992 -0.000013178 9 8 0.001772496 0.001584213 -0.001476182 10 8 0.002593731 -0.000787967 -0.000713139 11 6 -0.001128809 -0.000449838 -0.000518832 12 1 -0.000161071 -0.000146013 0.000024727 13 1 -0.000134998 0.000112757 -0.000154109 14 1 -0.000153635 -0.000069862 -0.000015401 15 1 -0.000058980 -0.000059477 -0.000005087 16 6 -0.001055320 0.000201928 0.000264221 17 8 -0.001969164 0.000168842 0.001250185 18 8 -0.002148768 0.001765852 0.000087378 19 6 -0.000747662 -0.001086077 0.001352615 20 1 -0.000095569 -0.000166241 0.000052428 21 1 -0.000046459 -0.000038199 0.000150667 22 1 -0.000004830 -0.000129139 0.000167038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593731 RMS 0.000842191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002872041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 8.79788 # OF POINTS ALONG THE PATH = 97 # 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 1.780823 0.998031 -1.297934 2 6 0 1.109878 2.056422 -0.824953 3 6 0 0.087948 1.786307 0.207789 4 6 0 -0.997079 1.093146 -0.159225 5 6 0 1.541189 -0.366338 -0.741060 6 1 0 2.545629 1.046986 -2.072762 7 1 0 1.262667 3.079825 -1.164377 8 1 0 0.341894 2.028362 1.244767 9 8 0 0.985472 -1.321507 -1.230291 10 8 0 2.072949 -0.384872 0.526077 11 6 0 2.011005 -1.625667 1.279727 12 1 0 2.769560 -1.470149 2.055326 13 1 0 1.006832 -1.722765 1.706492 14 1 0 2.249521 -2.479388 0.637813 15 1 0 -1.263664 0.987858 -1.215763 16 6 0 -1.789358 0.292157 0.793649 17 8 0 -2.416932 -0.834150 0.288275 18 8 0 -1.893855 0.439345 1.988258 19 6 0 -2.258406 -1.218738 -1.099246 20 1 0 -2.645078 -0.441632 -1.762088 21 1 0 -1.205466 -1.461685 -1.304300 22 1 0 -2.879483 -2.123012 -1.155448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339429 0.000000 3 C 2.398834 1.477789 0.000000 4 C 3.003738 2.410469 1.338826 0.000000 5 C 1.492995 2.462282 2.765158 2.985201 0.000000 6 H 1.089809 2.153456 3.433323 4.026728 2.186278 7 H 2.149462 1.088993 2.221709 3.172329 3.483218 8 H 3.097972 2.207788 1.094715 2.153758 3.334127 9 O 2.453042 3.404435 3.540074 3.302761 1.208518 10 O 2.307547 2.951729 2.958978 3.475521 1.374318 11 C 3.685256 4.335838 4.060636 4.302452 2.426978 12 H 4.279471 4.846366 4.605317 5.065796 3.247626 13 H 4.126545 4.549845 3.924798 3.927584 2.848850 14 H 4.007398 4.900209 4.801403 4.892717 2.620689 15 H 3.045612 2.632159 2.119169 1.094726 3.150617 16 C 4.197519 3.760062 2.469816 1.475554 3.725787 17 O 4.847071 4.693939 3.625975 2.435304 4.116443 18 O 4.961295 4.421709 2.985284 2.417302 4.460699 19 C 4.611823 4.706086 4.030386 2.796318 3.910473 20 H 4.677250 4.606320 4.039005 2.764166 4.309640 21 H 3.868872 4.238828 3.809040 2.807451 3.010173 22 H 5.610674 5.787218 5.093804 3.857406 4.774931 6 7 8 9 10 6 H 0.000000 7 H 2.569746 0.000000 8 H 4.101896 2.785205 0.000000 9 O 2.958649 4.410544 4.214466 0.000000 10 O 3.004598 3.939329 3.055612 2.268198 0.000000 11 C 4.320658 5.354933 4.017348 2.728448 1.453065 12 H 4.840168 5.774035 4.334761 3.741704 2.000425 13 H 4.931752 5.601090 3.837485 2.964146 2.078448 14 H 4.457601 5.926771 4.932266 2.535414 2.104914 15 H 3.904953 3.280443 3.116837 3.223660 4.006417 16 C 5.251495 4.573818 2.785704 3.794723 3.930315 17 O 5.808630 5.564965 4.089006 3.757647 4.518566 18 O 6.047325 5.184098 2.841888 4.663709 4.307302 19 C 5.399999 5.556963 4.774895 3.248149 4.700813 20 H 5.408876 5.294184 4.905512 3.773311 5.243920 21 H 4.577628 5.170741 4.590479 2.196665 3.906126 22 H 6.349976 6.650338 5.776869 3.947897 5.511374 11 12 13 14 15 11 C 0.000000 12 H 1.095968 0.000000 13 H 1.095409 1.814583 0.000000 14 H 1.094433 1.816136 1.805223 0.000000 15 H 4.876622 5.745322 4.587178 5.272571 0.000000 16 C 4.284516 5.047899 3.565371 4.900846 2.190455 17 O 4.606094 5.516038 3.810923 4.960320 2.629044 18 O 4.473726 5.039654 3.628788 5.245024 3.311157 19 C 4.904383 5.940958 4.334511 4.992797 2.423253 20 H 5.686272 6.704387 5.196999 5.819715 2.061605 21 H 4.129138 5.204613 3.745303 4.092000 2.451833 22 H 5.485828 6.530467 4.842968 5.445133 3.505998 16 17 18 19 20 16 C 0.000000 17 O 1.384854 0.000000 18 O 1.208170 2.187542 0.000000 19 C 2.466955 1.448535 3.523467 0.000000 20 H 2.793295 2.100026 3.924991 1.092140 0.000000 21 H 2.796120 2.097080 3.863772 1.099887 1.822789 22 H 3.289437 1.989838 4.173730 1.098457 1.802775 21 22 21 H 0.000000 22 H 1.806057 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1863764 0.7122408 0.6500578 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1136465879 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000271 -0.000258 0.000170 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.206245622601 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=1.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.81D-07 Max=6.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.47D-07 Max=9.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.30D-08 Max=2.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.41D-08 NDo= 69 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 0.001633277 0.000856366 0.000329278 2 6 0.000006329 -0.000160643 0.000121885 3 6 -0.000080637 -0.001233390 -0.000233099 4 6 -0.000362113 -0.000786921 -0.000152302 5 6 0.001845569 0.000489680 -0.000507037 6 1 0.000180640 0.000157836 0.000089712 7 1 -0.000089030 0.000004319 0.000036907 8 1 0.000006915 -0.000154310 -0.000009525 9 8 0.001727079 0.001480900 -0.001432264 10 8 0.002475610 -0.000782475 -0.000700587 11 6 -0.001041999 -0.000442855 -0.000542634 12 1 -0.000150831 -0.000140248 0.000017933 13 1 -0.000123184 0.000105203 -0.000149676 14 1 -0.000144285 -0.000066277 -0.000020461 15 1 -0.000049120 -0.000061895 -0.000006938 16 6 -0.001018926 0.000214713 0.000231299 17 8 -0.001889477 0.000175548 0.001201585 18 8 -0.002082921 0.001771763 0.000037145 19 6 -0.000705756 -0.001091205 0.001324540 20 1 -0.000092180 -0.000168126 0.000050345 21 1 -0.000043760 -0.000039207 0.000147046 22 1 -0.000001201 -0.000128777 0.000166847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475610 RMS 0.000809787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002916026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 8.97384 # OF POINTS ALONG THE PATH = 98 # 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 1.787692 1.001583 -1.296496 2 6 0 1.109883 2.055824 -0.824268 3 6 0 0.087557 1.781149 0.206876 4 6 0 -0.998562 1.089803 -0.159909 5 6 0 1.548966 -0.364265 -0.743216 6 1 0 2.554941 1.054942 -2.068508 7 1 0 1.258337 3.080373 -1.162395 8 1 0 0.342080 2.020788 1.244461 9 8 0 0.990991 -1.316875 -1.234889 10 8 0 2.080805 -0.387334 0.523795 11 6 0 2.006704 -1.627614 1.277318 12 1 0 2.762563 -1.477281 2.056544 13 1 0 0.999878 -1.717758 1.699300 14 1 0 2.242421 -2.483008 0.636586 15 1 0 -1.265949 0.984607 -1.216177 16 6 0 -1.793688 0.293106 0.794538 17 8 0 -2.422945 -0.833572 0.292116 18 8 0 -1.900528 0.445110 1.988353 19 6 0 -2.261364 -1.223470 -1.093574 20 1 0 -2.649863 -0.450104 -1.759756 21 1 0 -1.207486 -1.463779 -1.296822 22 1 0 -2.879596 -2.129865 -1.146920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339346 0.000000 3 C 2.399648 1.477787 0.000000 4 C 3.010452 2.412490 1.338710 0.000000 5 C 1.492866 2.460933 2.764271 2.990729 0.000000 6 H 1.089734 2.153622 3.434055 4.033776 2.186901 7 H 2.149318 1.089068 2.221174 3.171898 3.482199 8 H 3.095971 2.206896 1.094894 2.153209 3.331053 9 O 2.452300 3.399682 3.534491 3.302423 1.208530 10 O 2.308347 2.954485 2.962397 3.483085 1.374300 11 C 3.685805 4.334590 4.055692 4.299023 2.426547 12 H 4.282291 4.849047 4.603726 5.064449 3.248119 13 H 4.121924 4.540971 3.911778 3.915714 2.845931 14 H 4.010730 4.900789 4.796991 4.889105 2.621794 15 H 3.054744 2.635465 2.119324 1.094652 3.157039 16 C 4.207213 3.762769 2.469555 1.475778 3.737668 17 O 4.860138 4.698488 3.625830 2.435685 4.131372 18 O 4.970197 4.423551 2.985153 2.417478 4.473876 19 C 4.624596 4.710796 4.029433 2.796002 3.921683 20 H 4.691897 4.614163 4.042226 2.767240 4.320982 21 H 3.879317 4.240414 3.803656 2.803034 3.018847 22 H 5.622448 5.791376 5.092424 3.857297 4.784609 6 7 8 9 10 6 H 0.000000 7 H 2.569940 0.000000 8 H 4.099436 2.784817 0.000000 9 O 2.960807 4.405964 4.208118 0.000000 10 O 3.004164 3.942675 3.056399 2.268195 0.000000 11 C 4.323335 5.355128 4.010348 2.727530 1.453128 12 H 4.844720 5.778968 4.330670 3.741354 2.000524 13 H 4.929753 5.592688 3.823127 2.961461 2.078519 14 H 4.464560 5.929246 4.925951 2.535421 2.104921 15 H 3.915433 3.281333 3.116756 3.223499 4.013787 16 C 5.261939 4.573106 2.783670 3.803295 3.943095 17 O 5.823949 5.566543 4.086526 3.770979 4.531728 18 O 6.056502 5.181722 2.839969 4.674908 4.323066 19 C 5.416498 5.560224 4.771744 3.256763 4.708443 20 H 5.426829 5.300484 4.907377 3.779232 5.253357 21 H 4.592964 5.171815 4.582738 2.204250 3.909762 22 H 6.366044 6.653518 5.772852 3.956026 5.516637 11 12 13 14 15 11 C 0.000000 12 H 1.095954 0.000000 13 H 1.095397 1.814528 0.000000 14 H 1.094440 1.816127 1.805238 0.000000 15 H 4.873549 5.744607 4.575669 5.269321 0.000000 16 C 4.285467 5.048401 3.558957 4.901218 2.190812 17 O 4.606834 5.515166 3.804953 4.960336 2.630468 18 O 4.479756 5.044269 3.629587 5.250255 3.311006 19 C 4.899068 5.935276 4.322055 4.986378 2.425177 20 H 5.682778 6.701760 5.185809 5.814602 2.066178 21 H 4.121172 5.196782 3.730108 4.083963 2.450411 22 H 5.477693 6.520891 4.829195 5.435132 3.508360 16 17 18 19 20 16 C 0.000000 17 O 1.384844 0.000000 18 O 1.208186 2.187502 0.000000 19 C 2.466514 1.448539 3.523157 0.000000 20 H 2.794604 2.099695 3.925714 1.092165 0.000000 21 H 2.793576 2.097433 3.862194 1.099872 1.822717 22 H 3.289262 1.989908 4.173609 1.098457 1.802760 21 22 21 H 0.000000 22 H 1.806127 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1879623 0.7100275 0.6479647 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9586594926 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000261 -0.000265 0.000173 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.206561062954 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=1.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.79D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.47D-07 Max=9.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.31D-08 Max=2.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.42D-08 NDo= 69 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 0.001524979 0.000821928 0.000341693 2 6 0.000019080 -0.000145735 0.000177159 3 6 -0.000093665 -0.001149432 -0.000194480 4 6 -0.000327471 -0.000761387 -0.000155458 5 6 0.001746171 0.000458944 -0.000489453 6 1 0.000168176 0.000151971 0.000087674 7 1 -0.000079827 0.000004903 0.000042969 8 1 -0.000000378 -0.000140330 -0.000006360 9 8 0.001679469 0.001385696 -0.001391190 10 8 0.002355368 -0.000774702 -0.000684842 11 6 -0.000954683 -0.000438253 -0.000563537 12 1 -0.000140294 -0.000134758 0.000011437 13 1 -0.000111651 0.000097237 -0.000144796 14 1 -0.000134768 -0.000062876 -0.000025363 15 1 -0.000039971 -0.000064286 -0.000008487 16 6 -0.000983635 0.000225784 0.000201918 17 8 -0.001811064 0.000180455 0.001155083 18 8 -0.002023049 0.001773902 -0.000008864 19 6 -0.000665075 -0.001091938 0.001296641 20 1 -0.000088529 -0.000169247 0.000048548 21 1 -0.000041187 -0.000040103 0.000143474 22 1 0.000002002 -0.000127774 0.000166232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355368 RMS 0.000778770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002950708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 9.14981 # OF POINTS ALONG THE PATH = 99 # 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 1.794372 1.005131 -1.294945 2 6 0 1.109946 2.055263 -0.823325 3 6 0 0.087094 1.776148 0.206089 4 6 0 -0.999951 1.086435 -0.160632 5 6 0 1.556622 -0.362244 -0.745380 6 1 0 2.563991 1.062915 -2.064177 7 1 0 1.254302 3.080950 -1.160028 8 1 0 0.341898 2.013631 1.244282 9 8 0 0.996573 -1.312362 -1.239540 10 8 0 2.088574 -0.389870 0.521480 11 6 0 2.002619 -1.629625 1.274724 12 1 0 2.755831 -1.484419 2.057458 13 1 0 0.993288 -1.712968 1.692061 14 1 0 2.235536 -2.486590 0.635054 15 1 0 -1.267850 0.981099 -1.216679 16 6 0 -1.798039 0.294139 0.795335 17 8 0 -2.428941 -0.832956 0.295962 18 8 0 -1.907280 0.451113 1.988307 19 6 0 -2.264262 -1.228390 -1.087794 20 1 0 -2.654653 -0.458943 -1.757440 21 1 0 -1.209446 -1.466009 -1.289228 22 1 0 -2.879566 -2.136953 -1.138092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339268 0.000000 3 C 2.400493 1.477777 0.000000 4 C 3.016872 2.414427 1.338602 0.000000 5 C 1.492737 2.459662 2.763607 2.996108 0.000000 6 H 1.089666 2.153768 3.434797 4.040510 2.187487 7 H 2.149162 1.089147 2.220621 3.171520 3.481223 8 H 3.094256 2.206044 1.095065 2.152681 3.328527 9 O 2.451597 3.395142 3.529290 3.302178 1.208541 10 O 2.309109 2.957176 2.965978 3.490521 1.374289 11 C 3.686259 4.333252 4.050988 4.295655 2.426105 12 H 4.284958 4.851515 4.602284 5.063112 3.248581 13 H 4.117281 4.532146 3.899132 3.904117 2.843047 14 H 4.013930 4.901250 4.792780 4.885488 2.622854 15 H 3.063316 2.638649 2.119491 1.094578 3.162963 16 C 4.216656 3.765368 2.469268 1.475991 3.749452 17 O 4.872979 4.703014 3.625732 2.436094 4.146164 18 O 4.978845 4.425181 2.984886 2.417606 4.487004 19 C 4.637244 4.715676 4.028679 2.795805 3.932761 20 H 4.706510 4.622338 4.045769 2.770564 4.332257 21 H 3.889664 4.242169 3.798495 2.798675 3.027408 22 H 5.634091 5.795684 5.091193 3.857279 4.794118 6 7 8 9 10 6 H 0.000000 7 H 2.570065 0.000000 8 H 4.097250 2.784305 0.000000 9 O 2.962898 4.401583 4.202404 0.000000 10 O 3.003702 3.945893 3.057799 2.268181 0.000000 11 C 4.325871 5.355138 4.004027 2.726592 1.453188 12 H 4.849081 5.783545 4.327202 3.740960 2.000624 13 H 4.927673 5.584281 3.809508 2.958848 2.078581 14 H 4.471321 5.931495 4.920265 2.535338 2.104930 15 H 3.925297 3.282352 3.116687 3.223058 4.020738 16 C 5.272109 4.572367 2.781642 3.812010 3.955834 17 O 5.839003 5.568200 4.084105 3.784408 4.544791 18 O 6.065409 5.179156 2.837928 4.686278 4.338857 19 C 5.432810 5.563804 4.768789 3.265444 4.715936 20 H 5.444666 5.307323 4.909508 3.785234 5.262741 21 H 4.608126 5.173160 4.575285 2.211922 3.913269 22 H 6.381935 6.657015 5.768958 3.964176 5.521674 11 12 13 14 15 11 C 0.000000 12 H 1.095941 0.000000 13 H 1.095385 1.814472 0.000000 14 H 1.094448 1.816119 1.805252 0.000000 15 H 4.870209 5.743584 4.564155 5.265690 0.000000 16 C 4.286687 5.049153 3.553041 4.901823 2.191167 17 O 4.607752 5.514447 3.799364 4.960527 2.631922 18 O 4.486199 5.049323 3.631019 5.255884 3.310844 19 C 4.893747 5.929544 4.309761 4.979905 2.427198 20 H 5.679322 6.699133 5.174853 5.809416 2.071078 21 H 4.113148 5.188841 3.714985 4.075825 2.448880 22 H 5.469442 6.511147 4.815447 5.424993 3.510847 16 17 18 19 20 16 C 0.000000 17 O 1.384830 0.000000 18 O 1.208203 2.187463 0.000000 19 C 2.466097 1.448540 3.522863 0.000000 20 H 2.795994 2.099355 3.926498 1.092190 0.000000 21 H 2.791051 2.097797 3.860643 1.099852 1.822642 22 H 3.289080 1.989970 4.173463 1.098460 1.802746 21 22 21 H 0.000000 22 H 1.806186 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1895282 0.7078445 0.6458582 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8035051555 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000250 -0.000273 0.000176 Rot= 1.000000 0.000001 -0.000002 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.206864098054 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.24D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=6.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.47D-07 Max=9.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.32D-08 Max=2.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.43D-08 NDo= 69 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 0.001425041 0.000788085 0.000352699 2 6 0.000030701 -0.000131670 0.000224675 3 6 -0.000104776 -0.001069711 -0.000160312 4 6 -0.000294351 -0.000737762 -0.000157012 5 6 0.001650683 0.000430163 -0.000471769 6 1 0.000156799 0.000146103 0.000085856 7 1 -0.000071340 0.000005440 0.000048092 8 1 -0.000006908 -0.000127024 -0.000003634 9 8 0.001630362 0.001297842 -0.001352463 10 8 0.002234154 -0.000764762 -0.000666437 11 6 -0.000867532 -0.000435962 -0.000581760 12 1 -0.000129558 -0.000129583 0.000005255 13 1 -0.000100473 0.000088944 -0.000139556 14 1 -0.000125164 -0.000059675 -0.000030101 15 1 -0.000031473 -0.000066627 -0.000009746 16 6 -0.000949365 0.000235290 0.000175696 17 8 -0.001734004 0.000183754 0.001110546 18 8 -0.001968462 0.001772723 -0.000051132 19 6 -0.000625719 -0.001088779 0.001268918 20 1 -0.000084645 -0.000169662 0.000046999 21 1 -0.000038741 -0.000040929 0.000139960 22 1 0.000004772 -0.000126199 0.000165225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234154 RMS 0.000749074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002976340 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 9.32578 # OF POINTS ALONG THE PATH = 100 # 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 1.800870 1.008673 -1.293282 2 6 0 1.110065 2.054741 -0.822140 3 6 0 0.086563 1.771307 0.205421 4 6 0 -1.001243 1.083038 -0.161389 5 6 0 1.564149 -0.360274 -0.747549 6 1 0 2.572798 1.070889 -2.059763 7 1 0 1.250556 3.081556 -1.157298 8 1 0 0.341359 2.006903 1.244220 9 8 0 1.002208 -1.307963 -1.244247 10 8 0 2.096232 -0.392473 0.519142 11 6 0 1.998773 -1.631710 1.271945 12 1 0 2.749404 -1.491567 2.058055 13 1 0 0.987091 -1.708438 1.684801 14 1 0 2.228899 -2.490130 0.633204 15 1 0 -1.269368 0.977323 -1.217264 16 6 0 -1.802407 0.295255 0.796045 17 8 0 -2.434913 -0.832306 0.299813 18 8 0 -1.914124 0.457352 1.988120 19 6 0 -2.267095 -1.233487 -1.081909 20 1 0 -2.659426 -0.468127 -1.755133 21 1 0 -1.211346 -1.468377 -1.281521 22 1 0 -2.879402 -2.144251 -1.128977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339196 0.000000 3 C 2.401368 1.477759 0.000000 4 C 3.023003 2.416283 1.338502 0.000000 5 C 1.492607 2.458466 2.763159 3.001328 0.000000 6 H 1.089603 2.153894 3.435550 4.046941 2.188037 7 H 2.148996 1.089228 2.220053 3.171200 3.480292 8 H 3.092822 2.205230 1.095230 2.152172 3.326542 9 O 2.450932 3.390809 3.524464 3.302011 1.208553 10 O 2.309833 2.959801 2.969703 3.497801 1.374283 11 C 3.686621 4.331849 4.046547 4.292365 2.425655 12 H 4.287467 4.853788 4.601013 5.061806 3.249010 13 H 4.112652 4.523427 3.886920 3.892843 2.840223 14 H 4.016987 4.901599 4.788784 4.881878 2.623864 15 H 3.071339 2.641714 2.119668 1.094503 3.168378 16 C 4.225856 3.767865 2.468962 1.476193 3.761130 17 O 4.885593 4.707515 3.625680 2.436526 4.160803 18 O 4.987257 4.426616 2.984500 2.417690 4.500087 19 C 4.649764 4.720714 4.028116 2.795716 3.943695 20 H 4.721069 4.630811 4.049605 2.774113 4.343438 21 H 3.899918 4.244095 3.793563 2.794379 3.035852 22 H 5.645606 5.800132 5.090104 3.857343 4.803458 6 7 8 9 10 6 H 0.000000 7 H 2.570126 0.000000 8 H 4.095331 2.783668 0.000000 9 O 2.964921 4.397399 4.197323 0.000000 10 O 3.003213 3.948987 3.059792 2.268159 0.000000 11 C 4.328258 5.354991 3.998412 2.725651 1.453244 12 H 4.853225 5.787788 4.324384 3.740535 2.000723 13 H 4.925533 5.575929 3.796688 2.956337 2.078634 14 H 4.477856 5.933527 4.915227 2.535175 2.104941 15 H 3.934564 3.283506 3.116629 3.222316 4.027246 16 C 5.282013 4.571609 2.779628 3.820859 3.968506 17 O 5.853795 5.569935 4.081752 3.797917 4.557723 18 O 6.074063 5.176418 2.835789 4.697821 4.354659 19 C 5.448937 5.567689 4.766030 3.274178 4.723272 20 H 5.462375 5.314661 4.911884 3.791292 5.272034 21 H 4.623124 5.174774 4.568132 2.219672 3.916635 22 H 6.397653 6.660812 5.765192 3.972349 5.526477 11 12 13 14 15 11 C 0.000000 12 H 1.095927 0.000000 13 H 1.095371 1.814414 0.000000 14 H 1.094456 1.816110 1.805266 0.000000 15 H 4.866617 5.742269 4.552681 5.261686 0.000000 16 C 4.288199 5.050187 3.547672 4.902685 2.191519 17 O 4.608868 5.513908 3.794195 4.960915 2.633397 18 O 4.493089 5.054866 3.633139 5.261947 3.310674 19 C 4.888440 5.923786 4.297673 4.973402 2.429293 20 H 5.675910 6.696513 5.164166 5.804169 2.076269 21 H 4.105086 5.180816 3.699976 4.067609 2.447232 22 H 5.461109 6.501278 4.801775 5.414762 3.513435 16 17 18 19 20 16 C 0.000000 17 O 1.384812 0.000000 18 O 1.208222 2.187423 0.000000 19 C 2.465705 1.448539 3.522585 0.000000 20 H 2.797453 2.099009 3.927331 1.092214 0.000000 21 H 2.788553 2.098170 3.859129 1.099829 1.822565 22 H 3.288892 1.990027 4.173295 1.098465 1.802734 21 22 21 H 0.000000 22 H 1.806234 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1910709 0.7056922 0.6437388 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6481462664 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000237 -0.000280 0.000178 Rot= 1.000000 0.000001 -0.000004 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.207155291480 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.24D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=6.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.47D-07 Max=9.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.32D-08 Max=2.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.44D-08 NDo= 69 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 0.001332489 0.000754911 0.000362286 2 6 0.000041156 -0.000118363 0.000265237 3 6 -0.000114178 -0.000993973 -0.000130046 4 6 -0.000262672 -0.000715810 -0.000157111 5 6 0.001559024 0.000403238 -0.000454014 6 1 0.000146367 0.000140258 0.000084193 7 1 -0.000063531 0.000005932 0.000052365 8 1 -0.000012749 -0.000114369 -0.000001303 9 8 0.001580349 0.001216616 -0.001315628 10 8 0.002113042 -0.000752811 -0.000645885 11 6 -0.000781170 -0.000435866 -0.000597520 12 1 -0.000118722 -0.000124750 -0.000000607 13 1 -0.000089711 0.000080410 -0.000134043 14 1 -0.000115551 -0.000056680 -0.000034669 15 1 -0.000023574 -0.000068902 -0.000010725 16 6 -0.000916060 0.000243380 0.000152289 17 8 -0.001658386 0.000185630 0.001067861 18 8 -0.001918507 0.001768611 -0.000090089 19 6 -0.000587749 -0.001082195 0.001241374 20 1 -0.000080558 -0.000169431 0.000045661 21 1 -0.000036419 -0.000041718 0.000136513 22 1 0.000007110 -0.000124119 0.000163860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113042 RMS 0.000720653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002994285 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 9.50174 # OF POINTS ALONG THE PATH = 101 # 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 1.807194 1.012203 -1.291508 2 6 0 1.110240 2.054259 -0.820726 3 6 0 0.085969 1.766632 0.204866 4 6 0 -1.002434 1.079608 -0.162175 5 6 0 1.571542 -0.358352 -0.749718 6 1 0 2.581374 1.078853 -2.055259 7 1 0 1.247093 3.082194 -1.154227 8 1 0 0.340473 2.000617 1.244266 9 8 0 1.007886 -1.303672 -1.249011 10 8 0 2.103759 -0.395138 0.516790 11 6 0 1.995188 -1.633882 1.268983 12 1 0 2.743321 -1.498732 2.058324 13 1 0 0.981314 -1.704210 1.677542 14 1 0 2.222543 -2.493631 0.631023 15 1 0 -1.270501 0.973269 -1.217924 16 6 0 -1.806791 0.296452 0.796671 17 8 0 -2.440853 -0.831626 0.303668 18 8 0 -1.921070 0.463823 1.987793 19 6 0 -2.269860 -1.238751 -1.075921 20 1 0 -2.664161 -0.477632 -1.752829 21 1 0 -1.213186 -1.470889 -1.273702 22 1 0 -2.879117 -2.151733 -1.119588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339127 0.000000 3 C 2.402272 1.477735 0.000000 4 C 3.028853 2.418062 1.338410 0.000000 5 C 1.492478 2.457343 2.762918 3.006376 0.000000 6 H 1.089547 2.154002 3.436313 4.053079 2.188551 7 H 2.148818 1.089313 2.219470 3.170944 3.479404 8 H 3.091663 2.204453 1.095388 2.151682 3.325093 9 O 2.450301 3.386680 3.520007 3.301913 1.208565 10 O 2.310520 2.962360 2.973554 3.504898 1.374282 11 C 3.686899 4.330405 4.042395 4.289171 2.425203 12 H 4.289813 4.855886 4.599938 5.060547 3.249405 13 H 4.108069 4.514870 3.875198 3.881940 2.837480 14 H 4.019890 4.901846 4.785018 4.878287 2.624817 15 H 3.078821 2.644661 2.119851 1.094429 3.173270 16 C 4.234818 3.770269 2.468644 1.476384 3.772695 17 O 4.897978 4.711990 3.625677 2.436980 4.175275 18 O 4.995446 4.427878 2.984014 2.417735 4.513123 19 C 4.662150 4.725898 4.027738 2.795727 3.954476 20 H 4.735551 4.639546 4.053703 2.777862 4.354497 21 H 3.910085 4.246194 3.788866 2.790151 3.044176 22 H 5.656992 5.804709 5.089154 3.857479 4.812628 6 7 8 9 10 6 H 0.000000 7 H 2.570125 0.000000 8 H 4.093672 2.782901 0.000000 9 O 2.966870 4.393406 4.192874 0.000000 10 O 3.002699 3.951963 3.062358 2.268132 0.000000 11 C 4.330488 5.354715 3.993529 2.724720 1.453296 12 H 4.857132 5.791724 4.322246 3.740087 2.000821 13 H 4.923355 5.567694 3.784725 2.953955 2.078676 14 H 4.484140 5.935355 4.910857 2.534941 2.104954 15 H 3.943250 3.284798 3.116579 3.221253 4.033287 16 C 5.291658 4.570839 2.777637 3.829833 3.981084 17 O 5.868324 5.571749 4.079473 3.811488 4.570496 18 O 6.082477 5.173530 2.833574 4.709535 4.370458 19 C 5.464875 5.571862 4.763467 3.282955 4.730428 20 H 5.479941 5.322461 4.914481 3.797382 5.281197 21 H 4.637963 5.176660 4.561291 2.227495 3.919850 22 H 6.413199 6.664893 5.761560 3.980547 5.531041 11 12 13 14 15 11 C 0.000000 12 H 1.095914 0.000000 13 H 1.095357 1.814356 0.000000 14 H 1.094464 1.816101 1.805280 0.000000 15 H 4.862785 5.740676 4.541287 5.257315 0.000000 16 C 4.290025 5.051532 3.542896 4.903829 2.191867 17 O 4.610196 5.513575 3.789480 4.961520 2.634884 18 O 4.500459 5.060942 3.635994 5.268480 3.310498 19 C 4.883169 5.918029 4.285830 4.966897 2.431443 20 H 5.672548 6.693908 5.153778 5.798869 2.081712 21 H 4.097009 5.172728 3.685119 4.059337 2.445466 22 H 5.452733 6.491329 4.788229 5.404486 3.516099 16 17 18 19 20 16 C 0.000000 17 O 1.384791 0.000000 18 O 1.208240 2.187382 0.000000 19 C 2.465336 1.448536 3.522323 0.000000 20 H 2.798971 2.098656 3.928203 1.092237 0.000000 21 H 2.786091 2.098551 3.857662 1.099802 1.822485 22 H 3.288698 1.990079 4.173105 1.098470 1.802724 21 22 21 H 0.000000 22 H 1.806274 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1925874 0.7035712 0.6416071 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4925526272 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000223 -0.000288 0.000180 Rot= 1.000000 0.000000 -0.000005 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.207435188196 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=6.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.46D-07 Max=9.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.33D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.44D-08 NDo= 69 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 0.001246484 0.000722479 0.000370456 2 6 0.000050418 -0.000105736 0.000299596 3 6 -0.000122081 -0.000921982 -0.000103190 4 6 -0.000232389 -0.000695322 -0.000155903 5 6 0.001471127 0.000378059 -0.000436231 6 1 0.000136759 0.000134457 0.000082632 7 1 -0.000056359 0.000006379 0.000055876 8 1 -0.000017970 -0.000102340 0.000000672 9 8 0.001529935 0.001141350 -0.001280275 10 8 0.001993022 -0.000739041 -0.000623664 11 6 -0.000696178 -0.000437799 -0.000611039 12 1 -0.000107884 -0.000120275 -0.000006139 13 1 -0.000079413 0.000071720 -0.000128342 14 1 -0.000105998 -0.000053895 -0.000039058 15 1 -0.000016226 -0.000071090 -0.000011435 16 6 -0.000883689 0.000250196 0.000131403 17 8 -0.001584310 0.000186257 0.001026927 18 8 -0.001872573 0.001761903 -0.000126123 19 6 -0.000551190 -0.001072612 0.001214022 20 1 -0.000076299 -0.000168611 0.000044503 21 1 -0.000034215 -0.000042491 0.000133141 22 1 0.000009027 -0.000121604 0.000162170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993022 RMS 0.000693473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003006092 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 9.67771 # OF POINTS ALONG THE PATH = 102 # 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 1.813348 1.015718 -1.289624 2 6 0 1.110467 2.053816 -0.819098 3 6 0 0.085314 1.762125 0.204417 4 6 0 -1.003522 1.076144 -0.162983 5 6 0 1.578794 -0.356479 -0.751885 6 1 0 2.589732 1.086791 -2.050662 7 1 0 1.243904 3.082862 -1.150839 8 1 0 0.339251 1.994785 1.244413 9 8 0 1.013600 -1.299485 -1.253834 10 8 0 2.111133 -0.397858 0.514435 11 6 0 1.991884 -1.636154 1.265841 12 1 0 2.737619 -1.505922 2.058255 13 1 0 0.975978 -1.700323 1.670306 14 1 0 2.216497 -2.497092 0.628500 15 1 0 -1.271249 0.968926 -1.218655 16 6 0 -1.811188 0.297727 0.797217 17 8 0 -2.446751 -0.830918 0.307525 18 8 0 -1.928125 0.470524 1.987326 19 6 0 -2.272551 -1.244171 -1.069832 20 1 0 -2.668835 -0.487433 -1.750521 21 1 0 -1.214965 -1.473551 -1.265771 22 1 0 -2.878726 -2.159374 -1.109939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339061 0.000000 3 C 2.403203 1.477703 0.000000 4 C 3.034423 2.419768 1.338325 0.000000 5 C 1.492348 2.456292 2.762875 3.011240 0.000000 6 H 1.089496 2.154092 3.437087 4.058930 2.189029 7 H 2.148630 1.089400 2.218873 3.170757 3.478560 8 H 3.090773 2.203710 1.095539 2.151210 3.324171 9 O 2.449702 3.382752 3.515916 3.301870 1.208576 10 O 2.311169 2.964852 2.977513 3.511787 1.374286 11 C 3.687099 4.328943 4.038555 4.286088 2.424753 12 H 4.291997 4.857831 4.599083 5.059357 3.249766 13 H 4.103565 4.506526 3.864021 3.871451 2.834838 14 H 4.022631 4.902001 4.781497 4.874729 2.625710 15 H 3.085768 2.647490 2.120037 1.094356 3.177628 16 C 4.243546 3.772585 2.468318 1.476565 3.784135 17 O 4.910132 4.716437 3.625721 2.437452 4.189565 18 O 5.003425 4.428981 2.983443 2.417746 4.526112 19 C 4.674396 4.731216 4.027537 2.795832 3.965091 20 H 4.749932 4.648508 4.058033 2.781783 4.365407 21 H 3.920167 4.248467 3.784412 2.786000 3.052379 22 H 5.668250 5.809408 5.088341 3.857679 4.821630 6 7 8 9 10 6 H 0.000000 7 H 2.570064 0.000000 8 H 4.092265 2.782003 0.000000 9 O 2.968743 4.389602 4.189057 0.000000 10 O 3.002159 3.954824 3.065481 2.268102 0.000000 11 C 4.332556 5.354337 3.989407 2.723812 1.453344 12 H 4.860785 5.795377 4.320816 3.739624 2.000917 13 H 4.921159 5.559631 3.773676 2.951725 2.078708 14 H 4.490149 5.936992 4.907175 2.534641 2.104970 15 H 3.951367 3.286232 3.116536 3.219854 4.038837 16 C 5.301051 4.570065 2.775677 3.838923 3.993546 17 O 5.882586 5.573638 4.077274 3.825105 4.583085 18 O 6.090662 5.170509 2.831305 4.721419 4.386241 19 C 5.480621 5.576310 4.761101 3.291764 4.737387 20 H 5.497344 5.330680 4.917278 3.803479 5.290194 21 H 4.652647 5.178817 4.554774 2.235384 3.922904 22 H 6.428575 6.669242 5.758071 3.988774 5.535361 11 12 13 14 15 11 C 0.000000 12 H 1.095901 0.000000 13 H 1.095342 1.814297 0.000000 14 H 1.094473 1.816091 1.805294 0.000000 15 H 4.858724 5.738818 4.530013 5.252584 0.000000 16 C 4.292186 5.053218 3.538755 4.905276 2.192210 17 O 4.611752 5.513472 3.785249 4.962363 2.636374 18 O 4.508337 5.067597 3.639629 5.275514 3.310318 19 C 4.877954 5.912296 4.274269 4.960413 2.433630 20 H 5.669242 6.691326 5.143717 5.793526 2.087370 21 H 4.088934 5.164602 3.670450 4.051028 2.443580 22 H 5.444349 6.481341 4.774855 5.394212 3.518815 16 17 18 19 20 16 C 0.000000 17 O 1.384766 0.000000 18 O 1.208260 2.187339 0.000000 19 C 2.464991 1.448530 3.522077 0.000000 20 H 2.800537 2.098299 3.929101 1.092260 0.000000 21 H 2.783672 2.098937 3.856251 1.099771 1.822402 22 H 3.288499 1.990126 4.172895 1.098477 1.802716 21 22 21 H 0.000000 22 H 1.806305 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1940744 0.7014823 0.6394639 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3367045438 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000208 -0.000296 0.000182 Rot= 1.000000 0.000000 -0.000007 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.207704320019 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.76D-07 Max=6.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.46D-07 Max=9.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.33D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.45D-08 NDo= 69 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 0.001166301 0.000690844 0.000377234 2 6 0.000058486 -0.000093727 0.000328442 3 6 -0.000128696 -0.000853533 -0.000079314 4 6 -0.000203476 -0.000676094 -0.000153531 5 6 0.001386937 0.000354522 -0.000418472 6 1 0.000127871 0.000128724 0.000081130 7 1 -0.000049787 0.000006785 0.000058706 8 1 -0.000022635 -0.000090919 0.000002324 9 8 0.001479543 0.001071452 -0.001246046 10 8 0.001874997 -0.000723684 -0.000600212 11 6 -0.000613085 -0.000441561 -0.000622521 12 1 -0.000097133 -0.000116164 -0.000011341 13 1 -0.000069614 0.000062957 -0.000122532 14 1 -0.000096572 -0.000051317 -0.000043258 15 1 -0.000009391 -0.000073175 -0.000011890 16 6 -0.000852237 0.000255871 0.000112768 17 8 -0.001511886 0.000185803 0.000987658 18 8 -0.001830096 0.001752882 -0.000159562 19 6 -0.000516052 -0.001060422 0.001186883 20 1 -0.000071902 -0.000167259 0.000043493 21 1 -0.000032120 -0.000043262 0.000129856 22 1 0.000010545 -0.000118722 0.000160184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874997 RMS 0.000667511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003014320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 9.85367 # OF POINTS ALONG THE PATH = 103 # 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 1.819334 1.019212 -1.287633 2 6 0 1.110746 2.053415 -0.817268 3 6 0 0.084600 1.757791 0.204069 4 6 0 -1.004501 1.072642 -0.163809 5 6 0 1.585898 -0.354653 -0.754043 6 1 0 2.597877 1.094692 -2.045972 7 1 0 1.240984 3.083561 -1.147154 8 1 0 0.337702 1.989419 1.244652 9 8 0 1.019341 -1.295399 -1.258714 10 8 0 2.118338 -0.400626 0.512084 11 6 0 1.988879 -1.638537 1.262520 12 1 0 2.732328 -1.513147 2.057840 13 1 0 0.971103 -1.696815 1.663113 14 1 0 2.210788 -2.500516 0.625623 15 1 0 -1.271611 0.964287 -1.219447 16 6 0 -1.815595 0.299078 0.797688 17 8 0 -2.452601 -0.830186 0.311385 18 8 0 -1.935299 0.477451 1.986719 19 6 0 -2.275167 -1.249736 -1.063646 20 1 0 -2.673425 -0.497505 -1.748204 21 1 0 -1.216683 -1.476370 -1.257732 22 1 0 -2.878244 -2.167147 -1.100046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338999 0.000000 3 C 2.404158 1.477667 0.000000 4 C 3.039718 2.421404 1.338247 0.000000 5 C 1.492219 2.455313 2.763023 3.015910 0.000000 6 H 1.089451 2.154164 3.437870 4.064499 2.189472 7 H 2.148432 1.089489 2.218264 3.170641 3.477761 8 H 3.090146 2.202999 1.095684 2.150756 3.323770 9 O 2.449133 3.379022 3.512185 3.301874 1.208587 10 O 2.311780 2.967279 2.981565 3.518447 1.374294 11 C 3.687229 4.327488 4.035051 4.283133 2.424309 12 H 4.294018 4.859644 4.598474 5.058252 3.250091 13 H 4.099171 4.498446 3.853440 3.861417 2.832316 14 H 4.025205 4.902073 4.778238 4.871215 2.626536 15 H 3.092186 2.650203 2.120226 1.094286 3.181440 16 C 4.252043 3.774818 2.467989 1.476736 3.795443 17 O 4.922049 4.720853 3.625814 2.437940 4.203657 18 O 5.011203 4.429943 2.982801 2.417727 4.539053 19 C 4.686495 4.736656 4.027508 2.796021 3.975531 20 H 4.764183 4.657659 4.062565 2.785853 4.376139 21 H 3.930169 4.250919 3.780211 2.781932 3.060459 22 H 5.679376 5.814219 5.087661 3.857937 4.830467 6 7 8 9 10 6 H 0.000000 7 H 2.569948 0.000000 8 H 4.091104 2.780971 0.000000 9 O 2.970537 4.385985 4.185870 0.000000 10 O 3.001597 3.957573 3.069143 2.268070 0.000000 11 C 4.334459 5.353885 3.986072 2.722934 1.453388 12 H 4.864172 5.798777 4.320125 3.739154 2.001011 13 H 4.918965 5.551795 3.763592 2.949667 2.078730 14 H 4.495862 5.938449 4.904199 2.534281 2.104988 15 H 3.958926 3.287808 3.116500 3.218103 4.043877 16 C 5.310192 4.569292 2.773755 3.848118 4.005869 17 O 5.896576 5.575600 4.075162 3.838752 4.595463 18 O 6.098628 5.167373 2.829001 4.733469 4.401993 19 C 5.496168 5.581017 4.758933 3.300594 4.744133 20 H 5.514561 5.339278 4.920250 3.809561 5.298988 21 H 4.667178 5.181247 4.548596 2.243335 3.925791 22 H 6.443778 6.673843 5.754733 3.997035 5.539439 11 12 13 14 15 11 C 0.000000 12 H 1.095889 0.000000 13 H 1.095326 1.814237 0.000000 14 H 1.094481 1.816080 1.805308 0.000000 15 H 4.854446 5.736708 4.518892 5.247499 0.000000 16 C 4.294699 5.055269 3.535285 4.907045 2.192546 17 O 4.613549 5.513622 3.781529 4.963460 2.637862 18 O 4.516751 5.074868 3.644081 5.283077 3.310134 19 C 4.872812 5.906612 4.263023 4.953975 2.435836 20 H 5.665994 6.688772 5.134006 5.788147 2.093203 21 H 4.080881 5.156458 3.656000 4.042704 2.441575 22 H 5.435994 6.471358 4.761694 5.383987 3.521562 16 17 18 19 20 16 C 0.000000 17 O 1.384740 0.000000 18 O 1.208280 2.187295 0.000000 19 C 2.464670 1.448522 3.521847 0.000000 20 H 2.802139 2.097939 3.930015 1.092282 0.000000 21 H 2.781306 2.099327 3.854904 1.099737 1.822316 22 H 3.288295 1.990169 4.172668 1.098485 1.802710 21 22 21 H 0.000000 22 H 1.806328 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1955284 0.6994264 0.6373098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1805959926 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000192 -0.000304 0.000183 Rot= 1.000000 0.000000 -0.000008 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.207963209197 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.75D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.46D-07 Max=9.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.34D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.45D-08 NDo= 69 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 0.001091324 0.000660059 0.000382662 2 6 0.000065362 -0.000082285 0.000352408 3 6 -0.000134215 -0.000788450 -0.000058045 4 6 -0.000175938 -0.000657944 -0.000150131 5 6 0.001306417 0.000332521 -0.000400792 6 1 0.000119619 0.000123080 0.000079653 7 1 -0.000043777 0.000007153 0.000060930 8 1 -0.000026805 -0.000080087 0.000003685 9 8 0.001429515 0.001006400 -0.001212643 10 8 0.001759770 -0.000706985 -0.000575928 11 6 -0.000532359 -0.000446924 -0.000632164 12 1 -0.000086555 -0.000112414 -0.000016213 13 1 -0.000060338 0.000054201 -0.000116689 14 1 -0.000087334 -0.000048939 -0.000047258 15 1 -0.000003034 -0.000075142 -0.000012098 16 6 -0.000821702 0.000260522 0.000096139 17 8 -0.001441231 0.000184428 0.000949980 18 8 -0.001790560 0.001741793 -0.000190685 19 6 -0.000482321 -0.001045983 0.001159984 20 1 -0.000067401 -0.000165430 0.000042606 21 1 -0.000030125 -0.000044037 0.000126665 22 1 0.000011686 -0.000115538 0.000157933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790560 RMS 0.000642750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003021620 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 10.02964 # OF POINTS ALONG THE PATH = 104 # 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 1.825155 1.022683 -1.285538 2 6 0 1.111072 2.053057 -0.815250 3 6 0 0.083831 1.753636 0.203818 4 6 0 -1.005370 1.069101 -0.164646 5 6 0 1.592847 -0.352874 -0.756188 6 1 0 2.605816 1.102542 -2.041188 7 1 0 1.238323 3.084293 -1.143195 8 1 0 0.335834 1.984531 1.244976 9 8 0 1.025101 -1.291412 -1.263649 10 8 0 2.125356 -0.403437 0.509747 11 6 0 1.986189 -1.641043 1.259022 12 1 0 2.727480 -1.520416 2.057073 13 1 0 0.966704 -1.693721 1.655982 14 1 0 2.205440 -2.503904 0.622384 15 1 0 -1.271588 0.959345 -1.220294 16 6 0 -1.820008 0.300504 0.798086 17 8 0 -2.458392 -0.829432 0.315245 18 8 0 -1.942597 0.484601 1.985970 19 6 0 -2.277702 -1.255434 -1.057365 20 1 0 -2.677907 -0.507823 -1.745873 21 1 0 -1.218339 -1.479351 -1.249585 22 1 0 -2.877685 -2.175026 -1.089925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338938 0.000000 3 C 2.405137 1.477625 0.000000 4 C 3.044737 2.422969 1.338176 0.000000 5 C 1.492091 2.454404 2.763354 3.020376 0.000000 6 H 1.089412 2.154220 3.438661 4.069791 2.189879 7 H 2.148224 1.089581 2.217643 3.170602 3.477007 8 H 3.089778 2.202321 1.095823 2.150320 3.323884 9 O 2.448592 3.375489 3.508813 3.301915 1.208597 10 O 2.312355 2.969639 2.985696 3.524858 1.374305 11 C 3.687297 4.326062 4.031906 4.280320 2.423875 12 H 4.295881 4.861350 4.598136 5.057253 3.250382 13 H 4.094915 4.490676 3.843502 3.851875 2.829928 14 H 4.027605 4.902074 4.775256 4.867759 2.627291 15 H 3.098078 2.652797 2.120414 1.094217 3.184698 16 C 4.260310 3.776973 2.467661 1.476899 3.806607 17 O 4.933722 4.725234 3.625956 2.438441 4.217537 18 O 5.018790 4.430777 2.982101 2.417682 4.551940 19 C 4.698438 4.742206 4.027645 2.796290 3.985784 20 H 4.778276 4.666961 4.067270 2.790044 4.386665 21 H 3.940092 4.253552 3.776273 2.777959 3.068413 22 H 5.690369 5.819133 5.087114 3.858246 4.839140 6 7 8 9 10 6 H 0.000000 7 H 2.569779 0.000000 8 H 4.090183 2.779805 0.000000 9 O 2.972246 4.382552 4.183311 0.000000 10 O 3.001014 3.960215 3.073328 2.268037 0.000000 11 C 4.336195 5.353386 3.983548 2.722095 1.453427 12 H 4.867285 5.801952 4.320200 3.738680 2.001103 13 H 4.916792 5.544238 3.754525 2.947797 2.078741 14 H 4.501263 5.939741 4.901949 2.533862 2.105009 15 H 3.965935 3.289529 3.116468 3.215986 4.048388 16 C 5.319085 4.568527 2.771879 3.857408 4.018031 17 O 5.910289 5.577633 4.073143 3.852409 4.607609 18 O 6.106384 5.164138 2.826679 4.745680 4.417702 19 C 5.511507 5.585967 4.756966 3.309434 4.750649 20 H 5.531566 5.348212 4.923377 3.815603 5.307547 21 H 4.681557 5.183951 4.542771 2.251342 3.928503 22 H 6.458803 6.678681 5.751555 4.005333 5.543275 11 12 13 14 15 11 C 0.000000 12 H 1.095878 0.000000 13 H 1.095309 1.814178 0.000000 14 H 1.094490 1.816069 1.805323 0.000000 15 H 4.849962 5.734361 4.507956 5.242068 0.000000 16 C 4.297581 5.057712 3.532518 4.909156 2.192873 17 O 4.615596 5.514045 3.778340 4.964829 2.639338 18 O 4.525723 5.082791 3.649384 5.291194 3.309950 19 C 4.867762 5.900999 4.252119 4.947605 2.438044 20 H 5.662806 6.686251 5.124662 5.782738 2.099177 21 H 4.072867 5.148316 3.641797 4.034382 2.439453 22 H 5.427703 6.461423 4.748788 5.373855 3.524318 16 17 18 19 20 16 C 0.000000 17 O 1.384711 0.000000 18 O 1.208300 2.187247 0.000000 19 C 2.464371 1.448511 3.521634 0.000000 20 H 2.803767 2.097576 3.930933 1.092305 0.000000 21 H 2.779001 2.099719 3.853631 1.099699 1.822227 22 H 3.288087 1.990209 4.172425 1.098493 1.802705 21 22 21 H 0.000000 22 H 1.806345 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969459 0.6974047 0.6351460 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0242367946 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000175 -0.000313 0.000184 Rot= 1.000000 -0.000001 -0.000010 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.208212370137 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.40D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.75D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.46D-07 Max=9.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.34D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.46D-08 NDo= 69 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 0.001021041 0.000630173 0.000386798 2 6 0.000071072 -0.000071377 0.000372068 3 6 -0.000138824 -0.000726579 -0.000039064 4 6 -0.000149780 -0.000640709 -0.000145837 5 6 0.001229527 0.000311962 -0.000383246 6 1 0.000111930 0.000117545 0.000078177 7 1 -0.000038294 0.000007484 0.000062617 8 1 -0.000030534 -0.000069828 0.000004780 9 8 0.001380128 0.000945741 -0.001179823 10 8 0.001648041 -0.000689221 -0.000551173 11 6 -0.000454411 -0.000453634 -0.000640143 12 1 -0.000076228 -0.000109012 -0.000020758 13 1 -0.000051600 0.000045528 -0.000110882 14 1 -0.000078337 -0.000046751 -0.000051047 15 1 0.000002875 -0.000076976 -0.000012071 16 6 -0.000792088 0.000264266 0.000081303 17 8 -0.001372469 0.000182277 0.000913832 18 8 -0.001753506 0.001728838 -0.000219728 19 6 -0.000449975 -0.001029623 0.001133361 20 1 -0.000062833 -0.000163178 0.000041814 21 1 -0.000028219 -0.000044812 0.000123576 22 1 0.000012484 -0.000112116 0.000155446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753506 RMS 0.000619174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003031137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 10.20560 # OF POINTS ALONG THE PATH = 105 # 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 1.830809 1.026125 -1.283342 2 6 0 1.111442 2.052742 -0.813056 3 6 0 0.083009 1.749665 0.203659 4 6 0 -1.006126 1.065521 -0.165490 5 6 0 1.599637 -0.351140 -0.758316 6 1 0 2.613551 1.110329 -2.036315 7 1 0 1.235915 3.085056 -1.138982 8 1 0 0.333656 1.980132 1.245378 9 8 0 1.030873 -1.287523 -1.268634 10 8 0 2.132176 -0.406284 0.507430 11 6 0 1.983827 -1.643684 1.255350 12 1 0 2.723099 -1.527741 2.055949 13 1 0 0.962791 -1.691072 1.648928 14 1 0 2.200477 -2.507259 0.618774 15 1 0 -1.271179 0.954094 -1.221188 16 6 0 -1.824425 0.302003 0.798414 17 8 0 -2.464118 -0.828660 0.319103 18 8 0 -1.950022 0.491967 1.985080 19 6 0 -2.280154 -1.261254 -1.050994 20 1 0 -2.682260 -0.518359 -1.743523 21 1 0 -1.219932 -1.482502 -1.241331 22 1 0 -2.877064 -2.182985 -1.079594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338880 0.000000 3 C 2.406135 1.477579 0.000000 4 C 3.049483 2.424467 1.338110 0.000000 5 C 1.491963 2.453565 2.763863 3.024628 0.000000 6 H 1.089378 2.154260 3.439459 4.074808 2.190250 7 H 2.148007 1.089676 2.217013 3.170640 3.476297 8 H 3.089663 2.201674 1.095955 2.149902 3.324504 9 O 2.448077 3.372152 3.505795 3.301985 1.208606 10 O 2.312894 2.971933 2.989896 3.531001 1.374318 11 C 3.687310 4.324688 4.029141 4.277663 2.423453 12 H 4.297590 4.862971 4.598091 5.056374 3.250638 13 H 4.090822 4.483259 3.834252 3.842858 2.827687 14 H 4.029827 4.902014 4.772566 4.864373 2.627971 15 H 3.103447 2.655274 2.120601 1.094151 3.187393 16 C 4.268348 3.779052 2.467339 1.477052 3.817617 17 O 4.945145 4.729576 3.626147 2.438953 4.231189 18 O 5.026190 4.431494 2.981355 2.417613 4.564771 19 C 4.710213 4.747853 4.027943 2.796631 3.995841 20 H 4.792180 4.676377 4.072120 2.794331 4.396957 21 H 3.949936 4.256369 3.772606 2.774089 3.076240 22 H 5.701226 5.824140 5.086699 3.858599 4.847652 6 7 8 9 10 6 H 0.000000 7 H 2.569559 0.000000 8 H 4.089497 2.778506 0.000000 9 O 2.973868 4.379303 4.181380 0.000000 10 O 3.000411 3.962752 3.078023 2.268006 0.000000 11 C 4.337764 5.352866 3.981860 2.721299 1.453462 12 H 4.870117 5.804929 4.321070 3.738207 2.001192 13 H 4.914659 5.537006 3.746520 2.946126 2.078741 14 H 4.506336 5.940881 4.900442 2.533384 2.105032 15 H 3.972401 3.291394 3.116440 3.213494 4.052354 16 C 5.327730 4.567774 2.770056 3.866782 4.030016 17 O 5.923715 5.579733 4.071221 3.866061 4.619501 18 O 6.113933 5.160820 2.824355 4.758043 4.433356 19 C 5.526627 5.591144 4.755198 3.318276 4.756923 20 H 5.548329 5.357439 4.926635 3.821582 5.315839 21 H 4.695781 5.186930 4.537312 2.259400 3.931036 22 H 6.473645 6.683740 5.748545 4.013672 5.546873 11 12 13 14 15 11 C 0.000000 12 H 1.095867 0.000000 13 H 1.095292 1.814119 0.000000 14 H 1.094499 1.816057 1.805338 0.000000 15 H 4.845282 5.731788 4.497232 5.236299 0.000000 16 C 4.300845 5.060566 3.530481 4.911624 2.193193 17 O 4.617904 5.514760 3.775698 4.966482 2.640798 18 O 4.535271 5.091396 3.655563 5.299886 3.309764 19 C 4.862819 5.895477 4.241582 4.941326 2.440239 20 H 5.659679 6.683768 5.115700 5.777308 2.105255 21 H 4.064907 5.140195 3.627862 4.026079 2.437219 22 H 5.419509 6.451574 4.736170 5.363863 3.527064 16 17 18 19 20 16 C 0.000000 17 O 1.384682 0.000000 18 O 1.208320 2.187197 0.000000 19 C 2.464096 1.448498 3.521437 0.000000 20 H 2.805409 2.097213 3.931846 1.092328 0.000000 21 H 2.776766 2.100111 3.852439 1.099658 1.822134 22 H 3.287876 1.990245 4.172170 1.098503 1.802701 21 22 21 H 0.000000 22 H 1.806356 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983235 0.6954186 0.6329735 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8676536894 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000157 -0.000321 0.000185 Rot= 1.000000 -0.000002 -0.000011 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.208452309796 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.38D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.21D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.74D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.46D-07 Max=9.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.34D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.46D-08 NDo= 69 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 0.000955026 0.000601221 0.000389712 2 6 0.000075653 -0.000060973 0.000387938 3 6 -0.000142692 -0.000667797 -0.000022097 4 6 -0.000125019 -0.000624247 -0.000140770 5 6 0.001156240 0.000292749 -0.000365893 6 1 0.000104748 0.000112137 0.000076685 7 1 -0.000033304 0.000007782 0.000063830 8 1 -0.000033872 -0.000060132 0.000005631 9 8 0.001331588 0.000889096 -0.001147404 10 8 0.001540412 -0.000670667 -0.000526261 11 6 -0.000379593 -0.000461423 -0.000646621 12 1 -0.000066221 -0.000105937 -0.000024981 13 1 -0.000043403 0.000037006 -0.000105173 14 1 -0.000069628 -0.000044740 -0.000054612 15 1 0.000008360 -0.000078663 -0.000011822 16 6 -0.000763412 0.000267197 0.000068067 17 8 -0.001305725 0.000179493 0.000879160 18 8 -0.001718517 0.001714196 -0.000246889 19 6 -0.000418987 -0.001011644 0.001107050 20 1 -0.000058233 -0.000160558 0.000041099 21 1 -0.000026395 -0.000045581 0.000120597 22 1 0.000012973 -0.000108514 0.000152754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718517 RMS 0.000596765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003045898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 10.38156 # OF POINTS ALONG THE PATH = 106 # 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 1.836296 1.029535 -1.281048 2 6 0 1.111852 2.052472 -0.810697 3 6 0 0.082135 1.745882 0.203589 4 6 0 -1.006767 1.061901 -0.166333 5 6 0 1.606261 -0.349451 -0.760422 6 1 0 2.621081 1.118040 -2.031355 7 1 0 1.233750 3.085850 -1.134536 8 1 0 0.331176 1.976232 1.245851 9 8 0 1.036650 -1.283729 -1.273664 10 8 0 2.138786 -0.409160 0.505139 11 6 0 1.981806 -1.646469 1.251506 12 1 0 2.719208 -1.535131 2.054467 13 1 0 0.959375 -1.688899 1.641965 14 1 0 2.195917 -2.510584 0.614787 15 1 0 -1.270387 0.948534 -1.222119 16 6 0 -1.828840 0.303571 0.798674 17 8 0 -2.469769 -0.827873 0.322958 18 8 0 -1.957578 0.499545 1.984046 19 6 0 -2.282517 -1.267185 -1.044538 20 1 0 -2.686460 -0.529087 -1.741153 21 1 0 -1.221462 -1.485827 -1.232974 22 1 0 -2.876396 -2.191000 -1.069072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338823 0.000000 3 C 2.407152 1.477529 0.000000 4 C 3.053956 2.425899 1.338051 0.000000 5 C 1.491835 2.452795 2.764543 3.028659 0.000000 6 H 1.089349 2.154285 3.440263 4.079552 2.190585 7 H 2.147780 1.089772 2.216374 3.170757 3.475633 8 H 3.089796 2.201058 1.096080 2.149501 3.325623 9 O 2.447587 3.369010 3.503130 3.302078 1.208614 10 O 2.313398 2.974163 2.994153 3.536864 1.374334 11 C 3.687276 4.323386 4.026776 4.275174 2.423044 12 H 4.299152 4.864530 4.598364 5.055633 3.250860 13 H 4.086916 4.476232 3.825728 3.834392 2.825605 14 H 4.031869 4.901906 4.770185 4.861069 2.628572 15 H 3.108297 2.657633 2.120784 1.094089 3.189519 16 C 4.276154 3.781058 2.467025 1.477196 3.828464 17 O 4.956309 4.733875 3.626386 2.439473 4.244599 18 O 5.033409 4.432107 2.980572 2.417523 4.577537 19 C 4.721810 4.753583 4.028396 2.797038 4.005690 20 H 4.805863 4.685869 4.077085 2.798690 4.406989 21 H 3.959702 4.259370 3.769220 2.770331 3.083937 22 H 5.711940 5.829232 5.086415 3.858992 4.856005 6 7 8 9 10 6 H 0.000000 7 H 2.569290 0.000000 8 H 4.089039 2.777073 0.000000 9 O 2.975401 4.376235 4.180071 0.000000 10 O 2.999791 3.965189 3.083213 2.267976 0.000000 11 C 4.339166 5.352349 3.981027 2.720548 1.453493 12 H 4.872667 5.807736 4.322757 3.737734 2.001279 13 H 4.912581 5.530142 3.739615 2.944661 2.078730 14 H 4.511069 5.941883 4.899696 2.532848 2.105059 15 H 3.978331 3.293401 3.116415 3.210619 4.055763 16 C 5.336124 4.567038 2.768290 3.876228 4.041807 17 O 5.936845 5.581897 4.069401 3.879689 4.631123 18 O 6.121283 5.157432 2.822043 4.770550 4.448945 19 C 5.541515 5.596530 4.753633 3.327108 4.762944 20 H 5.564821 5.366917 4.930004 3.827477 5.323834 21 H 4.709848 5.190182 4.532230 2.267503 3.933385 22 H 6.488297 6.689001 5.745712 4.022056 5.550239 11 12 13 14 15 11 C 0.000000 12 H 1.095858 0.000000 13 H 1.095274 1.814061 0.000000 14 H 1.094509 1.816045 1.805353 0.000000 15 H 4.840415 5.729003 4.486743 5.230199 0.000000 16 C 4.304502 5.063851 3.529195 4.914464 2.193502 17 O 4.620479 5.515780 3.773616 4.968432 2.642234 18 O 4.545408 5.100706 3.662638 5.309169 3.309580 19 C 4.857996 5.890067 4.231431 4.935157 2.442407 20 H 5.656612 6.681325 5.107128 5.771862 2.111403 21 H 4.057015 5.132112 3.614216 4.017814 2.434877 22 H 5.411444 6.441852 4.723872 5.354053 3.529782 16 17 18 19 20 16 C 0.000000 17 O 1.384652 0.000000 18 O 1.208341 2.187143 0.000000 19 C 2.463844 1.448483 3.521256 0.000000 20 H 2.807054 2.096850 3.932742 1.092351 0.000000 21 H 2.774607 2.100500 3.851336 1.099614 1.822037 22 H 3.287664 1.990279 4.171905 1.098512 1.802699 21 22 21 H 0.000000 22 H 1.806362 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1996580 0.6934694 0.6307936 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7108906141 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000138 -0.000329 0.000185 Rot= 1.000000 -0.000002 -0.000013 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.208683526737 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.36D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=9.93D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.21D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.74D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.46D-07 Max=9.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.46D-08 NDo= 69 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 0.000892932 0.000573235 0.000391490 2 6 0.000079156 -0.000051059 0.000400483 3 6 -0.000145962 -0.000612005 -0.000006917 4 6 -0.000101670 -0.000608428 -0.000135055 5 6 0.001086540 0.000274821 -0.000348768 6 1 0.000098023 0.000106873 0.000075168 7 1 -0.000028775 0.000008048 0.000064629 8 1 -0.000036861 -0.000050987 0.000006257 9 8 0.001284039 0.000836127 -0.001115264 10 8 0.001437368 -0.000651604 -0.000501477 11 6 -0.000308186 -0.000470016 -0.000651741 12 1 -0.000056596 -0.000103164 -0.000028887 13 1 -0.000035741 0.000028699 -0.000099618 14 1 -0.000061248 -0.000042889 -0.000057941 15 1 0.000013444 -0.000080195 -0.000011361 16 6 -0.000735699 0.000269386 0.000056255 17 8 -0.001241118 0.000176209 0.000845911 18 8 -0.001685233 0.001698018 -0.000272322 19 6 -0.000389327 -0.000992318 0.001081093 20 1 -0.000053636 -0.000157620 0.000040444 21 1 -0.000024640 -0.000046334 0.000117733 22 1 0.000013190 -0.000104794 0.000149887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698018 RMS 0.000575503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003068931 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 10.55753 # OF POINTS ALONG THE PATH = 107 # 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 1.841615 1.032909 -1.278662 2 6 0 1.112299 2.052247 -0.808185 3 6 0 0.081211 1.742292 0.203604 4 6 0 -1.007292 1.058244 -0.167172 5 6 0 1.612713 -0.347807 -0.762501 6 1 0 2.628407 1.125663 -2.026315 7 1 0 1.231819 3.086677 -1.129878 8 1 0 0.328402 1.972837 1.246388 9 8 0 1.042424 -1.280032 -1.278733 10 8 0 2.145178 -0.412059 0.502881 11 6 0 1.980133 -1.649409 1.247494 12 1 0 2.715824 -1.542597 2.052625 13 1 0 0.956458 -1.687224 1.635105 14 1 0 2.191778 -2.513882 0.610420 15 1 0 -1.269213 0.942662 -1.223079 16 6 0 -1.833251 0.305206 0.798869 17 8 0 -2.475338 -0.827072 0.326806 18 8 0 -1.965264 0.507327 1.982870 19 6 0 -2.284790 -1.273214 -1.038002 20 1 0 -2.690487 -0.539980 -1.738758 21 1 0 -1.222925 -1.489330 -1.224515 22 1 0 -2.875696 -2.199046 -1.058377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338768 0.000000 3 C 2.408186 1.477475 0.000000 4 C 3.058157 2.427264 1.337997 0.000000 5 C 1.491709 2.452093 2.765388 3.032462 0.000000 6 H 1.089326 2.154294 3.441072 4.084026 2.190884 7 H 2.147545 1.089870 2.215727 3.170956 3.475015 8 H 3.090171 2.200471 1.096199 2.149119 3.327233 9 O 2.447121 3.366063 3.500813 3.302187 1.208622 10 O 2.313867 2.976330 2.998459 3.542433 1.374351 11 C 3.687204 4.322176 4.024828 4.272865 2.422652 12 H 4.300574 4.866049 4.598973 5.055044 3.251047 13 H 4.083217 4.469630 3.817961 3.826501 2.823689 14 H 4.033729 4.901760 4.768124 4.857858 2.629089 15 H 3.112633 2.659871 2.120962 1.094030 3.191071 16 C 4.283728 3.782994 2.466722 1.477332 3.839136 17 O 4.967207 4.738125 3.626673 2.439999 4.257752 18 O 5.040451 4.432624 2.979762 2.417416 4.590232 19 C 4.733216 4.759382 4.028997 2.797506 4.015321 20 H 4.819296 4.695401 4.082138 2.803096 4.416734 21 H 3.969387 4.262555 3.766122 2.766696 3.091501 22 H 5.722507 5.834398 5.086260 3.859420 4.864200 6 7 8 9 10 6 H 0.000000 7 H 2.568975 0.000000 8 H 4.088803 2.775508 0.000000 9 O 2.976841 4.373348 4.179380 0.000000 10 O 2.999155 3.967528 3.088884 2.267948 0.000000 11 C 4.340403 5.351857 3.981065 2.719845 1.453520 12 H 4.874935 5.810402 4.325284 3.737265 2.001364 13 H 4.910574 5.523684 3.733845 2.943407 2.078709 14 H 4.515451 5.942762 4.899722 2.532252 2.105088 15 H 3.983731 3.295549 3.116392 3.207356 4.058605 16 C 5.344268 4.566322 2.766588 3.885733 4.053390 17 O 5.949670 5.584119 4.067688 3.893274 4.642457 18 O 6.128435 5.153987 2.819756 4.783188 4.464456 19 C 5.556156 5.602109 4.752268 3.335919 4.768702 20 H 5.581012 5.376603 4.933461 3.833266 5.331507 21 H 4.723752 5.193705 4.527536 2.275644 3.935547 22 H 6.502749 6.694450 5.743065 4.030485 5.553379 11 12 13 14 15 11 C 0.000000 12 H 1.095849 0.000000 13 H 1.095255 1.814004 0.000000 14 H 1.094518 1.816032 1.805369 0.000000 15 H 4.835371 5.726017 4.476508 5.223779 0.000000 16 C 4.308559 5.067580 3.528674 4.917685 2.193801 17 O 4.623325 5.517118 3.772099 4.970688 2.643643 18 O 4.556144 5.110738 3.670620 5.319052 3.309398 19 C 4.853306 5.884784 4.221681 4.929119 2.444536 20 H 5.653603 6.678924 5.098953 5.766406 2.117587 21 H 4.049202 5.124083 3.600874 4.009600 2.432433 22 H 5.403538 6.432290 4.711922 5.344464 3.532456 16 17 18 19 20 16 C 0.000000 17 O 1.384621 0.000000 18 O 1.208362 2.187086 0.000000 19 C 2.463614 1.448466 3.521092 0.000000 20 H 2.808691 2.096490 3.933614 1.092374 0.000000 21 H 2.772533 2.100886 3.850327 1.099568 1.821936 22 H 3.287451 1.990310 4.171634 1.098522 1.802698 21 22 21 H 0.000000 22 H 1.806363 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2009462 0.6915586 0.6286078 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5540091774 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000120 -0.000337 0.000185 Rot= 1.000000 -0.000003 -0.000015 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.208906509351 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=9.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=6.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.46D-08 NDo= 69 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 0.000834479 0.000546257 0.000392222 2 6 0.000081645 -0.000041633 0.000410120 3 6 -0.000148763 -0.000559119 0.000006669 4 6 -0.000079757 -0.000593161 -0.000128795 5 6 0.001020358 0.000258048 -0.000331959 6 1 0.000091721 0.000101768 0.000073619 7 1 -0.000024674 0.000008283 0.000065065 8 1 -0.000039540 -0.000042386 0.000006675 9 8 0.001237605 0.000786610 -0.001083302 10 8 0.001339308 -0.000632295 -0.000477039 11 6 -0.000240419 -0.000479146 -0.000655626 12 1 -0.000047403 -0.000100662 -0.000032486 13 1 -0.000028604 0.000020663 -0.000094262 14 1 -0.000053230 -0.000041183 -0.000061024 15 1 0.000018145 -0.000081560 -0.000010704 16 6 -0.000708949 0.000270944 0.000045729 17 8 -0.001178773 0.000172528 0.000814050 18 8 -0.001653339 0.001680427 -0.000296175 19 6 -0.000360963 -0.000971909 0.001055535 20 1 -0.000049077 -0.000154421 0.000039829 21 1 -0.000022949 -0.000047057 0.000114985 22 1 0.000013177 -0.000100997 0.000146873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680427 RMS 0.000555364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003104172 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 10.73349 # OF POINTS ALONG THE PATH = 108 # 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 1.846763 1.036242 -1.276187 2 6 0 1.112778 2.052069 -0.805533 3 6 0 0.080238 1.738899 0.203701 4 6 0 -1.007701 1.054551 -0.168000 5 6 0 1.618989 -0.346207 -0.764549 6 1 0 2.635526 1.133187 -2.021201 7 1 0 1.230114 3.087534 -1.125029 8 1 0 0.325341 1.969954 1.246983 9 8 0 1.048188 -1.276429 -1.283833 10 8 0 2.151345 -0.414977 0.500661 11 6 0 1.978816 -1.652509 1.243317 12 1 0 2.712959 -1.550146 2.050425 13 1 0 0.954042 -1.686067 1.628355 14 1 0 2.188071 -2.517156 0.605673 15 1 0 -1.267661 0.936481 -1.224059 16 6 0 -1.837653 0.306907 0.799001 17 8 0 -2.480818 -0.826262 0.330646 18 8 0 -1.973079 0.515305 1.981549 19 6 0 -2.286968 -1.279329 -1.031392 20 1 0 -2.694322 -0.551011 -1.736338 21 1 0 -1.224322 -1.493014 -1.215956 22 1 0 -2.874975 -2.207100 -1.047530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338714 0.000000 3 C 2.409233 1.477419 0.000000 4 C 3.062087 2.428563 1.337948 0.000000 5 C 1.491583 2.451460 2.766393 3.036033 0.000000 6 H 1.089308 2.154288 3.441885 4.088232 2.191147 7 H 2.147302 1.089969 2.215074 3.171236 3.474442 8 H 3.090781 2.199914 1.096312 2.148753 3.329322 9 O 2.446677 3.363308 3.498841 3.302307 1.208628 10 O 2.314303 2.978436 3.002807 3.547702 1.374369 11 C 3.687102 4.321077 4.023313 4.270746 2.422277 12 H 4.301865 4.867548 4.599937 5.054618 3.251202 13 H 4.079741 4.463482 3.810980 3.819204 2.821945 14 H 4.035409 4.901589 4.766398 4.854753 2.629521 15 H 3.116458 2.661990 2.121134 1.093975 3.192051 16 C 4.291068 3.784860 2.466433 1.477459 3.849626 17 O 4.977830 4.742322 3.627007 2.440529 4.270635 18 O 5.047317 4.433056 2.978933 2.417292 4.602848 19 C 4.744420 4.765238 4.029742 2.798029 4.024726 20 H 4.832450 4.704938 4.087252 2.807527 4.426169 21 H 3.978986 4.265923 3.763319 2.763191 3.098928 22 H 5.732919 5.839628 5.086234 3.859878 4.872239 6 7 8 9 10 6 H 0.000000 7 H 2.568615 0.000000 8 H 4.088784 2.773813 0.000000 9 O 2.978188 4.370640 4.179299 0.000000 10 O 2.998505 3.969776 3.095025 2.267923 0.000000 11 C 4.341479 5.351413 3.981988 2.719189 1.453543 12 H 4.876925 5.812952 4.328665 3.736798 2.001446 13 H 4.908650 5.517664 3.729236 2.942364 2.078677 14 H 4.519478 5.943531 4.900530 2.531594 2.105120 15 H 3.988609 3.297835 3.116372 3.203701 4.060875 16 C 5.352160 4.565630 2.764952 3.895283 4.064755 17 O 5.962181 5.586395 4.066082 3.906799 4.653492 18 O 6.135391 5.150498 2.817504 4.795945 4.479880 19 C 5.570538 5.607863 4.751104 3.344697 4.774192 20 H 5.596870 5.386457 4.936987 3.838929 5.338835 21 H 4.737487 5.197494 4.523237 2.283817 3.937520 22 H 6.516991 6.700068 5.740609 4.038960 5.556302 11 12 13 14 15 11 C 0.000000 12 H 1.095841 0.000000 13 H 1.095236 1.813948 0.000000 14 H 1.094528 1.816019 1.805385 0.000000 15 H 4.830158 5.722840 4.466541 5.217050 0.000000 16 C 4.313022 5.071763 3.528928 4.921297 2.194090 17 O 4.626444 5.518783 3.771150 4.973257 2.645018 18 O 4.567480 5.121502 3.679514 5.329543 3.309219 19 C 4.848760 5.879643 4.212343 4.923228 2.446614 20 H 5.650651 6.676566 5.091176 5.760947 2.123776 21 H 4.041479 5.116120 3.587846 4.001453 2.429895 22 H 5.395817 6.422922 4.700341 5.335134 3.535071 16 17 18 19 20 16 C 0.000000 17 O 1.384590 0.000000 18 O 1.208383 2.187025 0.000000 19 C 2.463406 1.448446 3.520944 0.000000 20 H 2.810312 2.096132 3.934451 1.092398 0.000000 21 H 2.770549 2.101266 3.849418 1.099518 1.821831 22 H 3.287240 1.990338 4.171358 1.098532 1.802698 21 22 21 H 0.000000 22 H 1.806362 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021853 0.6896875 0.6264177 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3970863851 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000100 -0.000346 0.000185 Rot= 1.000000 -0.000004 -0.000017 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.209121733374 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=9.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.12D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.36D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.46D-08 NDo= 69 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 0.000779442 0.000520313 0.000392005 2 6 0.000083195 -0.000032694 0.000417219 3 6 -0.000151198 -0.000509076 0.000018821 4 6 -0.000059287 -0.000578355 -0.000122095 5 6 0.000957652 0.000242355 -0.000315513 6 1 0.000085811 0.000096833 0.000072042 7 1 -0.000020970 0.000008488 0.000065187 8 1 -0.000041940 -0.000034319 0.000006901 9 8 0.001192349 0.000740330 -0.001051477 10 8 0.001246521 -0.000612990 -0.000453147 11 6 -0.000176455 -0.000488548 -0.000658383 12 1 -0.000038683 -0.000098397 -0.000035787 13 1 -0.000021974 0.000012947 -0.000089144 14 1 -0.000045599 -0.000039603 -0.000063850 15 1 0.000022477 -0.000082750 -0.000009864 16 6 -0.000683177 0.000271930 0.000036346 17 8 -0.001118804 0.000168561 0.000783537 18 8 -0.001622567 0.001661539 -0.000318551 19 6 -0.000333849 -0.000950646 0.001030418 20 1 -0.000044587 -0.000151011 0.000039244 21 1 -0.000021331 -0.000047735 0.000112352 22 1 0.000012973 -0.000097171 0.000143741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661539 RMS 0.000536318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003154167 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 10.90945 # OF POINTS ALONG THE PATH = 109 # 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 1.851739 1.039531 -1.273629 2 6 0 1.113283 2.051938 -0.802750 3 6 0 0.079218 1.735708 0.203876 4 6 0 -1.007993 1.050825 -0.168812 5 6 0 1.625086 -0.344650 -0.766561 6 1 0 2.642437 1.140601 -2.016020 7 1 0 1.228624 3.088422 -1.120007 8 1 0 0.322002 1.967586 1.247628 9 8 0 1.053934 -1.272921 -1.288956 10 8 0 2.157284 -0.417909 0.498483 11 6 0 1.977856 -1.655776 1.238979 12 1 0 2.710621 -1.557785 2.047871 13 1 0 0.952124 -1.685444 1.621723 14 1 0 2.184808 -2.520408 0.600547 15 1 0 -1.265738 0.929995 -1.225050 16 6 0 -1.842043 0.308669 0.799073 17 8 0 -2.486201 -0.825443 0.334474 18 8 0 -1.981021 0.523469 1.980083 19 6 0 -2.289047 -1.285518 -1.024715 20 1 0 -2.697948 -0.562155 -1.733891 21 1 0 -1.225649 -1.496879 -1.207300 22 1 0 -2.874246 -2.215140 -1.036552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338661 0.000000 3 C 2.410293 1.477359 0.000000 4 C 3.065749 2.429798 1.337905 0.000000 5 C 1.491458 2.450895 2.767552 3.039368 0.000000 6 H 1.089295 2.154268 3.442700 4.092173 2.191375 7 H 2.147050 1.090071 2.214415 3.171598 3.473916 8 H 3.091621 2.199385 1.096418 2.148405 3.331880 9 O 2.446255 3.360745 3.497208 3.302432 1.208634 10 O 2.314707 2.980485 3.007194 3.552667 1.374387 11 C 3.686976 4.320104 4.022242 4.268825 2.421919 12 H 4.303033 4.869048 4.601271 5.054367 3.251325 13 H 4.076501 4.457810 3.804805 3.812512 2.820374 14 H 4.036909 4.901404 4.765016 4.851762 2.629866 15 H 3.119779 2.663989 2.121299 1.093924 3.192459 16 C 4.298172 3.786658 2.466160 1.477578 3.859925 17 O 4.988171 4.746461 3.627386 2.441061 4.283237 18 O 5.054010 4.433408 2.978090 2.417155 4.615376 19 C 4.755410 4.771136 4.030623 2.798601 4.033895 20 H 4.845296 4.714445 4.092403 2.811960 4.435274 21 H 3.988495 4.269470 3.760813 2.759824 3.106215 22 H 5.743172 5.844913 5.086336 3.860363 4.880124 6 7 8 9 10 6 H 0.000000 7 H 2.568212 0.000000 8 H 4.088976 2.771991 0.000000 9 O 2.979439 4.368109 4.179817 0.000000 10 O 2.997841 3.971936 3.101623 2.267899 0.000000 11 C 4.342397 5.351036 3.983803 2.718578 1.453563 12 H 4.878642 5.815411 4.332912 3.736332 2.001525 13 H 4.906818 5.512108 3.725806 2.941529 2.078636 14 H 4.523144 5.944205 4.902127 2.530873 2.105155 15 H 3.992972 3.300255 3.116352 3.199656 4.062572 16 C 5.359797 4.564964 2.763386 3.904866 4.075891 17 O 5.974369 5.588719 4.064588 3.920244 4.664219 18 O 6.142155 5.146977 2.815294 4.808803 4.495209 19 C 5.584647 5.613772 4.750138 3.353432 4.779408 20 H 5.612369 5.396437 4.940561 3.844447 5.345800 21 H 4.751044 5.201544 4.519338 2.292013 3.939303 22 H 6.531015 6.705839 5.738352 4.047478 5.559017 11 12 13 14 15 11 C 0.000000 12 H 1.095834 0.000000 13 H 1.095217 1.813894 0.000000 14 H 1.094538 1.816004 1.805402 0.000000 15 H 4.824786 5.719484 4.456854 5.210024 0.000000 16 C 4.317893 5.076406 3.529959 4.925304 2.194367 17 O 4.629837 5.520780 3.770768 4.976146 2.646357 18 O 4.579417 5.133003 3.689317 5.340641 3.309044 19 C 4.844365 5.874657 4.203423 4.917500 2.448631 20 H 5.647753 6.674251 5.083793 5.755490 2.129942 21 H 4.033854 5.108235 3.575140 3.993387 2.427270 22 H 5.388305 6.413776 4.689148 5.326097 3.537613 16 17 18 19 20 16 C 0.000000 17 O 1.384559 0.000000 18 O 1.208404 2.186962 0.000000 19 C 2.463219 1.448424 3.520813 0.000000 20 H 2.811906 2.095779 3.935247 1.092422 0.000000 21 H 2.768661 2.101639 3.848611 1.099467 1.821723 22 H 3.287031 1.990364 4.171081 1.098542 1.802699 21 22 21 H 0.000000 22 H 1.806357 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2033731 0.6878575 0.6242250 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2402121315 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000081 -0.000354 0.000184 Rot= 1.000000 -0.000004 -0.000019 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.209329659075 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.98D-05 Max=9.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.72D-07 Max=6.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.25D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.36D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.46D-08 NDo= 69 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 0.000727641 0.000495407 0.000390946 2 6 0.000083890 -0.000024247 0.000422109 3 6 -0.000153352 -0.000461823 0.000029669 4 6 -0.000040259 -0.000563935 -0.000115057 5 6 0.000898396 0.000227711 -0.000299445 6 1 0.000080269 0.000092080 0.000070440 7 1 -0.000017635 0.000008664 0.000065038 8 1 -0.000044091 -0.000026782 0.000006948 9 8 0.001148281 0.000697084 -0.001019798 10 8 0.001159189 -0.000593924 -0.000429979 11 6 -0.000116399 -0.000497962 -0.000660114 12 1 -0.000030468 -0.000096337 -0.000038800 13 1 -0.000015829 0.000005591 -0.000084294 14 1 -0.000038374 -0.000038132 -0.000066410 15 1 0.000026455 -0.000083760 -0.000008857 16 6 -0.000658415 0.000272388 0.000027983 17 8 -0.001061286 0.000164407 0.000754327 18 8 -0.001592688 0.001641460 -0.000339530 19 6 -0.000307977 -0.000928746 0.001005783 20 1 -0.000040197 -0.000147435 0.000038680 21 1 -0.000019768 -0.000048353 0.000109843 22 1 0.000012618 -0.000093356 0.000140519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641460 RMS 0.000518326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003219889 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 11.08542 # OF POINTS ALONG THE PATH = 110 # 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 1.856541 1.042772 -1.270993 2 6 0 1.113811 2.051855 -0.799849 3 6 0 0.078151 1.732720 0.204125 4 6 0 -1.008171 1.047068 -0.169604 5 6 0 1.630999 -0.343137 -0.768534 6 1 0 2.649138 1.147897 -2.010781 7 1 0 1.227339 3.089339 -1.114834 8 1 0 0.318394 1.965734 1.248318 9 8 0 1.059653 -1.269507 -1.294093 10 8 0 2.162994 -0.420849 0.496350 11 6 0 1.977256 -1.659215 1.234487 12 1 0 2.708813 -1.565519 2.044971 13 1 0 0.950698 -1.685364 1.615213 14 1 0 2.181994 -2.523642 0.595046 15 1 0 -1.263452 0.923210 -1.226040 16 6 0 -1.846417 0.310490 0.799087 17 8 0 -2.491482 -0.824619 0.338288 18 8 0 -1.989085 0.531809 1.978474 19 6 0 -2.291026 -1.291769 -1.017977 20 1 0 -2.701349 -0.573384 -1.731416 21 1 0 -1.226904 -1.500925 -1.198551 22 1 0 -2.873518 -2.223147 -1.025461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338608 0.000000 3 C 2.411363 1.477296 0.000000 4 C 3.069145 2.430970 1.337866 0.000000 5 C 1.491334 2.450397 2.768860 3.042467 0.000000 6 H 1.089287 2.154234 3.443516 4.095852 2.191566 7 H 2.146792 1.090173 2.213753 3.172039 3.473435 8 H 3.092682 2.198884 1.096517 2.148074 3.334892 9 O 2.445853 3.358370 3.495907 3.302558 1.208640 10 O 2.315082 2.982479 3.011615 3.557325 1.374405 11 C 3.686833 4.319270 4.021625 4.267108 2.421580 12 H 4.304088 4.870567 4.602985 5.054297 3.251417 13 H 4.073508 4.452633 3.799448 3.806432 2.818978 14 H 4.038234 4.901216 4.763989 4.848898 2.630123 15 H 3.122606 2.665869 2.121456 1.093877 3.192302 16 C 4.305040 3.788390 2.465903 1.477689 3.870024 17 O 4.998224 4.750536 3.627808 2.441593 4.295548 18 O 5.060529 4.433687 2.977241 2.417007 4.627806 19 C 4.766174 4.777061 4.031633 2.799216 4.042822 20 H 4.857809 4.723890 4.097567 2.816376 4.444029 21 H 3.997909 4.273190 3.758606 2.756600 3.113358 22 H 5.753258 5.850242 5.086562 3.860870 4.887855 6 7 8 9 10 6 H 0.000000 7 H 2.567768 0.000000 8 H 4.089370 2.770046 0.000000 9 O 2.980595 4.365752 4.180921 0.000000 10 O 2.997166 3.974013 3.108663 2.267877 0.000000 11 C 4.343163 5.350742 3.986511 2.718011 1.453580 12 H 4.880093 5.817803 4.338030 3.735866 2.001603 13 H 4.905089 5.507039 3.723565 2.940896 2.078585 14 H 4.526450 5.944797 4.904515 2.530089 2.105193 15 H 3.996831 3.302805 3.116334 3.195224 4.063699 16 C 5.367180 4.564325 2.761892 3.914465 4.086794 17 O 5.986227 5.591087 4.063204 3.933593 4.674630 18 O 6.148726 5.143432 2.813135 4.821746 4.510433 19 C 5.598468 5.619820 4.749367 3.362110 4.784347 20 H 5.627483 5.406505 4.944166 3.849802 5.352386 21 H 4.764418 5.205846 4.515842 2.300223 3.940896 22 H 6.544809 6.711745 5.736296 4.056036 5.561532 11 12 13 14 15 11 C 0.000000 12 H 1.095828 0.000000 13 H 1.095198 1.813841 0.000000 14 H 1.094549 1.815990 1.805419 0.000000 15 H 4.819263 5.715957 4.447453 5.202714 0.000000 16 C 4.323169 5.081512 3.531764 4.929710 2.194633 17 O 4.633503 5.523112 3.770945 4.979356 2.647657 18 O 4.591945 5.145236 3.700019 5.352341 3.308874 19 C 4.840128 5.869836 4.194923 4.911951 2.450578 20 H 5.644905 6.671977 5.076798 5.750041 2.136059 21 H 4.026335 5.100438 3.562757 3.985414 2.424566 22 H 5.381022 6.404877 4.678355 5.317382 3.540072 16 17 18 19 20 16 C 0.000000 17 O 1.384528 0.000000 18 O 1.208424 2.186895 0.000000 19 C 2.463053 1.448401 3.520698 0.000000 20 H 2.813465 2.095432 3.935994 1.092446 0.000000 21 H 2.766871 2.102004 3.847909 1.099412 1.821610 22 H 3.286826 1.990388 4.170806 1.098553 1.802701 21 22 21 H 0.000000 22 H 1.806351 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2045077 0.6860695 0.6220315 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0834880921 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000062 -0.000361 0.000183 Rot= 1.000000 -0.000005 -0.000020 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.209530728312 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.97D-05 Max=9.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=2.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=6.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.36D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.46D-08 NDo= 69 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 0.000678931 0.000471573 0.000389142 2 6 0.000083819 -0.000016308 0.000425081 3 6 -0.000155286 -0.000417314 0.000039331 4 6 -0.000022680 -0.000549853 -0.000107768 5 6 0.000842509 0.000214021 -0.000283805 6 1 0.000075077 0.000087518 0.000068819 7 1 -0.000014643 0.000008811 0.000064657 8 1 -0.000046016 -0.000019763 0.000006831 9 8 0.001105413 0.000656741 -0.000988272 10 8 0.001077419 -0.000575292 -0.000407659 11 6 -0.000060305 -0.000507161 -0.000660898 12 1 -0.000022780 -0.000094443 -0.000041535 13 1 -0.000010147 -0.000001373 -0.000079734 14 1 -0.000031567 -0.000036755 -0.000068701 15 1 0.000030094 -0.000084587 -0.000007699 16 6 -0.000634657 0.000272388 0.000020523 17 8 -0.001006299 0.000160144 0.000726382 18 8 -0.001563513 0.001620280 -0.000359186 19 6 -0.000283318 -0.000906402 0.000981672 20 1 -0.000035932 -0.000143740 0.000038131 21 1 -0.000018263 -0.000048898 0.000107453 22 1 0.000012145 -0.000089586 0.000137235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620280 RMS 0.000501347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003303235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 11.26138 # OF POINTS ALONG THE PATH = 111 # 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 1.861168 1.045963 -1.268284 2 6 0 1.114356 2.051819 -0.796840 3 6 0 0.077038 1.729936 0.204446 4 6 0 -1.008236 1.043285 -0.170370 5 6 0 1.636729 -0.341665 -0.770463 6 1 0 2.655627 1.155066 -2.005490 7 1 0 1.226249 3.090284 -1.109526 8 1 0 0.314524 1.964395 1.249044 9 8 0 1.065339 -1.266185 -1.299234 10 8 0 2.168477 -0.423795 0.494264 11 6 0 1.977014 -1.662826 1.229845 12 1 0 2.707533 -1.573352 2.041732 13 1 0 0.949757 -1.685833 1.608827 14 1 0 2.179633 -2.526859 0.589179 15 1 0 -1.260810 0.916135 -1.227021 16 6 0 -1.850772 0.312368 0.799044 17 8 0 -2.496656 -0.823790 0.342084 18 8 0 -1.997265 0.540313 1.976720 19 6 0 -2.292900 -1.298071 -1.011184 20 1 0 -2.704512 -0.584676 -1.728914 21 1 0 -1.228085 -1.505147 -1.189710 22 1 0 -2.872801 -2.231101 -1.014279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338556 0.000000 3 C 2.412442 1.477231 0.000000 4 C 3.072280 2.432078 1.337832 0.000000 5 C 1.491211 2.449966 2.770310 3.045330 0.000000 6 H 1.089285 2.154186 3.444331 4.099275 2.191723 7 H 2.146526 1.090277 2.213087 3.172561 3.473001 8 H 3.093956 2.198412 1.096611 2.147760 3.338345 9 O 2.445472 3.356181 3.494930 3.302681 1.208645 10 O 2.315428 2.984423 3.016069 3.561680 1.374422 11 C 3.686680 4.318589 4.021466 4.265601 2.421258 12 H 4.305038 4.872121 4.605089 5.054416 3.251479 13 H 4.070767 4.447961 3.794918 3.800968 2.817754 14 H 4.039387 4.901036 4.763322 4.846168 2.630294 15 H 3.124949 2.667630 2.121605 1.093834 3.191589 16 C 4.311671 3.790055 2.465663 1.477792 3.879919 17 O 5.007983 4.754543 3.628272 2.442124 4.307560 18 O 5.066877 4.433900 2.976389 2.416848 4.640131 19 C 4.776702 4.783001 4.032764 2.799871 4.051499 20 H 4.869969 4.733246 4.102722 2.820757 4.452421 21 H 4.007221 4.277076 3.756698 2.753524 3.120355 22 H 5.763170 5.855605 5.086910 3.861397 4.895434 6 7 8 9 10 6 H 0.000000 7 H 2.567283 0.000000 8 H 4.089959 2.767981 0.000000 9 O 2.981656 4.363566 4.182594 0.000000 10 O 2.996480 3.976014 3.116132 2.267856 0.000000 11 C 4.343780 5.350548 3.990109 2.717483 1.453594 12 H 4.881287 5.820149 4.344018 3.735399 2.001679 13 H 4.903467 5.502470 3.722516 2.940456 2.078525 14 H 4.529399 5.945321 4.907689 2.529240 2.105235 15 H 4.000198 3.305479 3.116316 3.190408 4.064264 16 C 5.374307 4.563717 2.760471 3.924067 4.097460 17 O 5.997749 5.593493 4.061931 3.946828 4.684722 18 O 6.155106 5.139875 2.811031 4.834755 4.525548 19 C 5.611992 5.625988 4.748786 3.370722 4.789010 20 H 5.642188 5.416627 4.947785 3.854978 5.358584 21 H 4.777599 5.210391 4.512747 2.308440 3.942299 22 H 6.558365 6.717769 5.734445 4.064629 5.563860 11 12 13 14 15 11 C 0.000000 12 H 1.095822 0.000000 13 H 1.095178 1.813791 0.000000 14 H 1.094559 1.815975 1.805437 0.000000 15 H 4.813598 5.712271 4.438341 5.195136 0.000000 16 C 4.328847 5.087077 3.534333 4.934512 2.194887 17 O 4.637437 5.525779 3.771673 4.982889 2.648913 18 O 4.605056 5.158191 3.711604 5.364633 3.308710 19 C 4.836054 5.865186 4.186841 4.906591 2.452448 20 H 5.642104 6.669744 5.070181 5.744606 2.142103 21 H 4.018926 5.092736 3.550697 3.977547 2.421790 22 H 5.373986 6.396246 4.667970 5.309014 3.542438 16 17 18 19 20 16 C 0.000000 17 O 1.384497 0.000000 18 O 1.208445 2.186824 0.000000 19 C 2.462907 1.448375 3.520599 0.000000 20 H 2.814983 2.095092 3.936688 1.092470 0.000000 21 H 2.765183 2.102359 3.847313 1.099356 1.821495 22 H 3.286627 1.990409 4.170536 1.098563 1.802704 21 22 21 H 0.000000 22 H 1.806343 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2055877 0.6843245 0.6198391 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9270234738 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000043 -0.000369 0.000182 Rot= 1.000000 -0.000006 -0.000022 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.209725361756 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.95D-05 Max=9.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=6.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.47D-08 NDo= 69 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 0.000633174 0.000448764 0.000386709 2 6 0.000083076 -0.000008861 0.000426400 3 6 -0.000157056 -0.000375503 0.000047879 4 6 -0.000006502 -0.000536047 -0.000100318 5 6 0.000789926 0.000201265 -0.000268630 6 1 0.000070214 0.000083151 0.000067194 7 1 -0.000011963 0.000008931 0.000064079 8 1 -0.000047732 -0.000013268 0.000006563 9 8 0.001063712 0.000619169 -0.000956948 10 8 0.001001243 -0.000557261 -0.000386286 11 6 -0.000008172 -0.000515932 -0.000660811 12 1 -0.000015631 -0.000092689 -0.000044000 13 1 -0.000004902 -0.000007918 -0.000075479 14 1 -0.000025186 -0.000035456 -0.000070718 15 1 0.000033397 -0.000085223 -0.000006410 16 6 -0.000611920 0.000271935 0.000013889 17 8 -0.000953904 0.000155850 0.000699664 18 8 -0.001534892 0.001598097 -0.000377575 19 6 -0.000259843 -0.000883789 0.000958116 20 1 -0.000031817 -0.000139972 0.000037591 21 1 -0.000016815 -0.000049356 0.000105176 22 1 0.000011592 -0.000085889 0.000133915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598097 RMS 0.000485331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003404096 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 11.43735 # OF POINTS ALONG THE PATH = 112 # 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 1.865620 1.049100 -1.265507 2 6 0 1.114915 2.051829 -0.793732 3 6 0 0.075879 1.727358 0.204834 4 6 0 -1.008191 1.039479 -0.171106 5 6 0 1.642273 -0.340236 -0.772346 6 1 0 2.661905 1.162101 -2.000155 7 1 0 1.225342 3.091256 -1.104103 8 1 0 0.310403 1.963562 1.249800 9 8 0 1.070984 -1.262955 -1.304371 10 8 0 2.173736 -0.426744 0.492228 11 6 0 1.977125 -1.666611 1.225058 12 1 0 2.706777 -1.581284 2.038164 13 1 0 0.949287 -1.686849 1.602564 14 1 0 2.177724 -2.530062 0.582955 15 1 0 -1.257825 0.908779 -1.227983 16 6 0 -1.855103 0.314297 0.798947 17 8 0 -2.501719 -0.822958 0.345859 18 8 0 -2.005555 0.548969 1.974822 19 6 0 -2.294669 -1.304411 -1.004343 20 1 0 -2.707427 -0.596009 -1.726384 21 1 0 -1.229190 -1.509541 -1.180782 22 1 0 -2.872099 -2.238989 -1.003023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338505 0.000000 3 C 2.413527 1.477163 0.000000 4 C 3.075158 2.433124 1.337802 0.000000 5 C 1.491090 2.449600 2.771898 3.047960 0.000000 6 H 1.089287 2.154124 3.445145 4.102446 2.191845 7 H 2.146254 1.090381 2.212419 3.173160 3.472612 8 H 3.095434 2.197966 1.096699 2.147462 3.342220 9 O 2.445109 3.354173 3.494267 3.302795 1.208649 10 O 2.315747 2.986322 3.020555 3.565736 1.374439 11 C 3.686522 4.318069 4.021768 4.264306 2.420954 12 H 4.305893 4.873723 4.607585 5.054726 3.251513 13 H 4.068282 4.443803 3.791214 3.796115 2.816699 14 H 4.040375 4.900874 4.763020 4.843582 2.630378 15 H 3.126821 2.669276 2.121745 1.093796 3.190332 16 C 4.318065 3.791655 2.465441 1.477887 3.889603 17 O 5.017445 4.758478 3.628776 2.442653 4.319268 18 O 5.073053 4.434052 2.975538 2.416680 4.652340 19 C 4.786986 4.788943 4.034009 2.800559 4.059923 20 H 4.881757 4.742487 4.107849 2.825086 4.460438 21 H 4.016425 4.281120 3.755083 2.750598 3.127202 22 H 5.772903 5.860990 5.087377 3.861941 4.902860 6 7 8 9 10 6 H 0.000000 7 H 2.566761 0.000000 8 H 4.090735 2.765803 0.000000 9 O 2.982624 4.361546 4.184816 0.000000 10 O 2.995783 3.977945 3.124017 2.267836 0.000000 11 C 4.344254 5.350464 3.994587 2.716992 1.453605 12 H 4.882234 5.822467 4.350869 3.734929 2.001753 13 H 4.901956 5.498412 3.722649 2.940199 2.078458 14 H 4.531994 5.945790 4.911642 2.528327 2.105278 15 H 4.003088 3.308273 3.116298 3.185218 4.064279 16 C 5.381181 4.563139 2.759123 3.933656 4.107890 17 O 6.008932 5.595931 4.060768 3.959932 4.694495 18 O 6.161296 5.136312 2.808985 4.847811 4.540547 19 C 5.625207 5.632257 4.748390 3.379254 4.793398 20 H 5.656468 5.426769 4.951401 3.859961 5.364386 21 H 4.790581 5.215164 4.510046 2.316652 3.943515 22 H 6.571673 6.723894 5.732797 4.073249 5.566009 11 12 13 14 15 11 C 0.000000 12 H 1.095817 0.000000 13 H 1.095158 1.813743 0.000000 14 H 1.094570 1.815960 1.805455 0.000000 15 H 4.807801 5.708433 4.429518 5.187305 0.000000 16 C 4.334921 5.093097 3.537653 4.939709 2.195129 17 O 4.641636 5.528778 3.772937 4.986743 2.650126 18 O 4.618731 5.171853 3.724050 5.377504 3.308553 19 C 4.832147 5.860714 4.179171 4.901433 2.454236 20 H 5.639346 6.667548 5.063929 5.739191 2.148054 21 H 4.011632 5.085135 3.538956 3.969798 2.418951 22 H 5.367209 6.387899 4.657997 5.301016 3.544705 16 17 18 19 20 16 C 0.000000 17 O 1.384467 0.000000 18 O 1.208466 2.186751 0.000000 19 C 2.462780 1.448348 3.520515 0.000000 20 H 2.816453 2.094759 3.937324 1.092495 0.000000 21 H 2.763599 2.102703 3.846823 1.099298 1.821376 22 H 3.286433 1.990429 4.170272 1.098573 1.802707 21 22 21 H 0.000000 22 H 1.806334 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2066124 0.6826230 0.6176496 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7709323425 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000024 -0.000375 0.000180 Rot= 1.000000 -0.000007 -0.000024 -0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.209913956407 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.94D-05 Max=9.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.70D-07 Max=6.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.47D-08 NDo= 69 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 0.000590270 0.000427041 0.000383725 2 6 0.000081757 -0.000001940 0.000426294 3 6 -0.000158680 -0.000336351 0.000055415 4 6 0.000008255 -0.000522510 -0.000092770 5 6 0.000740538 0.000189341 -0.000253946 6 1 0.000065671 0.000078985 0.000065569 7 1 -0.000009568 0.000009022 0.000063342 8 1 -0.000049256 -0.000007276 0.000006158 9 8 0.001023155 0.000584265 -0.000925861 10 8 0.000930611 -0.000539964 -0.000365940 11 6 0.000040036 -0.000524096 -0.000659914 12 1 -0.000009023 -0.000091037 -0.000046211 13 1 -0.000000069 -0.000014028 -0.000071533 14 1 -0.000019231 -0.000034223 -0.000072462 15 1 0.000036382 -0.000085672 -0.000005008 16 6 -0.000590179 0.000271111 0.000007960 17 8 -0.000904126 0.000151578 0.000674123 18 8 -0.001506702 0.001574989 -0.000394746 19 6 -0.000237537 -0.000861062 0.000935151 20 1 -0.000027867 -0.000136168 0.000037060 21 1 -0.000015426 -0.000049718 0.000103011 22 1 0.000010988 -0.000082285 0.000130581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574989 RMS 0.000470226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003523107 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17596 NET REACTION COORDINATE UP TO THIS POINT = 11.61331 # OF POINTS ALONG THE PATH = 113 # 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 1.869898 1.052182 -1.262668 2 6 0 1.115482 2.051886 -0.790537 3 6 0 0.074676 1.724983 0.205286 4 6 0 -1.008039 1.035654 -0.171808 5 6 0 1.647633 -0.338848 -0.774178 6 1 0 2.667972 1.168997 -1.994784 7 1 0 1.224609 3.092252 -1.098581 8 1 0 0.306040 1.963227 1.250579 9 8 0 1.076578 -1.259813 -1.309494 10 8 0 2.178777 -0.429693 0.490243 11 6 0 1.977582 -1.670569 1.220135 12 1 0 2.706533 -1.589316 2.034281 13 1 0 0.949275 -1.688409 1.596422 14 1 0 2.176264 -2.533253 0.576388 15 1 0 -1.254510 0.901157 -1.228916 16 6 0 -1.859409 0.316276 0.798797 17 8 0 -2.506668 -0.822125 0.349612 18 8 0 -2.013947 0.557765 1.972783 19 6 0 -2.296331 -1.310780 -0.997460 20 1 0 -2.710087 -0.607361 -1.723827 21 1 0 -1.230216 -1.514100 -1.171769 22 1 0 -2.871419 -2.246795 -0.991712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338454 0.000000 3 C 2.414616 1.477094 0.000000 4 C 3.077787 2.434111 1.337777 0.000000 5 C 1.490969 2.449298 2.773616 3.050361 0.000000 6 H 1.089295 2.154050 3.445957 4.105373 2.191933 7 H 2.145975 1.090487 2.211750 3.173834 3.472267 8 H 3.097105 2.197546 1.096780 2.147180 3.346499 9 O 2.444764 3.352340 3.493906 3.302897 1.208654 10 O 2.316043 2.988181 3.025074 3.569503 1.374455 11 C 3.686363 4.317718 4.022530 4.263225 2.420667 12 H 4.306662 4.875386 4.610475 5.055230 3.251519 13 H 4.066053 4.440159 3.788329 3.791865 2.815806 14 H 4.041204 4.900739 4.763084 4.841146 2.630379 15 H 3.128238 2.670809 2.121877 1.093761 3.188548 16 C 4.324225 3.793192 2.465237 1.477975 3.899075 17 O 5.026610 4.762337 3.629315 2.443177 4.330668 18 O 5.079059 4.434147 2.974691 2.416506 4.664427 19 C 4.797019 4.794873 4.035360 2.801276 4.068090 20 H 4.893160 4.751590 4.112932 2.829351 4.468071 21 H 4.025515 4.285312 3.753756 2.747823 3.133897 22 H 5.782452 5.866389 5.087957 3.862499 4.910134 6 7 8 9 10 6 H 0.000000 7 H 2.566201 0.000000 8 H 4.091687 2.763515 0.000000 9 O 2.983501 4.359687 4.187564 0.000000 10 O 2.995076 3.979811 3.132302 2.267817 0.000000 11 C 4.344592 5.350502 3.999931 2.716533 1.453614 12 H 4.882944 5.824775 4.358568 3.734455 2.001826 13 H 4.900557 5.494868 3.723950 2.940111 2.078383 14 H 4.534243 5.946216 4.916361 2.527353 2.105325 15 H 4.005516 3.311181 3.116281 3.179663 4.063758 16 C 5.387802 4.562593 2.757848 3.943218 4.118084 17 O 6.019773 5.598397 4.059711 3.972891 4.703953 18 O 6.167298 5.132752 2.806999 4.860893 4.555428 19 C 5.638108 5.638611 4.748172 3.387696 4.797516 20 H 5.670308 5.436902 4.955001 3.864738 5.369791 21 H 4.803357 5.220154 4.507733 2.324850 3.944547 22 H 6.584728 6.730104 5.731353 4.081887 5.567991 11 12 13 14 15 11 C 0.000000 12 H 1.095812 0.000000 13 H 1.095138 1.813697 0.000000 14 H 1.094582 1.815944 1.805474 0.000000 15 H 4.801880 5.704452 4.420980 5.179239 0.000000 16 C 4.341380 5.099561 3.541705 4.945295 2.195361 17 O 4.646092 5.532103 3.774722 4.990916 2.651293 18 O 4.632953 5.186200 3.737329 5.390935 3.308404 19 C 4.828407 5.856422 4.171904 4.896483 2.455937 20 H 5.636628 6.665387 5.058028 5.733802 2.153896 21 H 4.004455 5.077638 3.527527 3.962175 2.416055 22 H 5.360702 6.379848 4.648434 5.293402 3.546866 16 17 18 19 20 16 C 0.000000 17 O 1.384438 0.000000 18 O 1.208487 2.186676 0.000000 19 C 2.462671 1.448319 3.520446 0.000000 20 H 2.817870 2.094434 3.937899 1.092521 0.000000 21 H 2.762118 2.103037 3.846435 1.099238 1.821253 22 H 3.286247 1.990447 4.170017 1.098583 1.802710 21 22 21 H 0.000000 22 H 1.806325 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2075818 0.6809654 0.6154648 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6153300243 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= -0.000005 -0.000382 0.000179 Rot= 1.000000 -0.000008 -0.000025 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.210096883658 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.93D-05 Max=9.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.70D-07 Max=5.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.47D-08 NDo= 69 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 0.000550116 0.000406359 0.000380295 2 6 0.000079959 0.000004459 0.000424969 3 6 -0.000160183 -0.000299809 0.000062003 4 6 0.000021648 -0.000509197 -0.000085205 5 6 0.000694253 0.000178227 -0.000239773 6 1 0.000061431 0.000075018 0.000063958 7 1 -0.000007439 0.000009086 0.000062470 8 1 -0.000050602 -0.000001779 0.000005632 9 8 0.000983690 0.000551915 -0.000895076 10 8 0.000865415 -0.000523502 -0.000346674 11 6 0.000084400 -0.000531499 -0.000658265 12 1 -0.000002953 -0.000089463 -0.000048175 13 1 0.000004376 -0.000019692 -0.000067899 14 1 -0.000013698 -0.000033045 -0.000073936 15 1 0.000039057 -0.000085935 -0.000003513 16 6 -0.000569445 0.000269933 0.000002673 17 8 -0.000856972 0.000147380 0.000649717 18 8 -0.001478842 0.001551041 -0.000410742 19 6 -0.000216373 -0.000838361 0.000912801 20 1 -0.000024099 -0.000132363 0.000036536 21 1 -0.000014096 -0.000049979 0.000100950 22 1 0.000010358 -0.000078794 0.000127256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551041 RMS 0.000455974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003659322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 11.78927 # OF POINTS ALONG THE PATH = 114 # 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 1.874003 1.055206 -1.259770 2 6 0 1.116054 2.051988 -0.787262 3 6 0 0.073428 1.722810 0.205797 4 6 0 -1.007787 1.031816 -0.172474 5 6 0 1.652810 -0.337500 -0.775958 6 1 0 2.673831 1.175749 -1.989383 7 1 0 1.224038 3.093272 -1.092975 8 1 0 0.301446 1.963377 1.251373 9 8 0 1.082116 -1.256757 -1.314595 10 8 0 2.183607 -0.432642 0.488307 11 6 0 1.978379 -1.674695 1.215081 12 1 0 2.706789 -1.597444 2.030094 13 1 0 0.949705 -1.690505 1.590398 14 1 0 2.175248 -2.536433 0.569491 15 1 0 -1.250879 0.893281 -1.229811 16 6 0 -1.863687 0.318301 0.798598 17 8 0 -2.511503 -0.821291 0.353340 18 8 0 -2.022432 0.566687 1.970602 19 6 0 -2.297885 -1.317167 -0.990541 20 1 0 -2.712488 -0.618715 -1.721244 21 1 0 -1.231162 -1.518816 -1.162675 22 1 0 -2.870765 -2.254509 -0.980363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338404 0.000000 3 C 2.415710 1.477022 0.000000 4 C 3.080174 2.435039 1.337755 0.000000 5 C 1.490849 2.449059 2.775458 3.052539 0.000000 6 H 1.089307 2.153963 3.446764 4.108063 2.191987 7 H 2.145691 1.090593 2.211081 3.174581 3.471966 8 H 3.098960 2.197151 1.096856 2.146913 3.351163 9 O 2.444436 3.350676 3.493832 3.302983 1.208658 10 O 2.316316 2.990006 3.029627 3.572991 1.374469 11 C 3.686210 4.317540 4.023746 4.262358 2.420396 12 H 4.307353 4.877119 4.613755 5.055926 3.251501 13 H 4.064075 4.437025 3.786251 3.788207 2.815069 14 H 4.041882 4.900641 4.763515 4.838866 2.630300 15 H 3.129218 2.672232 2.121999 1.093731 3.186254 16 C 4.330154 3.794665 2.465051 1.478056 3.908331 17 O 5.035477 4.766118 3.629889 2.443696 4.341758 18 O 5.084896 4.434189 2.973851 2.416325 4.676382 19 C 4.806796 4.800782 4.036807 2.802018 4.076000 20 H 4.904169 4.760537 4.117955 2.833539 4.475318 21 H 4.034485 4.289639 3.752708 2.745199 3.140438 22 H 5.791813 5.871791 5.088646 3.863068 4.917258 6 7 8 9 10 6 H 0.000000 7 H 2.565607 0.000000 8 H 4.092807 2.761125 0.000000 9 O 2.984290 4.357983 4.190812 0.000000 10 O 2.994360 3.981620 3.140973 2.267797 0.000000 11 C 4.344798 5.350670 4.006119 2.716103 1.453621 12 H 4.883429 5.827086 4.367096 3.733975 2.001896 13 H 4.899270 5.491836 3.726396 2.940179 2.078302 14 H 4.536156 5.946610 4.921828 2.526319 2.105373 15 H 4.007504 3.314197 3.116263 3.173755 4.062721 16 C 5.394175 4.562078 2.756643 3.952739 4.128048 17 O 6.030274 5.600884 4.058758 3.985691 4.713101 18 O 6.173113 5.129201 2.805074 4.873981 4.570189 19 C 5.650687 5.645033 4.748122 3.396036 4.801369 20 H 5.683698 5.446999 4.958573 3.869299 5.374801 21 H 4.815921 5.225344 4.505794 2.333025 3.945398 22 H 6.597524 6.736382 5.730107 4.090536 5.569817 11 12 13 14 15 11 C 0.000000 12 H 1.095808 0.000000 13 H 1.095118 1.813653 0.000000 14 H 1.094594 1.815928 1.805492 0.000000 15 H 4.795843 5.700336 4.412720 5.170955 0.000000 16 C 4.348213 5.106458 3.546465 4.951261 2.195582 17 O 4.650799 5.535746 3.777009 4.995404 2.652414 18 O 4.647698 5.201205 3.751409 5.404904 3.308263 19 C 4.824834 5.852311 4.165028 4.891751 2.457549 20 H 5.633944 6.663258 5.052460 5.728444 2.159615 21 H 3.997395 5.070247 3.516399 3.954690 2.413112 22 H 5.354470 6.372102 4.639277 5.286187 3.548920 16 17 18 19 20 16 C 0.000000 17 O 1.384410 0.000000 18 O 1.208507 2.186598 0.000000 19 C 2.462580 1.448289 3.520390 0.000000 20 H 2.819231 2.094118 3.938411 1.092546 0.000000 21 H 2.760739 2.103358 3.846149 1.099177 1.821129 22 H 3.286070 1.990463 4.169773 1.098592 1.802714 21 22 21 H 0.000000 22 H 1.806316 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084963 0.6793517 0.6132864 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4603301379 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000013 -0.000388 0.000177 Rot= 1.000000 -0.000009 -0.000027 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.210274487908 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.91D-05 Max=9.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.69D-07 Max=5.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.44D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.38D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.47D-08 NDo= 69 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 0.000512611 0.000386733 0.000376490 2 6 0.000077770 0.000010326 0.000422607 3 6 -0.000161569 -0.000265815 0.000067712 4 6 0.000033695 -0.000496114 -0.000077669 5 6 0.000650948 0.000167844 -0.000226117 6 1 0.000057483 0.000071253 0.000062369 7 1 -0.000005546 0.000009122 0.000061490 8 1 -0.000051780 0.000003235 0.000004997 9 8 0.000945264 0.000522020 -0.000864648 10 8 0.000805501 -0.000507935 -0.000328521 11 6 0.000125030 -0.000538020 -0.000655914 12 1 0.000002589 -0.000087940 -0.000049904 13 1 0.000008455 -0.000024906 -0.000064571 14 1 -0.000008577 -0.000031914 -0.000075146 15 1 0.000041434 -0.000086015 -0.000001942 16 6 -0.000549675 0.000268444 -0.000002069 17 8 -0.000812430 0.000143292 0.000626392 18 8 -0.001451246 0.001526336 -0.000425603 19 6 -0.000196334 -0.000815803 0.000891083 20 1 -0.000020522 -0.000128587 0.000036020 21 1 -0.000012829 -0.000050131 0.000098988 22 1 0.000009726 -0.000075426 0.000123957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526336 RMS 0.000442516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003812017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 11.96524 # OF POINTS ALONG THE PATH = 115 # 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 1.877939 1.058171 -1.256819 2 6 0 1.116627 2.052134 -0.783918 3 6 0 0.072138 1.720835 0.206364 4 6 0 -1.007437 1.027967 -0.173100 5 6 0 1.657806 -0.336192 -0.777683 6 1 0 2.679485 1.182355 -1.983956 7 1 0 1.223618 3.094313 -1.087301 8 1 0 0.296629 1.963997 1.252177 9 8 0 1.087589 -1.253784 -1.319664 10 8 0 2.188237 -0.435589 0.486422 11 6 0 1.979504 -1.678987 1.209902 12 1 0 2.707528 -1.605665 2.025618 13 1 0 0.950559 -1.693122 1.584484 14 1 0 2.174666 -2.539603 0.562281 15 1 0 -1.246947 0.885167 -1.230660 16 6 0 -1.867935 0.320367 0.798350 17 8 0 -2.516221 -0.820458 0.357040 18 8 0 -2.031003 0.575723 1.968282 19 6 0 -2.299329 -1.323563 -0.983592 20 1 0 -2.714626 -0.630055 -1.718636 21 1 0 -1.232026 -1.523680 -1.153502 22 1 0 -2.870136 -2.262121 -0.968989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338354 0.000000 3 C 2.416805 1.476948 0.000000 4 C 3.082330 2.435912 1.337737 0.000000 5 C 1.490731 2.448880 2.777418 3.054500 0.000000 6 H 1.089324 2.153864 3.447567 4.110527 2.192010 7 H 2.145401 1.090700 2.210411 3.175399 3.471707 8 H 3.100987 2.196781 1.096927 2.146661 3.356189 9 O 2.444123 3.349173 3.494032 3.303049 1.208663 10 O 2.316569 2.991801 3.034217 3.576213 1.374481 11 C 3.686063 4.317538 4.025410 4.261703 2.420141 12 H 4.307973 4.878929 4.617420 5.056812 3.251458 13 H 4.062345 4.434393 3.784962 3.785125 2.814478 14 H 4.042418 4.900586 4.764308 4.836747 2.630146 15 H 3.129781 2.673551 2.122113 1.093705 3.183472 16 C 4.335856 3.796077 2.464881 1.478130 3.917371 17 O 5.044049 4.769817 3.630493 2.444208 4.352541 18 O 5.090566 4.434182 2.973018 2.416139 4.688201 19 C 4.816314 4.806657 4.038342 2.802780 4.083652 20 H 4.914777 4.769312 4.122907 2.837642 4.482177 21 H 4.043329 4.294090 3.751927 2.742724 3.146823 22 H 5.800983 5.877187 5.089437 3.863647 4.924232 6 7 8 9 10 6 H 0.000000 7 H 2.564980 0.000000 8 H 4.094084 2.758637 0.000000 9 O 2.984994 4.356426 4.194532 0.000000 10 O 2.993632 3.983378 3.150012 2.267778 0.000000 11 C 4.344880 5.350972 4.013127 2.715699 1.453627 12 H 4.883701 5.829413 4.376430 3.733489 2.001966 13 H 4.898093 5.489310 3.729956 2.940386 2.078215 14 H 4.537746 5.946984 4.928022 2.525230 2.105424 15 H 4.009070 3.317314 3.116244 3.167505 4.061189 16 C 5.400303 4.561596 2.755506 3.962203 4.137789 17 O 6.040437 5.603388 4.057905 3.998319 4.721948 18 O 6.178745 5.125665 2.803209 4.887054 4.584828 19 C 5.662944 5.651508 4.748232 3.404266 4.804965 20 H 5.696635 5.457038 4.962105 3.873635 5.379420 21 H 4.828270 5.230720 4.504217 2.341167 3.946073 22 H 6.610058 6.742715 5.729054 4.099183 5.571497 11 12 13 14 15 11 C 0.000000 12 H 1.095804 0.000000 13 H 1.095098 1.813612 0.000000 14 H 1.094606 1.815913 1.805511 0.000000 15 H 4.789699 5.696092 4.404729 5.162472 0.000000 16 C 4.355408 5.113771 3.551908 4.957599 2.195792 17 O 4.655749 5.539699 3.779779 5.000201 2.653488 18 O 4.662942 5.216840 3.766254 5.419387 3.308131 19 C 4.821427 5.848380 4.158529 4.887240 2.459072 20 H 5.631292 6.661157 5.047206 5.723123 2.165201 21 H 3.990455 5.062965 3.505561 3.947349 2.410128 22 H 5.348517 6.364664 4.630518 5.279377 3.550864 16 17 18 19 20 16 C 0.000000 17 O 1.384382 0.000000 18 O 1.208528 2.186518 0.000000 19 C 2.462503 1.448257 3.520347 0.000000 20 H 2.820533 2.093811 3.938858 1.092572 0.000000 21 H 2.759460 2.103667 3.845958 1.099114 1.821001 22 H 3.285900 1.990477 4.169541 1.098602 1.802718 21 22 21 H 0.000000 22 H 1.806307 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2093569 0.6777815 0.6111160 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3060417757 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000031 -0.000394 0.000175 Rot= 1.000000 -0.000009 -0.000028 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.210447085869 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.90D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.48D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.38D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=2.48D-08 NDo= 69 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 0.000477657 0.000368089 0.000372407 2 6 0.000075266 0.000015683 0.000419366 3 6 -0.000162844 -0.000234306 0.000072590 4 6 0.000044486 -0.000483223 -0.000070237 5 6 0.000610513 0.000158199 -0.000213006 6 1 0.000053812 0.000067686 0.000060814 7 1 -0.000003874 0.000009131 0.000060424 8 1 -0.000052798 0.000007773 0.000004272 9 8 0.000907823 0.000494466 -0.000834630 10 8 0.000750666 -0.000493313 -0.000311495 11 6 0.000162067 -0.000543557 -0.000652911 12 1 0.000007619 -0.000086451 -0.000051407 13 1 0.000012194 -0.000029671 -0.000061540 14 1 -0.000003858 -0.000030821 -0.000076102 15 1 0.000043521 -0.000085914 -0.000000321 16 6 -0.000530879 0.000266644 -0.000006298 17 8 -0.000770463 0.000139348 0.000604107 18 8 -0.001423855 0.001500956 -0.000439367 19 6 -0.000177395 -0.000793487 0.000870004 20 1 -0.000017144 -0.000124867 0.000035512 21 1 -0.000011624 -0.000050174 0.000097118 22 1 0.000009108 -0.000072190 0.000120702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500956 RMS 0.000429792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.003979794 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 12.14121 # OF POINTS ALONG THE PATH = 116 # 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 1.881709 1.061077 -1.253817 2 6 0 1.117198 2.052321 -0.780511 3 6 0 0.070805 1.719052 0.206982 4 6 0 -1.006997 1.024113 -0.173682 5 6 0 1.662625 -0.334922 -0.779352 6 1 0 2.684938 1.188814 -1.978509 7 1 0 1.223339 3.095373 -1.081572 8 1 0 0.291602 1.965070 1.252982 9 8 0 1.092989 -1.250888 -1.324695 10 8 0 2.192677 -0.438535 0.484585 11 6 0 1.980948 -1.683438 1.204607 12 1 0 2.708732 -1.613973 2.020870 13 1 0 0.951819 -1.696245 1.578675 14 1 0 2.174509 -2.542764 0.554775 15 1 0 -1.242732 0.876830 -1.231453 16 6 0 -1.872152 0.322473 0.798056 17 8 0 -2.520825 -0.819626 0.360710 18 8 0 -2.039650 0.584860 1.965826 19 6 0 -2.300665 -1.329959 -0.976617 20 1 0 -2.716502 -0.641367 -1.716003 21 1 0 -1.232808 -1.528681 -1.144253 22 1 0 -2.869536 -2.269625 -0.957605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338305 0.000000 3 C 2.417900 1.476872 0.000000 4 C 3.084263 2.436731 1.337722 0.000000 5 C 1.490614 2.448759 2.779488 3.056255 0.000000 6 H 1.089345 2.153753 3.448365 4.112774 2.192002 7 H 2.145106 1.090807 2.209743 3.176284 3.471489 8 H 3.103174 2.196433 1.096992 2.146422 3.361555 9 O 2.443826 3.347822 3.494487 3.303090 1.208668 10 O 2.316804 2.993574 3.038846 3.579185 1.374491 11 C 3.685927 4.317714 4.027510 4.261259 2.419900 12 H 4.308531 4.880823 4.621461 5.057885 3.251392 13 H 4.060853 4.432251 3.784439 3.782600 2.814024 14 H 4.042821 4.900581 4.765459 4.834795 2.629921 15 H 3.129949 2.674771 2.122219 1.093682 3.180226 16 C 4.341335 3.797429 2.464728 1.478198 3.926198 17 O 5.052331 4.773435 3.631124 2.444714 4.363019 18 O 5.096071 4.434129 2.972195 2.415949 4.699876 19 C 4.825572 4.812491 4.039956 2.803558 4.091049 20 H 4.924985 4.777903 4.127776 2.841652 4.488650 21 H 4.052044 4.298652 3.751401 2.740393 3.153053 22 H 5.809961 5.882570 5.090325 3.864233 4.931057 6 7 8 9 10 6 H 0.000000 7 H 2.564320 0.000000 8 H 4.095506 2.756059 0.000000 9 O 2.985619 4.355007 4.198693 0.000000 10 O 2.992894 3.985093 3.159405 2.267757 0.000000 11 C 4.344843 5.351413 4.020925 2.715315 1.453632 12 H 4.883771 5.831765 4.386539 3.732996 2.002034 13 H 4.897022 5.487279 3.734593 2.940718 2.078123 14 H 4.539024 5.947347 4.934916 2.524090 2.105477 15 H 4.010239 3.320528 3.116226 3.160929 4.059187 16 C 5.406194 4.561145 2.754435 3.971599 4.147316 17 O 6.050269 5.605904 4.057145 4.010764 4.730505 18 O 6.184195 5.122148 2.801403 4.900094 4.599348 19 C 5.674879 5.658020 4.748492 3.412375 4.808313 20 H 5.709118 5.466999 4.965589 3.877739 5.383657 21 H 4.840402 5.236264 4.502983 2.349268 3.946578 22 H 6.622328 6.749088 5.728187 4.107820 5.573042 11 12 13 14 15 11 C 0.000000 12 H 1.095801 0.000000 13 H 1.095078 1.813573 0.000000 14 H 1.094618 1.815897 1.805530 0.000000 15 H 4.783457 5.691728 4.396997 5.153810 0.000000 16 C 4.362950 5.121483 3.558004 4.964295 2.195993 17 O 4.660932 5.543950 3.783009 5.005300 2.654518 18 O 4.678657 5.233070 3.781826 5.434356 3.308007 19 C 4.818183 5.844626 4.152389 4.882954 2.460504 20 H 5.628668 6.659080 5.042246 5.717843 2.170647 21 H 3.983631 5.055790 3.494997 3.940161 2.407111 22 H 5.342842 6.357535 4.622145 5.272977 3.552697 16 17 18 19 20 16 C 0.000000 17 O 1.384355 0.000000 18 O 1.208548 2.186437 0.000000 19 C 2.462442 1.448224 3.520317 0.000000 20 H 2.821774 2.093514 3.939241 1.092598 0.000000 21 H 2.758278 2.103964 3.845860 1.099051 1.820871 22 H 3.285740 1.990490 4.169321 1.098611 1.802723 21 22 21 H 0.000000 22 H 1.806299 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101653 0.6762541 0.6089549 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1525674699 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000047 -0.000399 0.000172 Rot= 1.000000 -0.000010 -0.000030 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.210614966433 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.88D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.52D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.38D-08 Max=1.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=2.48D-08 NDo= 69 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 0.000445148 0.000350453 0.000368090 2 6 0.000072535 0.000020513 0.000415387 3 6 -0.000163996 -0.000205212 0.000076707 4 6 0.000054032 -0.000470540 -0.000062938 5 6 0.000572794 0.000149198 -0.000200425 6 1 0.000050408 0.000064312 0.000059298 7 1 -0.000002397 0.000009115 0.000059294 8 1 -0.000053664 0.000011861 0.000003468 9 8 0.000871317 0.000469152 -0.000805070 10 8 0.000700692 -0.000479633 -0.000295595 11 6 0.000195663 -0.000548054 -0.000649297 12 1 0.000012159 -0.000084976 -0.000052698 13 1 0.000015609 -0.000033993 -0.000058792 14 1 0.000000475 -0.000029762 -0.000076813 15 1 0.000045333 -0.000085642 0.000001337 16 6 -0.000512998 0.000264589 -0.000010106 17 8 -0.000731012 0.000135562 0.000582798 18 8 -0.001396633 0.001474976 -0.000452069 19 6 -0.000159532 -0.000771497 0.000849573 20 1 -0.000013968 -0.000121223 0.000035014 21 1 -0.000010484 -0.000050108 0.000095333 22 1 0.000008518 -0.000069090 0.000117503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474976 RMS 0.000417742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.004161511 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 12.31717 # OF POINTS ALONG THE PATH = 117 # 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 1.885318 1.063923 -1.250770 2 6 0 1.117764 2.052548 -0.777051 3 6 0 0.069430 1.717455 0.207647 4 6 0 -1.006471 1.020258 -0.174221 5 6 0 1.667272 -0.333689 -0.780963 6 1 0 2.690198 1.195124 -1.973046 7 1 0 1.223191 3.096450 -1.075798 8 1 0 0.286374 1.966576 1.253782 9 8 0 1.098311 -1.248066 -1.329678 10 8 0 2.196939 -0.441480 0.482794 11 6 0 1.982696 -1.688042 1.199202 12 1 0 2.710379 -1.622362 2.015864 13 1 0 0.953465 -1.699855 1.572962 14 1 0 2.174763 -2.545916 0.546991 15 1 0 -1.238250 0.868287 -1.232183 16 6 0 -1.876337 0.324614 0.797718 17 8 0 -2.525316 -0.818795 0.364349 18 8 0 -2.048365 0.594085 1.963234 19 6 0 -2.301893 -1.336350 -0.969620 20 1 0 -2.718119 -0.652642 -1.713346 21 1 0 -1.233506 -1.533808 -1.134931 22 1 0 -2.868962 -2.277016 -0.946221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338256 0.000000 3 C 2.418995 1.476794 0.000000 4 C 3.085986 2.437499 1.337711 0.000000 5 C 1.490497 2.448694 2.781662 3.057811 0.000000 6 H 1.089370 2.153631 3.449156 4.114816 2.191965 7 H 2.144806 1.090915 2.209077 3.177233 3.471310 8 H 3.105509 2.196106 1.097053 2.146197 3.367237 9 O 2.443543 3.346615 3.495180 3.303102 1.208673 10 O 2.317022 2.995330 3.043518 3.581924 1.374500 11 C 3.685804 4.318066 4.030034 4.261020 2.419673 12 H 4.309032 4.882803 4.625867 5.059139 3.251306 13 H 4.059591 4.430584 3.784654 3.780609 2.813697 14 H 4.043100 4.900633 4.766961 4.833010 2.629630 15 H 3.129744 2.675897 2.122316 1.093664 3.176539 16 C 4.346599 3.798722 2.464589 1.478260 3.934814 17 O 5.060329 4.776969 3.631780 2.445212 4.373198 18 O 5.101415 4.434033 2.971380 2.415756 4.711405 19 C 4.834573 4.818275 4.041641 2.804350 4.098194 20 H 4.934795 4.786303 4.132554 2.845565 4.494743 21 H 4.060626 4.303313 3.751116 2.738204 3.159128 22 H 5.818745 5.887930 5.091302 3.864824 4.937736 6 7 8 9 10 6 H 0.000000 7 H 2.563631 0.000000 8 H 4.097063 2.753396 0.000000 9 O 2.986169 4.353719 4.203265 0.000000 10 O 2.992145 3.986771 3.169134 2.267735 0.000000 11 C 4.344693 5.351993 4.029481 2.714950 1.453635 12 H 4.883651 5.834149 4.397391 3.732495 2.002101 13 H 4.896051 5.485729 3.740267 2.941158 2.078028 14 H 4.540005 5.947708 4.942484 2.522905 2.105532 15 H 4.011035 3.323832 3.116206 3.154041 4.056742 16 C 5.411854 4.560724 2.753426 3.980913 4.156639 17 O 6.059775 5.608428 4.056474 4.023018 4.738785 18 O 6.189469 5.118654 2.799653 4.913081 4.613751 19 C 5.686493 5.664557 4.748891 3.420355 4.811423 20 H 5.721151 5.476867 4.969017 3.881606 5.387524 21 H 4.852315 5.241960 4.502074 2.357317 3.946919 22 H 6.634334 6.755489 5.727497 4.116434 5.574462 11 12 13 14 15 11 C 0.000000 12 H 1.095798 0.000000 13 H 1.095059 1.813537 0.000000 14 H 1.094631 1.815881 1.805548 0.000000 15 H 4.777126 5.687250 4.389510 5.144988 0.000000 16 C 4.370824 5.129577 3.564723 4.971339 2.196185 17 O 4.666341 5.548489 3.786677 5.010694 2.655503 18 O 4.694816 5.249862 3.798085 5.449785 3.307894 19 C 4.815100 5.841044 4.146591 4.878895 2.461849 20 H 5.626069 6.657023 5.037559 5.712609 2.175949 21 H 3.976923 5.048721 3.484694 3.933131 2.404067 22 H 5.337444 6.350713 4.614145 5.266987 3.554423 16 17 18 19 20 16 C 0.000000 17 O 1.384329 0.000000 18 O 1.208568 2.186354 0.000000 19 C 2.462394 1.448190 3.520297 0.000000 20 H 2.822954 2.093226 3.939561 1.092625 0.000000 21 H 2.757190 2.104248 3.845849 1.098986 1.820740 22 H 3.285590 1.990501 4.169115 1.098620 1.802727 21 22 21 H 0.000000 22 H 1.806290 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2109235 0.6747688 0.6068046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0000008246 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000064 -0.000403 0.000170 Rot= 1.000000 -0.000011 -0.000031 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.210778391243 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.87D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.67D-07 Max=5.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.56D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.39D-08 Max=1.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.49D-08 NDo= 69 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 0.000414978 0.000333768 0.000363607 2 6 0.000069637 0.000024840 0.000410795 3 6 -0.000165017 -0.000178445 0.000080112 4 6 0.000062412 -0.000458054 -0.000055814 5 6 0.000537670 0.000140822 -0.000188380 6 1 0.000047256 0.000061127 0.000057829 7 1 -0.000001098 0.000009074 0.000058115 8 1 -0.000054386 0.000015511 0.000002603 9 8 0.000835688 0.000445956 -0.000776012 10 8 0.000655319 -0.000466892 -0.000280808 11 6 0.000225995 -0.000551464 -0.000645114 12 1 0.000016232 -0.000083504 -0.000053784 13 1 0.000018722 -0.000037883 -0.000056311 14 1 0.000004438 -0.000028734 -0.000077293 15 1 0.000046879 -0.000085202 0.000003012 16 6 -0.000496008 0.000262284 -0.000013536 17 8 -0.000694004 0.000131956 0.000562415 18 8 -0.001369557 0.001448473 -0.000463749 19 6 -0.000142719 -0.000749898 0.000829788 20 1 -0.000010994 -0.000117672 0.000034528 21 1 -0.000009408 -0.000049934 0.000093625 22 1 0.000007967 -0.000066129 0.000114372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448473 RMS 0.000406308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.004355393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 12.49314 # OF POINTS ALONG THE PATH = 118 # 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 1.888772 1.066709 -1.247681 2 6 0 1.118323 2.052813 -0.773542 3 6 0 0.068015 1.716039 0.208355 4 6 0 -1.005865 1.016404 -0.174713 5 6 0 1.671752 -0.332493 -0.782516 6 1 0 2.695272 1.201288 -1.967569 7 1 0 1.223163 3.097542 -1.069992 8 1 0 0.280958 1.968492 1.254572 9 8 0 1.103547 -1.245313 -1.334610 10 8 0 2.201036 -0.444425 0.481048 11 6 0 1.984738 -1.692790 1.193693 12 1 0 2.712448 -1.630825 2.010617 13 1 0 0.955477 -1.703931 1.567335 14 1 0 2.175416 -2.549060 0.538949 15 1 0 -1.233519 0.859555 -1.232843 16 6 0 -1.880489 0.326787 0.797336 17 8 0 -2.529696 -0.817965 0.367955 18 8 0 -2.057139 0.603387 1.960510 19 6 0 -2.303015 -1.342728 -0.962606 20 1 0 -2.719479 -0.663869 -1.710667 21 1 0 -1.234120 -1.539050 -1.125537 22 1 0 -2.868413 -2.284290 -0.934846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338207 0.000000 3 C 2.420087 1.476715 0.000000 4 C 3.087509 2.438220 1.337703 0.000000 5 C 1.490382 2.448682 2.783932 3.059179 0.000000 6 H 1.089400 2.153499 3.449940 4.116665 2.191900 7 H 2.144502 1.091023 2.208413 3.178242 3.471168 8 H 3.107981 2.195800 1.097109 2.145982 3.373213 9 O 2.443272 3.345541 3.496093 3.303081 1.208679 10 O 2.317226 2.997075 3.048236 3.584447 1.374506 11 C 3.685695 4.318591 4.032968 4.260983 2.419457 12 H 4.309482 4.884871 4.630623 5.060568 3.251201 13 H 4.058546 4.429373 3.785579 3.779129 2.813484 14 H 4.043265 4.900746 4.768804 4.831397 2.629281 15 H 3.129191 2.676935 2.122406 1.093648 3.172439 16 C 4.351655 3.799960 2.464464 1.478316 3.943221 17 O 5.068050 4.780421 3.632457 2.445702 4.383084 18 O 5.106600 4.433896 2.970576 2.415561 4.722784 19 C 4.843318 4.824002 4.043388 2.805152 4.105092 20 H 4.944212 4.794506 4.137237 2.849376 4.500464 21 H 4.069073 4.308059 3.751057 2.736150 3.165049 22 H 5.827338 5.893262 5.092361 3.865419 4.944270 6 7 8 9 10 6 H 0.000000 7 H 2.562913 0.000000 8 H 4.098744 2.750654 0.000000 9 O 2.986650 4.352552 4.208213 0.000000 10 O 2.991382 3.988419 3.179183 2.267712 0.000000 11 C 4.344436 5.352714 4.038757 2.714599 1.453638 12 H 4.883352 5.836572 4.408949 3.731987 2.002166 13 H 4.895174 5.484641 3.746930 2.941690 2.077930 14 H 4.540704 5.948074 4.950693 2.521682 2.105587 15 H 4.011484 3.327220 3.116186 3.146856 4.053881 16 C 5.417290 4.560334 2.752473 3.990133 4.165771 17 O 6.068965 5.610956 4.055885 4.035072 4.746803 18 O 6.194570 5.115186 2.797956 4.925996 4.628042 19 C 5.697792 5.671107 4.749418 3.428198 4.814308 20 H 5.732742 5.486629 4.972382 3.885231 5.391033 21 H 4.864010 5.247791 4.501470 2.365308 3.947103 22 H 6.646078 6.761906 5.726975 4.125015 5.575766 11 12 13 14 15 11 C 0.000000 12 H 1.095796 0.000000 13 H 1.095039 1.813503 0.000000 14 H 1.094644 1.815865 1.805567 0.000000 15 H 4.770714 5.682665 4.382255 5.136023 0.000000 16 C 4.379014 5.138031 3.572032 4.978717 2.196369 17 O 4.671967 5.553301 3.790762 5.016373 2.656445 18 O 4.711391 5.267179 3.814991 5.465645 3.307789 19 C 4.812171 5.837630 4.141116 4.875064 2.463108 20 H 5.623490 6.654982 5.033123 5.707426 2.181104 21 H 3.970329 5.041755 3.474635 3.926267 2.401004 22 H 5.332318 6.344193 4.606502 5.261405 3.556043 16 17 18 19 20 16 C 0.000000 17 O 1.384303 0.000000 18 O 1.208588 2.186270 0.000000 19 C 2.462358 1.448155 3.520287 0.000000 20 H 2.824072 2.092948 3.939818 1.092651 0.000000 21 H 2.756190 2.104519 3.845918 1.098920 1.820606 22 H 3.285449 1.990510 4.168924 1.098628 1.802732 21 22 21 H 0.000000 22 H 1.806283 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2116341 0.6733243 0.6046661 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8484261048 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000079 -0.000408 0.000168 Rot= 1.000000 -0.000012 -0.000032 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.210937595630 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.86D-05 Max=8.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.66D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.60D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.39D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.49D-08 NDo= 69 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 0.000387035 0.000318006 0.000359004 2 6 0.000066638 0.000028671 0.000405692 3 6 -0.000165899 -0.000153910 0.000082865 4 6 0.000069677 -0.000445767 -0.000048899 5 6 0.000504982 0.000133022 -0.000176857 6 1 0.000044343 0.000058123 0.000056411 7 1 0.000000040 0.000009009 0.000056902 8 1 -0.000054969 0.000018745 0.000001690 9 8 0.000800895 0.000424759 -0.000747490 10 8 0.000614290 -0.000455054 -0.000267113 11 6 0.000253243 -0.000553774 -0.000640402 12 1 0.000019865 -0.000082025 -0.000054678 13 1 0.000021549 -0.000041354 -0.000054078 14 1 0.000008048 -0.000027733 -0.000077555 15 1 0.000048175 -0.000084608 0.000004689 16 6 -0.000479880 0.000259762 -0.000016637 17 8 -0.000659344 0.000128536 0.000542901 18 8 -0.001342605 0.001421520 -0.000474443 19 6 -0.000126926 -0.000728744 0.000810636 20 1 -0.000008221 -0.000114225 0.000034056 21 1 -0.000008397 -0.000049656 0.000091988 22 1 0.000007461 -0.000063305 0.000111318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421520 RMS 0.000395432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.004560974 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 12.66911 # OF POINTS ALONG THE PATH = 119 # 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 1.892077 1.069436 -1.244551 2 6 0 1.118872 2.053113 -0.769993 3 6 0 0.066560 1.714793 0.209101 4 6 0 -1.005187 1.012556 -0.175158 5 6 0 1.676070 -0.331330 -0.784010 6 1 0 2.700167 1.207308 -1.962079 7 1 0 1.223246 3.098646 -1.064162 8 1 0 0.275363 1.970797 1.255344 9 8 0 1.108692 -1.242622 -1.339482 10 8 0 2.204981 -0.447371 0.479344 11 6 0 1.987058 -1.697676 1.188087 12 1 0 2.714917 -1.639353 2.005145 13 1 0 0.957835 -1.708450 1.561787 14 1 0 2.176451 -2.552195 0.530668 15 1 0 -1.228558 0.850651 -1.233426 16 6 0 -1.884608 0.328990 0.796914 17 8 0 -2.533969 -0.817136 0.371528 18 8 0 -2.065965 0.612753 1.957655 19 6 0 -2.304032 -1.349088 -0.955577 20 1 0 -2.720589 -0.675043 -1.707965 21 1 0 -1.234652 -1.544396 -1.116074 22 1 0 -2.867887 -2.291446 -0.923488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338160 0.000000 3 C 2.421178 1.476633 0.000000 4 C 3.088846 2.438896 1.337697 0.000000 5 C 1.490269 2.448721 2.786290 3.060371 0.000000 6 H 1.089433 2.153357 3.450717 4.118332 2.191809 7 H 2.144194 1.091132 2.207752 3.179309 3.471062 8 H 3.110577 2.195512 1.097161 2.145779 3.379458 9 O 2.443013 3.344591 3.497206 3.303023 1.208685 10 O 2.317418 2.998815 3.053003 3.586772 1.374510 11 C 3.685601 4.319287 4.036295 4.261142 2.419253 12 H 4.309887 4.887029 4.635716 5.062165 3.251079 13 H 4.057707 4.428598 3.787179 3.778135 2.813376 14 H 4.043325 4.900924 4.770978 4.829955 2.628879 15 H 3.128314 2.677893 2.122488 1.093636 3.167951 16 C 4.356511 3.801143 2.464352 1.478367 3.951426 17 O 5.075504 4.783790 3.633152 2.446183 4.392687 18 O 5.111632 4.433722 2.969781 2.415364 4.734010 19 C 4.851813 4.829667 4.045188 2.805961 4.111749 20 H 4.953245 4.802508 4.141818 2.853085 4.505822 21 H 4.077383 4.312878 3.751207 2.734225 3.170819 22 H 5.835741 5.898560 5.093496 3.866017 4.950662 6 7 8 9 10 6 H 0.000000 7 H 2.562169 0.000000 8 H 4.100537 2.747841 0.000000 9 O 2.987068 4.351497 4.213504 0.000000 10 O 2.990605 3.990043 3.189535 2.267687 0.000000 11 C 4.344077 5.353572 4.048718 2.714260 1.453640 12 H 4.882885 5.839037 4.421177 3.731472 2.002230 13 H 4.894384 5.483996 3.754535 2.942297 2.077830 14 H 4.541137 5.948452 4.959511 2.520427 2.105644 15 H 4.011610 3.330687 3.116165 3.139390 4.050633 16 C 5.422513 4.559972 2.751574 3.999249 4.174724 17 O 6.077850 5.613485 4.055372 4.046921 4.754576 18 O 6.199502 5.111746 2.796309 4.938823 4.642225 19 C 5.708783 5.677659 4.750061 3.435899 4.816979 20 H 5.743902 5.496275 4.975681 3.888613 5.394200 21 H 4.875489 5.253741 4.501150 2.373233 3.947138 22 H 6.657565 6.768327 5.726609 4.133553 5.576966 11 12 13 14 15 11 C 0.000000 12 H 1.095793 0.000000 13 H 1.095020 1.813471 0.000000 14 H 1.094657 1.815849 1.805585 0.000000 15 H 4.764229 5.677979 4.375217 5.126936 0.000000 16 C 4.387504 5.146827 3.579899 4.986413 2.196545 17 O 4.677799 5.558376 3.795240 5.022331 2.657346 18 O 4.728353 5.284986 3.832501 5.481906 3.307695 19 C 4.809393 5.834378 4.135944 4.871459 2.464284 20 H 5.620928 6.652954 5.028917 5.702295 2.186112 21 H 3.963846 5.034890 3.464802 3.919571 2.397928 22 H 5.327458 6.337967 4.599199 5.256226 3.557561 16 17 18 19 20 16 C 0.000000 17 O 1.384278 0.000000 18 O 1.208607 2.186186 0.000000 19 C 2.462333 1.448120 3.520286 0.000000 20 H 2.825131 2.092680 3.940015 1.092678 0.000000 21 H 2.755275 2.104779 3.846061 1.098853 1.820472 22 H 3.285317 1.990518 4.168746 1.098637 1.802737 21 22 21 H 0.000000 22 H 1.806276 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2122998 0.6719192 0.6025404 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.6979169882 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000094 -0.000411 0.000166 Rot= 1.000000 -0.000012 -0.000034 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.211092790133 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.85D-05 Max=8.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.66D-07 Max=6.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=9.64D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.39D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.49D-08 NDo= 69 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 0.000361206 0.000303102 0.000354323 2 6 0.000063576 0.000032038 0.000400175 3 6 -0.000166633 -0.000131513 0.000085007 4 6 0.000075931 -0.000433663 -0.000042232 5 6 0.000474604 0.000125776 -0.000165863 6 1 0.000041652 0.000055292 0.000055049 7 1 0.000001032 0.000008923 0.000055669 8 1 -0.000055419 0.000021582 0.000000743 9 8 0.000766894 0.000405446 -0.000719519 10 8 0.000577320 -0.000444087 -0.000254476 11 6 0.000277596 -0.000554981 -0.000635194 12 1 0.000023084 -0.000080532 -0.000055391 13 1 0.000024108 -0.000044423 -0.000052075 14 1 0.000011327 -0.000026759 -0.000077613 15 1 0.000049228 -0.000083862 0.000006347 16 6 -0.000464579 0.000257014 -0.000019414 17 8 -0.000626935 0.000125309 0.000524204 18 8 -0.001315778 0.001394186 -0.000484207 19 6 -0.000112127 -0.000708059 0.000792109 20 1 -0.000005642 -0.000110892 0.000033598 21 1 -0.000007449 -0.000049282 0.000090416 22 1 0.000007003 -0.000060617 0.000108344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394186 RMS 0.000385064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.004776056 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 12.84508 # OF POINTS ALONG THE PATH = 120 # 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 1.895239 1.072104 -1.241384 2 6 0 1.119411 2.053445 -0.766407 3 6 0 0.065067 1.713712 0.209882 4 6 0 -1.004441 1.008718 -0.175555 5 6 0 1.680233 -0.330200 -0.785446 6 1 0 2.704892 1.213186 -1.956579 7 1 0 1.223431 3.099760 -1.058315 8 1 0 0.269601 1.973465 1.256094 9 8 0 1.113738 -1.239987 -1.344290 10 8 0 2.208789 -0.450319 0.477679 11 6 0 1.989645 -1.702690 1.182391 12 1 0 2.717761 -1.647939 1.999463 13 1 0 0.960519 -1.713389 1.556306 14 1 0 2.177854 -2.555323 0.522166 15 1 0 -1.223383 0.841591 -1.233927 16 6 0 -1.888695 0.331219 0.796451 17 8 0 -2.538138 -0.816308 0.375067 18 8 0 -2.074836 0.622175 1.954672 19 6 0 -2.304946 -1.355425 -0.948535 20 1 0 -2.721454 -0.686159 -1.705242 21 1 0 -1.235100 -1.549834 -1.106543 22 1 0 -2.867382 -2.298485 -0.912154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338112 0.000000 3 C 2.422264 1.476550 0.000000 4 C 3.090009 2.439530 1.337693 0.000000 5 C 1.490156 2.448806 2.788730 3.061396 0.000000 6 H 1.089470 2.153206 3.451486 4.119831 2.191693 7 H 2.143882 1.091240 2.207093 3.180430 3.470988 8 H 3.113286 2.195241 1.097209 2.145586 3.385948 9 O 2.442765 3.343752 3.498499 3.302923 1.208692 10 O 2.317598 3.000555 3.057824 3.588920 1.374512 11 C 3.685523 4.320148 4.039997 4.261491 2.419059 12 H 4.310251 4.889275 4.641130 5.063923 3.250941 13 H 4.057060 4.428237 3.789421 3.777602 2.813361 14 H 4.043291 4.901170 4.773473 4.828685 2.628430 15 H 3.127139 2.678777 2.122565 1.093626 3.163103 16 C 4.361174 3.802274 2.464251 1.478413 3.959435 17 O 5.082701 4.787077 3.633863 2.446657 4.402016 18 O 5.116513 4.433511 2.968995 2.415166 4.745083 19 C 4.860063 4.835265 4.047035 2.806775 4.118172 20 H 4.961906 4.810310 4.146296 2.856691 4.510829 21 H 4.085556 4.317759 3.751551 2.732422 3.176441 22 H 5.843957 5.903817 5.094697 3.866616 4.956915 6 7 8 9 10 6 H 0.000000 7 H 2.561400 0.000000 8 H 4.102430 2.744963 0.000000 9 O 2.987428 4.350543 4.219104 0.000000 10 O 2.989812 3.991650 3.200173 2.267660 0.000000 11 C 4.343621 5.354566 4.059323 2.713931 1.453643 12 H 4.882261 5.841548 4.434034 3.730951 2.002292 13 H 4.893673 5.483773 3.763029 2.942964 2.077729 14 H 4.541321 5.948849 4.968903 2.519147 2.105701 15 H 4.011441 3.334227 3.116143 3.131659 4.047028 16 C 5.427530 4.559639 2.750724 4.008250 4.183514 17 O 6.086442 5.616010 4.054928 4.058558 4.762120 18 O 6.204271 5.108335 2.794706 4.951546 4.656307 19 C 5.719475 5.684204 4.750809 3.443450 4.819450 20 H 5.754643 5.505799 4.978908 3.891749 5.397041 21 H 4.886756 5.259794 4.501091 2.381086 3.947032 22 H 6.668800 6.774745 5.726388 4.142038 5.578070 11 12 13 14 15 11 C 0.000000 12 H 1.095791 0.000000 13 H 1.095000 1.813442 0.000000 14 H 1.094670 1.815834 1.805603 0.000000 15 H 4.757679 5.673200 4.368381 5.117744 0.000000 16 C 4.396278 5.155942 3.588290 4.994414 2.196715 17 O 4.683830 5.563699 3.800090 5.028557 2.658208 18 O 4.745674 5.303245 3.850576 5.498539 3.307610 19 C 4.806761 5.831281 4.131056 4.868080 2.465382 20 H 5.618382 6.650934 5.024920 5.697222 2.190976 21 H 3.957470 5.028122 3.455178 3.913049 2.394844 22 H 5.322857 6.332026 4.592218 5.251442 3.558982 16 17 18 19 20 16 C 0.000000 17 O 1.384254 0.000000 18 O 1.208627 2.186100 0.000000 19 C 2.462318 1.448084 3.520293 0.000000 20 H 2.826131 2.092421 3.940155 1.092704 0.000000 21 H 2.754439 2.105026 3.846273 1.098786 1.820336 22 H 3.285195 1.990525 4.168582 1.098645 1.802742 21 22 21 H 0.000000 22 H 1.806270 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2129236 0.6705521 0.6004282 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5485369582 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000108 -0.000415 0.000164 Rot= 1.000000 -0.000013 -0.000035 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.211244162150 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.84D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=6.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=9.68D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.39D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.50D-08 NDo= 69 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 0.000337366 0.000289036 0.000349595 2 6 0.000060505 0.000034947 0.000394321 3 6 -0.000167203 -0.000111146 0.000086598 4 6 0.000081194 -0.000421760 -0.000035816 5 6 0.000446380 0.000119047 -0.000155368 6 1 0.000039172 0.000052627 0.000053744 7 1 0.000001896 0.000008816 0.000054427 8 1 -0.000055741 0.000024046 -0.000000226 9 8 0.000733642 0.000387875 -0.000692128 10 8 0.000544145 -0.000433925 -0.000242856 11 6 0.000299243 -0.000555108 -0.000629528 12 1 0.000025919 -0.000079022 -0.000055932 13 1 0.000026414 -0.000047108 -0.000050282 14 1 0.000014293 -0.000025810 -0.000077483 15 1 0.000050057 -0.000082979 0.000007978 16 6 -0.000450038 0.000254092 -0.000021964 17 8 -0.000596672 0.000122263 0.000506269 18 8 -0.001289075 0.001366540 -0.000493040 19 6 -0.000098275 -0.000687881 0.000774180 20 1 -0.000003253 -0.000107676 0.000033156 21 1 -0.000006565 -0.000048815 0.000088900 22 1 0.000006595 -0.000058059 0.000105456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366540 RMS 0.000375151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.004997795 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 13.02105 # OF POINTS ALONG THE PATH = 121 # 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 1.898267 1.074715 -1.238181 2 6 0 1.119936 2.053809 -0.762791 3 6 0 0.063535 1.712784 0.210693 4 6 0 -1.003635 1.004891 -0.175903 5 6 0 1.684248 -0.329102 -0.786822 6 1 0 2.709457 1.218925 -1.951068 7 1 0 1.223709 3.100883 -1.052458 8 1 0 0.263681 1.976473 1.256816 9 8 0 1.118682 -1.237404 -1.349029 10 8 0 2.212473 -0.453273 0.476049 11 6 0 1.992484 -1.707825 1.176610 12 1 0 2.720958 -1.656575 1.993588 13 1 0 0.963511 -1.718723 1.550882 14 1 0 2.179609 -2.558441 0.513461 15 1 0 -1.218014 0.832393 -1.234341 16 6 0 -1.892750 0.333472 0.795950 17 8 0 -2.542209 -0.815480 0.378570 18 8 0 -2.083744 0.631640 1.951564 19 6 0 -2.305760 -1.361737 -0.941482 20 1 0 -2.722083 -0.697214 -1.702497 21 1 0 -1.235467 -1.555354 -1.096945 22 1 0 -2.866895 -2.305407 -0.900847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338065 0.000000 3 C 2.423346 1.476465 0.000000 4 C 3.091010 2.440127 1.337693 0.000000 5 C 1.490045 2.448936 2.791244 3.062266 0.000000 6 H 1.089511 2.153046 3.452247 4.121174 2.191555 7 H 2.143567 1.091349 2.206439 3.181602 3.470945 8 H 3.116095 2.194986 1.097253 2.145401 3.392660 9 O 2.442526 3.343016 3.499954 3.302777 1.208699 10 O 2.317770 3.002302 3.062703 3.590909 1.374512 11 C 3.685461 4.321169 4.044058 4.262024 2.418874 12 H 4.310580 4.891609 4.646847 5.065835 3.250789 13 H 4.056592 4.428266 3.792269 3.777502 2.813426 14 H 4.043171 4.901487 4.776275 4.827587 2.627940 15 H 3.125691 2.679595 2.122635 1.093620 3.157922 16 C 4.365655 3.803355 2.464160 1.478455 3.967253 17 O 5.089651 4.790285 3.634585 2.447121 4.411081 18 O 5.121250 4.433266 2.968217 2.414968 4.756001 19 C 4.868077 4.840793 4.048919 2.807591 4.124369 20 H 4.970207 4.817913 4.150669 2.860195 4.515498 21 H 4.093593 4.322689 3.752073 2.730736 3.181919 22 H 5.851990 5.909030 5.095959 3.867215 4.963032 6 7 8 9 10 6 H 0.000000 7 H 2.560608 0.000000 8 H 4.104414 2.742024 0.000000 9 O 2.987737 4.349681 4.224980 0.000000 10 O 2.989002 3.993246 3.211082 2.267630 0.000000 11 C 4.343073 5.355692 4.070533 2.713610 1.453644 12 H 4.881490 5.844105 4.447480 3.730426 2.002353 13 H 4.893032 5.483948 3.772361 2.943676 2.077628 14 H 4.541271 5.949269 4.978836 2.517851 2.105758 15 H 4.011002 3.337835 3.116120 3.123678 4.043094 16 C 5.432352 4.559331 2.749918 4.017128 4.192155 17 O 6.094753 5.618530 4.054546 4.069980 4.769454 18 O 6.208882 5.104954 2.793144 4.964149 4.670295 19 C 5.729877 5.690733 4.751651 3.450848 4.821734 20 H 5.764981 5.515194 4.982060 3.894640 5.399575 21 H 4.897814 5.265935 4.501271 2.388861 3.946794 22 H 6.679789 6.781150 5.726300 4.150460 5.579088 11 12 13 14 15 11 C 0.000000 12 H 1.095789 0.000000 13 H 1.094981 1.813414 0.000000 14 H 1.094683 1.815819 1.805620 0.000000 15 H 4.751072 5.668332 4.361733 5.108464 0.000000 16 C 4.405320 5.165358 3.597173 5.002706 2.196878 17 O 4.690052 5.569259 3.805290 5.035044 2.659033 18 O 4.763327 5.321922 3.869175 5.515518 3.307534 19 C 4.804268 5.828332 4.126433 4.864924 2.466407 20 H 5.615847 6.648918 5.021111 5.692207 2.195698 21 H 3.951198 5.021447 3.445748 3.906703 2.391760 22 H 5.318505 6.326360 4.585541 5.247046 3.560311 16 17 18 19 20 16 C 0.000000 17 O 1.384231 0.000000 18 O 1.208646 2.186015 0.000000 19 C 2.462312 1.448047 3.520307 0.000000 20 H 2.827074 2.092171 3.940241 1.092731 0.000000 21 H 2.753677 2.105262 3.846547 1.098718 1.820199 22 H 3.285082 1.990530 4.168432 1.098652 1.802747 21 22 21 H 0.000000 22 H 1.806264 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2135090 0.6692212 0.5983301 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4003387932 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000121 -0.000417 0.000162 Rot= 1.000000 -0.000014 -0.000036 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.211391877913 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.82D-05 Max=8.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=2.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.64D-07 Max=6.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=9.71D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.40D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=2.50D-08 NDo= 69 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 0.000315395 0.000275756 0.000344845 2 6 0.000057459 0.000037426 0.000388203 3 6 -0.000167600 -0.000092697 0.000087689 4 6 0.000085547 -0.000410050 -0.000029675 5 6 0.000420169 0.000112792 -0.000145365 6 1 0.000036888 0.000050119 0.000052495 7 1 0.000002644 0.000008689 0.000053183 8 1 -0.000055943 0.000026159 -0.000001205 9 8 0.000701110 0.000371925 -0.000665321 10 8 0.000514488 -0.000424509 -0.000232211 11 6 0.000318372 -0.000554190 -0.000623438 12 1 0.000028399 -0.000077492 -0.000056314 13 1 0.000028482 -0.000049429 -0.000048677 14 1 0.000016965 -0.000024887 -0.000077182 15 1 0.000050673 -0.000081966 0.000009569 16 6 -0.000436227 0.000251003 -0.000024292 17 8 -0.000568432 0.000119397 0.000489044 18 8 -0.001262499 0.001338642 -0.000500999 19 6 -0.000085338 -0.000668218 0.000756829 20 1 -0.000001045 -0.000104581 0.000032731 21 1 -0.000005744 -0.000048264 0.000087434 22 1 0.000006237 -0.000055626 0.000102656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338642 RMS 0.000365651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.005225920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 13.19702 # OF POINTS ALONG THE PATH = 122 # 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 1.901168 1.077271 -1.234945 2 6 0 1.120449 2.054199 -0.759147 3 6 0 0.061968 1.712002 0.211530 4 6 0 -1.002774 1.001079 -0.176203 5 6 0 1.688122 -0.328034 -0.788140 6 1 0 2.713872 1.224531 -1.945545 7 1 0 1.224072 3.102013 -1.046597 8 1 0 0.257615 1.979796 1.257506 9 8 0 1.123518 -1.234865 -1.353695 10 8 0 2.216047 -0.456232 0.474451 11 6 0 1.995563 -1.713070 1.170750 12 1 0 2.724485 -1.665252 1.987533 13 1 0 0.966791 -1.724427 1.545506 14 1 0 2.181699 -2.561551 0.504572 15 1 0 -1.212467 0.823072 -1.234663 16 6 0 -1.896775 0.335746 0.795412 17 8 0 -2.546185 -0.814653 0.382037 18 8 0 -2.092683 0.641142 1.948333 19 6 0 -2.306476 -1.368020 -0.934419 20 1 0 -2.722483 -0.708206 -1.699732 21 1 0 -1.235753 -1.560944 -1.087280 22 1 0 -2.866422 -2.312213 -0.889571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338019 0.000000 3 C 2.424424 1.476379 0.000000 4 C 3.091862 2.440688 1.337694 0.000000 5 C 1.489934 2.449107 2.793826 3.062993 0.000000 6 H 1.089554 2.152879 3.452999 4.122373 2.191395 7 H 2.143249 1.091457 2.205788 3.182821 3.470931 8 H 3.118994 2.194745 1.097295 2.145225 3.399573 9 O 2.442297 3.342371 3.501549 3.302582 1.208707 10 O 2.317933 3.004058 3.067642 3.592759 1.374509 11 C 3.685414 4.322343 4.048458 4.262735 2.418697 12 H 4.310875 4.894027 4.652852 5.067892 3.250625 13 H 4.056288 4.428663 3.795687 3.777810 2.813563 14 H 4.042974 4.901876 4.779372 4.826661 2.627417 15 H 3.123994 2.680352 2.122701 1.093616 3.152434 16 C 4.369963 3.804389 2.464077 1.478493 3.974887 17 O 5.096367 4.793414 3.635316 2.447577 4.419895 18 O 5.125847 4.432989 2.967448 2.414769 4.766767 19 C 4.875861 4.846247 4.050835 2.808408 4.130348 20 H 4.978162 4.825319 4.154937 2.863598 4.519841 21 H 4.101494 4.327658 3.752755 2.729158 3.187255 22 H 5.859846 5.914195 5.097274 3.867814 4.969016 6 7 8 9 10 6 H 0.000000 7 H 2.559795 0.000000 8 H 4.106478 2.739032 0.000000 9 O 2.988001 4.348900 4.231100 0.000000 10 O 2.988173 3.994835 3.222246 2.267599 0.000000 11 C 4.342438 5.356944 4.082310 2.713294 1.453646 12 H 4.880581 5.846708 4.461475 3.729897 2.002413 13 H 4.892452 5.484497 3.782478 2.944418 2.077527 14 H 4.541003 5.949717 4.989273 2.516545 2.105815 15 H 4.010320 3.341507 3.116097 3.115462 4.038862 16 C 5.436990 4.559048 2.749151 4.025873 4.200662 17 O 6.102796 5.621042 4.054219 4.081184 4.776596 18 O 6.213341 5.101603 2.791619 4.976619 4.684198 19 C 5.739999 5.697240 4.752575 3.458089 4.823846 20 H 5.774934 5.524460 4.985137 3.897286 5.401819 21 H 4.908670 5.272150 4.501668 2.396553 3.946431 22 H 6.690540 6.787536 5.726333 4.158811 5.580028 11 12 13 14 15 11 C 0.000000 12 H 1.095787 0.000000 13 H 1.094962 1.813388 0.000000 14 H 1.094696 1.815804 1.805636 0.000000 15 H 4.744416 5.663382 4.355256 5.099115 0.000000 16 C 4.414615 5.175055 3.606517 5.011275 2.197036 17 O 4.696456 5.575042 3.810820 5.041781 2.659825 18 O 4.781286 5.340982 3.888259 5.532813 3.307468 19 C 4.801909 5.825523 4.122054 4.861988 2.467363 20 H 5.613321 6.646903 5.017471 5.687253 2.200284 21 H 3.945028 5.014862 3.436494 3.900536 2.388681 22 H 5.314394 6.320959 4.579150 5.243026 3.561554 16 17 18 19 20 16 C 0.000000 17 O 1.384208 0.000000 18 O 1.208666 2.185929 0.000000 19 C 2.462313 1.448010 3.520326 0.000000 20 H 2.827962 2.091931 3.940274 1.092758 0.000000 21 H 2.752983 2.105487 3.846876 1.098650 1.820062 22 H 3.284977 1.990534 4.168294 1.098659 1.802753 21 22 21 H 0.000000 22 H 1.806259 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2140591 0.6679248 0.5962466 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2533656021 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000134 -0.000420 0.000160 Rot= 1.000000 -0.000014 -0.000037 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.211536084498 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.88D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.81D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.64D-07 Max=6.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=9.74D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.40D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=2.51D-08 NDo= 69 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 0.000295173 0.000263217 0.000340091 2 6 0.000054462 0.000039499 0.000381877 3 6 -0.000167819 -0.000076053 0.000088326 4 6 0.000089059 -0.000398530 -0.000023820 5 6 0.000395830 0.000106979 -0.000135832 6 1 0.000034786 0.000047758 0.000051303 7 1 0.000003288 0.000008545 0.000051946 8 1 -0.000056028 0.000027944 -0.000002183 9 8 0.000669268 0.000357468 -0.000639104 10 8 0.000488080 -0.000415777 -0.000222491 11 6 0.000335171 -0.000552269 -0.000616956 12 1 0.000030552 -0.000075942 -0.000056546 13 1 0.000030327 -0.000051407 -0.000047242 14 1 0.000019362 -0.000023989 -0.000076723 15 1 0.000051091 -0.000080834 0.000011111 16 6 -0.000423103 0.000247764 -0.000026422 17 8 -0.000542096 0.000116706 0.000472476 18 8 -0.001236060 0.001310551 -0.000508119 19 6 -0.000073274 -0.000649075 0.000740028 20 1 0.000000989 -0.000101605 0.000032323 21 1 -0.000004982 -0.000047635 0.000086013 22 1 0.000005927 -0.000053313 0.000099945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310551 RMS 0.000356521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.005459001 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 13.37299 # OF POINTS ALONG THE PATH = 123 # 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 1.903948 1.079772 -1.231676 2 6 0 1.120947 2.054615 -0.755481 3 6 0 0.060365 1.711357 0.212391 4 6 0 -1.001864 0.997284 -0.176455 5 6 0 1.691860 -0.326994 -0.789400 6 1 0 2.718147 1.230008 -1.940011 7 1 0 1.224513 3.103147 -1.040735 8 1 0 0.251412 1.983410 1.258158 9 8 0 1.128241 -1.232366 -1.358284 10 8 0 2.219527 -0.459201 0.472881 11 6 0 1.998868 -1.718419 1.164815 12 1 0 2.728320 -1.673963 1.981313 13 1 0 0.970342 -1.730476 1.540168 14 1 0 2.184108 -2.564653 0.495515 15 1 0 -1.206760 0.813643 -1.234890 16 6 0 -1.900771 0.338039 0.794837 17 8 0 -2.550073 -0.813826 0.385469 18 8 0 -2.101647 0.650670 1.944981 19 6 0 -2.307097 -1.374271 -0.927348 20 1 0 -2.722663 -0.719136 -1.696945 21 1 0 -1.235961 -1.566595 -1.077549 22 1 0 -2.865959 -2.318908 -0.878328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337973 0.000000 3 C 2.425495 1.476291 0.000000 4 C 3.092578 2.441218 1.337697 0.000000 5 C 1.489825 2.449317 2.796468 3.063586 0.000000 6 H 1.089600 2.152704 3.453742 4.123442 2.191215 7 H 2.142927 1.091565 2.205141 3.184085 3.470943 8 H 3.121973 2.194517 1.097333 2.145055 3.406663 9 O 2.442075 3.341806 3.503267 3.302333 1.208716 10 O 2.318090 3.005831 3.072646 3.594488 1.374505 11 C 3.685383 4.323663 4.053180 4.263618 2.418527 12 H 4.311142 4.896528 4.659126 5.070088 3.250450 13 H 4.056135 4.429402 3.799640 3.778500 2.813758 14 H 4.042710 4.902340 4.782750 4.825904 2.626867 15 H 3.122073 2.681057 2.122762 1.093614 3.146667 16 C 4.374107 3.805378 2.464001 1.478528 3.982345 17 O 5.102859 4.796468 3.636054 2.448025 4.428467 18 O 5.130309 4.432682 2.966685 2.414571 4.777380 19 C 4.883425 4.851627 4.052775 2.809225 4.136119 20 H 4.985787 4.832534 4.159099 2.866904 4.523873 21 H 4.109263 4.332656 3.753582 2.727682 3.192456 22 H 5.867528 5.919308 5.098635 3.868411 4.974871 6 7 8 9 10 6 H 0.000000 7 H 2.558962 0.000000 8 H 4.108611 2.735991 0.000000 9 O 2.988226 4.348192 4.237430 0.000000 10 O 2.987322 3.996424 3.233649 2.267566 0.000000 11 C 4.341720 5.358318 4.094612 2.712982 1.453648 12 H 4.879543 5.849358 4.475980 3.729366 2.002470 13 H 4.891925 5.485396 3.793328 2.945177 2.077428 14 H 4.540532 5.950196 5.000181 2.515236 2.105871 15 H 4.009420 3.345237 3.116073 3.107025 4.034359 16 C 5.441453 4.558788 2.748418 4.034478 4.209050 17 O 6.110586 5.623543 4.053940 4.092168 4.783564 18 O 6.217653 5.098282 2.790127 4.988943 4.698025 19 C 5.749855 5.703718 4.753570 3.465168 4.825797 20 H 5.784519 5.533594 4.988137 3.899687 5.403791 21 H 4.919329 5.278426 4.502260 2.404156 3.945954 22 H 6.701061 6.793895 5.726475 4.167081 5.580900 11 12 13 14 15 11 C 0.000000 12 H 1.095785 0.000000 13 H 1.094943 1.813365 0.000000 14 H 1.094710 1.815790 1.805652 0.000000 15 H 4.737718 5.658357 4.348938 5.089712 0.000000 16 C 4.424148 5.185013 3.616291 5.020105 2.197190 17 O 4.703034 5.581038 3.816660 5.048760 2.660585 18 O 4.799527 5.360393 3.907792 5.550401 3.307410 19 C 4.799679 5.822847 4.117902 4.859267 2.468257 20 H 5.610801 6.644885 5.013980 5.682360 2.204738 21 H 3.938955 5.008362 3.427400 3.894550 2.385612 22 H 5.310514 6.315810 4.573027 5.239372 3.562717 16 17 18 19 20 16 C 0.000000 17 O 1.384185 0.000000 18 O 1.208685 2.185843 0.000000 19 C 2.462322 1.447972 3.520350 0.000000 20 H 2.828799 2.091698 3.940260 1.092784 0.000000 21 H 2.752351 2.105701 3.847254 1.098582 1.819924 22 H 3.284880 1.990537 4.168169 1.098666 1.802758 21 22 21 H 0.000000 22 H 1.806255 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145775 0.6666610 0.5941781 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1076513569 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000146 -0.000422 0.000158 Rot= 1.000000 -0.000014 -0.000037 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.211676911891 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.88D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.80D-05 Max=8.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.63D-07 Max=6.45D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.77D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.40D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.51D-08 NDo= 69 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 0.000276577 0.000251372 0.000335346 2 6 0.000051538 0.000041192 0.000375392 3 6 -0.000167855 -0.000061099 0.000088557 4 6 0.000091792 -0.000387201 -0.000018258 5 6 0.000373231 0.000101574 -0.000126752 6 1 0.000032852 0.000045535 0.000050167 7 1 0.000003838 0.000008386 0.000050721 8 1 -0.000056004 0.000029425 -0.000003151 9 8 0.000638091 0.000344376 -0.000613470 10 8 0.000464660 -0.000407659 -0.000213646 11 6 0.000349818 -0.000549399 -0.000610114 12 1 0.000032405 -0.000074374 -0.000056641 13 1 0.000031962 -0.000053063 -0.000045957 14 1 0.000021504 -0.000023117 -0.000076123 15 1 0.000051322 -0.000079593 0.000012595 16 6 -0.000410624 0.000244391 -0.000028380 17 8 -0.000517540 0.000114178 0.000456518 18 8 -0.001209767 0.001282321 -0.000514436 19 6 -0.000062045 -0.000630448 0.000723748 20 1 0.000002859 -0.000098748 0.000031932 21 1 -0.000004279 -0.000046935 0.000084633 22 1 0.000005663 -0.000051114 0.000097320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282321 RMS 0.000347724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.005695668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 13.54897 # OF POINTS ALONG THE PATH = 124 # 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 1.906617 1.082220 -1.228376 2 6 0 1.121431 2.055053 -0.751794 3 6 0 0.058729 1.710838 0.213272 4 6 0 -1.000911 0.993508 -0.176659 5 6 0 1.695471 -0.325981 -0.790603 6 1 0 2.722291 1.235360 -1.934463 7 1 0 1.225025 3.104283 -1.034877 8 1 0 0.245082 1.987290 1.258770 9 8 0 1.132846 -1.229899 -1.362793 10 8 0 2.222925 -0.462180 0.471335 11 6 0 2.002388 -1.723861 1.158811 12 1 0 2.732442 -1.682700 1.974942 13 1 0 0.974146 -1.736846 1.534858 14 1 0 2.186822 -2.567744 0.486306 15 1 0 -1.200908 0.804122 -1.235019 16 6 0 -1.904738 0.340349 0.794227 17 8 0 -2.553877 -0.812997 0.388865 18 8 0 -2.110631 0.660218 1.941510 19 6 0 -2.307626 -1.380489 -0.920268 20 1 0 -2.722631 -0.730003 -1.694138 21 1 0 -1.236090 -1.572297 -1.067753 22 1 0 -2.865504 -2.325492 -0.867118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337928 0.000000 3 C 2.426561 1.476202 0.000000 4 C 3.093169 2.441720 1.337702 0.000000 5 C 1.489717 2.449561 2.799164 3.064058 0.000000 6 H 1.089649 2.152523 3.454476 4.124391 2.191018 7 H 2.142604 1.091674 2.204498 3.185389 3.470980 8 H 3.125020 2.194300 1.097370 2.144891 3.413909 9 O 2.441861 3.341312 3.505089 3.302026 1.208726 10 O 2.318241 3.007624 3.077719 3.596115 1.374498 11 C 3.685367 4.325124 4.058204 4.264666 2.418364 12 H 4.311382 4.899107 4.665654 5.072415 3.250267 13 H 4.056118 4.430460 3.804091 3.779546 2.814004 14 H 4.042386 4.902877 4.786397 4.825316 2.626295 15 H 3.119950 2.681715 2.122820 1.093615 3.140644 16 C 4.378096 3.806323 2.463931 1.478560 3.989635 17 O 5.109141 4.799449 3.636797 2.448465 4.436811 18 O 5.134641 4.432345 2.965929 2.414373 4.787843 19 C 4.890778 4.856930 4.054733 2.810040 4.141689 20 H 4.993097 4.839563 4.163158 2.870114 4.527608 21 H 4.116900 4.337673 3.754539 2.726301 3.197525 22 H 5.875044 5.924368 5.100034 3.869006 4.980602 6 7 8 9 10 6 H 0.000000 7 H 2.558111 0.000000 8 H 4.110803 2.732907 0.000000 9 O 2.988418 4.347547 4.243940 0.000000 10 O 2.986449 3.998017 3.245277 2.267530 0.000000 11 C 4.340922 5.359808 4.107403 2.712672 1.453650 12 H 4.878384 5.852053 4.490956 3.728835 2.002526 13 H 4.891442 5.486621 3.804858 2.945940 2.077331 14 H 4.539874 5.950710 5.011526 2.513934 2.105927 15 H 4.008326 3.349022 3.116048 3.098383 4.029615 16 C 5.445750 4.558550 2.747716 4.042937 4.217336 17 O 6.118134 5.626032 4.053704 4.102931 4.790377 18 O 6.221824 5.094991 2.788662 5.001110 4.711783 19 C 5.759456 5.710162 4.754625 3.472083 4.827603 20 H 5.793754 5.542596 4.991059 3.901844 5.405509 21 H 4.929798 5.284749 4.503026 2.411668 3.945370 22 H 6.711359 6.800223 5.726713 4.175263 5.581711 11 12 13 14 15 11 C 0.000000 12 H 1.095784 0.000000 13 H 1.094925 1.813343 0.000000 14 H 1.094723 1.815776 1.805667 0.000000 15 H 4.730986 5.653262 4.342764 5.080271 0.000000 16 C 4.433906 5.195215 3.626465 5.029184 2.197340 17 O 4.709781 5.587235 3.822793 5.055972 2.661315 18 O 4.818026 5.380125 3.927739 5.568255 3.307362 19 C 4.797572 5.820297 4.113959 4.856757 2.469093 20 H 5.608286 6.642861 5.010619 5.677530 2.209066 21 H 3.932976 5.001943 3.418451 3.888746 2.382558 22 H 5.306856 6.310902 4.567155 5.236071 3.563807 16 17 18 19 20 16 C 0.000000 17 O 1.384163 0.000000 18 O 1.208704 2.185758 0.000000 19 C 2.462335 1.447935 3.520378 0.000000 20 H 2.829587 2.091474 3.940202 1.092811 0.000000 21 H 2.751777 2.105905 3.847676 1.098514 1.819786 22 H 3.284791 1.990539 4.168056 1.098673 1.802764 21 22 21 H 0.000000 22 H 1.806252 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150676 0.6654281 0.5921246 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9632217770 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000157 -0.000424 0.000157 Rot= 1.000000 -0.000015 -0.000038 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.211814474979 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.88D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.79D-05 Max=8.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.97D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.62D-07 Max=6.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.41D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.52D-08 NDo= 69 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 0.000259491 0.000240184 0.000330620 2 6 0.000048704 0.000042534 0.000368791 3 6 -0.000167707 -0.000047717 0.000088429 4 6 0.000093809 -0.000376061 -0.000012990 5 6 0.000352226 0.000096531 -0.000118117 6 1 0.000031073 0.000043441 0.000049083 7 1 0.000004306 0.000008203 0.000049510 8 1 -0.000055876 0.000030622 -0.000004100 9 8 0.000607567 0.000332540 -0.000588408 10 8 0.000443984 -0.000400087 -0.000205618 11 6 0.000362487 -0.000545642 -0.000602938 12 1 0.000033986 -0.000072790 -0.000056609 13 1 0.000033403 -0.000054419 -0.000044805 14 1 0.000023409 -0.000022269 -0.000075395 15 1 0.000051383 -0.000078250 0.000014010 16 6 -0.000398753 0.000240902 -0.000030184 17 8 -0.000494640 0.000111804 0.000441124 18 8 -0.001183632 0.001253999 -0.000519986 19 6 -0.000051605 -0.000612328 0.000707961 20 1 0.000004575 -0.000096005 0.000031558 21 1 -0.000003632 -0.000046171 0.000083286 22 1 0.000005442 -0.000049021 0.000094780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253999 RMS 0.000339228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 74 Maximum DWI gradient std dev = 0.005934826 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 13.72494 # OF POINTS ALONG THE PATH = 125 # 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 1.909180 1.084617 -1.225046 2 6 0 1.121901 2.055512 -0.748091 3 6 0 0.057060 1.710438 0.214169 4 6 0 -0.999920 0.989753 -0.176815 5 6 0 1.698961 -0.324992 -0.791749 6 1 0 2.726314 1.240593 -1.928901 7 1 0 1.225601 3.105421 -1.029025 8 1 0 0.238634 1.991413 1.259338 9 8 0 1.137330 -1.227460 -1.367220 10 8 0 2.226256 -0.465172 0.469811 11 6 0 2.006111 -1.729390 1.152743 12 1 0 2.736832 -1.691457 1.968431 13 1 0 0.978189 -1.743513 1.529567 14 1 0 2.189824 -2.570826 0.476960 15 1 0 -1.194927 0.794522 -1.235047 16 6 0 -1.908680 0.342674 0.793582 17 8 0 -2.557603 -0.812167 0.392225 18 8 0 -2.119631 0.669779 1.937922 19 6 0 -2.308067 -1.386674 -0.913179 20 1 0 -2.722396 -0.740811 -1.691309 21 1 0 -1.236144 -1.578041 -1.057892 22 1 0 -2.865052 -2.331971 -0.855943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337883 0.000000 3 C 2.427620 1.476111 0.000000 4 C 3.093648 2.442196 1.337708 0.000000 5 C 1.489610 2.449838 2.801907 3.064418 0.000000 6 H 1.089700 2.152335 3.455201 4.125233 2.190805 7 H 2.142278 1.091782 2.203859 3.186732 3.471038 8 H 3.128126 2.194092 1.097404 2.144732 3.421293 9 O 2.441652 3.340877 3.506995 3.301657 1.208736 10 O 2.318388 3.009440 3.082863 3.597658 1.374490 11 C 3.685364 4.326716 4.063513 4.265874 2.418206 12 H 4.311599 4.901761 4.672419 5.074868 3.250076 13 H 4.056225 4.431813 3.809006 3.780926 2.814289 14 H 4.042011 4.903490 4.790299 4.824895 2.625707 15 H 3.117649 2.682333 2.122875 1.093617 3.134392 16 C 4.381940 3.807228 2.463865 1.478589 3.996764 17 O 5.115223 4.802358 3.637541 2.448897 4.444937 18 O 5.138850 4.431980 2.965178 2.414176 4.798157 19 C 4.897930 4.862157 4.056703 2.810851 4.147069 20 H 5.000109 4.846410 4.167114 2.873232 4.531060 21 H 4.124410 4.342702 3.755611 2.725008 3.202469 22 H 5.882399 5.929371 5.101466 3.869598 4.986211 6 7 8 9 10 6 H 0.000000 7 H 2.557244 0.000000 8 H 4.113046 2.729785 0.000000 9 O 2.988585 4.346956 4.250600 0.000000 10 O 2.985550 3.999619 3.257116 2.267492 0.000000 11 C 4.340048 5.361408 4.120644 2.712365 1.453653 12 H 4.877112 5.854792 4.506366 3.728305 2.002579 13 H 4.890995 5.488148 3.817019 2.946695 2.077236 14 H 4.539042 5.951260 5.023274 2.512643 2.105981 15 H 4.007061 3.352857 3.116023 3.089548 4.024657 16 C 5.449893 4.558331 2.747039 4.051242 4.225534 17 O 6.125457 5.628506 4.053503 4.113471 4.797054 18 O 6.225859 5.091728 2.787221 5.013110 4.725483 19 C 5.768813 5.716568 4.755732 3.478830 4.829276 20 H 5.802658 5.551468 4.993902 3.903760 5.406992 21 H 4.940084 5.291110 4.503946 2.419085 3.944689 22 H 6.721446 6.806515 5.727035 4.183350 5.582471 11 12 13 14 15 11 C 0.000000 12 H 1.095783 0.000000 13 H 1.094906 1.813322 0.000000 14 H 1.094736 1.815762 1.805682 0.000000 15 H 4.724226 5.648105 4.336721 5.070806 0.000000 16 C 4.443875 5.205644 3.637012 5.038498 2.197487 17 O 4.716690 5.593622 3.829200 5.063410 2.662020 18 O 4.836761 5.400147 3.948065 5.586352 3.307321 19 C 4.795583 5.817866 4.110209 4.854454 2.469878 20 H 5.605773 6.640827 5.007372 5.672764 2.213274 21 H 3.927089 4.995601 3.409633 3.883124 2.379526 22 H 5.303409 6.306223 4.561517 5.233111 3.564829 16 17 18 19 20 16 C 0.000000 17 O 1.384141 0.000000 18 O 1.208723 2.185672 0.000000 19 C 2.462354 1.447897 3.520410 0.000000 20 H 2.830328 2.091258 3.940102 1.092837 0.000000 21 H 2.751256 2.106099 3.848135 1.098445 1.819647 22 H 3.284708 1.990541 4.167954 1.098680 1.802770 21 22 21 H 0.000000 22 H 1.806249 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2155328 0.6642241 0.5900865 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8200954920 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000168 -0.000425 0.000155 Rot= 1.000000 -0.000015 -0.000039 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.211948875489 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.87D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.96D-06 Max=2.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.61D-07 Max=6.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.47D-07 Max=9.81D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.41D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=2.52D-08 NDo= 69 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 0.000243797 0.000229596 0.000325920 2 6 0.000045966 0.000043544 0.000362108 3 6 -0.000167368 -0.000035801 0.000087980 4 6 0.000095166 -0.000365100 -0.000008025 5 6 0.000332717 0.000091851 -0.000109880 6 1 0.000029436 0.000041468 0.000048050 7 1 0.000004699 0.000008016 0.000048320 8 1 -0.000055648 0.000031561 -0.000005025 9 8 0.000577662 0.000321815 -0.000563919 10 8 0.000425804 -0.000393003 -0.000198366 11 6 0.000373346 -0.000541056 -0.000595462 12 1 0.000035320 -0.000071193 -0.000056460 13 1 0.000034661 -0.000055495 -0.000043768 14 1 0.000025093 -0.000021447 -0.000074554 15 1 0.000051283 -0.000076819 0.000015358 16 6 -0.000387440 0.000237309 -0.000031851 17 8 -0.000473280 0.000109571 0.000426251 18 8 -0.001157671 0.001225635 -0.000524798 19 6 -0.000041911 -0.000594702 0.000692629 20 1 0.000006146 -0.000093371 0.000031201 21 1 -0.000003037 -0.000045351 0.000081970 22 1 0.000005260 -0.000047029 0.000092322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225635 RMS 0.000331003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 49 Maximum DWI gradient std dev = 0.006173617 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 13.90091 # OF POINTS ALONG THE PATH = 126 # 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 1.911647 1.086965 -1.221686 2 6 0 1.122355 2.055988 -0.744372 3 6 0 0.055359 1.710147 0.215080 4 6 0 -0.998898 0.986021 -0.176925 5 6 0 1.702336 -0.324028 -0.792839 6 1 0 2.730225 1.245711 -1.923322 7 1 0 1.226235 3.106558 -1.023180 8 1 0 0.232077 1.995756 1.259860 9 8 0 1.141689 -1.225042 -1.371560 10 8 0 2.229532 -0.468179 0.468303 11 6 0 2.010025 -1.734997 1.146613 12 1 0 2.741470 -1.700226 1.961792 13 1 0 0.982454 -1.750454 1.524287 14 1 0 2.193099 -2.573898 0.467492 15 1 0 -1.188832 0.784858 -1.234973 16 6 0 -1.912596 0.345011 0.792903 17 8 0 -2.561255 -0.811335 0.395548 18 8 0 -2.128642 0.679346 1.934219 19 6 0 -2.308421 -1.392823 -0.906083 20 1 0 -2.721966 -0.751560 -1.688459 21 1 0 -1.236125 -1.583819 -1.047965 22 1 0 -2.864602 -2.338348 -0.844800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337840 0.000000 3 C 2.428673 1.476019 0.000000 4 C 3.094024 2.442650 1.337716 0.000000 5 C 1.489504 2.450143 2.804692 3.064677 0.000000 6 H 1.089754 2.152142 3.455918 4.125978 2.190577 7 H 2.141949 1.091889 2.203225 3.188109 3.471116 8 H 3.131281 2.193893 1.097436 2.144577 3.428794 9 O 2.441450 3.340494 3.508970 3.301222 1.208747 10 O 2.318531 3.011285 3.088082 3.599135 1.374480 11 C 3.685375 4.328435 4.069089 4.267237 2.418053 12 H 4.311794 4.904487 4.679405 5.077439 3.249879 13 H 4.056441 4.433439 3.814352 3.782615 2.814604 14 H 4.041591 4.904176 4.794442 4.824639 2.625109 15 H 3.115191 2.682917 2.122928 1.093621 3.127933 16 C 4.385647 3.808095 2.463803 1.478616 4.003739 17 O 5.121117 4.805199 3.638284 2.449321 4.452857 18 O 5.142939 4.431588 2.964431 2.413980 4.808326 19 C 4.904888 4.867306 4.058680 2.811659 4.152267 20 H 5.006837 4.853084 4.170970 2.876263 4.534243 21 H 4.131795 4.347734 3.756784 2.723797 3.207290 22 H 5.889598 5.934315 5.102924 3.870186 4.991704 6 7 8 9 10 6 H 0.000000 7 H 2.556363 0.000000 8 H 4.115332 2.726628 0.000000 9 O 2.988730 4.346410 4.257382 0.000000 10 O 2.984624 4.001233 3.269153 2.267453 0.000000 11 C 4.339102 5.363113 4.134300 2.712058 1.453656 12 H 4.875734 5.857573 4.522172 3.727779 2.002631 13 H 4.890574 5.489953 3.829762 2.947430 2.077146 14 H 4.538051 5.951849 5.035393 2.511372 2.106034 15 H 4.005648 3.356739 3.115998 3.080533 4.019510 16 C 5.453891 4.558131 2.746384 4.059388 4.233659 17 O 6.132565 5.630964 4.053331 4.123787 4.803612 18 O 6.229765 5.088493 2.785801 5.024931 4.739135 19 C 5.777940 5.722931 4.756879 3.485409 4.830830 20 H 5.811250 5.560212 4.996668 3.905437 5.408258 21 H 4.950194 5.297496 4.505000 2.426403 3.943919 22 H 6.731328 6.812765 5.727431 4.191335 5.583186 11 12 13 14 15 11 C 0.000000 12 H 1.095781 0.000000 13 H 1.094888 1.813303 0.000000 14 H 1.094749 1.815749 1.805695 0.000000 15 H 4.717447 5.642891 4.330798 5.061332 0.000000 16 C 4.454044 5.216285 3.647906 5.048035 2.197631 17 O 4.723754 5.600191 3.835866 5.071063 2.662701 18 O 4.855712 5.420434 3.968739 5.604670 3.307288 19 C 4.793706 5.815548 4.106636 4.852353 2.470616 20 H 5.603260 6.638782 5.004224 5.668060 2.217370 21 H 3.921290 4.989333 3.400933 3.877685 2.376519 22 H 5.300165 6.301762 4.556099 5.230481 3.565790 16 17 18 19 20 16 C 0.000000 17 O 1.384119 0.000000 18 O 1.208742 2.185588 0.000000 19 C 2.462377 1.447859 3.520443 0.000000 20 H 2.831026 2.091049 3.939965 1.092864 0.000000 21 H 2.750781 2.106284 3.848627 1.098376 1.819509 22 H 3.284632 1.990541 4.167861 1.098686 1.802777 21 22 21 H 0.000000 22 H 1.806247 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2159764 0.6630472 0.5880636 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6782847960 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000178 -0.000426 0.000154 Rot= 1.000000 -0.000015 -0.000040 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212080203715 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.87D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.77D-05 Max=9.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.95D-06 Max=2.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.61D-07 Max=6.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.47D-07 Max=9.83D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.41D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=2.52D-08 NDo= 69 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 0.000229385 0.000219571 0.000321249 2 6 0.000043337 0.000044254 0.000355373 3 6 -0.000166844 -0.000025235 0.000087254 4 6 0.000095922 -0.000354323 -0.000003359 5 6 0.000314581 0.000087495 -0.000102019 6 1 0.000027928 0.000039607 0.000047063 7 1 0.000005026 0.000007818 0.000047149 8 1 -0.000055326 0.000032264 -0.000005918 9 8 0.000548364 0.000312091 -0.000539988 10 8 0.000409896 -0.000386341 -0.000191837 11 6 0.000382550 -0.000535705 -0.000587712 12 1 0.000036430 -0.000069588 -0.000056206 13 1 0.000035751 -0.000056314 -0.000042831 14 1 0.000026573 -0.000020651 -0.000073612 15 1 0.000051031 -0.000075307 0.000016636 16 6 -0.000376648 0.000233632 -0.000033398 17 8 -0.000453342 0.000107465 0.000411857 18 8 -0.001131900 0.001197269 -0.000528904 19 6 -0.000032918 -0.000577550 0.000677724 20 1 0.000007583 -0.000090842 0.000030858 21 1 -0.000002493 -0.000044480 0.000080679 22 1 0.000005113 -0.000045129 0.000089942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197269 RMS 0.000323024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 37 Maximum DWI gradient std dev = 0.006415185 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 14.07689 # OF POINTS ALONG THE PATH = 127 # 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 1.914023 1.089266 -1.218296 2 6 0 1.122794 2.056479 -0.740640 3 6 0 0.053629 1.709956 0.216002 4 6 0 -0.997848 0.982314 -0.176989 5 6 0 1.705603 -0.323086 -0.793875 6 1 0 2.734033 1.250720 -1.917724 7 1 0 1.226922 3.107692 -1.017345 8 1 0 0.225419 2.000297 1.260332 9 8 0 1.145918 -1.222642 -1.375813 10 8 0 2.232766 -0.471203 0.466809 11 6 0 2.014122 -1.740675 1.140426 12 1 0 2.746339 -1.709002 1.955036 13 1 0 0.986930 -1.757646 1.519010 14 1 0 2.196633 -2.576959 0.457914 15 1 0 -1.182638 0.775142 -1.234795 16 6 0 -1.916490 0.347360 0.792191 17 8 0 -2.564839 -0.810500 0.398836 18 8 0 -2.137660 0.688914 1.930404 19 6 0 -2.308692 -1.398937 -0.898977 20 1 0 -2.721348 -0.762253 -1.685588 21 1 0 -1.236033 -1.589623 -1.037973 22 1 0 -2.864149 -2.344627 -0.833691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337796 0.000000 3 C 2.429719 1.475926 0.000000 4 C 3.094309 2.443084 1.337725 0.000000 5 C 1.489399 2.450476 2.807513 3.064844 0.000000 6 H 1.089809 2.151945 3.456625 4.126638 2.190336 7 H 2.141619 1.091997 2.202596 3.189519 3.471212 8 H 3.134478 2.193701 1.097467 2.144426 3.436396 9 O 2.441252 3.340152 3.510997 3.300719 1.208759 10 O 2.318671 3.013162 3.093379 3.600563 1.374468 11 C 3.685397 4.330271 4.074916 4.268749 2.417904 12 H 4.311971 4.907282 4.686598 5.080123 3.249678 13 H 4.056754 4.435316 3.820097 3.784593 2.814941 14 H 4.041133 4.904937 4.798815 4.824546 2.624505 15 H 3.112596 2.683474 2.122980 1.093627 3.121290 16 C 4.389226 3.808925 2.463742 1.478641 4.010568 17 O 5.126834 4.807974 3.639025 2.449739 4.460583 18 O 5.146914 4.431171 2.963688 2.413785 4.818351 19 C 4.911664 4.872379 4.060660 2.812461 4.157291 20 H 5.013297 4.859589 4.174729 2.879208 4.537171 21 H 4.139059 4.352761 3.758044 2.722661 3.211996 22 H 5.896648 5.939201 5.104402 3.870772 4.997083 6 7 8 9 10 6 H 0.000000 7 H 2.555468 0.000000 8 H 4.117651 2.723443 0.000000 9 O 2.988862 4.345901 4.264259 0.000000 10 O 2.983669 4.002864 3.281376 2.267411 0.000000 11 C 4.338086 5.364915 4.148337 2.711751 1.453659 12 H 4.874256 5.860394 4.538342 3.727257 2.002680 13 H 4.890171 5.492013 3.843039 2.948136 2.077059 14 H 4.536913 5.952477 5.047854 2.510126 2.106085 15 H 4.004108 3.360662 3.115972 3.071352 4.014201 16 C 5.457753 4.557948 2.745747 4.067369 4.241726 17 O 6.139473 5.633405 4.053183 4.133879 4.810068 18 O 6.233547 5.085285 2.784397 5.036566 4.752747 19 C 5.786848 5.729249 4.758059 3.491817 4.832277 20 H 5.819548 5.568829 4.999356 3.906875 5.409322 21 H 4.960134 5.303898 4.506170 2.433619 3.943069 22 H 6.741015 6.818971 5.727890 4.199212 5.583865 11 12 13 14 15 11 C 0.000000 12 H 1.095780 0.000000 13 H 1.094869 1.813286 0.000000 14 H 1.094762 1.815736 1.805708 0.000000 15 H 4.710656 5.637628 4.324984 5.051863 0.000000 16 C 4.464400 5.227122 3.659121 5.057783 2.197773 17 O 4.730969 5.606931 3.842778 5.078926 2.663361 18 O 4.874861 5.440961 3.989733 5.623189 3.307262 19 C 4.791939 5.813336 4.103226 4.850448 2.471314 20 H 5.600745 6.636722 5.001158 5.663418 2.221357 21 H 3.915577 4.983136 3.392338 3.872429 2.373542 22 H 5.297115 6.297506 4.550885 5.228168 3.566696 16 17 18 19 20 16 C 0.000000 17 O 1.384098 0.000000 18 O 1.208761 2.185504 0.000000 19 C 2.462403 1.447821 3.520479 0.000000 20 H 2.831683 2.090848 3.939793 1.092890 0.000000 21 H 2.750350 2.106461 3.849146 1.098307 1.819370 22 H 3.284562 1.990541 4.167778 1.098691 1.802783 21 22 21 H 0.000000 22 H 1.806246 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2164018 0.6618957 0.5860560 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5377961691 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000187 -0.000427 0.000153 Rot= 1.000000 -0.000016 -0.000040 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212208540202 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.87D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.76D-05 Max=9.02D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.94D-06 Max=2.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=6.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.47D-07 Max=9.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.41D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.53D-08 NDo= 69 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 0.000216149 0.000210065 0.000316605 2 6 0.000040817 0.000044686 0.000348606 3 6 -0.000166134 -0.000015919 0.000086286 4 6 0.000096127 -0.000343709 0.000001012 5 6 0.000297693 0.000083423 -0.000094539 6 1 0.000026539 0.000037849 0.000046121 7 1 0.000005293 0.000007610 0.000046002 8 1 -0.000054918 0.000032749 -0.000006775 9 8 0.000519670 0.000303278 -0.000516587 10 8 0.000396054 -0.000380044 -0.000185967 11 6 0.000390248 -0.000529661 -0.000579711 12 1 0.000037340 -0.000067976 -0.000055857 13 1 0.000036685 -0.000056896 -0.000041978 14 1 0.000027865 -0.000019879 -0.000072582 15 1 0.000050649 -0.000073722 0.000017831 16 6 -0.000366349 0.000229877 -0.000034829 17 8 -0.000434712 0.000105479 0.000397909 18 8 -0.001106330 0.001168938 -0.000532333 19 6 -0.000024581 -0.000560856 0.000663209 20 1 0.000008893 -0.000088411 0.000030531 21 1 -0.000001996 -0.000043564 0.000079410 22 1 0.000004999 -0.000043317 0.000087637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168938 RMS 0.000315270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 37 Maximum DWI gradient std dev = 0.006656623 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 14.25286 # OF POINTS ALONG THE PATH = 128 # 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 1.916315 1.091520 -1.214878 2 6 0 1.123219 2.056983 -0.736896 3 6 0 0.051869 1.709857 0.216934 4 6 0 -0.996776 0.978634 -0.177009 5 6 0 1.708767 -0.322165 -0.794856 6 1 0 2.737748 1.255623 -1.912105 7 1 0 1.227656 3.108823 -1.011519 8 1 0 0.218669 2.005014 1.260753 9 8 0 1.150015 -1.220253 -1.379975 10 8 0 2.235970 -0.474245 0.465324 11 6 0 2.018392 -1.746416 1.134185 12 1 0 2.751423 -1.717780 1.948174 13 1 0 0.991602 -1.765069 1.513730 14 1 0 2.200413 -2.580009 0.448239 15 1 0 -1.176358 0.765388 -1.234512 16 6 0 -1.920363 0.349720 0.791446 17 8 0 -2.568360 -0.809662 0.402087 18 8 0 -2.146684 0.698478 1.926477 19 6 0 -2.308884 -1.405015 -0.891862 20 1 0 -2.720552 -0.772893 -1.682695 21 1 0 -1.235871 -1.595444 -1.027914 22 1 0 -2.863690 -2.350811 -0.822613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337754 0.000000 3 C 2.430757 1.475832 0.000000 4 C 3.094514 2.443500 1.337735 0.000000 5 C 1.489296 2.450832 2.810364 3.064928 0.000000 6 H 1.089866 2.151743 3.457322 4.127221 2.190083 7 H 2.141288 1.092104 2.201971 3.190958 3.471324 8 H 3.137709 2.193516 1.097496 2.144277 3.444080 9 O 2.441059 3.339842 3.513059 3.300143 1.208772 10 O 2.318809 3.015073 3.098757 3.601957 1.374454 11 C 3.685430 4.332219 4.080978 4.270406 2.417758 12 H 4.312130 4.910141 4.693983 5.082917 3.249474 13 H 4.057153 4.437423 3.826210 3.786839 2.815291 14 H 4.040643 4.905771 4.803404 4.824614 2.623901 15 H 3.109883 2.684008 2.123031 1.093634 3.114485 16 C 4.392686 3.809720 2.463683 1.478664 4.017259 17 O 5.132385 4.810686 3.639761 2.450149 4.468125 18 O 5.150781 4.430729 2.962948 2.413592 4.828237 19 C 4.918265 4.877374 4.062636 2.813258 4.162150 20 H 5.019504 4.865934 4.178392 2.882072 4.539855 21 H 4.146204 4.357778 3.759380 2.721596 3.216590 22 H 5.903555 5.944026 5.105895 3.871353 5.002353 6 7 8 9 10 6 H 0.000000 7 H 2.554561 0.000000 8 H 4.119996 2.720233 0.000000 9 O 2.988984 4.345421 4.271205 0.000000 10 O 2.982682 4.004514 3.293772 2.267367 0.000000 11 C 4.337003 5.366810 4.162722 2.711443 1.453663 12 H 4.872685 5.863253 4.554842 3.726743 2.002727 13 H 4.889780 5.494308 3.856805 2.948804 2.076976 14 H 4.535640 5.953147 5.060625 2.508912 2.106134 15 H 4.002461 3.364625 3.115946 3.062015 4.008754 16 C 5.461487 4.557779 2.745124 4.075181 4.249750 17 O 6.146192 5.635827 4.053054 4.143747 4.816440 18 O 6.237211 5.082101 2.783006 5.048007 4.766330 19 C 5.795549 5.735518 4.759262 3.498052 4.833630 20 H 5.827568 5.577324 5.001967 3.908076 5.410202 21 H 4.969913 5.310307 4.507437 2.440731 3.942148 22 H 6.750516 6.825130 5.728400 4.206975 5.584515 11 12 13 14 15 11 C 0.000000 12 H 1.095779 0.000000 13 H 1.094851 1.813270 0.000000 14 H 1.094774 1.815724 1.805719 0.000000 15 H 4.703861 5.632324 4.319270 5.042411 0.000000 16 C 4.474935 5.238144 3.670635 5.067731 2.197914 17 O 4.738330 5.613836 3.849920 5.086989 2.664002 18 O 4.894189 5.461705 4.011018 5.641890 3.307243 19 C 4.790275 5.811224 4.099965 4.848736 2.471977 20 H 5.598227 6.634646 4.998163 5.658838 2.225244 21 H 3.909948 4.977005 3.383839 3.867357 2.370601 22 H 5.294249 6.293447 4.545863 5.226159 3.567554 16 17 18 19 20 16 C 0.000000 17 O 1.384076 0.000000 18 O 1.208780 2.185420 0.000000 19 C 2.462431 1.447784 3.520515 0.000000 20 H 2.832302 2.090653 3.939591 1.092916 0.000000 21 H 2.749957 2.106629 3.849687 1.098239 1.819232 22 H 3.284496 1.990540 4.167703 1.098697 1.802791 21 22 21 H 0.000000 22 H 1.806245 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2168119 0.6607678 0.5840636 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3986322707 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000196 -0.000428 0.000152 Rot= 1.000000 -0.000016 -0.000041 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212333957199 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.86D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.75D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.92D-06 Max=2.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=6.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.87D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.42D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.53D-08 NDo= 69 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 0.000203985 0.000201042 0.000311989 2 6 0.000038409 0.000044865 0.000341829 3 6 -0.000165241 -0.000007745 0.000085109 4 6 0.000095831 -0.000333257 0.000005091 5 6 0.000281953 0.000079617 -0.000087408 6 1 0.000025257 0.000036186 0.000045220 7 1 0.000005508 0.000007394 0.000044878 8 1 -0.000054429 0.000033037 -0.000007591 9 8 0.000491566 0.000295263 -0.000493704 10 8 0.000384075 -0.000374058 -0.000180712 11 6 0.000396578 -0.000522988 -0.000571486 12 1 0.000038070 -0.000066363 -0.000055422 13 1 0.000037474 -0.000057260 -0.000041197 14 1 0.000028984 -0.000019133 -0.000071476 15 1 0.000050144 -0.000072072 0.000018946 16 6 -0.000356505 0.000226062 -0.000036157 17 8 -0.000417283 0.000103596 0.000384369 18 8 -0.001080977 0.001140677 -0.000535115 19 6 -0.000016857 -0.000544595 0.000649059 20 1 0.000010087 -0.000086072 0.000030218 21 1 -0.000001544 -0.000042610 0.000078160 22 1 0.000004914 -0.000041586 0.000085401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140677 RMS 0.000307720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 50 Maximum DWI gradient std dev = 0.006897596 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 14.42884 # OF POINTS ALONG THE PATH = 129 # 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 1.918529 1.093731 -1.211430 2 6 0 1.123629 2.057499 -0.733143 3 6 0 0.050082 1.709842 0.217872 4 6 0 -0.995687 0.974981 -0.176985 5 6 0 1.711836 -0.321264 -0.795784 6 1 0 2.741377 1.260427 -1.906463 7 1 0 1.228433 3.109948 -1.005705 8 1 0 0.211836 2.009889 1.261121 9 8 0 1.153975 -1.217871 -1.384044 10 8 0 2.239156 -0.477307 0.463845 11 6 0 2.022826 -1.752214 1.127893 12 1 0 2.756707 -1.726554 1.941213 13 1 0 0.996461 -1.772700 1.508438 14 1 0 2.204425 -2.583048 0.438477 15 1 0 -1.170006 0.755606 -1.234124 16 6 0 -1.924216 0.352088 0.790668 17 8 0 -2.571823 -0.808820 0.405302 18 8 0 -2.155709 0.708033 1.922440 19 6 0 -2.308997 -1.411057 -0.884737 20 1 0 -2.719584 -0.783484 -1.679779 21 1 0 -1.235642 -1.601277 -1.017790 22 1 0 -2.863222 -2.356904 -0.811564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337712 0.000000 3 C 2.431788 1.475736 0.000000 4 C 3.094646 2.443902 1.337747 0.000000 5 C 1.489193 2.451209 2.813239 3.064938 0.000000 6 H 1.089925 2.151537 3.458011 4.127738 2.189820 7 H 2.140955 1.092211 2.201352 3.192424 3.471450 8 H 3.140965 2.193336 1.097525 2.144130 3.451830 9 O 2.440869 3.339557 3.515141 3.299491 1.208786 10 O 2.318946 3.017022 3.104218 3.603334 1.374439 11 C 3.685473 4.334273 4.087259 4.272203 2.417615 12 H 4.312274 4.913062 4.701547 5.085815 3.249269 13 H 4.057625 4.439739 3.832662 3.789335 2.815647 14 H 4.040128 4.906678 4.808198 4.824841 2.623302 15 H 3.107071 2.684524 2.123081 1.093643 3.107539 16 C 4.396035 3.810483 2.463624 1.478686 4.023817 17 O 5.137780 4.813336 3.640491 2.450552 4.475494 18 O 5.154544 4.430264 2.962210 2.413400 4.837985 19 C 4.924700 4.882293 4.064605 2.814050 4.166852 20 H 5.025473 4.872124 4.181962 2.884859 4.542309 21 H 4.153235 4.362777 3.760779 2.720595 3.221078 22 H 5.910323 5.948788 5.107397 3.871929 5.007517 6 7 8 9 10 6 H 0.000000 7 H 2.553643 0.000000 8 H 4.122361 2.717002 0.000000 9 O 2.989102 4.344963 4.278196 0.000000 10 O 2.981661 4.006188 3.306330 2.267322 0.000000 11 C 4.335855 5.368792 4.177422 2.711134 1.453667 12 H 4.871026 5.866149 4.571641 3.726237 2.002771 13 H 4.889391 5.496816 3.871019 2.949424 2.076899 14 H 4.534243 5.953859 5.073680 2.507736 2.106181 15 H 4.000725 3.368622 3.115920 3.052535 4.003193 16 C 5.465103 4.557624 2.744512 4.082818 4.257743 17 O 6.152733 5.638229 4.052937 4.153390 4.822742 18 O 6.240761 5.078942 2.781626 5.059244 4.779892 19 C 5.804053 5.741736 4.760481 3.504112 4.834900 20 H 5.835328 5.585698 5.004503 3.909042 5.410912 21 H 4.979535 5.316715 4.508786 2.447736 3.941163 22 H 6.759839 6.831237 5.728952 4.214617 5.585143 11 12 13 14 15 11 C 0.000000 12 H 1.095779 0.000000 13 H 1.094833 1.813255 0.000000 14 H 1.094787 1.815713 1.805730 0.000000 15 H 4.697069 5.626985 4.313648 5.032990 0.000000 16 C 4.485638 5.249338 3.682428 5.077868 2.198054 17 O 4.745832 5.620898 3.857282 5.095246 2.664626 18 O 4.913682 5.482646 4.032569 5.660754 3.307230 19 C 4.788711 5.809207 4.096843 4.847209 2.472610 20 H 5.595705 6.632551 4.995225 5.654318 2.229035 21 H 3.904401 4.970940 3.375425 3.862467 2.367700 22 H 5.291560 6.289573 4.541019 5.224442 3.568368 16 17 18 19 20 16 C 0.000000 17 O 1.384055 0.000000 18 O 1.208799 2.185337 0.000000 19 C 2.462462 1.447746 3.520552 0.000000 20 H 2.832886 2.090464 3.939361 1.092942 0.000000 21 H 2.749598 2.106789 3.850245 1.098170 1.819094 22 H 3.284436 1.990538 4.167636 1.098702 1.802798 21 22 21 H 0.000000 22 H 1.806244 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2172097 0.6596618 0.5820863 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2607920754 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000205 -0.000428 0.000152 Rot= 1.000000 -0.000016 -0.000041 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212456520011 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.86D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.74D-05 Max=9.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.12D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.91D-06 Max=2.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.58D-07 Max=6.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.42D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.53D-08 NDo= 69 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 0.000192801 0.000192461 0.000307398 2 6 0.000036110 0.000044817 0.000335056 3 6 -0.000164173 -0.000000618 0.000083756 4 6 0.000095082 -0.000322960 0.000008884 5 6 0.000267261 0.000076042 -0.000080611 6 1 0.000024072 0.000034612 0.000044354 7 1 0.000005675 0.000007171 0.000043780 8 1 -0.000053863 0.000033148 -0.000008363 9 8 0.000464044 0.000287958 -0.000471316 10 8 0.000373773 -0.000368333 -0.000176020 11 6 0.000401675 -0.000515752 -0.000563060 12 1 0.000038641 -0.000064751 -0.000054911 13 1 0.000038132 -0.000057426 -0.000040475 14 1 0.000029942 -0.000018412 -0.000070303 15 1 0.000049526 -0.000070365 0.000019978 16 6 -0.000347087 0.000222198 -0.000037391 17 8 -0.000400948 0.000101808 0.000371208 18 8 -0.001055858 0.001112520 -0.000537274 19 6 -0.000009701 -0.000528747 0.000635237 20 1 0.000011174 -0.000083819 0.000029917 21 1 -0.000001133 -0.000041622 0.000076924 22 1 0.000004854 -0.000039930 0.000083232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112520 RMS 0.000300358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 37 Maximum DWI gradient std dev = 0.007137437 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 14.60481 # OF POINTS ALONG THE PATH = 130 # 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 1.920673 1.095899 -1.207954 2 6 0 1.124025 2.058023 -0.729380 3 6 0 0.048268 1.709904 0.218815 4 6 0 -0.994585 0.971358 -0.176919 5 6 0 1.714812 -0.320382 -0.796659 6 1 0 2.744928 1.265135 -1.900795 7 1 0 1.229248 3.111067 -0.999902 8 1 0 0.204926 2.014902 1.261435 9 8 0 1.157795 -1.215493 -1.388018 10 8 0 2.242335 -0.480391 0.462369 11 6 0 2.027415 -1.758064 1.121553 12 1 0 2.762179 -1.735320 1.934162 13 1 0 1.001494 -1.780523 1.503131 14 1 0 2.208657 -2.586076 0.428638 15 1 0 -1.163593 0.745808 -1.233631 16 6 0 -1.928052 0.354465 0.789857 17 8 0 -2.575231 -0.807973 0.408481 18 8 0 -2.164734 0.717574 1.918296 19 6 0 -2.309035 -1.417063 -0.877602 20 1 0 -2.718451 -0.794027 -1.676842 21 1 0 -1.235346 -1.607115 -1.007598 22 1 0 -2.862743 -2.362910 -0.800544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337671 0.000000 3 C 2.432811 1.475640 0.000000 4 C 3.094716 2.444291 1.337759 0.000000 5 C 1.489091 2.451605 2.816135 3.064882 0.000000 6 H 1.089985 2.151328 3.458691 4.128197 2.189548 7 H 2.140621 1.092317 2.200737 3.193914 3.471588 8 H 3.144239 2.193159 1.097552 2.143985 3.459633 9 O 2.440683 3.339289 3.517230 3.298760 1.208800 10 O 2.319081 3.019011 3.109765 3.604707 1.374422 11 C 3.685525 4.336425 4.093746 4.274138 2.417475 12 H 4.312404 4.916041 4.709278 5.088816 3.249063 13 H 4.058161 4.442246 3.839425 3.792064 2.816002 14 H 4.039593 4.907656 4.813185 4.825225 2.622710 15 H 3.104178 2.685028 2.123132 1.093653 3.100472 16 C 4.399279 3.811216 2.463564 1.478708 4.030250 17 O 5.143028 4.815927 3.641212 2.450950 4.482698 18 O 5.158209 4.429777 2.961475 2.413210 4.847599 19 C 4.930977 4.887135 4.066563 2.814834 4.171404 20 H 5.031216 4.878165 4.185442 2.887571 4.544544 21 H 4.160153 4.367753 3.762230 2.719654 3.225463 22 H 5.916959 5.953489 5.108903 3.872501 5.012579 6 7 8 9 10 6 H 0.000000 7 H 2.552716 0.000000 8 H 4.124738 2.713754 0.000000 9 O 2.989221 4.344521 4.285208 0.000000 10 O 2.980605 4.007886 3.319040 2.267275 0.000000 11 C 4.334644 5.370854 4.192410 2.710824 1.453671 12 H 4.869284 5.869078 4.588711 3.725742 2.002813 13 H 4.888998 5.499518 3.885638 2.949988 2.076827 14 H 4.532734 5.954613 5.086992 2.506602 2.106225 15 H 3.998918 3.372650 3.115895 3.042923 3.997540 16 C 5.468608 4.557481 2.743908 4.090276 4.265719 17 O 6.159109 5.640609 4.052829 4.162808 4.828991 18 O 6.244202 5.075805 2.780254 5.070272 4.793444 19 C 5.812371 5.747901 4.761708 3.509995 4.836098 20 H 5.842842 5.593955 5.006963 3.909774 5.411468 21 H 4.989008 5.323112 4.510200 2.454630 3.940123 22 H 6.768991 6.837291 5.729536 4.222134 5.585754 11 12 13 14 15 11 C 0.000000 12 H 1.095778 0.000000 13 H 1.094815 1.813241 0.000000 14 H 1.094799 1.815702 1.805739 0.000000 15 H 4.690288 5.621619 4.308111 5.023611 0.000000 16 C 4.496501 5.260694 3.694479 5.088185 2.198193 17 O 4.753472 5.628110 3.864851 5.103690 2.665237 18 O 4.933325 5.503764 4.054362 5.679766 3.307223 19 C 4.787244 5.807281 4.093849 4.845864 2.473217 20 H 5.593176 6.630436 4.992333 5.649857 2.232736 21 H 3.898933 4.964936 3.367088 3.857758 2.364844 22 H 5.289040 6.285876 4.536345 5.223007 3.569145 16 17 18 19 20 16 C 0.000000 17 O 1.384033 0.000000 18 O 1.208818 2.185255 0.000000 19 C 2.462494 1.447709 3.520588 0.000000 20 H 2.833437 2.090282 3.939106 1.092968 0.000000 21 H 2.749270 2.106942 3.850818 1.098102 1.818956 22 H 3.284379 1.990536 4.167576 1.098707 1.802806 21 22 21 H 0.000000 22 H 1.806245 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175982 0.6585761 0.5801238 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1242717888 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000213 -0.000429 0.000151 Rot= 1.000000 -0.000016 -0.000042 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212576288091 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.85D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.73D-05 Max=9.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.12D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=3.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.58D-07 Max=6.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.89D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.42D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.53D-08 NDo= 69 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 0.000182505 0.000184291 0.000302830 2 6 0.000033923 0.000044560 0.000328301 3 6 -0.000162932 0.000005557 0.000082258 4 6 0.000093914 -0.000312811 0.000012397 5 6 0.000253534 0.000072690 -0.000074116 6 1 0.000022975 0.000033119 0.000043522 7 1 0.000005801 0.000006942 0.000042704 8 1 -0.000053226 0.000033098 -0.000009087 9 8 0.000437089 0.000281261 -0.000449411 10 8 0.000364974 -0.000362827 -0.000171851 11 6 0.000405658 -0.000508012 -0.000554458 12 1 0.000039071 -0.000063146 -0.000054334 13 1 0.000038669 -0.000057411 -0.000039800 14 1 0.000030754 -0.000017715 -0.000069074 15 1 0.000048806 -0.000068608 0.000020927 16 6 -0.000338059 0.000218300 -0.000038543 17 8 -0.000385615 0.000100098 0.000358397 18 8 -0.001030988 0.001084496 -0.000538832 19 6 -0.000003070 -0.000513289 0.000621717 20 1 0.000012162 -0.000081645 0.000029628 21 1 -0.000000761 -0.000040604 0.000075701 22 1 0.000004817 -0.000038344 0.000081124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084496 RMS 0.000293172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 50 Maximum DWI gradient std dev = 0.007375336 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 14.78078 # OF POINTS ALONG THE PATH = 131 # 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 1.922750 1.098025 -1.204450 2 6 0 1.124407 2.058554 -0.725609 3 6 0 0.046430 1.710035 0.219762 4 6 0 -0.993473 0.967766 -0.176813 5 6 0 1.717703 -0.319517 -0.797482 6 1 0 2.748407 1.269751 -1.895101 7 1 0 1.230097 3.112178 -0.994109 8 1 0 0.197947 2.020034 1.261695 9 8 0 1.161472 -1.213114 -1.391895 10 8 0 2.245518 -0.483499 0.460892 11 6 0 2.032154 -1.763958 1.115167 12 1 0 2.767826 -1.744075 1.927029 13 1 0 1.006694 -1.788517 1.497802 14 1 0 2.213098 -2.589093 0.418732 15 1 0 -1.157133 0.736006 -1.233034 16 6 0 -1.931873 0.356848 0.789014 17 8 0 -2.578590 -0.807120 0.411624 18 8 0 -2.173756 0.727098 1.914044 19 6 0 -2.309000 -1.423032 -0.870456 20 1 0 -2.717159 -0.804526 -1.673881 21 1 0 -1.234985 -1.612951 -0.997340 22 1 0 -2.862250 -2.368831 -0.789552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337631 0.000000 3 C 2.433827 1.475542 0.000000 4 C 3.094732 2.444670 1.337772 0.000000 5 C 1.488991 2.452017 2.819047 3.064768 0.000000 6 H 1.090046 2.151116 3.459361 4.128605 2.189268 7 H 2.140286 1.092423 2.200127 3.195425 3.471737 8 H 3.147525 2.192986 1.097579 2.143840 3.467473 9 O 2.440500 3.339030 3.519312 3.297946 1.208815 10 O 2.319216 3.021044 3.115401 3.606092 1.374404 11 C 3.685585 4.338670 4.100425 4.276207 2.417336 12 H 4.312522 4.919075 4.717164 5.091916 3.248859 13 H 4.058749 4.444926 3.846474 3.795010 2.816349 14 H 4.039042 4.908705 4.818355 4.825766 2.622130 15 H 3.101218 2.685523 2.123184 1.093664 3.093302 16 C 4.402426 3.811919 2.463503 1.478728 4.036563 17 O 5.148139 4.818461 3.641924 2.451341 4.489747 18 O 5.161779 4.429269 2.960741 2.413022 4.857081 19 C 4.937104 4.891902 4.068506 2.815612 4.175812 20 H 5.036747 4.884063 4.188833 2.890212 4.546571 21 H 4.166962 4.372701 3.763722 2.718767 3.229749 22 H 5.923467 5.958125 5.110409 3.873068 5.017541 6 7 8 9 10 6 H 0.000000 7 H 2.551781 0.000000 8 H 4.127122 2.710492 0.000000 9 O 2.989347 4.344087 4.292221 0.000000 10 O 2.979511 4.009613 3.331892 2.267226 0.000000 11 C 4.333373 5.372992 4.207657 2.710512 1.453676 12 H 4.867464 5.872040 4.606025 3.725258 2.002852 13 H 4.888595 5.502394 3.900625 2.950490 2.076761 14 H 4.531121 5.955409 5.100536 2.505515 2.106266 15 H 3.997057 3.376707 3.115869 3.033189 3.991818 16 C 5.472010 4.557349 2.743309 4.097551 4.273691 17 O 6.165328 5.642968 4.052724 4.171999 4.835201 18 O 6.247540 5.072690 2.778888 5.081083 4.806993 19 C 5.820512 5.754010 4.762935 3.515700 4.837235 20 H 5.850126 5.602097 5.009350 3.910273 5.411883 21 H 4.998336 5.329492 4.511664 2.461412 3.939036 22 H 6.777979 6.843290 5.730144 4.229520 5.586357 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.094797 1.813228 0.000000 14 H 1.094810 1.815692 1.805747 0.000000 15 H 4.683526 5.616236 4.302654 5.014286 0.000000 16 C 4.507516 5.272202 3.706770 5.098672 2.198332 17 O 4.761247 5.635468 3.872620 5.112313 2.665835 18 O 4.953105 5.525043 4.076376 5.698910 3.307220 19 C 4.785870 5.805442 4.090973 4.844696 2.473804 20 H 5.590642 6.628300 4.989478 5.645453 2.236351 21 H 3.893544 4.958994 3.358822 3.853230 2.362036 22 H 5.286683 6.282347 4.531830 5.221841 3.569890 16 17 18 19 20 16 C 0.000000 17 O 1.384012 0.000000 18 O 1.208837 2.185174 0.000000 19 C 2.462527 1.447672 3.520624 0.000000 20 H 2.833958 2.090105 3.938829 1.092994 0.000000 21 H 2.748968 2.107088 3.851401 1.098034 1.818818 22 H 3.284326 1.990534 4.167522 1.098711 1.802815 21 22 21 H 0.000000 22 H 1.806246 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179800 0.6575093 0.5781762 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9890657016 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000220 -0.000429 0.000151 Rot= 1.000000 -0.000016 -0.000042 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212693316150 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.85D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.72D-05 Max=9.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.89D-06 Max=3.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.57D-07 Max=6.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.42D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.54D-08 NDo= 69 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 0.000173012 0.000176499 0.000298281 2 6 0.000031842 0.000044116 0.000321572 3 6 -0.000161527 0.000010866 0.000080643 4 6 0.000092370 -0.000302800 0.000015636 5 6 0.000240683 0.000069527 -0.000067910 6 1 0.000021956 0.000031700 0.000042719 7 1 0.000005890 0.000006708 0.000041652 8 1 -0.000052522 0.000032904 -0.000009761 9 8 0.000410698 0.000275100 -0.000427965 10 8 0.000357515 -0.000357500 -0.000168158 11 6 0.000408643 -0.000499832 -0.000545700 12 1 0.000039376 -0.000061549 -0.000053698 13 1 0.000039097 -0.000057233 -0.000039165 14 1 0.000031430 -0.000017042 -0.000067799 15 1 0.000047991 -0.000066806 0.000021790 16 6 -0.000329396 0.000214378 -0.000039617 17 8 -0.000371191 0.000098459 0.000345911 18 8 -0.001006381 0.001056633 -0.000539814 19 6 0.000003078 -0.000498200 0.000608471 20 1 0.000013058 -0.000079546 0.000029349 21 1 -0.000000425 -0.000039559 0.000074488 22 1 0.000004802 -0.000036823 0.000079073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056633 RMS 0.000286148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 50 Maximum DWI gradient std dev = 0.007611402 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 14.95676 # OF POINTS ALONG THE PATH = 132 # 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 1.924767 1.100111 -1.200917 2 6 0 1.124774 2.059089 -0.721831 3 6 0 0.044567 1.710229 0.220710 4 6 0 -0.992357 0.964207 -0.176667 5 6 0 1.720512 -0.318670 -0.798254 6 1 0 2.751823 1.274279 -1.889378 7 1 0 1.230978 3.113280 -0.988328 8 1 0 0.190906 2.025268 1.261899 9 8 0 1.165002 -1.210731 -1.395672 10 8 0 2.248714 -0.486631 0.459411 11 6 0 2.037036 -1.769892 1.108738 12 1 0 2.773637 -1.752816 1.919820 13 1 0 1.012052 -1.796666 1.492448 14 1 0 2.217735 -2.592098 0.408767 15 1 0 -1.150636 0.726210 -1.232334 16 6 0 -1.935679 0.359237 0.788139 17 8 0 -2.581902 -0.806263 0.414730 18 8 0 -2.182774 0.736602 1.909688 19 6 0 -2.308895 -1.428965 -0.863299 20 1 0 -2.715714 -0.814984 -1.670898 21 1 0 -1.234560 -1.618780 -0.987015 22 1 0 -2.861740 -2.374672 -0.778585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337591 0.000000 3 C 2.434834 1.475444 0.000000 4 C 3.094700 2.445040 1.337785 0.000000 5 C 1.488891 2.452444 2.821969 3.064605 0.000000 6 H 1.090108 2.150902 3.460023 4.128972 2.188981 7 H 2.139950 1.092528 2.199522 3.196956 3.471894 8 H 3.150817 2.192815 1.097606 2.143696 3.475337 9 O 2.440320 3.338773 3.521374 3.297048 1.208831 10 O 2.319350 3.023122 3.121128 3.607502 1.374384 11 C 3.685652 4.341002 4.107282 4.278409 2.417199 12 H 4.312629 4.922163 4.725196 5.095114 3.248658 13 H 4.059382 4.447762 3.853785 3.798160 2.816683 14 H 4.038480 4.909823 4.823696 4.826462 2.621566 15 H 3.098207 2.686014 2.123238 1.093676 3.086047 16 C 4.405483 3.812595 2.463439 1.478748 4.042763 17 O 5.153119 4.820940 3.642625 2.451727 4.496648 18 O 5.165258 4.428741 2.960008 2.412835 4.866435 19 C 4.943086 4.896593 4.070430 2.816382 4.180084 20 H 5.042076 4.889824 4.192140 2.892785 4.548399 21 H 4.173664 4.377615 3.765245 2.717931 3.233940 22 H 5.929851 5.962697 5.111910 3.873630 5.022406 6 7 8 9 10 6 H 0.000000 7 H 2.550840 0.000000 8 H 4.129507 2.707220 0.000000 9 O 2.989484 4.343656 4.299213 0.000000 10 O 2.978378 4.011371 3.344876 2.267176 0.000000 11 C 4.332043 5.375201 4.223137 2.710198 1.453682 12 H 4.865569 5.875033 4.623556 3.724789 2.002888 13 H 4.888174 5.505429 3.915943 2.950924 2.076702 14 H 4.529414 5.956249 5.114288 2.504481 2.106304 15 H 3.995156 3.380787 3.115844 3.023343 3.986047 16 C 5.475315 4.557226 2.742712 4.104638 4.281671 17 O 6.171401 5.645302 4.052619 4.180962 4.841386 18 O 6.250780 5.069595 2.777525 5.091672 4.820549 19 C 5.828484 5.760062 4.764157 3.521223 4.838322 20 H 5.857193 5.610128 5.011663 3.910540 5.412170 21 H 5.007524 5.335848 4.513165 2.468077 3.937907 22 H 6.786810 6.849229 5.730767 4.236769 5.586956 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.094779 1.813216 0.000000 14 H 1.094822 1.815683 1.805755 0.000000 15 H 4.676793 5.610843 4.297273 5.005028 0.000000 16 C 4.518677 5.283855 3.719286 5.109320 2.198471 17 O 4.769153 5.642966 3.880578 5.121110 2.666424 18 O 4.973010 5.546469 4.098591 5.718172 3.307222 19 C 4.784587 5.803685 4.088207 4.843698 2.474375 20 H 5.588100 6.626142 4.986652 5.641105 2.239886 21 H 3.888233 4.953110 3.350619 3.848883 2.359281 22 H 5.284482 6.278978 4.527465 5.220933 3.570607 16 17 18 19 20 16 C 0.000000 17 O 1.383990 0.000000 18 O 1.208856 2.185094 0.000000 19 C 2.462560 1.447635 3.520659 0.000000 20 H 2.834451 2.089934 3.938533 1.093019 0.000000 21 H 2.748689 2.107227 3.851990 1.097967 1.818681 22 H 3.284276 1.990532 4.167473 1.098716 1.802824 21 22 21 H 0.000000 22 H 1.806247 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183575 0.6564599 0.5762432 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8551668309 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000227 -0.000429 0.000150 Rot= 1.000000 -0.000017 -0.000043 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212807654985 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.84D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.71D-05 Max=9.07D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.88D-06 Max=3.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=6.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.42D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.54D-08 NDo= 69 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 0.000164247 0.000169053 0.000293747 2 6 0.000029863 0.000043505 0.000314880 3 6 -0.000159963 0.000015392 0.000078933 4 6 0.000090483 -0.000292918 0.000018609 5 6 0.000228628 0.000066536 -0.000061976 6 1 0.000021008 0.000030349 0.000041942 7 1 0.000005946 0.000006470 0.000040622 8 1 -0.000051757 0.000032582 -0.000010382 9 8 0.000384864 0.000269397 -0.000406958 10 8 0.000351252 -0.000352316 -0.000164900 11 6 0.000410732 -0.000491270 -0.000536805 12 1 0.000039573 -0.000059966 -0.000053013 13 1 0.000039425 -0.000056907 -0.000038558 14 1 0.000031983 -0.000016394 -0.000066484 15 1 0.000047092 -0.000064967 0.000022567 16 6 -0.000321072 0.000210446 -0.000040614 17 8 -0.000357592 0.000096879 0.000333728 18 8 -0.000982052 0.001028955 -0.000540245 19 6 0.000008785 -0.000483458 0.000595469 20 1 0.000013870 -0.000077513 0.000029080 21 1 -0.000000121 -0.000038493 0.000073282 22 1 0.000004806 -0.000035362 0.000077076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028955 RMS 0.000279277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 50 Maximum DWI gradient std dev = 0.007845265 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 15.13273 # OF POINTS ALONG THE PATH = 133 # 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 1.926727 1.102159 -1.197356 2 6 0 1.125129 2.059628 -0.718046 3 6 0 0.042681 1.710479 0.221659 4 6 0 -0.991241 0.960682 -0.176483 5 6 0 1.723243 -0.317838 -0.798975 6 1 0 2.755179 1.278723 -1.883624 7 1 0 1.231885 3.114372 -0.982558 8 1 0 0.183810 2.030587 1.262048 9 8 0 1.168383 -1.208340 -1.399348 10 8 0 2.251934 -0.489789 0.457923 11 6 0 2.042055 -1.775860 1.102267 12 1 0 2.779604 -1.761538 1.912541 13 1 0 1.017560 -1.804953 1.487064 14 1 0 2.222560 -2.595091 0.398750 15 1 0 -1.144114 0.716432 -1.231531 16 6 0 -1.939474 0.361632 0.787232 17 8 0 -2.585173 -0.805399 0.417799 18 8 0 -2.191786 0.746081 1.905228 19 6 0 -2.308720 -1.434861 -0.856130 20 1 0 -2.714122 -0.825403 -1.667891 21 1 0 -1.234074 -1.624596 -0.976624 22 1 0 -2.861210 -2.380435 -0.767642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337552 0.000000 3 C 2.435834 1.475345 0.000000 4 C 3.094630 2.445403 1.337800 0.000000 5 C 1.488792 2.452883 2.824899 3.064397 0.000000 6 H 1.090170 2.150686 3.460675 4.129303 2.188689 7 H 2.139613 1.092633 2.198922 3.198503 3.472060 8 H 3.154109 2.192646 1.097632 2.143552 3.483213 9 O 2.440142 3.338512 3.523404 3.296063 1.208847 10 O 2.319483 3.025247 3.126947 3.608950 1.374364 11 C 3.685724 4.343416 4.114308 4.280741 2.417063 12 H 4.312727 4.925301 4.733364 5.098409 3.248459 13 H 4.060049 4.450738 3.861335 3.801501 2.816998 14 H 4.037911 4.911008 4.829200 4.827311 2.621020 15 H 3.095160 2.686504 2.123293 1.093689 3.078726 16 C 4.408455 3.813246 2.463372 1.478768 4.048855 17 O 5.157978 4.823366 3.643313 2.452107 4.503410 18 O 5.168652 4.428193 2.959276 2.412651 4.875663 19 C 4.948931 4.901208 4.072332 2.817144 4.184224 20 H 5.047215 4.895453 4.195362 2.895292 4.550038 21 H 4.180260 4.382489 3.766791 2.717141 3.238039 22 H 5.936114 5.967203 5.113402 3.874186 5.027175 6 7 8 9 10 6 H 0.000000 7 H 2.549893 0.000000 8 H 4.131887 2.703942 0.000000 9 O 2.989637 4.343223 4.306165 0.000000 10 O 2.977202 4.013160 3.357983 2.267125 0.000000 11 C 4.330655 5.377475 4.238826 2.709882 1.453688 12 H 4.863604 5.878055 4.641282 3.724334 2.002922 13 H 4.887731 5.508605 3.931557 2.951283 2.076648 14 H 4.527621 5.957131 5.128224 2.503502 2.106339 15 H 3.993229 3.384889 3.115819 3.013395 3.980247 16 C 5.478530 4.557110 2.742116 4.111534 4.289669 17 O 6.177335 5.647612 4.052510 4.189697 4.847558 18 O 6.253924 5.066520 2.776166 5.102031 4.834120 19 C 5.836297 5.766055 4.765367 3.526562 4.839366 20 H 5.864055 5.618050 5.013904 3.910576 5.412341 21 H 5.016577 5.342172 4.514688 2.474623 3.936745 22 H 6.795489 6.855108 5.731396 4.243875 5.587557 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.094762 1.813205 0.000000 14 H 1.094833 1.815674 1.805760 0.000000 15 H 4.670097 5.605452 4.291967 4.995848 0.000000 16 C 4.529977 5.295646 3.732011 5.120123 2.198610 17 O 4.777188 5.650601 3.888718 5.130074 2.667004 18 O 4.993030 5.568028 4.120988 5.737540 3.307228 19 C 4.783392 5.802008 4.085544 4.842867 2.474934 20 H 5.585550 6.623962 4.983846 5.636811 2.243344 21 H 3.883000 4.947285 3.342476 3.844715 2.356583 22 H 5.282430 6.275762 4.523244 5.220274 3.571302 16 17 18 19 20 16 C 0.000000 17 O 1.383968 0.000000 18 O 1.208875 2.185014 0.000000 19 C 2.462593 1.447599 3.520693 0.000000 20 H 2.834918 2.089768 3.938220 1.093044 0.000000 21 H 2.748432 2.107360 3.852583 1.097900 1.818544 22 H 3.284228 1.990529 4.167429 1.098719 1.802833 21 22 21 H 0.000000 22 H 1.806249 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2187333 0.6554266 0.5743245 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.7225674819 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000234 -0.000428 0.000150 Rot= 1.000000 -0.000017 -0.000043 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.212919352283 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.84D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.70D-05 Max=9.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.87D-06 Max=3.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.43D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.54D-08 NDo= 69 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 0.000156134 0.000161922 0.000289225 2 6 0.000027983 0.000042747 0.000308232 3 6 -0.000158247 0.000019209 0.000077152 4 6 0.000088289 -0.000283155 0.000021320 5 6 0.000217307 0.000063706 -0.000056283 6 1 0.000020123 0.000029061 0.000041188 7 1 0.000005973 0.000006229 0.000039616 8 1 -0.000050935 0.000032147 -0.000010950 9 8 0.000359573 0.000264074 -0.000386379 10 8 0.000346043 -0.000347246 -0.000162044 11 6 0.000412026 -0.000482376 -0.000527797 12 1 0.000039674 -0.000058397 -0.000052287 13 1 0.000039665 -0.000056451 -0.000037973 14 1 0.000032422 -0.000015769 -0.000065138 15 1 0.000046116 -0.000063095 0.000023258 16 6 -0.000313068 0.000206515 -0.000041533 17 8 -0.000344738 0.000095346 0.000321825 18 8 -0.000958014 0.001001483 -0.000540148 19 6 0.000014089 -0.000469041 0.000582690 20 1 0.000014606 -0.000075544 0.000028818 21 1 0.000000154 -0.000037408 0.000072081 22 1 0.000004828 -0.000033957 0.000075127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001483 RMS 0.000272552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 50 Maximum DWI gradient std dev = 0.008076789 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 15.30871 # OF POINTS ALONG THE PATH = 134 # 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 1.928636 1.104168 -1.193766 2 6 0 1.125470 2.060169 -0.714255 3 6 0 0.040774 1.710780 0.222607 4 6 0 -0.990128 0.957193 -0.176262 5 6 0 1.725900 -0.317021 -0.799646 6 1 0 2.758482 1.283085 -1.877837 7 1 0 1.232816 3.115452 -0.976797 8 1 0 0.176668 2.035977 1.262143 9 8 0 1.171609 -1.205940 -1.402918 10 8 0 2.255187 -0.492973 0.456424 11 6 0 2.047206 -1.781859 1.095758 12 1 0 2.785719 -1.770241 1.905196 13 1 0 1.023213 -1.813364 1.481649 14 1 0 2.227562 -2.598073 0.388688 15 1 0 -1.137577 0.706682 -1.230629 16 6 0 -1.943258 0.364031 0.786292 17 8 0 -2.588404 -0.804528 0.420830 18 8 0 -2.200791 0.755533 1.900665 19 6 0 -2.308478 -1.440720 -0.848949 20 1 0 -2.712388 -0.835786 -1.664860 21 1 0 -1.233526 -1.630393 -0.966165 22 1 0 -2.860656 -2.386123 -0.756722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337514 0.000000 3 C 2.436824 1.475245 0.000000 4 C 3.094527 2.445760 1.337814 0.000000 5 C 1.488695 2.453333 2.827831 3.064153 0.000000 6 H 1.090234 2.150468 3.461319 4.129605 2.188393 7 H 2.139276 1.092737 2.198327 3.200065 3.472231 8 H 3.157396 2.192477 1.097658 2.143407 3.491088 9 O 2.439966 3.338241 3.525390 3.294987 1.208864 10 O 2.319617 3.027422 3.132861 3.610449 1.374342 11 C 3.685801 4.345908 4.121490 4.283204 2.416928 12 H 4.312816 4.928487 4.741659 5.101802 3.248266 13 H 4.060742 4.453841 3.869103 3.805023 2.817289 14 H 4.037339 4.912261 4.834856 4.828314 2.620496 15 H 3.092090 2.686997 2.123351 1.093703 3.071354 16 C 4.411349 3.813872 2.463302 1.478787 4.054843 17 O 5.162721 4.825740 3.643987 2.452482 4.510038 18 O 5.171965 4.427628 2.958545 2.412468 4.884768 19 C 4.954643 4.905748 4.074208 2.817897 4.188238 20 H 5.052174 4.900955 4.198504 2.897737 4.551496 21 H 4.186752 4.387319 3.768349 2.716393 3.242048 22 H 5.942261 5.971643 5.114880 3.874735 5.031851 6 7 8 9 10 6 H 0.000000 7 H 2.548941 0.000000 8 H 4.134258 2.700661 0.000000 9 O 2.989809 4.342782 4.313060 0.000000 10 O 2.975981 4.014984 3.371203 2.267072 0.000000 11 C 4.329210 5.379811 4.254699 2.709563 1.453695 12 H 4.861572 5.881104 4.659180 3.723896 2.002952 13 H 4.887259 5.511907 3.947435 2.951561 2.076602 14 H 4.525749 5.958057 5.142325 2.502583 2.106370 15 H 3.991290 3.389007 3.115794 3.003356 3.974439 16 C 5.481661 4.557000 2.741518 4.118234 4.297698 17 O 6.183138 5.649896 4.052393 4.198200 4.853731 18 O 6.256979 5.063464 2.774808 5.112155 4.847715 19 C 5.843955 5.771986 4.766558 3.531715 4.840378 20 H 5.870724 5.625865 5.016075 3.910379 5.412409 21 H 5.025498 5.348458 4.516223 2.481046 3.935556 22 H 6.804021 6.860924 5.732025 4.250831 5.588165 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.094744 1.813195 0.000000 14 H 1.094843 1.815666 1.805765 0.000000 15 H 4.663448 5.600071 4.286735 4.986758 0.000000 16 C 4.541411 5.307569 3.744933 5.131071 2.198750 17 O 4.785350 5.658369 3.897033 5.139198 2.667577 18 O 5.013154 5.589708 4.143551 5.757001 3.307236 19 C 4.782284 5.800408 4.082979 4.842197 2.475485 20 H 5.582992 6.621759 4.981054 5.632568 2.246730 21 H 3.877843 4.941518 3.334389 3.840724 2.353947 22 H 5.280523 6.272692 4.519160 5.219851 3.571979 16 17 18 19 20 16 C 0.000000 17 O 1.383946 0.000000 18 O 1.208894 2.184936 0.000000 19 C 2.462626 1.447563 3.520725 0.000000 20 H 2.835361 2.089606 3.937893 1.093069 0.000000 21 H 2.748191 2.107487 3.853176 1.097833 1.818408 22 H 3.284183 1.990526 4.167389 1.098723 1.802843 21 22 21 H 0.000000 22 H 1.806252 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2191095 0.6544081 0.5724202 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5912598872 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000241 -0.000428 0.000150 Rot= 1.000000 -0.000017 -0.000043 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213028453273 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.83D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.69D-05 Max=9.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=1.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.43D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.54D-08 NDo= 69 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 0.000148611 0.000155085 0.000284710 2 6 0.000026196 0.000041857 0.000301628 3 6 -0.000156389 0.000022393 0.000075319 4 6 0.000085817 -0.000273503 0.000023780 5 6 0.000206644 0.000061008 -0.000050824 6 1 0.000019294 0.000027830 0.000040454 7 1 0.000005975 0.000005986 0.000038630 8 1 -0.000050060 0.000031611 -0.000011463 9 8 0.000334825 0.000259078 -0.000366203 10 8 0.000341764 -0.000342267 -0.000159550 11 6 0.000412613 -0.000473202 -0.000518693 12 1 0.000039695 -0.000056847 -0.000051525 13 1 0.000039825 -0.000055878 -0.000037402 14 1 0.000032757 -0.000015166 -0.000063768 15 1 0.000045071 -0.000061196 0.000023863 16 6 -0.000305374 0.000202583 -0.000042399 17 8 -0.000332549 0.000093854 0.000310182 18 8 -0.000934282 0.000974246 -0.000539528 19 6 0.000019027 -0.000454928 0.000570117 20 1 0.000015271 -0.000073633 0.000028563 21 1 0.000000401 -0.000036305 0.000070883 22 1 0.000004867 -0.000032604 0.000073225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974246 RMS 0.000265965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 50 Maximum DWI gradient std dev = 0.008304570 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 15.48468 # OF POINTS ALONG THE PATH = 135 # 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 1.930497 1.106140 -1.190148 2 6 0 1.125798 2.060709 -0.710458 3 6 0 0.038847 1.711124 0.223555 4 6 0 -0.989021 0.953743 -0.176007 5 6 0 1.728487 -0.316220 -0.800266 6 1 0 2.761737 1.287368 -1.872017 7 1 0 1.233769 3.116520 -0.971047 8 1 0 0.169484 2.041421 1.262183 9 8 0 1.174678 -1.203528 -1.406382 10 8 0 2.258480 -0.496186 0.454912 11 6 0 2.052485 -1.787883 1.089211 12 1 0 2.791974 -1.778922 1.897791 13 1 0 1.029006 -1.821883 1.476201 14 1 0 2.232731 -2.601043 0.378588 15 1 0 -1.131037 0.696970 -1.229628 16 6 0 -1.947034 0.366435 0.785320 17 8 0 -2.591599 -0.803650 0.423824 18 8 0 -2.209788 0.764955 1.896002 19 6 0 -2.308169 -1.446543 -0.841756 20 1 0 -2.710516 -0.846134 -1.661806 21 1 0 -1.232918 -1.636166 -0.955640 22 1 0 -2.860077 -2.391738 -0.745824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337477 0.000000 3 C 2.437807 1.475145 0.000000 4 C 3.094397 2.446114 1.337830 0.000000 5 C 1.488598 2.453791 2.830763 3.063879 0.000000 6 H 1.090298 2.150249 3.461954 4.129884 2.188093 7 H 2.138939 1.092841 2.197738 3.201639 3.472408 8 H 3.160671 2.192309 1.097684 2.143261 3.498951 9 O 2.439792 3.337955 3.527322 3.293818 1.208882 10 O 2.319751 3.029648 3.138872 3.612011 1.374319 11 C 3.685882 4.348472 4.128819 4.285796 2.416793 12 H 4.312898 4.931721 4.750074 5.105293 3.248079 13 H 4.061456 4.457058 3.877071 3.808717 2.817551 14 H 4.036767 4.913579 4.840656 4.829469 2.619996 15 H 3.089008 2.687495 2.123411 1.093717 3.063948 16 C 4.414169 3.814475 2.463228 1.478807 4.060734 17 O 5.167355 4.828063 3.644645 2.452852 4.516539 18 O 5.175199 4.427047 2.957815 2.412287 4.893752 19 C 4.960228 4.910213 4.076056 2.818642 4.192129 20 H 5.056960 4.906334 4.201565 2.900121 4.552780 21 H 4.193141 4.392100 3.769912 2.715684 3.245969 22 H 5.948292 5.976014 5.116340 3.875279 5.036433 6 7 8 9 10 6 H 0.000000 7 H 2.547985 0.000000 8 H 4.136615 2.697380 0.000000 9 O 2.990006 4.342329 4.319878 0.000000 10 O 2.974715 4.016844 3.384530 2.267019 0.000000 11 C 4.327710 5.382204 4.270735 2.709242 1.453702 12 H 4.859475 5.884181 4.677229 3.723477 2.002979 13 H 4.886754 5.515322 3.963546 2.951756 2.076562 14 H 4.523805 5.959024 5.156569 2.501727 2.106398 15 H 3.989351 3.393139 3.115770 2.993235 3.968642 16 C 5.484714 4.556896 2.740917 4.124734 4.305768 17 O 6.188816 5.652154 4.052265 4.206471 4.859914 18 O 6.259947 5.060426 2.773450 5.122038 4.861341 19 C 5.851466 5.777853 4.767727 3.536677 4.841365 20 H 5.877208 5.633575 5.018176 3.909950 5.412383 21 H 5.034289 5.354699 4.517756 2.487341 3.934345 22 H 6.812410 6.866674 5.732646 4.257632 5.588785 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.094727 1.813186 0.000000 14 H 1.094854 1.815658 1.805769 0.000000 15 H 4.656856 5.594712 4.281578 4.977769 0.000000 16 C 4.552975 5.319619 3.758040 5.142159 2.198891 17 O 4.793638 5.666267 3.905518 5.148478 2.668146 18 O 5.033374 5.611500 4.166263 5.776544 3.307247 19 C 4.781260 5.798884 4.080508 4.841683 2.476031 20 H 5.580426 6.619533 4.978272 5.628375 2.250045 21 H 3.872764 4.935808 3.326355 3.836910 2.351376 22 H 5.278755 6.269763 4.515207 5.219656 3.572641 16 17 18 19 20 16 C 0.000000 17 O 1.383923 0.000000 18 O 1.208913 2.184859 0.000000 19 C 2.462658 1.447528 3.520755 0.000000 20 H 2.835782 2.089450 3.937554 1.093094 0.000000 21 H 2.747966 2.107609 3.853766 1.097767 1.818273 22 H 3.284139 1.990523 4.167353 1.098726 1.802854 21 22 21 H 0.000000 22 H 1.806256 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2194882 0.6534033 0.5705300 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.4612366285 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000247 -0.000427 0.000150 Rot= 1.000000 -0.000017 -0.000044 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213135001327 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.83D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.68D-05 Max=9.16D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.43D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.54D-08 NDo= 69 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 0.000141614 0.000148513 0.000280200 2 6 0.000024500 0.000040851 0.000295076 3 6 -0.000154394 0.000025003 0.000073455 4 6 0.000083087 -0.000263950 0.000025992 5 6 0.000196579 0.000058427 -0.000045590 6 1 0.000018515 0.000026652 0.000039738 7 1 0.000005953 0.000005742 0.000037666 8 1 -0.000049136 0.000030987 -0.000011920 9 8 0.000310613 0.000254353 -0.000346410 10 8 0.000338301 -0.000337353 -0.000157383 11 6 0.000412577 -0.000463801 -0.000509511 12 1 0.000039645 -0.000055316 -0.000050735 13 1 0.000039914 -0.000055200 -0.000036839 14 1 0.000032997 -0.000014587 -0.000062379 15 1 0.000043964 -0.000059275 0.000024381 16 6 -0.000297953 0.000198665 -0.000043209 17 8 -0.000320961 0.000092399 0.000298790 18 8 -0.000910874 0.000947261 -0.000538408 19 6 0.000023641 -0.000441106 0.000557722 20 1 0.000015871 -0.000071775 0.000028314 21 1 0.000000625 -0.000035189 0.000069687 22 1 0.000004921 -0.000031301 0.000071364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947261 RMS 0.000259510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 37 Maximum DWI gradient std dev = 0.008528066 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 15.66066 # OF POINTS ALONG THE PATH = 136 # 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 1.932314 1.108076 -1.186501 2 6 0 1.126114 2.061248 -0.706656 3 6 0 0.036900 1.711508 0.224500 4 6 0 -0.987926 0.950333 -0.175718 5 6 0 1.731006 -0.315432 -0.800836 6 1 0 2.764948 1.291575 -1.866162 7 1 0 1.234741 3.117575 -0.965307 8 1 0 0.162267 2.046907 1.262170 9 8 0 1.177587 -1.201101 -1.409735 10 8 0 2.261823 -0.499427 0.453383 11 6 0 2.057888 -1.793928 1.082627 12 1 0 2.798365 -1.787579 1.890329 13 1 0 1.034932 -1.830497 1.470717 14 1 0 2.238060 -2.604002 0.368454 15 1 0 -1.124503 0.687307 -1.228531 16 6 0 -1.950803 0.368843 0.784316 17 8 0 -2.594760 -0.802765 0.426779 18 8 0 -2.218776 0.774344 1.891238 19 6 0 -2.307795 -1.452327 -0.834552 20 1 0 -2.708510 -0.856450 -1.658728 21 1 0 -1.232250 -1.641908 -0.945049 22 1 0 -2.859469 -2.397283 -0.734948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337440 0.000000 3 C 2.438780 1.475044 0.000000 4 C 3.094247 2.446465 1.337845 0.000000 5 C 1.488503 2.454256 2.833690 3.063581 0.000000 6 H 1.090362 2.150030 3.462579 4.130146 2.187790 7 H 2.138602 1.092944 2.197154 3.203222 3.472588 8 H 3.163931 2.192141 1.097711 2.143114 3.506791 9 O 2.439620 3.337648 3.529190 3.292555 1.208900 10 O 2.319885 3.031927 3.144981 3.613647 1.374296 11 C 3.685966 4.351105 4.136286 4.288518 2.416658 12 H 4.312974 4.934999 4.758601 5.108885 3.247898 13 H 4.062181 4.460375 3.885220 3.812574 2.817782 14 H 4.036198 4.914961 4.846593 4.830777 2.619522 15 H 3.085927 2.688000 2.123475 1.093733 3.056524 16 C 4.416920 3.815055 2.463150 1.478827 4.066529 17 O 5.171884 4.830336 3.645287 2.453217 4.522917 18 O 5.178359 4.426450 2.957087 2.412109 4.902617 19 C 4.965688 4.914600 4.077872 2.819378 4.195901 20 H 5.061582 4.911593 4.204549 2.902447 4.553897 21 H 4.199426 4.396826 3.771470 2.715010 3.249804 22 H 5.954211 5.980315 5.117779 3.875815 5.040923 6 7 8 9 10 6 H 0.000000 7 H 2.547028 0.000000 8 H 4.138953 2.694102 0.000000 9 O 2.990230 4.341860 4.326604 0.000000 10 O 2.973400 4.018741 3.397953 2.266964 0.000000 11 C 4.326155 5.384651 4.286913 2.708919 1.453710 12 H 4.857316 5.887284 4.695410 3.723076 2.003004 13 H 4.886210 5.518836 3.979862 2.951862 2.076530 14 H 4.521796 5.960034 5.170938 2.500938 2.106422 15 H 3.987423 3.397281 3.115747 2.983042 3.962875 16 C 5.487693 4.556796 2.740311 4.131030 4.313888 17 O 6.194377 5.654382 4.052123 4.214505 4.866120 18 O 6.262833 5.057406 2.772094 5.131674 4.875006 19 C 5.858834 5.783654 4.768866 3.541446 4.842335 20 H 5.883518 5.641182 5.020208 3.909288 5.412273 21 H 5.042952 5.360889 4.519275 2.493503 3.933120 22 H 6.820659 6.872356 5.733253 4.264271 5.589421 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.094709 1.813177 0.000000 14 H 1.094863 1.815651 1.805771 0.000000 15 H 4.650333 5.589386 4.276498 4.968894 0.000000 16 C 4.564666 5.331793 3.771321 5.153380 2.199032 17 O 4.802048 5.674295 3.914167 5.157907 2.668711 18 O 5.053684 5.633396 4.189111 5.796160 3.307260 19 C 4.780320 5.797434 4.078125 4.841320 2.476577 20 H 5.577853 6.617286 4.975495 5.624230 2.253294 21 H 3.867763 4.930157 3.318374 3.833272 2.348875 22 H 5.277122 6.266969 4.511382 5.219678 3.573293 16 17 18 19 20 16 C 0.000000 17 O 1.383900 0.000000 18 O 1.208932 2.184783 0.000000 19 C 2.462689 1.447493 3.520784 0.000000 20 H 2.836182 2.089297 3.937206 1.093119 0.000000 21 H 2.747753 2.107725 3.854352 1.097701 1.818138 22 H 3.284097 1.990519 4.167320 1.098729 1.802865 21 22 21 H 0.000000 22 H 1.806260 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2198714 0.6524111 0.5686537 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3324911556 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000253 -0.000427 0.000150 Rot= 1.000000 -0.000017 -0.000044 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213239038425 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.83D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.67D-05 Max=9.19D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.43D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.54D-08 NDo= 69 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 0.000135090 0.000142184 0.000275695 2 6 0.000022884 0.000039741 0.000288580 3 6 -0.000152270 0.000027106 0.000071575 4 6 0.000080119 -0.000254492 0.000027969 5 6 0.000187041 0.000055936 -0.000040588 6 1 0.000017781 0.000025522 0.000039035 7 1 0.000005911 0.000005497 0.000036721 8 1 -0.000048167 0.000030287 -0.000012318 9 8 0.000286940 0.000249862 -0.000326974 10 8 0.000335556 -0.000332487 -0.000155503 11 6 0.000411990 -0.000454219 -0.000500265 12 1 0.000039538 -0.000053808 -0.000049924 13 1 0.000039941 -0.000054431 -0.000036280 14 1 0.000033151 -0.000014029 -0.000060979 15 1 0.000042802 -0.000057335 0.000024812 16 6 -0.000290775 0.000194782 -0.000043974 17 8 -0.000309922 0.000090963 0.000287635 18 8 -0.000887806 0.000920548 -0.000536802 19 6 0.000027968 -0.000427560 0.000545483 20 1 0.000016411 -0.000069964 0.000028071 21 1 0.000000826 -0.000034061 0.000068489 22 1 0.000004992 -0.000030043 0.000069543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920548 RMS 0.000253185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 50 Maximum DWI gradient std dev = 0.008747489 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 15.83664 # OF POINTS ALONG THE PATH = 137 # 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 1.934089 1.109976 -1.182827 2 6 0 1.126417 2.061783 -0.702849 3 6 0 0.034935 1.711927 0.225442 4 6 0 -0.986845 0.946967 -0.175398 5 6 0 1.733461 -0.314659 -0.801357 6 1 0 2.768119 1.295707 -1.860270 7 1 0 1.235728 3.118615 -0.959576 8 1 0 0.155023 2.052419 1.262105 9 8 0 1.180331 -1.198659 -1.412975 10 8 0 2.265224 -0.502697 0.451836 11 6 0 2.063412 -1.799992 1.076010 12 1 0 2.804887 -1.796211 1.882812 13 1 0 1.040990 -1.839195 1.465197 14 1 0 2.243540 -2.606950 0.358292 15 1 0 -1.117986 0.677703 -1.227341 16 6 0 -1.954567 0.371256 0.783279 17 8 0 -2.597889 -0.801873 0.429696 18 8 0 -2.227753 0.783696 1.886376 19 6 0 -2.307356 -1.458073 -0.827335 20 1 0 -2.706374 -0.866735 -1.655627 21 1 0 -1.231523 -1.647615 -0.934394 22 1 0 -2.858829 -2.402759 -0.724093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337404 0.000000 3 C 2.439745 1.474943 0.000000 4 C 3.094082 2.446814 1.337861 0.000000 5 C 1.488408 2.454727 2.836610 3.063264 0.000000 6 H 1.090426 2.149809 3.463196 4.130396 2.187486 7 H 2.138265 1.093047 2.196575 3.204813 3.472771 8 H 3.167171 2.191972 1.097737 2.142966 3.514599 9 O 2.439450 3.337315 3.530985 3.291194 1.208919 10 O 2.320019 3.034260 3.151190 3.615370 1.374271 11 C 3.686053 4.353803 4.143882 4.291372 2.416524 12 H 4.313045 4.938322 4.767236 5.112581 3.247724 13 H 4.062913 4.463782 3.893534 3.816590 2.817976 14 H 4.035635 4.916406 4.852657 4.832239 2.619077 15 H 3.082857 2.688516 2.123541 1.093749 3.049097 16 C 4.419607 3.815615 2.463067 1.478847 4.072235 17 O 5.176314 4.832560 3.645911 2.453577 4.529178 18 O 5.181448 4.425839 2.956361 2.411933 4.911365 19 C 4.971028 4.918911 4.079653 2.820104 4.199556 20 H 5.066046 4.916736 4.207457 2.904715 4.554854 21 H 4.205607 4.401492 3.773017 2.714369 3.253552 22 H 5.960018 5.984545 5.119192 3.876345 5.045320 6 7 8 9 10 6 H 0.000000 7 H 2.546068 0.000000 8 H 4.141270 2.690830 0.000000 9 O 2.990486 4.341370 4.333223 0.000000 10 O 2.972035 4.020677 3.411467 2.266908 0.000000 11 C 4.324547 5.387148 4.303215 2.708593 1.453718 12 H 4.855098 5.890411 4.713705 3.722695 2.003025 13 H 4.885623 5.522438 3.996354 2.951876 2.076505 14 H 4.519727 5.961086 5.185413 2.500216 2.106443 15 H 3.985516 3.401429 3.115725 2.972786 3.957157 16 C 5.490603 4.556699 2.739700 4.137118 4.322069 17 O 6.199824 5.656582 4.051964 4.222300 4.872357 18 O 6.265641 5.054403 2.770739 5.141059 4.888717 19 C 5.866064 5.789388 4.769972 3.546016 4.843295 20 H 5.889661 5.648687 5.022172 3.908391 5.412088 21 H 5.051488 5.367021 4.520771 2.499528 3.931883 22 H 6.828769 6.877966 5.733838 4.270740 5.590076 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.094692 1.813169 0.000000 14 H 1.094873 1.815646 1.805772 0.000000 15 H 4.643888 5.584106 4.271500 4.960145 0.000000 16 C 4.576479 5.344089 3.784767 5.164729 2.199175 17 O 4.810582 5.682450 3.922976 5.167479 2.669275 18 O 5.074076 5.655387 4.212082 5.815840 3.307273 19 C 4.779461 5.796056 4.075829 4.841104 2.477124 20 H 5.575273 6.615018 4.972721 5.620130 2.256478 21 H 3.862841 4.924564 3.310446 3.829807 2.346447 22 H 5.275619 6.264306 4.507680 5.219906 3.573939 16 17 18 19 20 16 C 0.000000 17 O 1.383877 0.000000 18 O 1.208951 2.184708 0.000000 19 C 2.462719 1.447458 3.520809 0.000000 20 H 2.836564 2.089149 3.936850 1.093143 0.000000 21 H 2.747550 2.107837 3.854931 1.097636 1.818003 22 H 3.284055 1.990516 4.167290 1.098732 1.802877 21 22 21 H 0.000000 22 H 1.806265 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202610 0.6514306 0.5667913 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2050178490 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000259 -0.000426 0.000151 Rot= 1.000000 -0.000017 -0.000044 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213340605621 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.66D-05 Max=9.23D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.43D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.54D-08 NDo= 69 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 0.000128983 0.000136082 0.000271185 2 6 0.000021351 0.000038545 0.000282141 3 6 -0.000150026 0.000028756 0.000069695 4 6 0.000076947 -0.000245121 0.000029708 5 6 0.000178007 0.000053538 -0.000035752 6 1 0.000017088 0.000024436 0.000038345 7 1 0.000005853 0.000005253 0.000035797 8 1 -0.000047156 0.000029521 -0.000012659 9 8 0.000263782 0.000245533 -0.000307900 10 8 0.000333420 -0.000327654 -0.000153908 11 6 0.000410926 -0.000444491 -0.000490976 12 1 0.000039381 -0.000052324 -0.000049098 13 1 0.000039913 -0.000053583 -0.000035719 14 1 0.000033225 -0.000013492 -0.000059571 15 1 0.000041588 -0.000055381 0.000025158 16 6 -0.000283857 0.000190938 -0.000044664 17 8 -0.000299361 0.000089541 0.000276698 18 8 -0.000865083 0.000894124 -0.000534749 19 6 0.000032034 -0.000414272 0.000533391 20 1 0.000016897 -0.000068198 0.000027831 21 1 0.000001009 -0.000032920 0.000067291 22 1 0.000005079 -0.000028830 0.000067757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894124 RMS 0.000246985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.008968611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 16.01261 # OF POINTS ALONG THE PATH = 138 # 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 1.935827 1.111840 -1.179125 2 6 0 1.126708 2.062314 -0.699038 3 6 0 0.032953 1.712375 0.226381 4 6 0 -0.985782 0.943645 -0.175047 5 6 0 1.735852 -0.313900 -0.801827 6 1 0 2.771252 1.299766 -1.854342 7 1 0 1.236730 3.119639 -0.953855 8 1 0 0.147758 2.057947 1.261991 9 8 0 1.182906 -1.196200 -1.416098 10 8 0 2.268688 -0.505997 0.450266 11 6 0 2.069056 -1.806070 1.069359 12 1 0 2.811536 -1.804817 1.875244 13 1 0 1.047176 -1.847963 1.459641 14 1 0 2.249164 -2.609886 0.348106 15 1 0 -1.111496 0.668169 -1.226062 16 6 0 -1.958326 0.373672 0.782209 17 8 0 -2.600989 -0.800972 0.432572 18 8 0 -2.236721 0.793011 1.881417 19 6 0 -2.306853 -1.463780 -0.820108 20 1 0 -2.704110 -0.876991 -1.652501 21 1 0 -1.230736 -1.653281 -0.923674 22 1 0 -2.858152 -2.408169 -0.713259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337369 0.000000 3 C 2.440700 1.474842 0.000000 4 C 3.093907 2.447162 1.337876 0.000000 5 C 1.488314 2.455201 2.839519 3.062934 0.000000 6 H 1.090491 2.149589 3.463804 4.130637 2.187180 7 H 2.137929 1.093149 2.196003 3.206408 3.472956 8 H 3.170386 2.191802 1.097764 2.142816 3.522363 9 O 2.439282 3.336951 3.532696 3.289734 1.208939 10 O 2.320153 3.036649 3.157501 3.617189 1.374246 11 C 3.686141 4.356563 4.151600 4.294359 2.416389 12 H 4.313111 4.941687 4.775973 5.116383 3.247559 13 H 4.063646 4.467268 3.901998 3.820759 2.818131 14 H 4.035079 4.917913 4.858843 4.833855 2.618662 15 H 3.079809 2.689044 2.123611 1.093766 3.041682 16 C 4.422234 3.816156 2.462979 1.478868 4.077852 17 O 5.180648 4.834736 3.646516 2.453932 4.535325 18 O 5.184469 4.425216 2.955638 2.411759 4.919999 19 C 4.976248 4.923143 4.081396 2.820820 4.203097 20 H 5.070360 4.921766 4.210289 2.906929 4.555654 21 H 4.211683 4.406093 3.774544 2.713756 3.257213 22 H 5.965712 5.988700 5.120576 3.876867 5.049622 6 7 8 9 10 6 H 0.000000 7 H 2.545108 0.000000 8 H 4.143560 2.687568 0.000000 9 O 2.990777 4.340856 4.339719 0.000000 10 O 2.970618 4.022653 3.425062 2.266852 0.000000 11 C 4.322884 5.389692 4.319620 2.708265 1.453726 12 H 4.852821 5.893563 4.732097 3.722336 2.003043 13 H 4.884989 5.526117 4.012998 2.951795 2.076488 14 H 4.517603 5.962180 5.199977 2.499566 2.106459 15 H 3.983640 3.405579 3.115704 2.962476 3.951505 16 C 5.493448 4.556604 2.739081 4.142993 4.330318 17 O 6.205163 5.658750 4.051785 4.229851 4.878635 18 O 6.268373 5.051419 2.769385 5.150186 4.902482 19 C 5.873157 5.795050 4.771039 3.550383 4.844252 20 H 5.895643 5.656092 5.024070 3.907259 5.411838 21 H 5.059895 5.373088 4.522233 2.505408 3.930641 22 H 6.836742 6.883502 5.734396 4.277031 5.590755 11 12 13 14 15 11 C 0.000000 12 H 1.095778 0.000000 13 H 1.094675 1.813162 0.000000 14 H 1.094881 1.815640 1.805772 0.000000 15 H 4.637535 5.578884 4.266590 4.951534 0.000000 16 C 4.588413 5.356504 3.798371 5.176199 2.199319 17 O 4.819236 5.690732 3.931942 5.177189 2.669837 18 O 5.094544 5.677469 4.235164 5.835573 3.307287 19 C 4.778684 5.794751 4.073618 4.841030 2.477677 20 H 5.572686 6.612731 4.969946 5.616073 2.259599 21 H 3.857998 4.919031 3.302571 3.826515 2.344097 22 H 5.274241 6.261768 4.504099 5.220331 3.574581 16 17 18 19 20 16 C 0.000000 17 O 1.383853 0.000000 18 O 1.208970 2.184634 0.000000 19 C 2.462746 1.447425 3.520833 0.000000 20 H 2.836929 2.089005 3.936488 1.093167 0.000000 21 H 2.747356 2.107944 3.855501 1.097572 1.817869 22 H 3.284014 1.990513 4.167262 1.098734 1.802890 21 22 21 H 0.000000 22 H 1.806270 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2206586 0.6504608 0.5649427 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0788136754 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000265 -0.000425 0.000151 Rot= 1.000000 -0.000017 -0.000045 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213439743412 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.65D-05 Max=9.26D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.44D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.54D-08 NDo= 69 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 0.000123251 0.000130180 0.000266675 2 6 0.000019890 0.000037276 0.000275763 3 6 -0.000147669 0.000030002 0.000067825 4 6 0.000073588 -0.000235821 0.000031223 5 6 0.000169417 0.000051214 -0.000031102 6 1 0.000016429 0.000023390 0.000037665 7 1 0.000005780 0.000005009 0.000034890 8 1 -0.000046107 0.000028698 -0.000012940 9 8 0.000241141 0.000241341 -0.000289160 10 8 0.000331813 -0.000322845 -0.000152558 11 6 0.000409446 -0.000434657 -0.000481660 12 1 0.000039183 -0.000050865 -0.000048260 13 1 0.000039837 -0.000052666 -0.000035154 14 1 0.000033227 -0.000012977 -0.000058160 15 1 0.000040331 -0.000053417 0.000025415 16 6 -0.000277179 0.000187121 -0.000045314 17 8 -0.000289221 0.000088137 0.000265976 18 8 -0.000842725 0.000868007 -0.000532248 19 6 0.000035875 -0.000401223 0.000521434 20 1 0.000017333 -0.000066475 0.000027593 21 1 0.000001177 -0.000031771 0.000066090 22 1 0.000005181 -0.000027658 0.000066006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868007 RMS 0.000240909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.009179440 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 16.18859 # OF POINTS ALONG THE PATH = 139 # 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 1.937528 1.113669 -1.175395 2 6 0 1.126988 2.062839 -0.695222 3 6 0 0.030956 1.712849 0.227318 4 6 0 -0.984742 0.940372 -0.174669 5 6 0 1.738183 -0.313154 -0.802247 6 1 0 2.774352 1.303753 -1.848377 7 1 0 1.237744 3.120647 -0.948143 8 1 0 0.140481 2.063476 1.261828 9 8 0 1.185308 -1.193722 -1.419101 10 8 0 2.272225 -0.509327 0.448672 11 6 0 2.074816 -1.812160 1.062677 12 1 0 2.818312 -1.813397 1.867626 13 1 0 1.053488 -1.856792 1.454050 14 1 0 2.254924 -2.612812 0.337900 15 1 0 -1.105044 0.658716 -1.224697 16 6 0 -1.962084 0.376092 0.781106 17 8 0 -2.604060 -0.800063 0.435407 18 8 0 -2.245678 0.802284 1.876363 19 6 0 -2.306285 -1.469447 -0.812870 20 1 0 -2.701722 -0.887217 -1.649353 21 1 0 -1.229889 -1.658900 -0.912892 22 1 0 -2.857435 -2.413514 -0.702446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337335 0.000000 3 C 2.441646 1.474740 0.000000 4 C 3.093726 2.447511 1.337892 0.000000 5 C 1.488221 2.455678 2.842414 3.062597 0.000000 6 H 1.090556 2.149369 3.464403 4.130875 2.186875 7 H 2.137593 1.093250 2.195436 3.208006 3.473142 8 H 3.173573 2.191630 1.097791 2.142664 3.530074 9 O 2.439115 3.336554 3.534315 3.288174 1.208959 10 O 2.320287 3.039095 3.163914 3.619117 1.374220 11 C 3.686230 4.359381 4.159433 4.297482 2.416253 12 H 4.313174 4.945095 4.784807 5.120295 3.247403 13 H 4.064375 4.470825 3.910598 3.825079 2.818244 14 H 4.034534 4.919481 4.865143 4.835626 2.618279 15 H 3.076793 2.689585 2.123685 1.093783 3.034293 16 C 4.424803 3.816677 2.462887 1.478890 4.083386 17 O 5.184889 4.836864 3.647100 2.454282 4.541359 18 O 5.187426 4.424581 2.954918 2.411588 4.928519 19 C 4.981351 4.927296 4.083099 2.821525 4.206524 20 H 5.074527 4.926684 4.213048 2.909089 4.556303 21 H 4.217650 4.410622 3.776043 2.713169 3.260786 22 H 5.971295 5.992780 5.121927 3.877380 5.053828 6 7 8 9 10 6 H 0.000000 7 H 2.544149 0.000000 8 H 4.145821 2.684319 0.000000 9 O 2.991107 4.340315 4.346077 0.000000 10 O 2.969145 4.024669 3.438731 2.266795 0.000000 11 C 4.321169 5.392279 4.336112 2.707935 1.453735 12 H 4.850488 5.896740 4.750569 3.721999 2.003057 13 H 4.884305 5.529862 4.029768 2.951616 2.076479 14 H 4.515429 5.963315 5.214612 2.498990 2.106471 15 H 3.981803 3.409727 3.115684 2.952123 3.945938 16 C 5.496231 4.556510 2.738455 4.148650 4.338646 17 O 6.210397 5.660887 4.051584 4.237155 4.884962 18 O 6.271033 5.048451 2.768033 5.159049 4.916306 19 C 5.880117 5.800638 4.772062 3.554540 4.845210 20 H 5.901470 5.663397 5.025901 3.905888 5.411530 21 H 5.068174 5.379082 4.523649 2.511138 3.929398 22 H 6.844578 6.888962 5.734920 4.283136 5.591458 11 12 13 14 15 11 C 0.000000 12 H 1.095779 0.000000 13 H 1.094658 1.813155 0.000000 14 H 1.094890 1.815636 1.805770 0.000000 15 H 4.631287 5.573735 4.261775 4.943075 0.000000 16 C 4.600466 5.369038 3.812125 5.187787 2.199463 17 O 4.828011 5.699141 3.941061 5.187031 2.670400 18 O 5.115083 5.699636 4.258348 5.855354 3.307299 19 C 4.777988 5.793518 4.071490 4.841093 2.478238 20 H 5.570094 6.610425 4.967171 5.612058 2.262659 21 H 3.853237 4.913560 3.294751 3.823395 2.341828 22 H 5.272986 6.259353 4.500637 5.220943 3.575223 16 17 18 19 20 16 C 0.000000 17 O 1.383828 0.000000 18 O 1.208989 2.184561 0.000000 19 C 2.462772 1.447391 3.520854 0.000000 20 H 2.837278 2.088865 3.936123 1.093191 0.000000 21 H 2.747168 2.108046 3.856060 1.097509 1.817736 22 H 3.283973 1.990510 4.167236 1.098736 1.802903 21 22 21 H 0.000000 22 H 1.806277 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2210658 0.6495010 0.5631078 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9538770079 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000270 -0.000424 0.000151 Rot= 1.000000 -0.000017 -0.000045 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213536492086 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.64D-05 Max=9.29D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=6.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.44D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.53D-08 NDo= 69 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 0.000117853 0.000124464 0.000262161 2 6 0.000018501 0.000035941 0.000269449 3 6 -0.000145205 0.000030892 0.000065981 4 6 0.000070057 -0.000226586 0.000032518 5 6 0.000161229 0.000048950 -0.000026622 6 1 0.000015800 0.000022382 0.000036993 7 1 0.000005694 0.000004766 0.000034001 8 1 -0.000045023 0.000027828 -0.000013161 9 8 0.000219011 0.000237251 -0.000270739 10 8 0.000330655 -0.000318051 -0.000151435 11 6 0.000407608 -0.000424754 -0.000472332 12 1 0.000038954 -0.000049433 -0.000047418 13 1 0.000039721 -0.000051690 -0.000034579 14 1 0.000033163 -0.000012483 -0.000056750 15 1 0.000039036 -0.000051446 0.000025587 16 6 -0.000270723 0.000183354 -0.000045918 17 8 -0.000279461 0.000086739 0.000255459 18 8 -0.000820747 0.000842214 -0.000529318 19 6 0.000039523 -0.000388408 0.000509595 20 1 0.000017722 -0.000064790 0.000027356 21 1 0.000001332 -0.000030614 0.000064885 22 1 0.000005301 -0.000026526 0.000064288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842214 RMS 0.000234955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.009384897 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 16.36456 # OF POINTS ALONG THE PATH = 140 # 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 1.939195 1.115462 -1.171638 2 6 0 1.127255 2.063356 -0.691403 3 6 0 0.028944 1.713345 0.228251 4 6 0 -0.983726 0.937150 -0.174264 5 6 0 1.740455 -0.312422 -0.802616 6 1 0 2.777420 1.307669 -1.842374 7 1 0 1.238767 3.121638 -0.942439 8 1 0 0.133197 2.068995 1.261619 9 8 0 1.187533 -1.191226 -1.421981 10 8 0 2.275839 -0.512689 0.447050 11 6 0 2.080692 -1.818259 1.055964 12 1 0 2.825211 -1.821948 1.859960 13 1 0 1.059925 -1.865670 1.448425 14 1 0 2.260813 -2.615728 0.327678 15 1 0 -1.098638 0.649356 -1.223250 16 6 0 -1.965840 0.378515 0.779969 17 8 0 -2.607104 -0.799147 0.438201 18 8 0 -2.254623 0.811514 1.871215 19 6 0 -2.305651 -1.475073 -0.805623 20 1 0 -2.699213 -0.897416 -1.646181 21 1 0 -1.228980 -1.664466 -0.902050 22 1 0 -2.856673 -2.418795 -0.691655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337301 0.000000 3 C 2.442582 1.474638 0.000000 4 C 3.093544 2.447860 1.337908 0.000000 5 C 1.488129 2.456157 2.845292 3.062258 0.000000 6 H 1.090620 2.149149 3.464993 4.131113 2.186570 7 H 2.137258 1.093350 2.194875 3.209604 3.473328 8 H 3.176727 2.191456 1.097819 2.142510 3.537724 9 O 2.438950 3.336118 3.535834 3.286510 1.208979 10 O 2.320421 3.041599 3.170431 3.621164 1.374194 11 C 3.686320 4.362255 4.167374 4.300744 2.416118 12 H 4.313234 4.948545 4.793734 5.124324 3.247257 13 H 4.065094 4.474443 3.919323 3.829546 2.818312 14 H 4.034002 4.921109 4.871550 4.837554 2.617930 15 H 3.073816 2.690141 2.123763 1.093801 3.026945 16 C 4.427320 3.817180 2.462789 1.478912 4.088838 17 O 5.189040 4.838943 3.647663 2.454627 4.547285 18 O 5.190322 4.423937 2.954202 2.411420 4.936927 19 C 4.986337 4.931366 4.084757 2.822219 4.209839 20 H 5.078552 4.931494 4.215733 2.911197 4.556805 21 H 4.223507 4.415074 3.777507 2.712606 3.264270 22 H 5.976764 5.996780 5.123241 3.877885 5.057935 6 7 8 9 10 6 H 0.000000 7 H 2.543191 0.000000 8 H 4.148049 2.681085 0.000000 9 O 2.991478 4.339744 4.352283 0.000000 10 O 2.967616 4.026727 3.452466 2.266738 0.000000 11 C 4.319400 5.394908 4.352674 2.707603 1.453745 12 H 4.848099 5.899940 4.769108 3.721684 2.003069 13 H 4.883566 5.533665 4.046641 2.951336 2.076477 14 H 4.513208 5.964490 5.229305 2.498488 2.106478 15 H 3.980014 3.413868 3.115665 2.941736 3.940475 16 C 5.498957 4.556416 2.737821 4.154086 4.347059 17 O 6.215528 5.662989 4.051358 4.244205 4.891346 18 O 6.273625 5.045503 2.766686 5.167644 4.930197 19 C 5.886944 5.806150 4.773038 3.558483 4.846176 20 H 5.907148 5.670602 5.027668 3.904278 5.411171 21 H 5.076321 5.384998 4.525011 2.516708 3.928157 22 H 6.852276 6.894340 5.735404 4.289045 5.592188 11 12 13 14 15 11 C 0.000000 12 H 1.095779 0.000000 13 H 1.094641 1.813149 0.000000 14 H 1.094898 1.815632 1.805767 0.000000 15 H 4.625157 5.568673 4.257063 4.934781 0.000000 16 C 4.612636 5.381691 3.826023 5.199487 2.199609 17 O 4.836905 5.707677 3.950332 5.197000 2.670964 18 O 5.135688 5.721885 4.281622 5.875173 3.307311 19 C 4.777372 5.792357 4.069447 4.841287 2.478809 20 H 5.567497 6.608105 4.964395 5.608081 2.265660 21 H 3.848558 4.908153 3.286989 3.820444 2.339643 22 H 5.271848 6.257058 4.497291 5.221732 3.575868 16 17 18 19 20 16 C 0.000000 17 O 1.383804 0.000000 18 O 1.209008 2.184490 0.000000 19 C 2.462796 1.447359 3.520872 0.000000 20 H 2.837612 2.088729 3.935756 1.093214 0.000000 21 H 2.746984 2.108145 3.856606 1.097446 1.817603 22 H 3.283932 1.990508 4.167212 1.098738 1.802917 21 22 21 H 0.000000 22 H 1.806284 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2214843 0.6485504 0.5612865 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8302089291 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000276 -0.000422 0.000152 Rot= 1.000000 -0.000017 -0.000045 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213630892002 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.63D-05 Max=9.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=6.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.44D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.53D-08 NDo= 69 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 0.000112748 0.000118920 0.000257642 2 6 0.000017178 0.000034553 0.000263202 3 6 -0.000142641 0.000031470 0.000064171 4 6 0.000066371 -0.000217413 0.000033598 5 6 0.000153402 0.000046733 -0.000022300 6 1 0.000015200 0.000021406 0.000036328 7 1 0.000005597 0.000004525 0.000033129 8 1 -0.000043908 0.000026920 -0.000013321 9 8 0.000197385 0.000233232 -0.000252626 10 8 0.000329879 -0.000313262 -0.000150518 11 6 0.000405464 -0.000414815 -0.000463005 12 1 0.000038698 -0.000048029 -0.000046575 13 1 0.000039570 -0.000050665 -0.000033995 14 1 0.000033041 -0.000012009 -0.000055346 15 1 0.000037706 -0.000049473 0.000025672 16 6 -0.000264482 0.000179641 -0.000046480 17 8 -0.000270034 0.000085339 0.000245140 18 8 -0.000799161 0.000816763 -0.000525975 19 6 0.000043006 -0.000375814 0.000497867 20 1 0.000018069 -0.000063140 0.000027120 21 1 0.000001477 -0.000029449 0.000063674 22 1 0.000005437 -0.000025432 0.000062600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816763 RMS 0.000229122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.009584068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 16.54054 # OF POINTS ALONG THE PATH = 141 # 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 1.940829 1.117220 -1.167854 2 6 0 1.127511 2.063865 -0.687581 3 6 0 0.026919 1.713858 0.229181 4 6 0 -0.982740 0.933983 -0.173835 5 6 0 1.742668 -0.311705 -0.802934 6 1 0 2.780457 1.311513 -1.836334 7 1 0 1.239799 3.122610 -0.936745 8 1 0 0.125915 2.074492 1.261368 9 8 0 1.189576 -1.188710 -1.424732 10 8 0 2.279538 -0.516081 0.445399 11 6 0 2.086682 -1.824364 1.049222 12 1 0 2.832235 -1.830472 1.852246 13 1 0 1.066485 -1.874588 1.442768 14 1 0 2.266826 -2.618634 0.317442 15 1 0 -1.092290 0.640099 -1.221725 16 6 0 -1.969597 0.380943 0.778799 17 8 0 -2.610122 -0.798222 0.440952 18 8 0 -2.263558 0.820697 1.865974 19 6 0 -2.304952 -1.480656 -0.798367 20 1 0 -2.696584 -0.907586 -1.642987 21 1 0 -1.228010 -1.669972 -0.891149 22 1 0 -2.855861 -2.424015 -0.680886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337268 0.000000 3 C 2.443508 1.474537 0.000000 4 C 3.093365 2.448210 1.337924 0.000000 5 C 1.488038 2.456635 2.848151 3.061920 0.000000 6 H 1.090684 2.148930 3.465574 4.131355 2.186266 7 H 2.136924 1.093449 2.194320 3.211200 3.473514 8 H 3.179843 2.191281 1.097847 2.142355 3.545303 9 O 2.438787 3.335640 3.537245 3.284742 1.209001 10 O 2.320555 3.044163 3.177053 3.623340 1.374167 11 C 3.686409 4.365183 4.175417 4.304149 2.415982 12 H 4.313293 4.952036 4.802751 5.128474 3.247121 13 H 4.065800 4.478116 3.928159 3.834162 2.818334 14 H 4.033483 4.922795 4.878059 4.839641 2.617615 15 H 3.070888 2.690713 2.123844 1.093820 3.019653 16 C 4.429785 3.817666 2.462686 1.478935 4.094210 17 O 5.193104 4.840974 3.648203 2.454968 4.553102 18 O 5.193159 4.423286 2.953492 2.411254 4.945225 19 C 4.991206 4.935353 4.086368 2.822901 4.213039 20 H 5.082439 4.936196 4.218347 2.913253 4.557162 21 H 4.229249 4.419442 3.778928 2.712062 3.267660 22 H 5.982117 6.000698 5.124514 3.878380 5.061939 6 7 8 9 10 6 H 0.000000 7 H 2.542234 0.000000 8 H 4.150240 2.677871 0.000000 9 O 2.991895 4.339140 4.358325 0.000000 10 O 2.966029 4.028827 3.466261 2.266680 0.000000 11 C 4.317579 5.397576 4.369290 2.707268 1.453754 12 H 4.845656 5.903164 4.787697 3.721394 2.003077 13 H 4.882770 5.537518 4.063595 2.950955 2.076483 14 H 4.510946 5.965706 5.244037 2.498064 2.106482 15 H 3.978280 3.417998 3.115647 2.931325 3.935133 16 C 5.501627 4.556320 2.737179 4.159296 4.355566 17 O 6.220559 5.665056 4.051106 4.250996 4.897795 18 O 6.276151 5.042573 2.765344 5.175963 4.944160 19 C 5.893638 5.811581 4.773961 3.562203 4.847154 20 H 5.912679 5.677708 5.029370 3.902423 5.410769 21 H 5.084333 5.390826 4.526307 2.522112 3.926922 22 H 6.859834 6.899634 5.735844 4.294747 5.592947 11 12 13 14 15 11 C 0.000000 12 H 1.095780 0.000000 13 H 1.094624 1.813143 0.000000 14 H 1.094905 1.815629 1.805763 0.000000 15 H 4.619160 5.563714 4.252467 4.926666 0.000000 16 C 4.624923 5.394464 3.840062 5.211295 2.199756 17 O 4.845918 5.716339 3.959752 5.207089 2.671530 18 O 5.156357 5.744213 4.304979 5.895025 3.307320 19 C 4.776836 5.791270 4.067487 4.841609 2.479392 20 H 5.564899 6.605771 4.961619 5.604142 2.268601 21 H 3.843963 4.902812 3.279290 3.817660 2.337548 22 H 5.270824 6.254877 4.494060 5.222687 3.576519 16 17 18 19 20 16 C 0.000000 17 O 1.383779 0.000000 18 O 1.209026 2.184421 0.000000 19 C 2.462817 1.447327 3.520888 0.000000 20 H 2.837933 2.088596 3.935388 1.093237 0.000000 21 H 2.746804 2.108240 3.857139 1.097384 1.817471 22 H 3.283890 1.990505 4.167190 1.098739 1.802932 21 22 21 H 0.000000 22 H 1.806292 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219153 0.6476084 0.5594788 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7078134764 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000281 -0.000421 0.000152 Rot= 1.000000 -0.000017 -0.000046 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213722983888 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.62D-05 Max=9.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=6.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.44D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.53D-08 NDo= 69 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 0.000107904 0.000113532 0.000253117 2 6 0.000015918 0.000033120 0.000257022 3 6 -0.000139986 0.000031775 0.000062408 4 6 0.000062546 -0.000208295 0.000034470 5 6 0.000145903 0.000044553 -0.000018129 6 1 0.000014624 0.000020463 0.000035667 7 1 0.000005491 0.000004286 0.000032274 8 1 -0.000042764 0.000025980 -0.000013421 9 8 0.000176257 0.000229260 -0.000234805 10 8 0.000329416 -0.000308480 -0.000149793 11 6 0.000403063 -0.000404870 -0.000453696 12 1 0.000038423 -0.000046653 -0.000045734 13 1 0.000039389 -0.000049598 -0.000033397 14 1 0.000032863 -0.000011555 -0.000053951 15 1 0.000036346 -0.000047499 0.000025672 16 6 -0.000258441 0.000175987 -0.000047002 17 8 -0.000260904 0.000083936 0.000235015 18 8 -0.000777984 0.000791670 -0.000522239 19 6 0.000046353 -0.000363435 0.000486239 20 1 0.000018377 -0.000061524 0.000026884 21 1 0.000001614 -0.000028278 0.000062458 22 1 0.000005592 -0.000024374 0.000060942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791670 RMS 0.000223410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.009776672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 16.71651 # OF POINTS ALONG THE PATH = 142 # 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 1.942433 1.118941 -1.164043 2 6 0 1.127756 2.064365 -0.683755 3 6 0 0.024883 1.714387 0.230108 4 6 0 -0.981787 0.930874 -0.173383 5 6 0 1.744825 -0.311001 -0.803202 6 1 0 2.783467 1.315288 -1.830257 7 1 0 1.240839 3.123562 -0.931061 8 1 0 0.118641 2.079956 1.261077 9 8 0 1.191434 -1.186175 -1.427352 10 8 0 2.283327 -0.519504 0.443715 11 6 0 2.092785 -1.830473 1.042451 12 1 0 2.839382 -1.838967 1.844485 13 1 0 1.073170 -1.883536 1.437081 14 1 0 2.272955 -2.621531 0.307197 15 1 0 -1.086009 0.630958 -1.220127 16 6 0 -1.973356 0.383376 0.777594 17 8 0 -2.613114 -0.797289 0.443658 18 8 0 -2.272481 0.829831 1.860642 19 6 0 -2.304185 -1.486196 -0.791104 20 1 0 -2.693838 -0.917729 -1.639770 21 1 0 -1.226976 -1.675412 -0.880193 22 1 0 -2.854995 -2.429174 -0.670141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337236 0.000000 3 C 2.444424 1.474435 0.000000 4 C 3.093192 2.448561 1.337939 0.000000 5 C 1.487948 2.457113 2.850986 3.061591 0.000000 6 H 1.090748 2.148711 3.466146 4.131603 2.185963 7 H 2.136591 1.093548 2.193772 3.212790 3.473698 8 H 3.182919 2.191103 1.097875 2.142197 3.552801 9 O 2.438625 3.335116 3.538541 3.282868 1.209022 10 O 2.320689 3.046787 3.183782 3.625655 1.374139 11 C 3.686498 4.368161 4.183558 4.307701 2.415845 12 H 4.313349 4.955569 4.811855 5.132753 3.246995 13 H 4.066489 4.481835 3.937098 3.838926 2.818307 14 H 4.032979 4.924539 4.884665 4.841889 2.617337 15 H 3.068017 2.691302 2.123930 1.093839 3.012430 16 C 4.432202 3.818136 2.462578 1.478960 4.099505 17 O 5.197080 4.842956 3.648718 2.455303 4.558811 18 O 5.195940 4.422628 2.952788 2.411091 4.953413 19 C 4.995957 4.939253 4.087929 2.823569 4.216125 20 H 5.086191 4.940792 4.220890 2.915260 4.557377 21 H 4.234871 4.423718 3.780298 2.711536 3.270955 22 H 5.987351 6.004530 5.125742 3.878865 5.065837 6 7 8 9 10 6 H 0.000000 7 H 2.541282 0.000000 8 H 4.152392 2.674680 0.000000 9 O 2.992360 4.338500 4.364189 0.000000 10 O 2.964380 4.030970 3.480106 2.266621 0.000000 11 C 4.315704 5.400281 4.385943 2.706932 1.453764 12 H 4.843158 5.906411 4.806325 3.721127 2.003082 13 H 4.881914 5.541412 4.080609 2.950470 2.076497 14 H 4.508644 5.966962 5.258796 2.497717 2.106481 15 H 3.976607 3.422113 3.115630 2.920901 3.929931 16 C 5.504245 4.556223 2.736529 4.164273 4.364174 17 O 6.225492 5.667087 4.050826 4.257521 4.904314 18 O 6.278615 5.039664 2.764010 5.184003 4.958202 19 C 5.900199 5.816928 4.774827 3.565694 4.848148 20 H 5.918066 5.684715 5.031010 3.900323 5.410329 21 H 5.092206 5.396559 4.527528 2.527339 3.925695 22 H 6.867249 6.904839 5.736232 4.300232 5.593734 11 12 13 14 15 11 C 0.000000 12 H 1.095781 0.000000 13 H 1.094607 1.813138 0.000000 14 H 1.094912 1.815627 1.805757 0.000000 15 H 4.613311 5.558873 4.247998 4.918744 0.000000 16 C 4.637325 5.407358 3.854236 5.223208 2.199903 17 O 4.855050 5.725131 3.969321 5.217293 2.672100 18 O 5.177085 5.766619 4.328412 5.914903 3.307326 19 C 4.776380 5.790256 4.065614 4.842052 2.479991 20 H 5.562299 6.603426 4.958845 5.600237 2.271485 21 H 3.839456 4.897539 3.271658 3.815043 2.335545 22 H 5.269909 6.252809 4.490945 5.223798 3.577178 16 17 18 19 20 16 C 0.000000 17 O 1.383753 0.000000 18 O 1.209045 2.184352 0.000000 19 C 2.462836 1.447296 3.520901 0.000000 20 H 2.838242 2.088467 3.935022 1.093260 0.000000 21 H 2.746625 2.108331 3.857655 1.097324 1.817340 22 H 3.283848 1.990503 4.167169 1.098740 1.802947 21 22 21 H 0.000000 22 H 1.806301 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2223605 0.6466744 0.5576849 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5866980781 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000286 -0.000419 0.000152 Rot= 1.000000 -0.000017 -0.000046 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213812809065 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.62D-05 Max=9.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.44D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.53D-08 NDo= 69 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 0.000103290 0.000108289 0.000248587 2 6 0.000014718 0.000031652 0.000250915 3 6 -0.000137244 0.000031844 0.000060700 4 6 0.000058596 -0.000199229 0.000035140 5 6 0.000138699 0.000042398 -0.000014097 6 1 0.000014070 0.000019548 0.000035011 7 1 0.000005377 0.000004050 0.000031434 8 1 -0.000041594 0.000025015 -0.000013460 9 8 0.000155619 0.000225313 -0.000217264 10 8 0.000329214 -0.000303698 -0.000149244 11 6 0.000400444 -0.000394946 -0.000444417 12 1 0.000038135 -0.000045306 -0.000044902 13 1 0.000039185 -0.000048498 -0.000032785 14 1 0.000032637 -0.000011120 -0.000052567 15 1 0.000034962 -0.000045529 0.000025586 16 6 -0.000252596 0.000172400 -0.000047488 17 8 -0.000252033 0.000082523 0.000225079 18 8 -0.000757228 0.000766951 -0.000518126 19 6 0.000049589 -0.000351261 0.000474706 20 1 0.000018650 -0.000059940 0.000026646 21 1 0.000001745 -0.000027102 0.000061234 22 1 0.000005765 -0.000023352 0.000059312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766951 RMS 0.000217821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.009961893 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 16.89249 # OF POINTS ALONG THE PATH = 143 # 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 1.944006 1.120626 -1.160207 2 6 0 1.127989 2.064853 -0.679928 3 6 0 0.022836 1.714926 0.231032 4 6 0 -0.980871 0.927827 -0.172912 5 6 0 1.746924 -0.310313 -0.803417 6 1 0 2.786448 1.318991 -1.824143 7 1 0 1.241883 3.124494 -0.925386 8 1 0 0.111383 2.085375 1.260751 9 8 0 1.193100 -1.183622 -1.429834 10 8 0 2.287212 -0.522959 0.441996 11 6 0 2.099003 -1.836584 1.035654 12 1 0 2.846656 -1.847434 1.836676 13 1 0 1.079979 -1.892508 1.431367 14 1 0 2.279196 -2.624419 0.296943 15 1 0 -1.079806 0.621944 -1.218462 16 6 0 -1.977119 0.385813 0.776355 17 8 0 -2.616079 -0.796348 0.446318 18 8 0 -2.281392 0.838914 1.855221 19 6 0 -2.303350 -1.491689 -0.783836 20 1 0 -2.690975 -0.927843 -1.636533 21 1 0 -1.225876 -1.680779 -0.869184 22 1 0 -2.854068 -2.434272 -0.659421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337204 0.000000 3 C 2.445329 1.474334 0.000000 4 C 3.093029 2.448915 1.337954 0.000000 5 C 1.487859 2.457588 2.853797 3.061273 0.000000 6 H 1.090811 2.148494 3.466708 4.131860 2.185663 7 H 2.136260 1.093646 2.193231 3.214374 3.473880 8 H 3.185951 2.190923 1.097904 2.142037 3.560211 9 O 2.438466 3.334544 3.539714 3.280887 1.209044 10 O 2.320822 3.049472 3.190617 3.628120 1.374111 11 C 3.686586 4.371189 4.191791 4.311406 2.415707 12 H 4.313405 4.959143 4.821044 5.137167 3.246882 13 H 4.067158 4.485596 3.946129 3.843839 2.818229 14 H 4.032492 4.926339 4.891362 4.844301 2.617096 15 H 3.065211 2.691907 2.124020 1.093859 3.005290 16 C 4.434573 3.818590 2.462465 1.478985 4.104724 17 O 5.200970 4.844889 3.649208 2.455633 4.564413 18 O 5.198669 4.421966 2.952093 2.410930 4.961493 19 C 5.000588 4.943064 4.089435 2.824224 4.219094 20 H 5.089810 4.945282 4.223363 2.917217 4.557453 21 H 4.240368 4.427896 3.781610 2.711024 3.274148 22 H 5.992462 6.008271 5.126922 3.879339 5.069622 6 7 8 9 10 6 H 0.000000 7 H 2.540333 0.000000 8 H 4.154502 2.671514 0.000000 9 O 2.992876 4.337823 4.369862 0.000000 10 O 2.962668 4.033157 3.493995 2.266562 0.000000 11 C 4.313776 5.403020 4.402620 2.706593 1.453775 12 H 4.840606 5.909683 4.824976 3.720884 2.003084 13 H 4.880995 5.545341 4.097663 2.949879 2.076519 14 H 4.506305 5.968258 5.273566 2.497450 2.106475 15 H 3.975003 3.426206 3.115615 2.910472 3.924887 16 C 5.506812 4.556124 2.735871 4.169014 4.372891 17 O 6.230326 5.669078 4.050516 4.263774 4.910909 18 O 6.281019 5.036777 2.762686 5.191756 4.972328 19 C 5.906624 5.822187 4.775632 3.568947 4.849161 20 H 5.923312 5.691620 5.032588 3.897972 5.409858 21 H 5.099933 5.402189 4.528665 2.532378 3.924478 22 H 6.874517 6.909952 5.736565 4.305488 5.594550 11 12 13 14 15 11 C 0.000000 12 H 1.095783 0.000000 13 H 1.094590 1.813134 0.000000 14 H 1.094918 1.815625 1.805750 0.000000 15 H 4.607627 5.554170 4.243670 4.911030 0.000000 16 C 4.649844 5.420376 3.868543 5.235221 2.200051 17 O 4.864299 5.734052 3.979037 5.227607 2.672673 18 O 5.197869 5.789101 4.351911 5.934801 3.307328 19 C 4.776003 5.789318 4.063828 4.842611 2.480606 20 H 5.559702 6.601075 4.956075 5.596365 2.274311 21 H 3.835036 4.892338 3.264098 3.812589 2.333638 22 H 5.269100 6.250850 4.487942 5.225053 3.577847 16 17 18 19 20 16 C 0.000000 17 O 1.383727 0.000000 18 O 1.209064 2.184286 0.000000 19 C 2.462852 1.447266 3.520912 0.000000 20 H 2.838540 2.088341 3.934658 1.093283 0.000000 21 H 2.746447 2.108419 3.858154 1.097264 1.817210 22 H 3.283805 1.990501 4.167149 1.098741 1.802963 21 22 21 H 0.000000 22 H 1.806311 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2228209 0.6457480 0.5559046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4668740325 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000292 -0.000418 0.000153 Rot= 1.000000 -0.000017 -0.000046 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213900409678 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.61D-05 Max=9.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.44D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.53D-08 NDo= 69 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 0.000098883 0.000103181 0.000244055 2 6 0.000013574 0.000030155 0.000244879 3 6 -0.000134424 0.000031709 0.000059054 4 6 0.000054536 -0.000190211 0.000035613 5 6 0.000131762 0.000040261 -0.000010197 6 1 0.000013535 0.000018659 0.000034356 7 1 0.000005257 0.000003817 0.000030610 8 1 -0.000040402 0.000024033 -0.000013438 9 8 0.000135466 0.000221375 -0.000199991 10 8 0.000329219 -0.000298920 -0.000148861 11 6 0.000397648 -0.000385070 -0.000435183 12 1 0.000037837 -0.000043989 -0.000044079 13 1 0.000038961 -0.000047372 -0.000032157 14 1 0.000032367 -0.000010706 -0.000051198 15 1 0.000033557 -0.000043566 0.000025416 16 6 -0.000246938 0.000168884 -0.000047942 17 8 -0.000243388 0.000081098 0.000215331 18 8 -0.000736909 0.000742621 -0.000513651 19 6 0.000052739 -0.000339289 0.000463262 20 1 0.000018888 -0.000058385 0.000026407 21 1 0.000001873 -0.000025921 0.000060004 22 1 0.000005958 -0.000022364 0.000057711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742621 RMS 0.000212355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 37 Maximum DWI gradient std dev = 0.010138762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 17.06846 # OF POINTS ALONG THE PATH = 144 # 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 1.945550 1.122273 -1.156345 2 6 0 1.128212 2.065329 -0.676098 3 6 0 0.020779 1.715474 0.231954 4 6 0 -0.979995 0.924847 -0.172423 5 6 0 1.748966 -0.309640 -0.803579 6 1 0 2.789403 1.322622 -1.817994 7 1 0 1.242932 3.125405 -0.919720 8 1 0 0.104149 2.090740 1.260391 9 8 0 1.194569 -1.181049 -1.432174 10 8 0 2.291198 -0.526445 0.440240 11 6 0 2.105334 -1.842693 1.028830 12 1 0 2.854057 -1.855871 1.828820 13 1 0 1.086912 -1.901493 1.425631 14 1 0 2.285541 -2.627298 0.286685 15 1 0 -1.073691 0.613071 -1.216736 16 6 0 -1.980885 0.388256 0.775081 17 8 0 -2.619019 -0.795399 0.448932 18 8 0 -2.290293 0.847943 1.849713 19 6 0 -2.302444 -1.497135 -0.776565 20 1 0 -2.687999 -0.937928 -1.633274 21 1 0 -1.224709 -1.686065 -0.858127 22 1 0 -2.853073 -2.439312 -0.648728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337174 0.000000 3 C 2.446223 1.474233 0.000000 4 C 3.092878 2.449270 1.337969 0.000000 5 C 1.487771 2.458061 2.856579 3.060971 0.000000 6 H 1.090874 2.148278 3.467261 4.132129 2.185366 7 H 2.135930 1.093743 2.192696 3.215947 3.474059 8 H 3.188934 2.190740 1.097933 2.141876 3.567523 9 O 2.438309 3.333921 3.540756 3.278796 1.209067 10 O 2.320954 3.052219 3.197560 3.630745 1.374083 11 C 3.686672 4.374264 4.200112 4.315269 2.415569 12 H 4.313460 4.962758 4.830316 5.141723 3.246780 13 H 4.067803 4.489393 3.955244 3.848906 2.818100 14 H 4.032024 4.928196 4.898144 4.846879 2.616893 15 H 3.062475 2.692530 2.124114 1.093880 2.998248 16 C 4.436900 3.819029 2.462348 1.479012 4.109868 17 O 5.204774 4.846771 3.649670 2.455957 4.569906 18 O 5.201347 4.421303 2.951408 2.410773 4.969464 19 C 5.005097 4.946781 4.090885 2.824864 4.221943 20 H 5.093297 4.949667 4.225766 2.919126 4.557390 21 H 4.245732 4.431966 3.782854 2.710523 3.277234 22 H 5.997445 6.011919 5.128048 3.879801 5.073288 6 7 8 9 10 6 H 0.000000 7 H 2.539389 0.000000 8 H 4.156567 2.668378 0.000000 9 O 2.993446 4.337107 4.375332 0.000000 10 O 2.960891 4.035389 3.507919 2.266503 0.000000 11 C 4.311795 5.405792 4.419306 2.706253 1.453786 12 H 4.838000 5.912978 4.843640 3.720667 2.003082 13 H 4.880010 5.549298 4.114736 2.949183 2.076549 14 H 4.503933 5.969593 5.288333 2.497264 2.106465 15 H 3.973471 3.430274 3.115602 2.900050 3.920019 16 C 5.509331 4.556022 2.735205 4.173512 4.381723 17 O 6.235061 5.671029 4.050174 4.269747 4.917585 18 O 6.283367 5.033912 2.761376 5.199217 4.986544 19 C 5.912911 5.827354 4.776372 3.571952 4.850196 20 H 5.928418 5.698425 5.034106 3.895368 5.409361 21 H 5.107508 5.407706 4.529707 2.537218 3.923274 22 H 6.881633 6.914967 5.736835 4.310501 5.595394 11 12 13 14 15 11 C 0.000000 12 H 1.095784 0.000000 13 H 1.094574 1.813130 0.000000 14 H 1.094924 1.815624 1.805742 0.000000 15 H 4.602124 5.549621 4.239498 4.903540 0.000000 16 C 4.662479 5.433519 3.882981 5.247331 2.200200 17 O 4.873666 5.743104 3.988899 5.238023 2.673251 18 O 5.218708 5.811659 4.375472 5.954714 3.307324 19 C 4.775707 5.788456 4.062132 4.843282 2.481240 20 H 5.557108 6.598719 4.953314 5.592523 2.277080 21 H 3.830708 4.887213 3.256617 3.810297 2.331830 22 H 5.268392 6.248998 4.485053 5.226441 3.578530 16 17 18 19 20 16 C 0.000000 17 O 1.383700 0.000000 18 O 1.209082 2.184221 0.000000 19 C 2.462865 1.447237 3.520920 0.000000 20 H 2.838829 2.088218 3.934299 1.093305 0.000000 21 H 2.746266 2.108504 3.858635 1.097206 1.817080 22 H 3.283761 1.990500 4.167131 1.098741 1.802979 21 22 21 H 0.000000 22 H 1.806322 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2232980 0.6448286 0.5541382 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3483566649 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000297 -0.000416 0.000153 Rot= 1.000000 -0.000017 -0.000046 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.213985828971 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.60D-05 Max=9.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.45D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.52D-08 NDo= 69 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 0.000094654 0.000098194 0.000239518 2 6 0.000012486 0.000028638 0.000238922 3 6 -0.000131532 0.000031399 0.000057476 4 6 0.000050379 -0.000181237 0.000035895 5 6 0.000125065 0.000038133 -0.000006423 6 1 0.000013019 0.000017796 0.000033704 7 1 0.000005133 0.000003587 0.000029802 8 1 -0.000039189 0.000023039 -0.000013355 9 8 0.000115793 0.000217432 -0.000182973 10 8 0.000329389 -0.000294145 -0.000148632 11 6 0.000394707 -0.000375266 -0.000426007 12 1 0.000037534 -0.000042701 -0.000043270 13 1 0.000038723 -0.000046226 -0.000031514 14 1 0.000032056 -0.000010310 -0.000049846 15 1 0.000032136 -0.000041613 0.000025162 16 6 -0.000241462 0.000165442 -0.000048366 17 8 -0.000234941 0.000079656 0.000205769 18 8 -0.000717040 0.000718698 -0.000508835 19 6 0.000055824 -0.000327513 0.000451907 20 1 0.000019095 -0.000056858 0.000026165 21 1 0.000002000 -0.000024736 0.000058765 22 1 0.000006173 -0.000021409 0.000056137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718698 RMS 0.000207014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 37 Maximum DWI gradient std dev = 0.010306705 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 17.24443 # OF POINTS ALONG THE PATH = 145 # 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 1.947065 1.123883 -1.152459 2 6 0 1.128423 2.065792 -0.672267 3 6 0 0.018715 1.716028 0.232875 4 6 0 -0.979164 0.921938 -0.171918 5 6 0 1.750952 -0.308983 -0.803688 6 1 0 2.792331 1.326180 -1.811810 7 1 0 1.243984 3.126292 -0.914066 8 1 0 0.096947 2.096040 1.260004 9 8 0 1.195837 -1.178460 -1.434367 10 8 0 2.295291 -0.529963 0.438443 11 6 0 2.111779 -1.848801 1.021982 12 1 0 2.861588 -1.864279 1.820915 13 1 0 1.093973 -1.910484 1.419876 14 1 0 2.291985 -2.630170 0.276423 15 1 0 -1.067676 0.604351 -1.214954 16 6 0 -1.984657 0.390704 0.773772 17 8 0 -2.621931 -0.794442 0.451497 18 8 0 -2.299182 0.856915 1.844120 19 6 0 -2.301466 -1.502531 -0.769293 20 1 0 -2.684911 -0.947983 -1.629996 21 1 0 -1.223471 -1.691262 -0.847026 22 1 0 -2.852004 -2.444294 -0.638064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337144 0.000000 3 C 2.447105 1.474133 0.000000 4 C 3.092743 2.449627 1.337984 0.000000 5 C 1.487684 2.458530 2.859331 3.060691 0.000000 6 H 1.090937 2.148063 3.467804 4.132413 2.185072 7 H 2.135603 1.093838 2.192169 3.217507 3.474236 8 H 3.191866 2.190555 1.097963 2.141713 3.574729 9 O 2.438154 3.333243 3.541662 3.276595 1.209090 10 O 2.321085 3.055029 3.204611 3.633540 1.374055 11 C 3.686756 4.377386 4.208516 4.319296 2.415431 12 H 4.313515 4.966415 4.839669 5.146432 3.246690 13 H 4.068422 4.493220 3.964435 3.854130 2.817919 14 H 4.031574 4.930107 4.905007 4.849629 2.616729 15 H 3.059817 2.693170 2.124213 1.093901 2.991317 16 C 4.439185 3.819452 2.462225 1.479039 4.114938 17 O 5.208491 4.848602 3.650105 2.456275 4.575288 18 O 5.203977 4.420640 2.950734 2.410619 4.977327 19 C 5.009479 4.950402 4.092273 2.825488 4.224669 20 H 5.096653 4.953947 4.228101 2.920987 4.557190 21 H 4.250956 4.435921 3.784024 2.710031 3.280208 22 H 6.002296 6.015467 5.129117 3.880249 5.076828 6 7 8 9 10 6 H 0.000000 7 H 2.538450 0.000000 8 H 4.158585 2.665276 0.000000 9 O 2.994073 4.336349 4.380587 0.000000 10 O 2.959047 4.037665 3.521870 2.266443 0.000000 11 C 4.309760 5.408595 4.435986 2.705912 1.453797 12 H 4.835340 5.916296 4.862303 3.720475 2.003077 13 H 4.878956 5.553279 4.131810 2.948380 2.076587 14 H 4.501530 5.970966 5.303083 2.497160 2.106450 15 H 3.972018 3.434311 3.115590 2.889645 3.915346 16 C 5.511803 4.555915 2.734532 4.177763 4.390675 17 O 6.239698 5.672937 4.049798 4.275431 4.924347 18 O 6.285662 5.031072 2.760082 5.206380 5.000854 19 C 5.919055 5.832424 4.777043 3.574699 4.851256 20 H 5.933384 5.705128 5.035564 3.892505 5.408843 21 H 5.114922 5.413100 4.530644 2.541847 3.922082 22 H 6.888590 6.919879 5.737038 4.315258 5.596264 11 12 13 14 15 11 C 0.000000 12 H 1.095786 0.000000 13 H 1.094557 1.813127 0.000000 14 H 1.094929 1.815624 1.805732 0.000000 15 H 4.596822 5.545245 4.235499 4.896290 0.000000 16 C 4.675231 5.446792 3.897548 5.259535 2.200348 17 O 4.883148 5.752290 3.998906 5.248535 2.673835 18 O 5.239598 5.834293 4.399089 5.974634 3.307315 19 C 4.775490 5.787673 4.060528 4.844057 2.481895 20 H 5.554520 6.596365 4.950565 5.588710 2.279792 21 H 3.826474 4.882166 3.249223 3.808165 2.330125 22 H 5.267780 6.247249 4.482277 5.227950 3.579227 16 17 18 19 20 16 C 0.000000 17 O 1.383673 0.000000 18 O 1.209100 2.184158 0.000000 19 C 2.462875 1.447209 3.520925 0.000000 20 H 2.839109 2.088098 3.933946 1.093327 0.000000 21 H 2.746083 2.108587 3.859097 1.097149 1.816951 22 H 3.283715 1.990499 4.167113 1.098741 1.802997 21 22 21 H 0.000000 22 H 1.806334 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237929 0.6439160 0.5523857 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2311661983 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000303 -0.000414 0.000153 Rot= 1.000000 -0.000018 -0.000047 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214069111397 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.59D-05 Max=9.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.45D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.52D-08 NDo= 69 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 0.000090588 0.000093319 0.000234981 2 6 0.000011444 0.000027111 0.000233045 3 6 -0.000128574 0.000030943 0.000055971 4 6 0.000046146 -0.000172308 0.000035992 5 6 0.000118588 0.000036008 -0.000002770 6 1 0.000012518 0.000016955 0.000033054 7 1 0.000005006 0.000003361 0.000029010 8 1 -0.000037960 0.000022039 -0.000013211 9 8 0.000096591 0.000213476 -0.000166199 10 8 0.000329679 -0.000289381 -0.000148552 11 6 0.000391652 -0.000365550 -0.000416902 12 1 0.000037229 -0.000041444 -0.000042477 13 1 0.000038473 -0.000045067 -0.000030855 14 1 0.000031710 -0.000009934 -0.000048513 15 1 0.000030701 -0.000039671 0.000024825 16 6 -0.000236158 0.000162073 -0.000048760 17 8 -0.000226672 0.000078196 0.000196393 18 8 -0.000697637 0.000695196 -0.000503697 19 6 0.000058865 -0.000315929 0.000440638 20 1 0.000019273 -0.000055360 0.000025919 21 1 0.000002128 -0.000023547 0.000057519 22 1 0.000006410 -0.000020488 0.000054590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697637 RMS 0.000201802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 37 Maximum DWI gradient std dev = 0.010464663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 17.42041 # OF POINTS ALONG THE PATH = 146 # 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 1.948552 1.125453 -1.148550 2 6 0 1.128623 2.066241 -0.668435 3 6 0 0.016645 1.716585 0.233795 4 6 0 -0.978381 0.919104 -0.171401 5 6 0 1.752880 -0.308343 -0.803742 6 1 0 2.795233 1.329663 -1.805594 7 1 0 1.245038 3.127157 -0.908423 8 1 0 0.089785 2.101264 1.259594 9 8 0 1.196898 -1.175853 -1.436408 10 8 0 2.299494 -0.533513 0.436604 11 6 0 2.118339 -1.854903 1.015110 12 1 0 2.869252 -1.872657 1.812960 13 1 0 1.101161 -1.919475 1.414108 14 1 0 2.298524 -2.633035 0.266161 15 1 0 -1.061769 0.595798 -1.213124 16 6 0 -1.988436 0.393159 0.772427 17 8 0 -2.624815 -0.793478 0.454012 18 8 0 -2.308060 0.865827 1.838444 19 6 0 -2.300412 -1.507874 -0.762022 20 1 0 -2.681711 -0.958007 -1.626700 21 1 0 -1.222159 -1.696362 -0.835885 22 1 0 -2.850853 -2.449219 -0.627431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337114 0.000000 3 C 2.447975 1.474034 0.000000 4 C 3.092626 2.449986 1.337997 0.000000 5 C 1.487598 2.458994 2.862049 3.060435 0.000000 6 H 1.090998 2.147851 3.468338 4.132712 2.184782 7 H 2.135278 1.093933 2.191649 3.219051 3.474409 8 H 3.194742 2.190367 1.097993 2.141548 3.581821 9 O 2.438002 3.332509 3.542425 3.274282 1.209114 10 O 2.321215 3.057903 3.211771 3.636514 1.374027 11 C 3.686837 4.380551 4.217001 4.323494 2.415291 12 H 4.313570 4.970113 4.849102 5.151300 3.246613 13 H 4.069013 4.497073 3.973694 3.859516 2.817684 14 H 4.031144 4.932072 4.911946 4.852552 2.616604 15 H 3.057244 2.693827 2.124315 1.093923 2.984512 16 C 4.441428 3.819862 2.462099 1.479068 4.119934 17 O 5.212119 4.850379 3.650510 2.456588 4.580558 18 O 5.206561 4.419980 2.950074 2.410469 4.985083 19 C 5.013732 4.953921 4.093597 2.826096 4.227267 20 H 5.099879 4.958123 4.230367 2.922802 4.556853 21 H 4.256031 4.439751 3.785110 2.709543 3.283060 22 H 6.007006 6.018910 5.130124 3.880684 5.080235 6 7 8 9 10 6 H 0.000000 7 H 2.537519 0.000000 8 H 4.160551 2.662210 0.000000 9 O 2.994760 4.335548 4.385615 0.000000 10 O 2.957133 4.039985 3.535842 2.266383 0.000000 11 C 4.307670 5.411428 4.452646 2.705568 1.453808 12 H 4.832625 5.919639 4.880952 3.720308 2.003069 13 H 4.877833 5.557278 4.148867 2.947469 2.076633 14 H 4.499096 5.972378 5.317803 2.497138 2.106430 15 H 3.970648 3.438311 3.115579 2.879268 3.910887 16 C 5.514229 4.555805 2.733854 4.181759 4.399755 17 O 6.244235 5.674801 4.049388 4.280816 4.931198 18 O 6.287905 5.028259 2.758810 5.213237 5.015263 19 C 5.925053 5.837393 4.777640 3.577179 4.852342 20 H 5.938211 5.711728 5.036964 3.889380 5.408310 21 H 5.122167 5.418362 4.531466 2.546250 3.920904 22 H 6.895382 6.924683 5.737168 4.319744 5.597157 11 12 13 14 15 11 C 0.000000 12 H 1.095787 0.000000 13 H 1.094541 1.813124 0.000000 14 H 1.094934 1.815624 1.805721 0.000000 15 H 4.591737 5.541063 4.231691 4.889296 0.000000 16 C 4.688100 5.460198 3.912242 5.271829 2.200497 17 O 4.892747 5.761609 4.009059 5.259137 2.674423 18 O 5.260538 5.857004 4.422754 5.994558 3.307298 19 C 4.775352 5.786970 4.059021 4.844931 2.482572 20 H 5.551942 6.594015 4.947833 5.584924 2.282447 21 H 3.822335 4.877202 3.241923 3.806188 2.328525 22 H 5.267259 6.245600 4.479612 5.229567 3.579941 16 17 18 19 20 16 C 0.000000 17 O 1.383645 0.000000 18 O 1.209118 2.184097 0.000000 19 C 2.462882 1.447182 3.520928 0.000000 20 H 2.839382 2.087981 3.933600 1.093348 0.000000 21 H 2.745896 2.108667 3.859538 1.097093 1.816824 22 H 3.283668 1.990499 4.167096 1.098740 1.803015 21 22 21 H 0.000000 22 H 1.806347 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2243069 0.6430099 0.5506474 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1153281841 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000308 -0.000412 0.000153 Rot= 1.000000 -0.000018 -0.000047 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214150302877 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.58D-05 Max=9.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.45D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.52D-08 NDo= 69 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 0.000086658 0.000088559 0.000230449 2 6 0.000010466 0.000025570 0.000227252 3 6 -0.000125561 0.000030365 0.000054553 4 6 0.000041830 -0.000163422 0.000035909 5 6 0.000112304 0.000033873 0.000000776 6 1 0.000012031 0.000016137 0.000032401 7 1 0.000004875 0.000003138 0.000028230 8 1 -0.000036717 0.000021039 -0.000013007 9 8 0.000077857 0.000209496 -0.000149665 10 8 0.000330061 -0.000284622 -0.000148613 11 6 0.000388510 -0.000355951 -0.000407884 12 1 0.000036926 -0.000040218 -0.000041703 13 1 0.000038214 -0.000043898 -0.000030179 14 1 0.000031330 -0.000009576 -0.000047202 15 1 0.000029261 -0.000037750 0.000024409 16 6 -0.000231029 0.000158800 -0.000049139 17 8 -0.000218542 0.000076713 0.000187206 18 8 -0.000678708 0.000672129 -0.000498253 19 6 0.000061880 -0.000304542 0.000429455 20 1 0.000019424 -0.000053886 0.000025669 21 1 0.000002260 -0.000022356 0.000056263 22 1 0.000006670 -0.000019599 0.000053072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678708 RMS 0.000196719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 39 Maximum DWI gradient std dev = 0.010612394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 17.59638 # OF POINTS ALONG THE PATH = 147 # 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 1.950010 1.126982 -1.144618 2 6 0 1.128813 2.066674 -0.664603 3 6 0 0.014570 1.717143 0.234715 4 6 0 -0.977650 0.916350 -0.170873 5 6 0 1.754749 -0.307720 -0.803741 6 1 0 2.798107 1.333071 -1.799346 7 1 0 1.246093 3.127996 -0.902792 8 1 0 0.082671 2.106402 1.259165 9 8 0 1.197746 -1.173231 -1.438290 10 8 0 2.303813 -0.537094 0.434721 11 6 0 2.125014 -1.860999 1.008215 12 1 0 2.877053 -1.881005 1.804953 13 1 0 1.108480 -1.928457 1.408330 14 1 0 2.305150 -2.635895 0.255900 15 1 0 -1.055983 0.587425 -1.211252 16 6 0 -1.992223 0.395620 0.771047 17 8 0 -2.627670 -0.792507 0.456474 18 8 0 -2.316927 0.874676 1.832687 19 6 0 -2.299279 -1.513162 -0.754756 20 1 0 -2.678401 -0.967997 -1.623386 21 1 0 -1.220769 -1.701355 -0.824711 22 1 0 -2.849610 -2.454087 -0.616832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337086 0.000000 3 C 2.448832 1.473935 0.000000 4 C 3.092530 2.450347 1.338010 0.000000 5 C 1.487513 2.459452 2.864732 3.060209 0.000000 6 H 1.091059 2.147640 3.468861 4.133028 2.184495 7 H 2.134956 1.094027 2.191136 3.220577 3.474578 8 H 3.197559 2.190177 1.098024 2.141381 3.588789 9 O 2.437853 3.331715 3.543038 3.271857 1.209138 10 O 2.321344 3.060841 3.219041 3.639677 1.373998 11 C 3.686916 4.383760 4.225563 4.327869 2.415152 12 H 4.313626 4.973854 4.858614 5.156338 3.246548 13 H 4.069573 4.500949 3.983016 3.865068 2.817394 14 H 4.030734 4.934090 4.918958 4.855652 2.616520 15 H 3.054760 2.694501 2.124422 1.093945 2.977846 16 C 4.443632 3.820258 2.461969 1.479098 4.124857 17 O 5.215658 4.852102 3.650884 2.456893 4.585713 18 O 5.209103 4.419326 2.949431 2.410322 4.992731 19 C 5.017849 4.957334 4.094853 2.826685 4.229732 20 H 5.102974 4.962194 4.232565 2.924570 4.556381 21 H 4.260947 4.443446 3.786103 2.709057 3.285783 22 H 6.011570 6.022243 5.131064 3.881103 5.083498 6 7 8 9 10 6 H 0.000000 7 H 2.536595 0.000000 8 H 4.162466 2.659184 0.000000 9 O 2.995508 4.334704 4.390404 0.000000 10 O 2.955148 4.042351 3.549824 2.266324 0.000000 11 C 4.305524 5.414289 4.469274 2.705224 1.453819 12 H 4.829854 5.923007 4.899578 3.720166 2.003057 13 H 4.876637 5.561290 4.165888 2.946452 2.076687 14 H 4.496635 5.973827 5.332478 2.497200 2.106405 15 H 3.969364 3.442267 3.115571 2.868929 3.906661 16 C 5.516611 4.555689 2.733170 4.185494 4.408968 17 O 6.248669 5.676618 4.048942 4.285894 4.938141 18 O 6.290101 5.025476 2.757562 5.219784 5.029776 19 C 5.930898 5.842254 4.778159 3.579379 4.853455 20 H 5.942896 5.718223 5.038308 3.885987 5.407767 21 H 5.129231 5.423480 4.532164 2.550413 3.919739 22 H 6.902001 6.929373 5.737220 4.323942 5.598071 11 12 13 14 15 11 C 0.000000 12 H 1.095789 0.000000 13 H 1.094525 1.813122 0.000000 14 H 1.094938 1.815626 1.805708 0.000000 15 H 4.586890 5.537094 4.228093 4.882575 0.000000 16 C 4.701087 5.473740 3.927063 5.284210 2.200646 17 O 4.902459 5.771065 4.019357 5.269822 2.675018 18 O 5.281526 5.879794 4.446465 6.014479 3.307274 19 C 4.775294 5.786349 4.057614 4.845897 2.483272 20 H 5.549376 6.591674 4.945124 5.581163 2.285045 21 H 3.818294 4.872325 3.234726 3.804365 2.327033 22 H 5.266823 6.244048 4.477057 5.231278 3.580674 16 17 18 19 20 16 C 0.000000 17 O 1.383617 0.000000 18 O 1.209135 2.184039 0.000000 19 C 2.462886 1.447156 3.520929 0.000000 20 H 2.839648 2.087867 3.933262 1.093369 0.000000 21 H 2.745704 2.108746 3.859957 1.097039 1.816697 22 H 3.283619 1.990500 4.167080 1.098739 1.803033 21 22 21 H 0.000000 22 H 1.806362 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248412 0.6421101 0.5489234 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0008732347 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000314 -0.000409 0.000153 Rot= 1.000000 -0.000018 -0.000047 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214229450996 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.57D-05 Max=9.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.01D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=6.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.45D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.52D-08 NDo= 69 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 0.000082857 0.000083899 0.000225921 2 6 0.000009528 0.000024030 0.000221543 3 6 -0.000122497 0.000029689 0.000053215 4 6 0.000037464 -0.000154583 0.000035654 5 6 0.000106200 0.000031726 0.000004215 6 1 0.000011558 0.000015339 0.000031750 7 1 0.000004743 0.000002920 0.000027466 8 1 -0.000035463 0.000020042 -0.000012744 9 8 0.000059584 0.000205494 -0.000133354 10 8 0.000330499 -0.000279883 -0.000148810 11 6 0.000385304 -0.000346480 -0.000398963 12 1 0.000036627 -0.000039022 -0.000040951 13 1 0.000037951 -0.000042727 -0.000029487 14 1 0.000030922 -0.000009237 -0.000045914 15 1 0.000027816 -0.000035846 0.000023915 16 6 -0.000226058 0.000155603 -0.000049498 17 8 -0.000210548 0.000075209 0.000178210 18 8 -0.000660274 0.000649517 -0.000492526 19 6 0.000064886 -0.000293347 0.000418362 20 1 0.000019549 -0.000052439 0.000025413 21 1 0.000002396 -0.000021164 0.000054999 22 1 0.000006955 -0.000018741 0.000051582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660274 RMS 0.000191770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 41 Maximum DWI gradient std dev = 0.010748562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 17.77236 # OF POINTS ALONG THE PATH = 148 # 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 1.951439 1.128470 -1.140665 2 6 0 1.128992 2.067091 -0.660772 3 6 0 0.012491 1.717700 0.235637 4 6 0 -0.976976 0.913683 -0.170338 5 6 0 1.756560 -0.307117 -0.803683 6 1 0 2.800952 1.336400 -1.793070 7 1 0 1.247148 3.128810 -0.897174 8 1 0 0.075615 2.111444 1.258723 9 8 0 1.198375 -1.170596 -1.440007 10 8 0 2.308251 -0.540706 0.432789 11 6 0 2.131805 -1.867087 1.001300 12 1 0 2.884994 -1.889322 1.796894 13 1 0 1.115931 -1.937425 1.402549 14 1 0 2.311858 -2.638748 0.245643 15 1 0 -1.050328 0.579247 -1.209346 16 6 0 -1.996018 0.398090 0.769629 17 8 0 -2.630493 -0.791530 0.458883 18 8 0 -2.325783 0.883459 1.826853 19 6 0 -2.298065 -1.518392 -0.747497 20 1 0 -2.674983 -0.977952 -1.620057 21 1 0 -1.219298 -1.706233 -0.813510 22 1 0 -2.848268 -2.458900 -0.606269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337058 0.000000 3 C 2.449677 1.473837 0.000000 4 C 3.092456 2.450709 1.338023 0.000000 5 C 1.487429 2.459904 2.867376 3.060016 0.000000 6 H 1.091119 2.147431 3.469374 4.133363 2.184214 7 H 2.134636 1.094119 2.190632 3.222082 3.474743 8 H 3.200315 2.189984 1.098055 2.141213 3.595627 9 O 2.437707 3.330861 3.543495 3.269316 1.209162 10 O 2.321470 3.063843 3.226420 3.643038 1.373969 11 C 3.686992 4.387012 4.234198 4.332429 2.415012 12 H 4.313682 4.977637 4.868204 5.161555 3.246496 13 H 4.070102 4.504843 3.992393 3.870794 2.817050 14 H 4.030346 4.936161 4.926036 4.858934 2.616476 15 H 3.052371 2.695190 2.124532 1.093968 2.971333 16 C 4.445796 3.820641 2.461835 1.479129 4.129706 17 O 5.219105 4.853768 3.651225 2.457192 4.590747 18 O 5.211605 4.418680 2.948806 2.410180 5.000271 19 C 5.021826 4.960637 4.096036 2.827256 4.232059 20 H 5.105939 4.966159 4.234697 2.926294 4.555772 21 H 4.265694 4.446995 3.786995 2.708570 3.288366 22 H 6.015978 6.025459 5.131933 3.881505 5.086608 6 7 8 9 10 6 H 0.000000 7 H 2.535680 0.000000 8 H 4.164325 2.656204 0.000000 9 O 2.996320 4.333814 4.394942 0.000000 10 O 2.953088 4.044761 3.563809 2.266263 0.000000 11 C 4.303323 5.417178 4.485855 2.704879 1.453831 12 H 4.827027 5.926398 4.918167 3.720050 2.003043 13 H 4.875368 5.565311 4.182856 2.945327 2.076749 14 H 4.494148 5.975314 5.347097 2.497345 2.106376 15 H 3.968170 3.446175 3.115564 2.858639 3.902686 16 C 5.518948 4.555568 2.732482 4.188963 4.418318 17 O 6.252998 5.678386 4.048460 4.290653 4.945179 18 O 6.292251 5.022725 2.756344 5.226012 5.044397 19 C 5.936584 5.847001 4.778596 3.581288 4.854595 20 H 5.947439 5.724611 5.039596 3.882323 5.407216 21 H 5.136104 5.428444 4.532726 2.554319 3.918587 22 H 6.908436 6.933943 5.737188 4.327836 5.599000 11 12 13 14 15 11 C 0.000000 12 H 1.095791 0.000000 13 H 1.094509 1.813120 0.000000 14 H 1.094942 1.815628 1.805694 0.000000 15 H 4.582301 5.533360 4.224726 4.876144 0.000000 16 C 4.714194 5.487423 3.942010 5.296674 2.200793 17 O 4.912283 5.780659 4.029798 5.280580 2.675619 18 O 5.302559 5.902662 4.470214 6.034392 3.307240 19 C 4.775314 5.785811 4.056311 4.846949 2.483996 20 H 5.546827 6.589347 4.942445 5.577425 2.287588 21 H 3.814355 4.867540 3.227641 3.802691 2.325651 22 H 5.266465 6.242588 4.474613 5.233069 3.581428 16 17 18 19 20 16 C 0.000000 17 O 1.383588 0.000000 18 O 1.209153 2.183982 0.000000 19 C 2.462886 1.447131 3.520928 0.000000 20 H 2.839909 2.087756 3.932935 1.093390 0.000000 21 H 2.745505 2.108824 3.860353 1.096986 1.816570 22 H 3.283567 1.990501 4.167065 1.098738 1.803052 21 22 21 H 0.000000 22 H 1.806378 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2253968 0.6412165 0.5472141 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8878385894 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000319 -0.000407 0.000153 Rot= 1.000000 -0.000018 -0.000047 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214306605099 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.56D-05 Max=9.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=6.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.45D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.51D-08 NDo= 69 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 0.000079165 0.000079335 0.000221405 2 6 0.000008645 0.000022493 0.000215924 3 6 -0.000119392 0.000028934 0.000051965 4 6 0.000033053 -0.000145794 0.000035232 5 6 0.000100255 0.000029560 0.000007555 6 1 0.000011097 0.000014561 0.000031098 7 1 0.000004611 0.000002707 0.000026716 8 1 -0.000034203 0.000019055 -0.000012423 9 8 0.000041768 0.000201467 -0.000117261 10 8 0.000330971 -0.000275165 -0.000149142 11 6 0.000382056 -0.000337157 -0.000390152 12 1 0.000036333 -0.000037858 -0.000040223 13 1 0.000037685 -0.000041557 -0.000028781 14 1 0.000030488 -0.000008917 -0.000044650 15 1 0.000026372 -0.000033965 0.000023345 16 6 -0.000221256 0.000152499 -0.000049846 17 8 -0.000202661 0.000073678 0.000169409 18 8 -0.000642342 0.000627372 -0.000486534 19 6 0.000067899 -0.000282348 0.000407363 20 1 0.000019650 -0.000051016 0.000025151 21 1 0.000002540 -0.000019970 0.000053726 22 1 0.000007265 -0.000017914 0.000050122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642342 RMS 0.000186959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.010872450 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 17.94833 # OF POINTS ALONG THE PATH = 149 # 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 1.952838 1.129915 -1.136692 2 6 0 1.129160 2.067490 -0.656943 3 6 0 0.010412 1.718255 0.236560 4 6 0 -0.976362 0.911107 -0.169798 5 6 0 1.758309 -0.306534 -0.803568 6 1 0 2.803769 1.339648 -1.786769 7 1 0 1.248203 3.129598 -0.891572 8 1 0 0.068625 2.116381 1.258274 9 8 0 1.198779 -1.167949 -1.441552 10 8 0 2.312813 -0.544349 0.430807 11 6 0 2.138713 -1.873165 0.994365 12 1 0 2.893080 -1.897608 1.788779 13 1 0 1.123517 -1.946371 1.396772 14 1 0 2.318643 -2.641598 0.235391 15 1 0 -1.044815 0.571278 -1.207414 16 6 0 -1.999823 0.400567 0.768175 17 8 0 -2.633283 -0.790547 0.461236 18 8 0 -2.334629 0.892173 1.820943 19 6 0 -2.296765 -1.523560 -0.740250 20 1 0 -2.671458 -0.987870 -1.616713 21 1 0 -1.217742 -1.710985 -0.802289 22 1 0 -2.846817 -2.463657 -0.595747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337031 0.000000 3 C 2.450507 1.473740 0.000000 4 C 3.092406 2.451072 1.338034 0.000000 5 C 1.487347 2.460349 2.869979 3.059859 0.000000 6 H 1.091178 2.147225 3.469877 4.133718 2.183938 7 H 2.134321 1.094210 2.190137 3.223561 3.474903 8 H 3.203004 2.189789 1.098086 2.141044 3.602324 9 O 2.437565 3.329943 3.543790 3.266660 1.209187 10 O 2.321594 3.066910 3.233908 3.646608 1.373941 11 C 3.687065 4.390305 4.242903 4.337181 2.414871 12 H 4.313739 4.981463 4.877871 5.166961 3.246458 13 H 4.070596 4.508753 4.001821 3.876701 2.816651 14 H 4.029980 4.938283 4.933178 4.862401 2.616474 15 H 3.050082 2.695893 2.124646 1.093992 2.964987 16 C 4.447921 3.821012 2.461699 1.479161 4.134480 17 O 5.222457 4.855376 3.651532 2.457482 4.595659 18 O 5.214068 4.418045 2.948202 2.410041 5.007704 19 C 5.025656 4.963823 4.097144 2.827806 4.234240 20 H 5.108772 4.970019 4.236763 2.927974 4.555026 21 H 4.270259 4.450387 3.787777 2.708076 3.290800 22 H 6.020222 6.028551 5.132726 3.881890 5.089554 6 7 8 9 10 6 H 0.000000 7 H 2.534774 0.000000 8 H 4.166126 2.653271 0.000000 9 O 2.997200 4.332877 4.399219 0.000000 10 O 2.950953 4.047217 3.577787 2.266203 0.000000 11 C 4.301066 5.420092 4.502376 2.704533 1.453843 12 H 4.824142 5.929815 4.936708 3.719960 2.003025 13 H 4.874022 5.569338 4.199753 2.944094 2.076819 14 H 4.491636 5.976837 5.361644 2.497574 2.106341 15 H 3.967069 3.450028 3.115559 2.848410 3.898981 16 C 5.521241 4.555441 2.731793 4.192159 4.427811 17 O 6.257219 5.680102 4.047939 4.295082 4.952313 18 O 6.294358 5.020009 2.755161 5.231916 5.059129 19 C 5.942104 5.851630 4.778947 3.582891 4.855763 20 H 5.951838 5.730892 5.040831 3.878382 5.406663 21 H 5.142772 5.433240 4.533143 2.557952 3.917446 22 H 6.914679 6.938386 5.737067 4.331408 5.599940 11 12 13 14 15 11 C 0.000000 12 H 1.095793 0.000000 13 H 1.094493 1.813119 0.000000 14 H 1.094945 1.815630 1.805678 0.000000 15 H 4.577989 5.529882 4.221611 4.870021 0.000000 16 C 4.727420 5.501250 3.957083 5.309217 2.200940 17 O 4.922218 5.790392 4.040384 5.291405 2.676227 18 O 5.323637 5.925610 4.493998 6.054292 3.307195 19 C 4.775414 5.785360 4.055115 4.848079 2.484747 20 H 5.544297 6.587040 4.939803 5.573708 2.290074 21 H 3.810519 4.862851 3.220678 3.801163 2.324382 22 H 5.266179 6.241217 4.472277 5.234924 3.582203 16 17 18 19 20 16 C 0.000000 17 O 1.383559 0.000000 18 O 1.209169 2.183928 0.000000 19 C 2.462882 1.447108 3.520924 0.000000 20 H 2.840166 2.087646 3.932619 1.093411 0.000000 21 H 2.745298 2.108900 3.860727 1.096935 1.816445 22 H 3.283513 1.990504 4.167051 1.098736 1.803072 21 22 21 H 0.000000 22 H 1.806395 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2259750 0.6403291 0.5455197 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7762675023 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000325 -0.000404 0.000153 Rot= 1.000000 -0.000019 -0.000048 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214381816536 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.55D-05 Max=9.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=6.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.93D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.45D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=2.51D-08 NDo= 69 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 0.000075581 0.000074858 0.000216902 2 6 0.000007795 0.000020974 0.000210402 3 6 -0.000116253 0.000028122 0.000050798 4 6 0.000028628 -0.000137064 0.000034654 5 6 0.000094462 0.000027378 0.000010793 6 1 0.000010650 0.000013802 0.000030448 7 1 0.000004482 0.000002499 0.000025982 8 1 -0.000032936 0.000018080 -0.000012048 9 8 0.000024404 0.000197420 -0.000101368 10 8 0.000331445 -0.000270485 -0.000149610 11 6 0.000378779 -0.000327996 -0.000381466 12 1 0.000036046 -0.000036725 -0.000039519 13 1 0.000037420 -0.000040393 -0.000028060 14 1 0.000030030 -0.000008614 -0.000043414 15 1 0.000024931 -0.000032108 0.000022700 16 6 -0.000216596 0.000149468 -0.000050172 17 8 -0.000194885 0.000072126 0.000160803 18 8 -0.000624932 0.000605715 -0.000480308 19 6 0.000070929 -0.000271541 0.000396463 20 1 0.000019727 -0.000049620 0.000024884 21 1 0.000002692 -0.000018777 0.000052445 22 1 0.000007600 -0.000017119 0.000048691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624932 RMS 0.000182290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 37 Maximum DWI gradient std dev = 0.010983770 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 18.12430 # OF POINTS ALONG THE PATH = 150 # 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 1.954207 1.131315 -1.132702 2 6 0 1.129318 2.067871 -0.653115 3 6 0 0.008332 1.718804 0.237487 4 6 0 -0.975811 0.908628 -0.169256 5 6 0 1.759996 -0.305972 -0.803394 6 1 0 2.806554 1.342813 -1.780443 7 1 0 1.249258 3.130358 -0.885985 8 1 0 0.061710 2.121203 1.257823 9 8 0 1.198952 -1.165291 -1.442920 10 8 0 2.317500 -0.548023 0.428773 11 6 0 2.145738 -1.879231 0.987411 12 1 0 2.901315 -1.905862 1.780608 13 1 0 1.131240 -1.955288 1.391005 14 1 0 2.325498 -2.644444 0.225147 15 1 0 -1.039454 0.563532 -1.205465 16 6 0 -2.003639 0.403054 0.766684 17 8 0 -2.636036 -0.789560 0.463532 18 8 0 -2.343464 0.900813 1.814961 19 6 0 -2.295375 -1.528665 -0.733018 20 1 0 -2.667829 -0.997748 -1.613357 21 1 0 -1.216095 -1.715601 -0.791056 22 1 0 -2.845246 -2.468359 -0.585267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337005 0.000000 3 C 2.451323 1.473645 0.000000 4 C 3.092381 2.451435 1.338045 0.000000 5 C 1.487265 2.460786 2.872538 3.059743 0.000000 6 H 1.091236 2.147021 3.470368 4.134094 2.183667 7 H 2.134008 1.094300 2.189650 3.225014 3.475059 8 H 3.205625 2.189593 1.098117 2.140874 3.608873 9 O 2.437426 3.328961 3.543917 3.263887 1.209212 10 O 2.321716 3.070043 3.241505 3.650394 1.373912 11 C 3.687133 4.393638 4.251676 4.342132 2.414731 12 H 4.313796 4.985332 4.887615 5.172566 3.246432 13 H 4.071055 4.512675 4.011294 3.882795 2.816197 14 H 4.029636 4.940456 4.940379 4.866058 2.616513 15 H 3.047897 2.696609 2.124764 1.094016 2.958821 16 C 4.450008 3.821369 2.461560 1.479195 4.139180 17 O 5.225711 4.856923 3.651804 2.457765 4.600441 18 O 5.216495 4.417424 2.947622 2.409906 5.015027 19 C 5.029333 4.966888 4.098171 2.828334 4.236268 20 H 5.111473 4.973772 4.238764 2.929611 4.554144 21 H 4.274630 4.453611 3.788438 2.707573 3.293072 22 H 6.024291 6.031513 5.133437 3.882254 5.092323 6 7 8 9 10 6 H 0.000000 7 H 2.533879 0.000000 8 H 4.167868 2.650392 0.000000 9 O 2.998148 4.331894 4.403223 0.000000 10 O 2.948741 4.049718 3.591752 2.266143 0.000000 11 C 4.298751 5.423031 4.518823 2.704186 1.453855 12 H 4.821198 5.933256 4.955190 3.719895 2.003004 13 H 4.872600 5.573366 4.216564 2.942755 2.076896 14 H 4.489100 5.978398 5.376108 2.497888 2.106302 15 H 3.966063 3.453819 3.115556 2.838252 3.895566 16 C 5.523492 4.555309 2.731103 4.195073 4.437451 17 O 6.261328 5.681765 4.047379 4.299170 4.959544 18 O 6.296426 5.017332 2.754018 5.237488 5.073976 19 C 5.947450 5.856134 4.779208 3.584177 4.856957 20 H 5.956090 5.737063 5.042015 3.874159 5.406113 21 H 5.149222 5.437857 4.533404 2.561292 3.916314 22 H 6.920717 6.942696 5.736851 4.334638 5.600885 11 12 13 14 15 11 C 0.000000 12 H 1.095795 0.000000 13 H 1.094477 1.813119 0.000000 14 H 1.094948 1.815633 1.805661 0.000000 15 H 4.573975 5.526681 4.218770 4.864223 0.000000 16 C 4.740767 5.515225 3.972281 5.321835 2.201085 17 O 4.932262 5.800266 4.051111 5.302287 2.676842 18 O 5.344756 5.948640 4.517811 6.074172 3.307139 19 C 4.775590 5.784996 4.054031 4.849280 2.485524 20 H 5.541790 6.584757 4.937205 5.570011 2.292504 21 H 3.806789 4.858263 3.213848 3.799777 2.323227 22 H 5.265958 6.239930 4.470048 5.236829 3.583001 16 17 18 19 20 16 C 0.000000 17 O 1.383530 0.000000 18 O 1.209186 2.183877 0.000000 19 C 2.462875 1.447086 3.520919 0.000000 20 H 2.840421 2.087539 3.932316 1.093431 0.000000 21 H 2.745082 2.108975 3.861076 1.096886 1.816321 22 H 3.283457 1.990507 4.167038 1.098733 1.803092 21 22 21 H 0.000000 22 H 1.806413 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2265769 0.6394478 0.5438407 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6662110677 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000331 -0.000401 0.000153 Rot= 1.000000 -0.000019 -0.000048 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214455138745 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.54D-05 Max=9.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=3.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.53D-07 Max=6.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.93D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.45D-08 Max=2.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=2.51D-08 NDo= 69 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 0.000072089 0.000070474 0.000212421 2 6 0.000006996 0.000019469 0.000204980 3 6 -0.000113089 0.000027267 0.000049721 4 6 0.000024193 -0.000128399 0.000033924 5 6 0.000088801 0.000025168 0.000013936 6 1 0.000010214 0.000013061 0.000029798 7 1 0.000004354 0.000002296 0.000025264 8 1 -0.000031670 0.000017121 -0.000011619 9 8 0.000007489 0.000193360 -0.000085673 10 8 0.000331907 -0.000265839 -0.000150210 11 6 0.000375492 -0.000319015 -0.000372917 12 1 0.000035766 -0.000035622 -0.000038843 13 1 0.000037158 -0.000039238 -0.000027329 14 1 0.000029552 -0.000008331 -0.000042204 15 1 0.000023500 -0.000030281 0.000021987 16 6 -0.000212087 0.000146526 -0.000050489 17 8 -0.000187198 0.000070551 0.000152398 18 8 -0.000608051 0.000584556 -0.000473869 19 6 0.000073985 -0.000260936 0.000385667 20 1 0.000019782 -0.000048248 0.000024609 21 1 0.000002854 -0.000017585 0.000051156 22 1 0.000007962 -0.000016354 0.000047291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608051 RMS 0.000177768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 37 Maximum DWI gradient std dev = 0.011082359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 18.30028 # OF POINTS ALONG THE PATH = 151 # 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 1.955544 1.132669 -1.128695 2 6 0 1.129466 2.068233 -0.649292 3 6 0 0.006255 1.719348 0.238418 4 6 0 -0.975329 0.906252 -0.168715 5 6 0 1.761619 -0.305432 -0.803159 6 1 0 2.809307 1.345891 -1.774098 7 1 0 1.250311 3.131089 -0.880417 8 1 0 0.054880 2.125901 1.257377 9 8 0 1.198887 -1.162626 -1.444102 10 8 0 2.322317 -0.551727 0.426684 11 6 0 2.152882 -1.885283 0.980441 12 1 0 2.909703 -1.914083 1.772377 13 1 0 1.139102 -1.964171 1.385254 14 1 0 2.332418 -2.647287 0.214914 15 1 0 -1.034256 0.556024 -1.203507 16 6 0 -2.007464 0.405550 0.765155 17 8 0 -2.638751 -0.788568 0.465768 18 8 0 -2.352288 0.909378 1.808909 19 6 0 -2.293892 -1.533701 -0.725806 20 1 0 -2.664096 -1.007583 -1.609991 21 1 0 -1.214353 -1.720070 -0.779821 22 1 0 -2.843544 -2.473008 -0.574835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336979 0.000000 3 C 2.452125 1.473550 0.000000 4 C 3.092384 2.451798 1.338054 0.000000 5 C 1.487184 2.461215 2.875052 3.059670 0.000000 6 H 1.091293 2.146820 3.470849 4.134490 2.183402 7 H 2.133700 1.094388 2.189173 3.226436 3.475210 8 H 3.208173 2.189394 1.098148 2.140704 3.615267 9 O 2.437292 3.327911 3.543871 3.260995 1.209238 10 O 2.321834 3.073240 3.249210 3.654404 1.373884 11 C 3.687198 4.397010 4.260513 4.347290 2.414590 12 H 4.313854 4.989245 4.897434 5.178378 3.246420 13 H 4.071478 4.516608 4.020807 3.889083 2.815687 14 H 4.029315 4.942678 4.947634 4.869907 2.616594 15 H 3.045820 2.697336 2.124885 1.094041 2.952847 16 C 4.452056 3.821715 2.461419 1.479230 4.143802 17 O 5.228863 4.858407 3.652039 2.458039 4.605090 18 O 5.218888 4.416821 2.947070 2.409777 5.022240 19 C 5.032847 4.969825 4.099113 2.828839 4.238136 20 H 5.114039 4.977419 4.240701 2.931207 4.553125 21 H 4.278794 4.456653 3.788969 2.707055 3.295171 22 H 6.028177 6.034336 5.134061 3.882597 5.094904 6 7 8 9 10 6 H 0.000000 7 H 2.532996 0.000000 8 H 4.169548 2.647569 0.000000 9 O 2.999168 4.330863 4.406944 0.000000 10 O 2.946448 4.052263 3.605692 2.266083 0.000000 11 C 4.296378 5.425994 4.535185 2.703840 1.453866 12 H 4.818195 5.936721 4.973601 3.719855 2.002980 13 H 4.871099 5.577392 4.233271 2.941310 2.076982 14 H 4.486542 5.979994 5.390476 2.498288 2.106257 15 H 3.965154 3.457541 3.115555 2.828175 3.892457 16 C 5.525698 4.555170 2.730414 4.197700 4.447241 17 O 6.265321 5.683372 4.046780 4.302905 4.966872 18 O 6.298456 5.014698 2.752921 5.242722 5.088940 19 C 5.952614 5.860507 4.779376 3.585130 4.858178 20 H 5.960194 5.743123 5.043149 3.869651 5.405568 21 H 5.155438 5.442281 4.533500 2.564321 3.915190 22 H 6.926539 6.946865 5.736535 4.337508 5.601828 11 12 13 14 15 11 C 0.000000 12 H 1.095797 0.000000 13 H 1.094462 1.813119 0.000000 14 H 1.094950 1.815637 1.805643 0.000000 15 H 4.570280 5.523779 4.216225 4.858766 0.000000 16 C 4.754234 5.529351 3.987603 5.334524 2.201229 17 O 4.942410 5.810280 4.061979 5.313218 2.677463 18 O 5.365915 5.971751 4.541648 6.094026 3.307071 19 C 4.775844 5.784722 4.053064 4.850543 2.486329 20 H 5.539311 6.582506 4.934660 5.566332 2.294880 21 H 3.803168 4.853781 3.207161 3.798527 2.322186 22 H 5.265793 6.238722 4.467923 5.238765 3.583823 16 17 18 19 20 16 C 0.000000 17 O 1.383500 0.000000 18 O 1.209201 2.183829 0.000000 19 C 2.462863 1.447065 3.520912 0.000000 20 H 2.840674 2.087434 3.932027 1.093450 0.000000 21 H 2.744856 2.109051 3.861400 1.096839 1.816198 22 H 3.283397 1.990511 4.167026 1.098730 1.803113 21 22 21 H 0.000000 22 H 1.806433 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272037 0.6385730 0.5421774 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5577271902 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000337 -0.000398 0.000153 Rot= 1.000000 -0.000019 -0.000048 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214526627396 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.53D-05 Max=9.53D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.53D-07 Max=6.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.46D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.50D-08 NDo= 69 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 0.000068680 0.000066182 0.000207970 2 6 0.000006249 0.000017979 0.000199660 3 6 -0.000109911 0.000026387 0.000048739 4 6 0.000019753 -0.000119803 0.000033052 5 6 0.000083265 0.000022924 0.000017000 6 1 0.000009788 0.000012338 0.000029146 7 1 0.000004228 0.000002098 0.000024558 8 1 -0.000030408 0.000016184 -0.000011141 9 8 -0.000008982 0.000189291 -0.000070175 10 8 0.000332343 -0.000261238 -0.000150940 11 6 0.000372208 -0.000310225 -0.000364522 12 1 0.000035496 -0.000034553 -0.000038194 13 1 0.000036899 -0.000038095 -0.000026586 14 1 0.000029055 -0.000008065 -0.000041024 15 1 0.000022086 -0.000028491 0.000021212 16 6 -0.000207732 0.000143686 -0.000050818 17 8 -0.000179583 0.000068947 0.000144201 18 8 -0.000591701 0.000563910 -0.000467233 19 6 0.000077077 -0.000250541 0.000374985 20 1 0.000019816 -0.000046901 0.000024324 21 1 0.000003025 -0.000016397 0.000049860 22 1 0.000008350 -0.000015617 0.000045924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591701 RMS 0.000173396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.011167398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 18.47625 # OF POINTS ALONG THE PATH = 152 # 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 1.956849 1.133974 -1.124673 2 6 0 1.129603 2.068574 -0.645473 3 6 0 0.004182 1.719885 0.239355 4 6 0 -0.974917 0.903985 -0.168178 5 6 0 1.763176 -0.304917 -0.802863 6 1 0 2.812026 1.348879 -1.767737 7 1 0 1.251363 3.131790 -0.874868 8 1 0 0.048144 2.130468 1.256943 9 8 0 1.198579 -1.159956 -1.445093 10 8 0 2.327266 -0.555460 0.424536 11 6 0 2.160143 -1.891320 0.973456 12 1 0 2.918248 -1.922270 1.764085 13 1 0 1.147106 -1.973013 1.379528 14 1 0 2.339394 -2.650128 0.204693 15 1 0 -1.029232 0.548769 -1.201549 16 6 0 -2.011301 0.408056 0.763589 17 8 0 -2.641423 -0.787573 0.467942 18 8 0 -2.361101 0.917862 1.802792 19 6 0 -2.292311 -1.538665 -0.718618 20 1 0 -2.660262 -1.017371 -1.606616 21 1 0 -1.212510 -1.724380 -0.768592 22 1 0 -2.841700 -2.477603 -0.564454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336954 0.000000 3 C 2.452911 1.473458 0.000000 4 C 3.092415 2.452159 1.338063 0.000000 5 C 1.487104 2.461635 2.877516 3.059644 0.000000 6 H 1.091349 2.146622 3.471318 4.134907 2.183143 7 H 2.133396 1.094475 2.188705 3.227824 3.475355 8 H 3.210646 2.189194 1.098179 2.140534 3.621496 9 O 2.437162 3.326794 3.543647 3.257983 1.209264 10 O 2.321949 3.076504 3.257024 3.658648 1.373855 11 C 3.687259 4.400421 4.269411 4.352661 2.414449 12 H 4.313913 4.993201 4.907329 5.184409 3.246421 13 H 4.071864 4.520549 4.030355 3.895573 2.815123 14 H 4.029018 4.944950 4.954940 4.873952 2.616717 15 H 3.043855 2.698073 2.125009 1.094068 2.947078 16 C 4.454066 3.822049 2.461278 1.479266 4.148346 17 O 5.231909 4.859826 3.652235 2.458304 4.609598 18 O 5.221249 4.416238 2.946547 2.409652 5.029342 19 C 5.036193 4.972627 4.099968 2.829319 4.239835 20 H 5.116471 4.980957 4.242575 2.932763 4.551968 21 H 4.282735 4.459502 3.789361 2.706520 3.297083 22 H 6.031866 6.037014 5.134594 3.882918 5.097282 6 7 8 9 10 6 H 0.000000 7 H 2.532125 0.000000 8 H 4.171164 2.644806 0.000000 9 O 3.000261 4.329784 4.410372 0.000000 10 O 2.944073 4.054853 3.619600 2.266023 0.000000 11 C 4.293947 5.428979 4.551448 2.703493 1.453878 12 H 4.815130 5.940211 4.991931 3.719839 2.002953 13 H 4.869518 5.581414 4.249858 2.939760 2.077075 14 H 4.483962 5.981625 5.404734 2.498772 2.106207 15 H 3.964342 3.461189 3.115557 2.818190 3.889672 16 C 5.527861 4.555024 2.729728 4.200032 4.457183 17 O 6.269194 5.684921 4.046140 4.306273 4.974297 18 O 6.300452 5.012109 2.751877 5.247609 5.104022 19 C 5.957585 5.864741 4.779446 3.585736 4.859422 20 H 5.964146 5.749070 5.044236 3.864852 5.405032 21 H 5.161406 5.446499 4.533419 2.567018 3.914070 22 H 6.932133 6.950885 5.736114 4.339997 5.602762 11 12 13 14 15 11 C 0.000000 12 H 1.095799 0.000000 13 H 1.094446 1.813120 0.000000 14 H 1.094951 1.815642 1.805623 0.000000 15 H 4.566924 5.521197 4.213999 4.853668 0.000000 16 C 4.767821 5.543633 4.003049 5.347280 2.201370 17 O 4.952660 5.820436 4.072985 5.324186 2.678091 18 O 5.387109 5.994945 4.565503 6.113847 3.306988 19 C 4.776173 5.784539 4.052217 4.851860 2.487161 20 H 5.536864 6.580292 4.932175 5.562670 2.297201 21 H 3.799657 4.849410 3.200629 3.797409 2.321260 22 H 5.265675 6.237587 4.465899 5.240715 3.584670 16 17 18 19 20 16 C 0.000000 17 O 1.383469 0.000000 18 O 1.209217 2.183784 0.000000 19 C 2.462849 1.447046 3.520903 0.000000 20 H 2.840926 2.087331 3.931753 1.093469 0.000000 21 H 2.744618 2.109127 3.861698 1.096794 1.816076 22 H 3.283335 1.990516 4.167015 1.098726 1.803135 21 22 21 H 0.000000 22 H 1.806454 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2278567 0.6377046 0.5405304 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4508806171 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000343 -0.000394 0.000152 Rot= 1.000000 -0.000020 -0.000048 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214596340466 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.52D-05 Max=9.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.46D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.50D-08 NDo= 69 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 0.000065350 0.000061969 0.000203553 2 6 0.000005542 0.000016519 0.000194447 3 6 -0.000106732 0.000025496 0.000047840 4 6 0.000015346 -0.000111287 0.000032042 5 6 0.000077847 0.000020657 0.000019974 6 1 0.000009375 0.000011632 0.000028497 7 1 0.000004105 0.000001908 0.000023869 8 1 -0.000029152 0.000015269 -0.000010616 9 8 -0.000025010 0.000185225 -0.000054856 10 8 0.000332734 -0.000256696 -0.000151807 11 6 0.000368935 -0.000301641 -0.000356289 12 1 0.000035234 -0.000033515 -0.000037577 13 1 0.000036646 -0.000036968 -0.000025834 14 1 0.000028542 -0.000007818 -0.000039874 15 1 0.000020689 -0.000026733 0.000020378 16 6 -0.000203514 0.000140921 -0.000051138 17 8 -0.000172046 0.000067320 0.000136219 18 8 -0.000575905 0.000543798 -0.000460434 19 6 0.000080207 -0.000240355 0.000364426 20 1 0.000019830 -0.000045579 0.000024032 21 1 0.000003210 -0.000015214 0.000048557 22 1 0.000008765 -0.000014909 0.000044591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575905 RMS 0.000169181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.011239173 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 18.65222 # OF POINTS ALONG THE PATH = 153 # 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 1.958120 1.135230 -1.120639 2 6 0 1.129731 2.068895 -0.641660 3 6 0 0.002115 1.720413 0.240299 4 6 0 -0.974581 0.901832 -0.167649 5 6 0 1.764664 -0.304427 -0.802504 6 1 0 2.814708 1.351775 -1.761364 7 1 0 1.252413 3.132461 -0.869342 8 1 0 0.041511 2.134893 1.256526 9 8 0 1.198022 -1.157284 -1.445883 10 8 0 2.332348 -0.559223 0.422329 11 6 0 2.167523 -1.897338 0.966458 12 1 0 2.926954 -1.930421 1.755730 13 1 0 1.155253 -1.981806 1.373834 14 1 0 2.346421 -2.652968 0.194487 15 1 0 -1.024390 0.541780 -1.199601 16 6 0 -2.015149 0.410572 0.761985 17 8 0 -2.644050 -0.786575 0.470053 18 8 0 -2.369902 0.926261 1.796612 19 6 0 -2.290628 -1.543553 -0.711459 20 1 0 -2.656330 -1.027109 -1.603235 21 1 0 -1.210562 -1.728521 -0.757381 22 1 0 -2.839703 -2.482145 -0.554129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336930 0.000000 3 C 2.453680 1.473367 0.000000 4 C 3.092474 2.452519 1.338070 0.000000 5 C 1.487026 2.462046 2.879930 3.059667 0.000000 6 H 1.091404 2.146426 3.471776 4.135346 2.182890 7 H 2.133098 1.094560 2.188247 3.229176 3.475495 8 H 3.213041 2.188993 1.098209 2.140364 3.627553 9 O 2.437037 3.325608 3.543239 3.254849 1.209291 10 O 2.322060 3.079832 3.264944 3.663131 1.373827 11 C 3.687315 4.403869 4.278367 4.358253 2.414309 12 H 4.313972 4.997202 4.917297 5.190667 3.246435 13 H 4.072211 4.524495 4.039933 3.902273 2.814503 14 H 4.028744 4.947269 4.962291 4.878196 2.616883 15 H 3.042003 2.698817 2.125135 1.094094 2.941526 16 C 4.456037 3.822371 2.461137 1.479303 4.152810 17 O 5.234845 4.861176 3.652392 2.458558 4.613959 18 O 5.223581 4.415679 2.946058 2.409532 5.036332 19 C 5.039361 4.975289 4.100730 2.829773 4.241357 20 H 5.118765 4.984388 4.244387 2.934280 4.550673 21 H 4.286441 4.462144 3.789604 2.705961 3.298795 22 H 6.035349 6.039539 5.135030 3.883213 5.099445 6 7 8 9 10 6 H 0.000000 7 H 2.531267 0.000000 8 H 4.172716 2.642109 0.000000 9 O 3.001429 4.328656 4.413497 0.000000 10 O 2.941615 4.057487 3.633467 2.265963 0.000000 11 C 4.291456 5.431986 4.567599 2.703147 1.453890 12 H 4.812002 5.943725 5.010167 3.719849 2.002923 13 H 4.867856 5.585428 4.266310 2.938106 2.077175 14 H 4.481363 5.983291 5.418870 2.499341 2.106153 15 H 3.963627 3.464755 3.115560 2.808307 3.887229 16 C 5.529979 4.554872 2.729048 4.202061 4.467280 17 O 6.272941 5.686408 4.045461 4.309263 4.981816 18 O 6.302415 5.009570 2.750890 5.252144 5.119226 19 C 5.962355 5.868830 4.779414 3.585980 4.860687 20 H 5.967943 5.754901 5.045279 3.859758 5.404510 21 H 5.167108 5.450497 4.533153 2.569363 3.912951 22 H 6.937486 6.954751 5.735582 4.342085 5.603678 11 12 13 14 15 11 C 0.000000 12 H 1.095801 0.000000 13 H 1.094431 1.813121 0.000000 14 H 1.094952 1.815647 1.805602 0.000000 15 H 4.563926 5.518957 4.212114 4.848945 0.000000 16 C 4.781528 5.558072 4.018617 5.360096 2.201508 17 O 4.963007 5.830731 4.084128 5.335181 2.678725 18 O 5.408336 6.018222 4.589371 6.133628 3.306890 19 C 4.776576 5.784449 4.051494 4.853222 2.488022 20 H 5.534453 6.578121 4.929762 5.559023 2.299470 21 H 3.796259 4.845155 3.194262 3.796418 2.320450 22 H 5.265595 6.236519 4.463973 5.242660 3.585543 16 17 18 19 20 16 C 0.000000 17 O 1.383439 0.000000 18 O 1.209231 2.183742 0.000000 19 C 2.462830 1.447028 3.520893 0.000000 20 H 2.841180 2.087229 3.931496 1.093488 0.000000 21 H 2.744367 2.109203 3.861971 1.096751 1.815955 22 H 3.283269 1.990523 4.167005 1.098722 1.803157 21 22 21 H 0.000000 22 H 1.806477 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2285368 0.6368431 0.5389002 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3457440572 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000349 -0.000390 0.000151 Rot= 1.000000 -0.000020 -0.000049 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214664338275 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.51D-05 Max=9.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=6.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.46D-08 Max=2.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.49D-08 NDo= 69 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 0.000062097 0.000057848 0.000199179 2 6 0.000004878 0.000015090 0.000189350 3 6 -0.000103557 0.000024607 0.000047026 4 6 0.000010975 -0.000102866 0.000030910 5 6 0.000072535 0.000018351 0.000022867 6 1 0.000008974 0.000010943 0.000027849 7 1 0.000003988 0.000001723 0.000023194 8 1 -0.000027906 0.000014382 -0.000010050 9 8 -0.000040595 0.000181175 -0.000039714 10 8 0.000333070 -0.000252218 -0.000152809 11 6 0.000365684 -0.000293273 -0.000348235 12 1 0.000034981 -0.000032510 -0.000036991 13 1 0.000036401 -0.000035859 -0.000025075 14 1 0.000028016 -0.000007588 -0.000038755 15 1 0.000019315 -0.000025015 0.000019491 16 6 -0.000199432 0.000138245 -0.000051468 17 8 -0.000164578 0.000065674 0.000128457 18 8 -0.000560664 0.000524230 -0.000453498 19 6 0.000083381 -0.000230388 0.000354001 20 1 0.000019824 -0.000044284 0.000023730 21 1 0.000003405 -0.000014037 0.000047249 22 1 0.000009207 -0.000014230 0.000043293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560664 RMS 0.000165126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 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 39 Maximum DWI gradient std dev = 0.011299503 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 18.82819 # OF POINTS ALONG THE PATH = 154 # 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 1.959356 1.136433 -1.116594 2 6 0 1.129849 2.069195 -0.637855 3 6 0 0.000056 1.720933 0.241251 4 6 0 -0.974322 0.899800 -0.167131 5 6 0 1.766081 -0.303963 -0.802081 6 1 0 2.817351 1.354574 -1.754983 7 1 0 1.253461 3.133100 -0.863840 8 1 0 0.034990 2.139171 1.256133 9 8 0 1.197208 -1.154611 -1.446466 10 8 0 2.337565 -0.563013 0.420059 11 6 0 2.175020 -1.903338 0.959449 12 1 0 2.935824 -1.938535 1.747309 13 1 0 1.163546 -1.990546 1.368180 14 1 0 2.353491 -2.655808 0.184299 15 1 0 -1.019741 0.535073 -1.197672 16 6 0 -2.019008 0.413100 0.760342 17 8 0 -2.646626 -0.785577 0.472098 18 8 0 -2.378692 0.934573 1.790375 19 6 0 -2.288837 -1.548361 -0.704335 20 1 0 -2.652302 -1.036793 -1.599850 21 1 0 -1.208503 -1.732480 -0.746199 22 1 0 -2.837540 -2.486633 -0.543863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336906 0.000000 3 C 2.454433 1.473277 0.000000 4 C 3.092563 2.452876 1.338076 0.000000 5 C 1.486949 2.462446 2.882289 3.059741 0.000000 6 H 1.091458 2.146234 3.472221 4.135804 2.182644 7 H 2.132804 1.094643 2.187800 3.230488 3.475629 8 H 3.215355 2.188791 1.098239 2.140194 3.633432 9 O 2.436918 3.324351 3.542642 3.251591 1.209318 10 O 2.322167 3.083225 3.272970 3.667861 1.373800 11 C 3.687366 4.407355 4.287379 4.364071 2.414170 12 H 4.314031 5.001245 4.927338 5.197160 3.246462 13 H 4.072520 4.528444 4.049538 3.909189 2.813830 14 H 4.028493 4.949635 4.969684 4.882642 2.617092 15 H 3.040268 2.699567 2.125264 1.094122 2.936202 16 C 4.457969 3.822683 2.460996 1.479341 4.157192 17 O 5.237666 4.862456 3.652507 2.458802 4.618167 18 O 5.225885 4.415147 2.945605 2.409417 5.043207 19 C 5.042343 4.977805 4.101395 2.830199 4.242693 20 H 5.120922 4.987711 4.246140 2.935761 4.549240 21 H 4.289894 4.464567 3.789687 2.705375 3.300293 22 H 6.038612 6.041901 5.135364 3.883482 5.101377 6 7 8 9 10 6 H 0.000000 7 H 2.530424 0.000000 8 H 4.174200 2.639480 0.000000 9 O 3.002674 4.327480 4.416310 0.000000 10 O 2.939071 4.060164 3.647283 2.265903 0.000000 11 C 4.288906 5.435012 4.583626 2.702801 1.453902 12 H 4.808810 5.947263 5.028299 3.719882 2.002890 13 H 4.866112 5.589432 4.282611 2.936350 2.077283 14 H 4.478744 5.984991 5.432873 2.499995 2.106093 15 H 3.963010 3.468233 3.115565 2.798534 3.885144 16 C 5.532052 4.554714 2.728376 4.203780 4.477534 17 O 6.276558 5.687833 4.044741 4.311860 4.989429 18 O 6.304349 5.007086 2.749969 5.256319 5.134550 19 C 5.966913 5.872767 4.779278 3.585849 4.861972 20 H 5.971583 5.760617 5.046278 3.854366 5.404005 21 H 5.172528 5.454262 4.532691 2.571333 3.911829 22 H 6.942584 6.958453 5.734935 4.343750 5.604566 11 12 13 14 15 11 C 0.000000 12 H 1.095804 0.000000 13 H 1.094416 1.813123 0.000000 14 H 1.094952 1.815652 1.805579 0.000000 15 H 4.561306 5.517078 4.210592 4.844611 0.000000 16 C 4.795352 5.572670 4.034306 5.372966 2.201643 17 O 4.973447 5.841167 4.095403 5.346191 2.679366 18 O 5.429592 6.041580 4.613243 6.153362 3.306776 19 C 4.777050 5.784452 4.050900 4.854618 2.488912 20 H 5.532084 6.576000 4.927427 5.555390 2.301687 21 H 3.792975 4.841022 3.188073 3.795545 2.319753 22 H 5.265542 6.235512 4.462140 5.244582 3.586442 16 17 18 19 20 16 C 0.000000 17 O 1.383408 0.000000 18 O 1.209245 2.183703 0.000000 19 C 2.462807 1.447013 3.520882 0.000000 20 H 2.841436 2.087129 3.931255 1.093506 0.000000 21 H 2.744102 2.109281 3.862216 1.096710 1.815835 22 H 3.283199 1.990531 4.166996 1.098717 1.803180 21 22 21 H 0.000000 22 H 1.806501 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2292455 0.6359888 0.5372873 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2423972228 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000355 -0.000386 0.000150 Rot= 1.000000 -0.000021 -0.000049 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214730683537 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.50D-05 Max=9.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=6.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.46D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=2.49D-08 NDo= 69 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 0.000058916 0.000053798 0.000194861 2 6 0.000004258 0.000013698 0.000184365 3 6 -0.000100404 0.000023731 0.000046292 4 6 0.000006673 -0.000094542 0.000029654 5 6 0.000067328 0.000016028 0.000025681 6 1 0.000008583 0.000010272 0.000027205 7 1 0.000003873 0.000001545 0.000022534 8 1 -0.000026677 0.000013521 -0.000009448 9 8 -0.000055736 0.000177154 -0.000024743 10 8 0.000333344 -0.000247814 -0.000153948 11 6 0.000362464 -0.000285134 -0.000340373 12 1 0.000034737 -0.000031540 -0.000036437 13 1 0.000036165 -0.000034771 -0.000024312 14 1 0.000027476 -0.000007375 -0.000037669 15 1 0.000017969 -0.000023339 0.000018558 16 6 -0.000195495 0.000135652 -0.000051800 17 8 -0.000157176 0.000064006 0.000120926 18 8 -0.000545983 0.000505221 -0.000446451 19 6 0.000086598 -0.000220649 0.000343719 20 1 0.000019799 -0.000043014 0.000023418 21 1 0.000003614 -0.000012870 0.000045937 22 1 0.000009674 -0.000013577 0.000042032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545983 RMS 0.000161238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 43 Maximum DWI gradient std dev = 0.011346077 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 19.00416 # OF POINTS ALONG THE PATH = 155 # 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 1.960556 1.137583 -1.112542 2 6 0 1.129957 2.069472 -0.634059 3 6 0 -0.001994 1.721443 0.242212 4 6 0 -0.974145 0.897893 -0.166626 5 6 0 1.767425 -0.303528 -0.801592 6 1 0 2.819952 1.357272 -1.748598 7 1 0 1.254507 3.133707 -0.858366 8 1 0 0.028589 2.143294 1.255771 9 8 0 1.196134 -1.151941 -1.446835 10 8 0 2.342918 -0.566830 0.417724 11 6 0 2.182634 -1.909315 0.952430 12 1 0 2.944862 -1.946611 1.738820 13 1 0 1.171984 -1.999225 1.362574 14 1 0 2.360595 -2.658649 0.174132 15 1 0 -1.015294 0.528659 -1.195771 16 6 0 -2.022877 0.415639 0.758662 17 8 0 -2.649149 -0.784580 0.474076 18 8 0 -2.387468 0.942791 1.784083 19 6 0 -2.286936 -1.553085 -0.697251 20 1 0 -2.648182 -1.046418 -1.596464 21 1 0 -1.206328 -1.736245 -0.735059 22 1 0 -2.835199 -2.491069 -0.533661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336884 0.000000 3 C 2.455169 1.473190 0.000000 4 C 3.092681 2.453229 1.338080 0.000000 5 C 1.486873 2.462836 2.884593 3.059869 0.000000 6 H 1.091510 2.146045 3.472654 4.136283 2.182406 7 H 2.132516 1.094725 2.187363 3.231758 3.475758 8 H 3.217585 2.188588 1.098269 2.140026 3.639125 9 O 2.436804 3.323024 3.541853 3.248209 1.209345 10 O 2.322270 3.086683 3.281099 3.672844 1.373772 11 C 3.687413 4.410875 4.296442 4.370121 2.414031 12 H 4.314090 5.005333 4.937450 5.203897 3.246501 13 H 4.072789 4.532395 4.059164 3.916327 2.813104 14 H 4.028267 4.952047 4.977115 4.887290 2.617343 15 H 3.038650 2.700319 2.125395 1.094151 2.931115 16 C 4.459860 3.822983 2.460856 1.479381 4.161488 17 O 5.240366 4.863663 3.652580 2.459035 4.622214 18 O 5.228164 4.414647 2.945191 2.409308 5.049967 19 C 5.045131 4.980168 4.101961 2.830597 4.243833 20 H 5.122939 4.990925 4.247834 2.937207 4.547669 21 H 4.293080 4.466756 3.789602 2.704757 3.301562 22 H 6.041645 6.044094 5.135590 3.883723 5.103065 6 7 8 9 10 6 H 0.000000 7 H 2.529596 0.000000 8 H 4.175616 2.636924 0.000000 9 O 3.003997 4.326255 4.418802 0.000000 10 O 2.936441 4.062883 3.661040 2.265843 0.000000 11 C 4.286295 5.438058 4.599518 2.702456 1.453914 12 H 4.805552 5.950824 5.046316 3.719939 2.002855 13 H 4.864285 5.593423 4.298747 2.934493 2.077398 14 H 4.476106 5.986725 5.446729 2.500734 2.106028 15 H 3.962490 3.471615 3.115573 2.788882 3.883432 16 C 5.534079 4.554550 2.727714 4.205182 4.487945 17 O 6.280038 5.689192 4.043980 4.314052 4.997131 18 O 6.306256 5.004662 2.749119 5.260127 5.149995 19 C 5.971249 5.876546 4.779034 3.585326 4.863271 20 H 5.975062 5.766214 5.047239 3.848674 5.403521 21 H 5.177649 5.457779 4.532025 2.572909 3.910701 22 H 6.947413 6.961985 5.734167 4.344973 5.605419 11 12 13 14 15 11 C 0.000000 12 H 1.095806 0.000000 13 H 1.094402 1.813126 0.000000 14 H 1.094952 1.815658 1.805555 0.000000 15 H 4.559082 5.515580 4.209456 4.840681 0.000000 16 C 4.809291 5.587429 4.050113 5.385885 2.201774 17 O 4.983972 5.851739 4.106806 5.357204 2.680013 18 O 5.450871 6.065018 4.637115 6.173040 3.306645 19 C 4.777594 5.784550 4.050438 4.856040 2.489831 20 H 5.529760 6.573934 4.925182 5.551770 2.303855 21 H 3.789807 4.837015 3.182074 3.794786 2.319169 22 H 5.265506 6.234558 4.460396 5.246459 3.587367 16 17 18 19 20 16 C 0.000000 17 O 1.383376 0.000000 18 O 1.209258 2.183668 0.000000 19 C 2.462780 1.446999 3.520870 0.000000 20 H 2.841696 2.087030 3.931034 1.093524 0.000000 21 H 2.743822 2.109361 3.862435 1.096672 1.815716 22 H 3.283126 1.990541 4.166989 1.098712 1.803203 21 22 21 H 0.000000 22 H 1.806527 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299837 0.6351420 0.5356925 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1409262542 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000361 -0.000382 0.000149 Rot= 1.000000 -0.000021 -0.000049 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214795441284 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.49D-05 Max=9.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.50D-07 Max=7.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.51D-07 Max=9.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.46D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=2.49D-08 NDo= 69 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 0.000055816 0.000049858 0.000190596 2 6 0.000003668 0.000012349 0.000179503 3 6 -0.000097280 0.000022885 0.000045628 4 6 0.000002443 -0.000086359 0.000028308 5 6 0.000062219 0.000013654 0.000028422 6 1 0.000008209 0.000009620 0.000026568 7 1 0.000003768 0.000001374 0.000021894 8 1 -0.000025464 0.000012693 -0.000008815 9 8 -0.000070430 0.000173183 -0.000009932 10 8 0.000333538 -0.000243500 -0.000155233 11 6 0.000359277 -0.000277235 -0.000332715 12 1 0.000034500 -0.000030599 -0.000035917 13 1 0.000035939 -0.000033710 -0.000023547 14 1 0.000026927 -0.000007179 -0.000036616 15 1 0.000016653 -0.000021703 0.000017587 16 6 -0.000191654 0.000133130 -0.000052148 17 8 -0.000149859 0.000062325 0.000113622 18 8 -0.000531876 0.000486789 -0.000439329 19 6 0.000089849 -0.000211140 0.000333597 20 1 0.000019756 -0.000041772 0.000023097 21 1 0.000003834 -0.000011712 0.000044622 22 1 0.000010166 -0.000012950 0.000040806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531876 RMS 0.000157521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 43 Maximum DWI gradient std dev = 0.011381831 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 19.18014 # OF POINTS ALONG THE PATH = 156 # 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 1.961718 1.138676 -1.108484 2 6 0 1.130056 2.069727 -0.630274 3 6 0 -0.004032 1.721943 0.243184 4 6 0 -0.974050 0.896118 -0.166138 5 6 0 1.768693 -0.303123 -0.801036 6 1 0 2.822511 1.359867 -1.742215 7 1 0 1.255552 3.134281 -0.852922 8 1 0 0.022319 2.147256 1.255445 9 8 0 1.194793 -1.149277 -1.446981 10 8 0 2.348407 -0.570674 0.415321 11 6 0 2.190363 -1.915268 0.945406 12 1 0 2.954069 -1.954645 1.730262 13 1 0 1.180569 -2.007838 1.357025 14 1 0 2.367726 -2.661492 0.163990 15 1 0 -1.011055 0.522552 -1.193908 16 6 0 -2.026757 0.418189 0.756944 17 8 0 -2.651614 -0.783584 0.475984 18 8 0 -2.396230 0.950912 1.777742 19 6 0 -2.284919 -1.557721 -0.690213 20 1 0 -2.643974 -1.055980 -1.593080 21 1 0 -1.204032 -1.739806 -0.723974 22 1 0 -2.832669 -2.495452 -0.523527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336862 0.000000 3 C 2.455886 1.473105 0.000000 4 C 3.092828 2.453578 1.338083 0.000000 5 C 1.486798 2.463215 2.886839 3.060051 0.000000 6 H 1.091561 2.145860 3.473075 4.136781 2.182174 7 H 2.132234 1.094805 2.186938 3.232982 3.475882 8 H 3.219730 2.188385 1.098298 2.139859 3.644625 9 O 2.436696 3.321624 3.540868 3.244700 1.209373 10 O 2.322367 3.090204 3.289330 3.678083 1.373745 11 C 3.687454 4.414431 4.305554 4.376407 2.413892 12 H 4.314149 5.009463 4.947633 5.210884 3.246554 13 H 4.073018 4.536346 4.068807 3.923694 2.812325 14 H 4.028066 4.954504 4.984578 4.892141 2.617637 15 H 3.037150 2.701072 2.125528 1.094181 2.926275 16 C 4.461709 3.823273 2.460719 1.479422 4.165697 17 O 5.242943 4.864793 3.652609 2.459256 4.626092 18 O 5.230417 4.414180 2.944821 2.409205 5.056608 19 C 5.047715 4.982371 4.102422 2.830964 4.244769 20 H 5.124817 4.994031 4.249472 2.938621 4.545960 21 H 4.295984 4.468700 3.789340 2.704102 3.302588 22 H 6.044436 6.046110 5.135704 3.883933 5.104493 6 7 8 9 10 6 H 0.000000 7 H 2.528784 0.000000 8 H 4.176963 2.634444 0.000000 9 O 3.005401 4.324982 4.420965 0.000000 10 O 2.933722 4.065645 3.674730 2.265784 0.000000 11 C 4.283623 5.441122 4.615262 2.702113 1.453926 12 H 4.802228 5.954408 5.064208 3.720019 2.002816 13 H 4.862375 5.597399 4.314704 2.932538 2.077520 14 H 4.473452 5.988492 5.460428 2.501558 2.105959 15 H 3.962065 3.474897 3.115583 2.779357 3.882106 16 C 5.536059 4.554380 2.727066 4.206259 4.498512 17 O 6.283377 5.690484 4.043179 4.315828 5.004919 18 O 6.308138 5.002301 2.748348 5.263562 5.165559 19 C 5.975354 5.880161 4.778681 3.584399 4.864584 20 H 5.978379 5.771692 5.048162 3.842679 5.403060 21 H 5.182454 5.461035 4.531146 2.574067 3.909563 22 H 6.951959 6.965339 5.733275 4.345734 5.606225 11 12 13 14 15 11 C 0.000000 12 H 1.095809 0.000000 13 H 1.094388 1.813129 0.000000 14 H 1.094951 1.815665 1.805530 0.000000 15 H 4.557270 5.514480 4.208723 4.837167 0.000000 16 C 4.823343 5.602349 4.066035 5.398843 2.201901 17 O 4.994578 5.862446 4.118331 5.368207 2.680665 18 O 5.472167 6.088532 4.660976 6.192652 3.306495 19 C 4.778205 5.784742 4.050111 4.857477 2.490778 20 H 5.527486 6.571932 4.923036 5.548162 2.305976 21 H 3.786758 4.833139 3.176274 3.794132 2.318694 22 H 5.265476 6.233649 4.458736 5.248272 3.588320 16 17 18 19 20 16 C 0.000000 17 O 1.383345 0.000000 18 O 1.209270 2.183637 0.000000 19 C 2.462749 1.446986 3.520857 0.000000 20 H 2.841962 2.086932 3.930832 1.093541 0.000000 21 H 2.743526 2.109444 3.862626 1.096636 1.815598 22 H 3.283048 1.990552 4.166983 1.098706 1.803227 21 22 21 H 0.000000 22 H 1.806555 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2307528 0.6343033 0.5341163 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0414240766 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000368 -0.000378 0.000148 Rot= 1.000000 -0.000022 -0.000049 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214858678752 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=4.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.47D-05 Max=9.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.49D-07 Max=7.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.52D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.46D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=2.48D-08 NDo= 69 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 0.000052782 0.000045996 0.000186410 2 6 0.000003132 0.000011042 0.000174765 3 6 -0.000094204 0.000022070 0.000045040 4 6 -0.000001690 -0.000078298 0.000026858 5 6 0.000057208 0.000011261 0.000031091 6 1 0.000007843 0.000008983 0.000025934 7 1 0.000003665 0.000001210 0.000021266 8 1 -0.000024277 0.000011897 -0.000008159 9 8 -0.000084671 0.000169275 0.000004713 10 8 0.000333661 -0.000239275 -0.000156653 11 6 0.000356131 -0.000269585 -0.000325277 12 1 0.000034270 -0.000029697 -0.000035432 13 1 0.000035723 -0.000032671 -0.000022784 14 1 0.000026370 -0.000007000 -0.000035596 15 1 0.000015376 -0.000020119 0.000016588 16 6 -0.000187964 0.000130699 -0.000052512 17 8 -0.000142603 0.000060628 0.000106563 18 8 -0.000518328 0.000468937 -0.000432152 19 6 0.000093133 -0.000201879 0.000323645 20 1 0.000019697 -0.000040558 0.000022764 21 1 0.000004065 -0.000010570 0.000043308 22 1 0.000010681 -0.000012346 0.000039621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518328 RMS 0.000153979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 43 Maximum DWI gradient std dev = 0.011408064 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 19.35611 # OF POINTS ALONG THE PATH = 157 # 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 1.962840 1.139713 -1.104423 2 6 0 1.130147 2.069958 -0.626502 3 6 0 -0.006056 1.722434 0.244166 4 6 0 -0.974042 0.894479 -0.165671 5 6 0 1.769882 -0.302748 -0.800411 6 1 0 2.825022 1.362354 -1.735838 7 1 0 1.256595 3.134822 -0.847512 8 1 0 0.016186 2.151052 1.255162 9 8 0 1.193181 -1.146622 -1.446897 10 8 0 2.354031 -0.574542 0.412849 11 6 0 2.198205 -1.921195 0.938377 12 1 0 2.963447 -1.962637 1.721633 13 1 0 1.189300 -2.016376 1.351541 14 1 0 2.374874 -2.664338 0.153875 15 1 0 -1.007032 0.516763 -1.192093 16 6 0 -2.030645 0.420750 0.755188 17 8 0 -2.654016 -0.782591 0.477822 18 8 0 -2.404977 0.958932 1.771357 19 6 0 -2.282783 -1.562263 -0.683228 20 1 0 -2.639681 -1.065474 -1.589701 21 1 0 -1.201609 -1.743149 -0.712957 22 1 0 -2.829939 -2.499782 -0.513468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336841 0.000000 3 C 2.456584 1.473022 0.000000 4 C 3.093003 2.453920 1.338085 0.000000 5 C 1.486724 2.463583 2.889024 3.060289 0.000000 6 H 1.091610 2.145678 3.473483 4.137296 2.181950 7 H 2.131958 1.094883 2.186525 3.234159 3.475999 8 H 3.221787 2.188183 1.098327 2.139695 3.649928 9 O 2.436594 3.320153 3.539682 3.241063 1.209402 10 O 2.322459 3.093789 3.297661 3.683583 1.373719 11 C 3.687490 4.418020 4.314710 4.382932 2.413755 12 H 4.314207 5.013637 4.957883 5.218127 3.246619 13 H 4.073208 4.540296 4.078463 3.931293 2.811494 14 H 4.027889 4.957005 4.992068 4.897196 2.617973 15 H 3.035769 2.701822 2.125661 1.094212 2.921689 16 C 4.463517 3.823553 2.460586 1.479463 4.169814 17 O 5.245389 4.865846 3.652593 2.459464 4.629795 18 O 5.232649 4.413752 2.944498 2.409109 5.063129 19 C 5.050088 4.984410 4.102777 2.831299 4.245492 20 H 5.126552 4.997028 4.251056 2.940005 4.544115 21 H 4.298590 4.470386 3.788892 2.703404 3.303357 22 H 6.046973 6.047940 5.135701 3.884112 5.105649 6 7 8 9 10 6 H 0.000000 7 H 2.527989 0.000000 8 H 4.178240 2.632044 0.000000 9 O 3.006885 4.323662 4.422793 0.000000 10 O 2.930914 4.068447 3.688344 2.265724 0.000000 11 C 4.280890 5.444202 4.630849 2.701771 1.453938 12 H 4.798836 5.958014 5.081966 3.720122 2.002775 13 H 4.860382 5.601358 4.330467 2.930485 2.077649 14 H 4.470782 5.990290 5.473959 2.502465 2.105884 15 H 3.961733 3.478071 3.115595 2.769966 3.881177 16 C 5.537990 4.554205 2.726433 4.207005 4.509234 17 O 6.286568 5.691706 4.042338 4.317173 5.012788 18 O 6.309997 5.000008 2.747661 5.266617 5.181240 19 C 5.979218 5.883604 4.778214 3.583053 4.865904 20 H 5.981529 5.777049 5.049051 3.836379 5.402627 21 H 5.186926 5.464017 4.530047 2.574788 3.908409 22 H 6.956211 6.968508 5.732254 4.346012 5.606974 11 12 13 14 15 11 C 0.000000 12 H 1.095811 0.000000 13 H 1.094374 1.813133 0.000000 14 H 1.094950 1.815672 1.805504 0.000000 15 H 4.555884 5.513794 4.208413 4.834079 0.000000 16 C 4.837503 5.617428 4.082067 5.411834 2.202023 17 O 5.005255 5.873284 4.129974 5.379187 2.681322 18 O 5.493475 6.112120 4.684819 6.212190 3.306326 19 C 4.778879 5.785031 4.049921 4.858917 2.491753 20 H 5.525267 6.569998 4.920997 5.544564 2.308053 21 H 3.783827 4.829399 3.170687 3.793576 2.318326 22 H 5.265439 6.232778 4.457154 5.250001 3.589298 16 17 18 19 20 16 C 0.000000 17 O 1.383313 0.000000 18 O 1.209281 2.183610 0.000000 19 C 2.462714 1.446976 3.520844 0.000000 20 H 2.842233 2.086834 3.930650 1.093558 0.000000 21 H 2.743212 2.109529 3.862791 1.096604 1.815482 22 H 3.282966 1.990565 4.166979 1.098699 1.803251 21 22 21 H 0.000000 22 H 1.806584 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2315538 0.6334733 0.5325595 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9439872225 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000374 -0.000373 0.000146 Rot= 1.000000 -0.000022 -0.000050 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214920465243 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.46D-05 Max=9.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=3.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=7.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.47D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=2.48D-08 NDo= 69 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 0.000049824 0.000042233 0.000182303 2 6 0.000002628 0.000009784 0.000170157 3 6 -0.000091183 0.000021300 0.000044509 4 6 -0.000005714 -0.000070391 0.000025324 5 6 0.000052293 0.000008838 0.000033690 6 1 0.000007493 0.000008366 0.000025307 7 1 0.000003570 0.000001054 0.000020656 8 1 -0.000023116 0.000011134 -0.000007485 9 8 -0.000098456 0.000165446 0.000019201 10 8 0.000333702 -0.000235154 -0.000158216 11 6 0.000353027 -0.000262196 -0.000318071 12 1 0.000034047 -0.000028827 -0.000034982 13 1 0.000035520 -0.000031660 -0.000022024 14 1 0.000025806 -0.000006837 -0.000034610 15 1 0.000014139 -0.000018583 0.000015568 16 6 -0.000184380 0.000128336 -0.000052896 17 8 -0.000135434 0.000058923 0.000099753 18 8 -0.000505354 0.000451685 -0.000424954 19 6 0.000096442 -0.000192868 0.000313877 20 1 0.000019620 -0.000039373 0.000022421 21 1 0.000004306 -0.000009443 0.000041995 22 1 0.000011218 -0.000011766 0.000038475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505354 RMS 0.000150616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 45 Maximum DWI gradient std dev = 0.011426434 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 19.53208 # OF POINTS ALONG THE PATH = 158 # 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 1.963921 1.140690 -1.100362 2 6 0 1.130228 2.070167 -0.622745 3 6 0 -0.008065 1.722915 0.245161 4 6 0 -0.974121 0.892982 -0.165227 5 6 0 1.770991 -0.302405 -0.799717 6 1 0 2.827486 1.364730 -1.729472 7 1 0 1.257638 3.135329 -0.842139 8 1 0 0.010198 2.154678 1.254928 9 8 0 1.191294 -1.143979 -1.446577 10 8 0 2.359790 -0.578434 0.410305 11 6 0 2.206157 -1.927093 0.931346 12 1 0 2.972995 -1.970584 1.712931 13 1 0 1.198176 -2.024835 1.346130 14 1 0 2.382031 -2.667186 0.143792 15 1 0 -1.003232 0.511301 -1.190333 16 6 0 -2.034541 0.423323 0.753395 17 8 0 -2.656351 -0.781603 0.479587 18 8 0 -2.413706 0.966845 1.764931 19 6 0 -2.280524 -1.566709 -0.676301 20 1 0 -2.635309 -1.074894 -1.586329 21 1 0 -1.199057 -1.746266 -0.702024 22 1 0 -2.826998 -2.504058 -0.503486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336820 0.000000 3 C 2.457264 1.472941 0.000000 4 C 3.093206 2.454256 1.338085 0.000000 5 C 1.486652 2.463939 2.891148 3.060583 0.000000 6 H 1.091659 2.145500 3.473877 4.137828 2.181735 7 H 2.131689 1.094959 2.186123 3.235286 3.476111 8 H 3.223755 2.187982 1.098354 2.139532 3.655027 9 O 2.436500 3.318609 3.538293 3.237296 1.209431 10 O 2.322545 3.097435 3.306088 3.689345 1.373693 11 C 3.687520 4.421641 4.323909 4.389699 2.413620 12 H 4.314264 5.017852 4.968199 5.225630 3.246696 13 H 4.073357 4.544241 4.088127 3.939127 2.810612 14 H 4.027736 4.959547 4.999582 4.902453 2.618352 15 H 3.034505 2.702567 2.125796 1.094244 2.917364 16 C 4.465280 3.823823 2.460457 1.479506 4.173837 17 O 5.247701 4.866818 3.652531 2.459658 4.633315 18 O 5.234858 4.413365 2.944223 2.409018 5.069527 19 C 5.052242 4.986278 4.103022 2.831601 4.245994 20 H 5.128147 4.999917 4.252587 2.941362 4.542133 21 H 4.300885 4.471802 3.788250 2.702661 3.303855 22 H 6.049244 6.049579 5.135578 3.884257 5.106518 6 7 8 9 10 6 H 0.000000 7 H 2.527213 0.000000 8 H 4.179447 2.629728 0.000000 9 O 3.008450 4.322293 4.424280 0.000000 10 O 2.928015 4.071288 3.701874 2.265665 0.000000 11 C 4.278095 5.447297 4.646267 2.701432 1.453949 12 H 4.795376 5.961642 5.099581 3.720246 2.002732 13 H 4.858305 5.605296 4.346026 2.928339 2.077785 14 H 4.468098 5.992120 5.487312 2.503456 2.105804 15 H 3.961491 3.481133 3.115610 2.760716 3.880655 16 C 5.539872 4.554025 2.725818 4.207413 4.520108 17 O 6.289607 5.692857 4.041458 4.318078 5.020732 18 O 6.311835 4.997789 2.747064 5.269287 5.197034 19 C 5.982831 5.886871 4.777633 3.581277 4.867229 20 H 5.984512 5.782285 5.049909 3.829777 5.402225 21 H 5.191049 5.466712 4.528722 2.575050 3.907237 22 H 6.960154 6.971486 5.731102 4.345791 5.607657 11 12 13 14 15 11 C 0.000000 12 H 1.095814 0.000000 13 H 1.094360 1.813138 0.000000 14 H 1.094948 1.815680 1.805476 0.000000 15 H 4.554938 5.513536 4.208542 4.831426 0.000000 16 C 4.851767 5.632665 4.098203 5.424847 2.202139 17 O 5.015996 5.884246 4.141727 5.390128 2.681984 18 O 5.514787 6.135776 4.708634 6.231642 3.306137 19 C 4.779614 5.785414 4.049872 4.860352 2.492756 20 H 5.523108 6.568139 4.919076 5.540976 2.310087 21 H 3.781015 4.825800 3.165321 3.793111 2.318060 22 H 5.265385 6.231936 4.455644 5.251625 3.590303 16 17 18 19 20 16 C 0.000000 17 O 1.383280 0.000000 18 O 1.209292 2.183587 0.000000 19 C 2.462675 1.446968 3.520830 0.000000 20 H 2.842513 2.086737 3.930489 1.093574 0.000000 21 H 2.742881 2.109618 3.862927 1.096574 1.815366 22 H 3.282880 1.990579 4.166977 1.098691 1.803276 21 22 21 H 0.000000 22 H 1.806615 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2323879 0.6326524 0.5310227 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8487160833 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000381 -0.000368 0.000144 Rot= 1.000000 -0.000023 -0.000050 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.214980871850 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.45D-05 Max=9.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=7.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.47D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=2.48D-08 NDo= 69 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 0.000046942 0.000038556 0.000178290 2 6 0.000002162 0.000008580 0.000165681 3 6 -0.000088234 0.000020573 0.000044034 4 6 -0.000009604 -0.000062645 0.000023714 5 6 0.000047486 0.000006404 0.000036230 6 1 0.000007154 0.000007766 0.000024690 7 1 0.000003479 0.000000905 0.000020060 8 1 -0.000021987 0.000010406 -0.000006800 9 8 -0.000111777 0.000161709 0.000033527 10 8 0.000333657 -0.000231147 -0.000159924 11 6 0.000349973 -0.000255070 -0.000311112 12 1 0.000033829 -0.000027995 -0.000034569 13 1 0.000035330 -0.000030677 -0.000021270 14 1 0.000025236 -0.000006690 -0.000033658 15 1 0.000012944 -0.000017099 0.000014537 16 6 -0.000180918 0.000126054 -0.000053299 17 8 -0.000128349 0.000057214 0.000093202 18 8 -0.000492945 0.000435034 -0.000417762 19 6 0.000099766 -0.000184120 0.000304306 20 1 0.000019527 -0.000038217 0.000022067 21 1 0.000004554 -0.000008337 0.000040686 22 1 0.000011773 -0.000011205 0.000037371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492945 RMS 0.000147436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 45 Maximum DWI gradient std dev = 0.011439482 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 19.70805 # OF POINTS ALONG THE PATH = 159 # 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 1.964960 1.141607 -1.096303 2 6 0 1.130302 2.070353 -0.619005 3 6 0 -0.010057 1.723387 0.246168 4 6 0 -0.974288 0.891629 -0.164808 5 6 0 1.772017 -0.302096 -0.798953 6 1 0 2.829899 1.366992 -1.723123 7 1 0 1.258679 3.135801 -0.836806 8 1 0 0.004361 2.158131 1.254746 9 8 0 1.189129 -1.141350 -1.446014 10 8 0 2.365682 -0.582347 0.407688 11 6 0 2.214215 -1.932960 0.924316 12 1 0 2.982714 -1.978483 1.704156 13 1 0 1.207196 -2.033208 1.340799 14 1 0 2.389186 -2.670039 0.133743 15 1 0 -0.999658 0.506177 -1.188638 16 6 0 -2.038443 0.425906 0.751565 17 8 0 -2.658615 -0.780621 0.481279 18 8 0 -2.422416 0.974647 1.758470 19 6 0 -2.278139 -1.571053 -0.669440 20 1 0 -2.630862 -1.084234 -1.582967 21 1 0 -1.196370 -1.749145 -0.691189 22 1 0 -2.823836 -2.508281 -0.493588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336801 0.000000 3 C 2.457923 1.472863 0.000000 4 C 3.093436 2.454584 1.338083 0.000000 5 C 1.486581 2.464284 2.893207 3.060932 0.000000 6 H 1.091705 2.145326 3.474258 4.138375 2.181527 7 H 2.131427 1.095033 2.185735 3.236361 3.476217 8 H 3.225632 2.187782 1.098380 2.139373 3.659918 9 O 2.436412 3.316992 3.536700 3.233398 1.209460 10 O 2.322625 3.101142 3.314609 3.695370 1.373667 11 C 3.687545 4.425293 4.333144 4.396708 2.413485 12 H 4.314320 5.022109 4.978579 5.233396 3.246785 13 H 4.073466 4.548181 4.097795 3.947201 2.809681 14 H 4.027608 4.962130 5.007115 4.907908 2.618773 15 H 3.033357 2.703304 2.125930 1.094277 2.913304 16 C 4.466999 3.824083 2.460333 1.479549 4.177762 17 O 5.249873 4.867707 3.652423 2.459839 4.636645 18 O 5.237048 4.413022 2.944002 2.408935 5.075800 19 C 5.054169 4.987971 4.103154 2.831869 4.246268 20 H 5.129600 5.002699 4.254068 2.942694 4.540018 21 H 4.302856 4.472938 3.787408 2.701866 3.304071 22 H 6.051241 6.051018 5.135330 3.884367 5.107089 6 7 8 9 10 6 H 0.000000 7 H 2.526455 0.000000 8 H 4.180582 2.627497 0.000000 9 O 3.010098 4.320878 4.425421 0.000000 10 O 2.925026 4.074169 3.715315 2.265606 0.000000 11 C 4.275240 5.450407 4.661508 2.701095 1.453960 12 H 4.791847 5.965290 5.117043 3.720391 2.002686 13 H 4.856144 5.609213 4.361369 2.926101 2.077928 14 H 4.465400 5.993980 5.500478 2.504528 2.105720 15 H 3.961335 3.484077 3.115627 2.751613 3.880548 16 C 5.541703 4.553841 2.725224 4.207477 4.531131 17 O 6.292488 5.693936 4.040539 4.318532 5.028746 18 O 6.313654 4.995648 2.746565 5.271566 5.212938 19 C 5.986185 5.889955 4.776936 3.579059 4.868554 20 H 5.987325 5.787399 5.050738 3.822872 5.401857 21 H 5.194808 5.469110 4.527165 2.574836 3.906042 22 H 6.963778 6.974266 5.729814 4.345055 5.608263 11 12 13 14 15 11 C 0.000000 12 H 1.095817 0.000000 13 H 1.094347 1.813144 0.000000 14 H 1.094946 1.815688 1.805447 0.000000 15 H 4.554441 5.513717 4.209124 4.829213 0.000000 16 C 4.866127 5.648056 4.114439 5.437874 2.202250 17 O 5.026792 5.895328 4.153581 5.401016 2.682650 18 O 5.536093 6.159493 4.732411 6.250998 3.305926 19 C 4.780406 5.785891 4.049964 4.861769 2.493786 20 H 5.521012 6.566361 4.917281 5.537396 2.312084 21 H 3.778324 4.822346 3.160189 3.792726 2.317893 22 H 5.265302 6.231115 4.454199 5.253123 3.591333 16 17 18 19 20 16 C 0.000000 17 O 1.383248 0.000000 18 O 1.209301 2.183569 0.000000 19 C 2.462632 1.446962 3.520817 0.000000 20 H 2.842802 2.086639 3.930349 1.093590 0.000000 21 H 2.742530 2.109711 3.863037 1.096546 1.815252 22 H 3.282789 1.990596 4.166976 1.098683 1.803301 21 22 21 H 0.000000 22 H 1.806648 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2332562 0.6318414 0.5295066 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7557116855 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000387 -0.000363 0.000142 Rot= 1.000000 -0.000023 -0.000050 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215039971181 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=4.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.44D-05 Max=9.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=3.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.46D-07 Max=7.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.47D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=2.47D-08 NDo= 69 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 0.000044142 0.000034998 0.000174375 2 6 0.000001726 0.000007432 0.000161337 3 6 -0.000085369 0.000019909 0.000043600 4 6 -0.000013358 -0.000055098 0.000022053 5 6 0.000042769 0.000003932 0.000038696 6 1 0.000006833 0.000007186 0.000024086 7 1 0.000003399 0.000000764 0.000019484 8 1 -0.000020892 0.000009714 -0.000006113 9 8 -0.000124611 0.000158092 0.000047700 10 8 0.000333528 -0.000227260 -0.000161770 11 6 0.000346968 -0.000248221 -0.000304407 12 1 0.000033615 -0.000027195 -0.000034192 13 1 0.000035154 -0.000029726 -0.000020526 14 1 0.000024663 -0.000006556 -0.000032742 15 1 0.000011798 -0.000015665 0.000013503 16 6 -0.000177552 0.000123833 -0.000053728 17 8 -0.000121370 0.000055508 0.000086909 18 8 -0.000481100 0.000419000 -0.000410613 19 6 0.000103083 -0.000175637 0.000294951 20 1 0.000019420 -0.000037093 0.000021705 21 1 0.000004810 -0.000007252 0.000039386 22 1 0.000012346 -0.000010665 0.000036305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481100 RMS 0.000144440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.011450340 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 19.88402 # OF POINTS ALONG THE PATH = 160 # 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 1.965955 1.142462 -1.092249 2 6 0 1.130367 2.070515 -0.615284 3 6 0 -0.012029 1.723851 0.247188 4 6 0 -0.974544 0.890423 -0.164419 5 6 0 1.772958 -0.301821 -0.798116 6 1 0 2.832258 1.369136 -1.716795 7 1 0 1.259720 3.136239 -0.831518 8 1 0 -0.001318 2.161409 1.254622 9 8 0 1.186685 -1.138738 -1.445201 10 8 0 2.371704 -0.586281 0.404996 11 6 0 2.222374 -1.938793 0.917290 12 1 0 2.992602 -1.986333 1.695306 13 1 0 1.216356 -2.041488 1.335558 14 1 0 2.396329 -2.672897 0.123734 15 1 0 -0.996313 0.501395 -1.187015 16 6 0 -2.042350 0.428499 0.749699 17 8 0 -2.660803 -0.779648 0.482896 18 8 0 -2.431103 0.982333 1.751980 19 6 0 -2.275627 -1.575293 -0.662649 20 1 0 -2.626347 -1.093491 -1.579620 21 1 0 -1.193547 -1.751777 -0.680467 22 1 0 -2.820444 -2.512449 -0.483777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336782 0.000000 3 C 2.458562 1.472788 0.000000 4 C 3.093692 2.454903 1.338080 0.000000 5 C 1.486511 2.464616 2.895200 3.061337 0.000000 6 H 1.091751 2.145156 3.474626 4.138935 2.181327 7 H 2.131172 1.095105 2.185358 3.237382 3.476318 8 H 3.227417 2.187584 1.098405 2.139217 3.664599 9 O 2.436332 3.315304 3.534899 3.229367 1.209490 10 O 2.322698 3.104909 3.323221 3.701657 1.373642 11 C 3.687564 4.428975 4.342414 4.403958 2.413352 12 H 4.314374 5.026407 4.989020 5.241427 3.246886 13 H 4.073534 4.552115 4.107463 3.955512 2.808702 14 H 4.027505 4.964752 5.014660 4.913560 2.619236 15 H 3.032323 2.704031 2.126065 1.094312 2.909512 16 C 4.468672 3.824334 2.460214 1.479593 4.181587 17 O 5.251903 4.868511 3.652269 2.460005 4.639778 18 O 5.239218 4.412726 2.943835 2.408858 5.081945 19 C 5.055865 4.989484 4.103173 2.832103 4.246306 20 H 5.130912 5.005375 4.255502 2.944004 4.537771 21 H 4.304491 4.473784 3.786360 2.701017 3.303992 22 H 6.052953 6.052253 5.134953 3.884441 5.107351 6 7 8 9 10 6 H 0.000000 7 H 2.525717 0.000000 8 H 4.181647 2.625355 0.000000 9 O 3.011828 4.319418 4.426213 0.000000 10 O 2.921945 4.077086 3.728659 2.265548 0.000000 11 C 4.272324 5.453529 4.676564 2.700760 1.453971 12 H 4.788247 5.968958 5.134347 3.720556 2.002638 13 H 4.853901 5.613105 4.376485 2.923774 2.078076 14 H 4.462691 5.995868 5.513450 2.505681 2.105630 15 H 3.961263 3.486899 3.115646 2.742658 3.880860 16 C 5.543482 4.553654 2.724653 4.207194 4.542297 17 O 6.295208 5.694941 4.039583 4.318526 5.036823 18 O 6.315456 4.993590 2.746168 5.273452 5.228945 19 C 5.989272 5.892853 4.776122 3.576390 4.869876 20 H 5.989968 5.792390 5.051541 3.815668 5.401525 21 H 5.198191 5.471201 4.525373 2.574129 3.904821 22 H 6.967072 6.976843 5.728390 4.343789 5.608783 11 12 13 14 15 11 C 0.000000 12 H 1.095819 0.000000 13 H 1.094334 1.813150 0.000000 14 H 1.094943 1.815696 1.805417 0.000000 15 H 4.554401 5.514346 4.210170 4.827443 0.000000 16 C 4.880577 5.663596 4.130766 5.450904 2.202355 17 O 5.037632 5.906523 4.165529 5.411836 2.683319 18 O 5.557386 6.183265 4.756139 6.270246 3.305694 19 C 4.781251 5.786462 4.050199 4.863158 2.494841 20 H 5.518985 6.564670 4.915620 5.533824 2.314046 21 H 3.775754 4.819041 3.155300 3.792415 2.317817 22 H 5.265177 6.230306 4.452813 5.254478 3.592388 16 17 18 19 20 16 C 0.000000 17 O 1.383216 0.000000 18 O 1.209309 2.183555 0.000000 19 C 2.462585 1.446958 3.520804 0.000000 20 H 2.843102 2.086542 3.930232 1.093605 0.000000 21 H 2.742160 2.109808 3.863121 1.096522 1.815140 22 H 3.282693 1.990614 4.166978 1.098674 1.803327 21 22 21 H 0.000000 22 H 1.806683 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341598 0.6310407 0.5280119 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.6650746780 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000393 -0.000357 0.000140 Rot= 1.000000 -0.000024 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215097836910 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=4.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.43D-05 Max=9.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=7.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.47D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.47D-08 NDo= 69 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 0.000041425 0.000031537 0.000170577 2 6 0.000001323 0.000006343 0.000157131 3 6 -0.000082603 0.000019305 0.000043203 4 6 -0.000016949 -0.000047750 0.000020340 5 6 0.000038161 0.000001455 0.000041099 6 1 0.000006524 0.000006624 0.000023494 7 1 0.000003324 0.000000631 0.000018923 8 1 -0.000019837 0.000009056 -0.000005430 9 8 -0.000136952 0.000154606 0.000061708 10 8 0.000333314 -0.000223501 -0.000163751 11 6 0.000344015 -0.000241652 -0.000297973 12 1 0.000033405 -0.000026433 -0.000033853 13 1 0.000034993 -0.000028805 -0.000019795 14 1 0.000024088 -0.000006436 -0.000031861 15 1 0.000010701 -0.000014286 0.000012475 16 6 -0.000174301 0.000121678 -0.000054178 17 8 -0.000114503 0.000053812 0.000080886 18 8 -0.000469807 0.000403584 -0.000403529 19 6 0.000106380 -0.000167433 0.000285822 20 1 0.000019299 -0.000036000 0.000021333 21 1 0.000005069 -0.000006193 0.000038096 22 1 0.000012930 -0.000010141 0.000035282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469807 RMS 0.000141632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.011461066 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 20.05999 # OF POINTS ALONG THE PATH = 161 # 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 1.966906 1.143254 -1.088203 2 6 0 1.130424 2.070655 -0.611586 3 6 0 -0.013982 1.724307 0.248220 4 6 0 -0.974890 0.889369 -0.164062 5 6 0 1.773812 -0.301581 -0.797206 6 1 0 2.834564 1.371161 -1.710492 7 1 0 1.260760 3.136642 -0.826278 8 1 0 -0.006836 2.164510 1.254559 9 8 0 1.183960 -1.136147 -1.444133 10 8 0 2.377852 -0.590234 0.402227 11 6 0 2.230631 -1.944590 0.910270 12 1 0 3.002656 -1.994130 1.686381 13 1 0 1.225653 -2.049670 1.330411 14 1 0 2.403450 -2.675759 0.113766 15 1 0 -0.993200 0.496961 -1.185472 16 6 0 -2.046258 0.431100 0.747797 17 8 0 -2.662912 -0.778683 0.484438 18 8 0 -2.439765 0.989900 1.745465 19 6 0 -2.272986 -1.579423 -0.655937 20 1 0 -2.621769 -1.102657 -1.576289 21 1 0 -1.190586 -1.754156 -0.669872 22 1 0 -2.816817 -2.516562 -0.474059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336765 0.000000 3 C 2.459181 1.472715 0.000000 4 C 3.093972 2.455212 1.338074 0.000000 5 C 1.486443 2.464935 2.897127 3.061796 0.000000 6 H 1.091794 2.144989 3.474980 4.139506 2.181135 7 H 2.130926 1.095175 2.184995 3.238348 3.476412 8 H 3.229111 2.187388 1.098429 2.139065 3.669067 9 O 2.436259 3.313545 3.532892 3.225202 1.209520 10 O 2.322765 3.108733 3.331920 3.708205 1.373617 11 C 3.687578 4.432685 4.351713 4.411448 2.413222 12 H 4.314427 5.030744 4.999519 5.249722 3.246997 13 H 4.073563 4.556040 4.117127 3.964062 2.807677 14 H 4.027426 4.967412 5.022215 4.919401 2.619740 15 H 3.031401 2.704744 2.126199 1.094348 2.905990 16 C 4.470297 3.824575 2.460103 1.479638 4.185307 17 O 5.253785 4.869230 3.652066 2.460156 4.642710 18 O 5.241369 4.412480 2.943726 2.408788 5.087960 19 C 5.057322 4.990815 4.103076 2.832300 4.246105 20 H 5.132084 5.007945 4.256890 2.945295 4.535397 21 H 4.305780 4.474334 3.785101 2.700109 3.303610 22 H 6.054374 6.053280 5.134447 3.884477 5.107293 6 7 8 9 10 6 H 0.000000 7 H 2.524998 0.000000 8 H 4.182641 2.623303 0.000000 9 O 3.013641 4.317912 4.426655 0.000000 10 O 2.918773 4.080039 3.741901 2.265490 0.000000 11 C 4.269349 5.456663 4.691428 2.700429 1.453982 12 H 4.784578 5.972644 5.151486 3.720741 2.002588 13 H 4.851574 5.616972 4.391366 2.921363 2.078231 14 H 4.459971 5.997785 5.526219 2.506913 2.105536 15 H 3.961269 3.489596 3.115668 2.733857 3.881594 16 C 5.545208 4.553465 2.724108 4.206558 4.553603 17 O 6.297761 5.695871 4.038590 4.318054 5.044955 18 O 6.317242 4.991618 2.745878 5.274941 5.245050 19 C 5.992086 5.895561 4.775192 3.573265 4.871190 20 H 5.992442 5.797258 5.052322 3.808170 5.401233 21 H 5.201185 5.472975 4.523344 2.572913 3.903570 22 H 6.970026 6.979213 5.726828 4.341982 5.609207 11 12 13 14 15 11 C 0.000000 12 H 1.095822 0.000000 13 H 1.094322 1.813157 0.000000 14 H 1.094939 1.815705 1.805386 0.000000 15 H 4.554821 5.515428 4.211687 4.826117 0.000000 16 C 4.895108 5.679280 4.147175 5.463925 2.202453 17 O 5.048507 5.917823 4.177561 5.422575 2.683990 18 O 5.578654 6.207083 4.779806 6.289375 3.305440 19 C 4.782145 5.787126 4.050578 4.864509 2.495922 20 H 5.517029 6.563071 4.914102 5.530259 2.315977 21 H 3.773305 4.815889 3.150662 3.792168 2.317828 22 H 5.265002 6.229503 4.451479 5.255671 3.593467 16 17 18 19 20 16 C 0.000000 17 O 1.383183 0.000000 18 O 1.209317 2.183545 0.000000 19 C 2.462535 1.446956 3.520791 0.000000 20 H 2.843413 2.086444 3.930136 1.093620 0.000000 21 H 2.741770 2.109911 3.863178 1.096501 1.815028 22 H 3.282592 1.990635 4.166981 1.098664 1.803353 21 22 21 H 0.000000 22 H 1.806720 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2350997 0.6302511 0.5265392 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5769010959 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000399 -0.000351 0.000137 Rot= 1.000000 -0.000025 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215154543322 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.42D-05 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.61D-06 Max=3.24D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.44D-07 Max=7.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.02D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.47D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.47D-08 NDo= 69 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 0.000038792 0.000028185 0.000166900 2 6 0.000000948 0.000005315 0.000153066 3 6 -0.000079944 0.000018762 0.000042830 4 6 -0.000020372 -0.000040621 0.000018589 5 6 0.000033670 -0.000001026 0.000043438 6 1 0.000006230 0.000006082 0.000022918 7 1 0.000003255 0.000000506 0.000018379 8 1 -0.000018825 0.000008433 -0.000004759 9 8 -0.000148780 0.000151262 0.000075547 10 8 0.000333016 -0.000219880 -0.000165862 11 6 0.000341119 -0.000235366 -0.000291818 12 1 0.000033196 -0.000025706 -0.000033552 13 1 0.000034846 -0.000027918 -0.000019078 14 1 0.000023511 -0.000006328 -0.000031015 15 1 0.000009658 -0.000012962 0.000011464 16 6 -0.000171153 0.000119587 -0.000054652 17 8 -0.000107764 0.000052133 0.000075137 18 8 -0.000459059 0.000388790 -0.000396539 19 6 0.000109637 -0.000159512 0.000276936 20 1 0.000019166 -0.000034940 0.000020954 21 1 0.000005330 -0.000005163 0.000036820 22 1 0.000013524 -0.000009633 0.000034299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459059 RMS 0.000139009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.011475090 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 20.23596 # OF POINTS ALONG THE PATH = 162 # 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 1.967812 1.143982 -1.084168 2 6 0 1.130474 2.070773 -0.607912 3 6 0 -0.015914 1.724757 0.249265 4 6 0 -0.975324 0.888466 -0.163738 5 6 0 1.774579 -0.301376 -0.796223 6 1 0 2.836814 1.373064 -1.704220 7 1 0 1.261801 3.137011 -0.821090 8 1 0 -0.012189 2.167437 1.254559 9 8 0 1.180956 -1.133577 -1.442806 10 8 0 2.384123 -0.594203 0.399380 11 6 0 2.238978 -1.950349 0.903258 12 1 0 3.012871 -2.001874 1.677381 13 1 0 1.235083 -2.057748 1.325367 14 1 0 2.410539 -2.678627 0.103845 15 1 0 -0.990320 0.492877 -1.184015 16 6 0 -2.050167 0.433710 0.745861 17 8 0 -2.664937 -0.777730 0.485905 18 8 0 -2.448400 0.997343 1.738932 19 6 0 -2.270215 -1.583441 -0.649307 20 1 0 -2.617135 -1.111727 -1.572977 21 1 0 -1.187485 -1.756273 -0.659419 22 1 0 -2.812949 -2.520618 -0.464437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336748 0.000000 3 C 2.459779 1.472645 0.000000 4 C 3.094274 2.455509 1.338067 0.000000 5 C 1.486376 2.465243 2.898987 3.062308 0.000000 6 H 1.091836 2.144827 3.475320 4.140086 2.180952 7 H 2.130686 1.095242 2.184645 3.239258 3.476502 8 H 3.230713 2.187195 1.098451 2.138917 3.673321 9 O 2.436194 3.311715 3.530677 3.220904 1.209552 10 O 2.322825 3.112614 3.340701 3.715009 1.373593 11 C 3.687585 4.436422 4.361038 4.419173 2.413093 12 H 4.314477 5.035120 5.010073 5.258278 3.247118 13 H 4.073552 4.559955 4.126782 3.972847 2.806607 14 H 4.027372 4.970107 5.029773 4.925426 2.620285 15 H 3.030586 2.705442 2.126332 1.094385 2.902737 16 C 4.471874 3.824808 2.460000 1.479683 4.188921 17 O 5.255518 4.869861 3.651817 2.460292 4.645435 18 O 5.243503 4.412286 2.943676 2.408726 5.093842 19 C 5.058539 4.991961 4.102862 2.832462 4.245660 20 H 5.133118 5.010412 4.258235 2.946569 4.532898 21 H 4.306715 4.474580 3.783631 2.699140 3.302917 22 H 6.055497 6.054093 5.133809 3.884474 5.106910 6 7 8 9 10 6 H 0.000000 7 H 2.524300 0.000000 8 H 4.183565 2.621344 0.000000 9 O 3.015535 4.316363 4.426745 0.000000 10 O 2.915511 4.083027 3.755036 2.265432 0.000000 11 C 4.266313 5.459807 4.706095 2.700100 1.453992 12 H 4.780840 5.976348 5.168454 3.720943 2.002535 13 H 4.849166 5.620810 4.406006 2.918870 2.078391 14 H 4.457243 5.999729 5.538781 2.508223 2.105437 15 H 3.961350 3.492164 3.115692 2.725209 3.882749 16 C 5.546879 4.553274 2.723590 4.205569 4.565039 17 O 6.300145 5.696727 4.037563 4.317111 5.053135 18 O 6.319014 4.989737 2.745699 5.276031 5.261244 19 C 5.994623 5.898077 4.774146 3.569678 4.872493 20 H 5.994745 5.802004 5.053081 3.800385 5.400982 21 H 5.203781 5.474429 4.521077 2.571179 3.902287 22 H 6.972635 6.981372 5.725126 4.339628 5.609529 11 12 13 14 15 11 C 0.000000 12 H 1.095825 0.000000 13 H 1.094310 1.813165 0.000000 14 H 1.094935 1.815714 1.805354 0.000000 15 H 4.555702 5.516965 4.213680 4.825231 0.000000 16 C 4.909712 5.695099 4.163659 5.476927 2.202544 17 O 5.059407 5.929220 4.189666 5.433216 2.684663 18 O 5.599888 6.230937 4.803401 6.308372 3.305163 19 C 4.783084 5.787880 4.051101 4.865812 2.497026 20 H 5.515148 6.561567 4.912733 5.526700 2.317881 21 H 3.770977 4.812894 3.146284 3.791976 2.317919 22 H 5.264766 6.228697 4.450193 5.256685 3.594568 16 17 18 19 20 16 C 0.000000 17 O 1.383150 0.000000 18 O 1.209323 2.183541 0.000000 19 C 2.462481 1.446956 3.520779 0.000000 20 H 2.843737 2.086345 3.930063 1.093634 0.000000 21 H 2.741361 2.110019 3.863211 1.096484 1.814919 22 H 3.282485 1.990657 4.166987 1.098653 1.803380 21 22 21 H 0.000000 22 H 1.806758 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360768 0.6294730 0.5250891 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4912802977 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000405 -0.000345 0.000134 Rot= 1.000000 -0.000025 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215210164792 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.41D-05 Max=9.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=7.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.46D-08 NDo= 69 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 0.000036252 0.000024948 0.000163359 2 6 0.000000599 0.000004348 0.000149138 3 6 -0.000077407 0.000018284 0.000042474 4 6 -0.000023619 -0.000033730 0.000016813 5 6 0.000029298 -0.000003503 0.000045720 6 1 0.000005952 0.000005561 0.000022359 7 1 0.000003193 0.000000389 0.000017852 8 1 -0.000017856 0.000007845 -0.000004106 9 8 -0.000160072 0.000148072 0.000089202 10 8 0.000332636 -0.000216395 -0.000168098 11 6 0.000338278 -0.000229369 -0.000285954 12 1 0.000032989 -0.000025017 -0.000033288 13 1 0.000034716 -0.000027062 -0.000018381 14 1 0.000022935 -0.000006232 -0.000030203 15 1 0.000008668 -0.000011693 0.000010476 16 6 -0.000168107 0.000117556 -0.000055150 17 8 -0.000101172 0.000050479 0.000069665 18 8 -0.000448842 0.000374619 -0.000389670 19 6 0.000112831 -0.000151881 0.000268303 20 1 0.000019020 -0.000033913 0.000020568 21 1 0.000005587 -0.000004165 0.000035563 22 1 0.000014121 -0.000009139 0.000033358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448842 RMS 0.000136572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.011496245 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 20.41193 # OF POINTS ALONG THE PATH = 163 # 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 1.968672 1.144647 -1.080145 2 6 0 1.130517 2.070868 -0.604264 3 6 0 -0.017823 1.725202 0.250322 4 6 0 -0.975847 0.887716 -0.163451 5 6 0 1.775257 -0.301207 -0.795166 6 1 0 2.839006 1.374845 -1.697982 7 1 0 1.262841 3.137346 -0.815958 8 1 0 -0.017374 2.170191 1.254625 9 8 0 1.177676 -1.131033 -1.441215 10 8 0 2.390511 -0.598187 0.396454 11 6 0 2.247409 -1.956068 0.896258 12 1 0 3.023244 -2.009561 1.668305 13 1 0 1.244641 -2.065717 1.320431 14 1 0 2.417584 -2.681501 0.093973 15 1 0 -0.987669 0.489143 -1.182649 16 6 0 -2.054074 0.436326 0.743892 17 8 0 -2.666876 -0.776789 0.487296 18 8 0 -2.457003 1.004659 1.732385 19 6 0 -2.267315 -1.587344 -0.642767 20 1 0 -2.612452 -1.120695 -1.569689 21 1 0 -1.184246 -1.758126 -0.649121 22 1 0 -2.808837 -2.524616 -0.454916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336732 0.000000 3 C 2.460355 1.472578 0.000000 4 C 3.094597 2.455796 1.338058 0.000000 5 C 1.486310 2.465538 2.900779 3.062870 0.000000 6 H 1.091877 2.144669 3.475646 4.140674 2.180777 7 H 2.130455 1.095307 2.184309 3.240112 3.476586 8 H 3.232224 2.187005 1.098472 2.138773 3.677361 9 O 2.436137 3.309816 3.528256 3.216471 1.209583 10 O 2.322878 3.116549 3.349562 3.722065 1.373570 11 C 3.687587 4.440184 4.370384 4.427128 2.412966 12 H 4.314525 5.039533 5.020679 5.267092 3.247250 13 H 4.073502 4.563860 4.136426 3.981863 2.805494 14 H 4.027342 4.972836 5.037330 4.931627 2.620869 15 H 3.029876 2.706122 2.126464 1.094424 2.899752 16 C 4.473401 3.825032 2.459905 1.479729 4.192425 17 O 5.257099 4.870405 3.651520 2.460412 4.647949 18 O 5.245619 4.412145 2.943687 2.408670 5.099591 19 C 5.059511 4.992921 4.102533 2.832588 4.244969 20 H 5.134016 5.012777 4.259538 2.947829 4.530280 21 H 4.307292 4.474521 3.781946 2.698107 3.301908 22 H 6.056318 6.054691 5.133037 3.884432 5.106196 6 7 8 9 10 6 H 0.000000 7 H 2.523623 0.000000 8 H 4.184421 2.619477 0.000000 9 O 3.017510 4.314772 4.426486 0.000000 10 O 2.912158 4.086048 3.768061 2.265375 0.000000 11 C 4.263220 5.462959 4.720560 2.699776 1.454003 12 H 4.777032 5.980069 5.185250 3.721162 2.002481 13 H 4.846678 5.624620 4.420399 2.916300 2.078556 14 H 4.454508 6.001699 5.551131 2.509607 2.105333 15 H 3.961500 3.494601 3.115718 2.716717 3.884322 16 C 5.548495 4.553084 2.723102 4.204226 4.576600 17 O 6.302357 5.697508 4.036501 4.315695 5.061355 18 O 6.320773 4.987950 2.745634 5.276723 5.277520 19 C 5.996879 5.900397 4.772986 3.565628 4.873782 20 H 5.996880 5.806627 5.053821 3.792319 5.400775 21 H 5.205975 5.475556 4.518574 2.568917 3.900971 22 H 6.974893 6.983318 5.723286 4.336721 5.609740 11 12 13 14 15 11 C 0.000000 12 H 1.095828 0.000000 13 H 1.094298 1.813173 0.000000 14 H 1.094931 1.815723 1.805321 0.000000 15 H 4.557043 5.518957 4.216151 4.824780 0.000000 16 C 4.924380 5.711047 4.180208 5.489897 2.202627 17 O 5.070320 5.940705 4.201835 5.443746 2.685337 18 O 5.621077 6.254816 4.826912 6.327225 3.304863 19 C 4.784065 5.788724 4.051768 4.867057 2.498152 20 H 5.513346 6.560164 4.911520 5.523146 2.319763 21 H 3.768770 4.810057 3.142171 3.791832 2.318084 22 H 5.264460 6.227882 4.448947 5.257506 3.595691 16 17 18 19 20 16 C 0.000000 17 O 1.383118 0.000000 18 O 1.209328 2.183541 0.000000 19 C 2.462424 1.446959 3.520768 0.000000 20 H 2.844073 2.086245 3.930011 1.093647 0.000000 21 H 2.740931 2.110132 3.863219 1.096469 1.814810 22 H 3.282374 1.990682 4.166996 1.098642 1.803407 21 22 21 H 0.000000 22 H 1.806798 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2370921 0.6287069 0.5236620 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4082911449 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000411 -0.000339 0.000131 Rot= 1.000000 -0.000026 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215264775140 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=9.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.59D-06 Max=3.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=7.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.46D-08 NDo= 69 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 0.000033808 0.000021836 0.000159958 2 6 0.000000270 0.000003441 0.000145350 3 6 -0.000074997 0.000017872 0.000042124 4 6 -0.000026685 -0.000027095 0.000015021 5 6 0.000025058 -0.000005971 0.000047950 6 1 0.000005688 0.000005060 0.000021819 7 1 0.000003137 0.000000280 0.000017341 8 1 -0.000016934 0.000007290 -0.000003477 9 8 -0.000170808 0.000145043 0.000102660 10 8 0.000332176 -0.000213053 -0.000170452 11 6 0.000335498 -0.000223660 -0.000280387 12 1 0.000032782 -0.000024365 -0.000033061 13 1 0.000034603 -0.000026240 -0.000017704 14 1 0.000022361 -0.000006145 -0.000029427 15 1 0.000007733 -0.000010482 0.000009521 16 6 -0.000165160 0.000115587 -0.000055655 17 8 -0.000094742 0.000048859 0.000064473 18 8 -0.000439141 0.000361064 -0.000382956 19 6 0.000115933 -0.000144539 0.000259942 20 1 0.000018866 -0.000032924 0.000020176 21 1 0.000005837 -0.000003204 0.000034327 22 1 0.000014718 -0.000008655 0.000032457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439141 RMS 0.000134316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.011528671 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 20.58789 # OF POINTS ALONG THE PATH = 164 # 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 1.969486 1.145248 -1.076137 2 6 0 1.130552 2.070943 -0.600646 3 6 0 -0.019710 1.725643 0.251389 4 6 0 -0.976455 0.887117 -0.163201 5 6 0 1.775847 -0.301075 -0.794035 6 1 0 2.841141 1.376501 -1.691783 7 1 0 1.263882 3.137647 -0.810886 8 1 0 -0.022392 2.172775 1.254758 9 8 0 1.174124 -1.128515 -1.439358 10 8 0 2.397012 -0.602183 0.393449 11 6 0 2.255918 -1.961744 0.889270 12 1 0 3.033767 -2.017190 1.659154 13 1 0 1.254321 -2.073572 1.315608 14 1 0 2.424576 -2.684382 0.084153 15 1 0 -0.985247 0.485759 -1.181379 16 6 0 -2.057976 0.438946 0.741890 17 8 0 -2.668726 -0.775861 0.488612 18 8 0 -2.465571 1.011844 1.725830 19 6 0 -2.264288 -1.591129 -0.636320 20 1 0 -2.607726 -1.129557 -1.566425 21 1 0 -1.180870 -1.759711 -0.638990 22 1 0 -2.804482 -2.528553 -0.445499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336718 0.000000 3 C 2.460911 1.472514 0.000000 4 C 3.094939 2.456069 1.338048 0.000000 5 C 1.486245 2.465821 2.902502 3.063481 0.000000 6 H 1.091916 2.144515 3.475958 4.141267 2.180611 7 H 2.130233 1.095370 2.183986 3.240909 3.476665 8 H 3.233645 2.186818 1.098491 2.138635 3.681188 9 O 2.436088 3.307849 3.525632 3.211905 1.209616 10 O 2.322924 3.120537 3.358497 3.729364 1.373547 11 C 3.687583 4.443969 4.379749 4.435306 2.412842 12 H 4.314571 5.043982 5.031333 5.276159 3.247391 13 H 4.073414 4.567752 4.146053 3.991105 2.804341 14 H 4.027337 4.975597 5.044881 4.937996 2.621491 15 H 3.029265 2.706781 2.126594 1.094464 2.897030 16 C 4.474877 3.825248 2.459819 1.479775 4.195818 17 O 5.258527 4.870861 3.651176 2.460516 4.650251 18 O 5.247718 4.412061 2.943760 2.408623 5.105203 19 C 5.060240 4.993694 4.102089 2.832677 4.244032 20 H 5.134781 5.015042 4.260803 2.949077 4.527547 21 H 4.307508 4.474154 3.780048 2.697010 3.300581 22 H 6.056837 6.055074 5.132133 3.884351 5.105149 6 7 8 9 10 6 H 0.000000 7 H 2.522966 0.000000 8 H 4.185209 2.617703 0.000000 9 O 3.019564 4.313139 4.425881 0.000000 10 O 2.908717 4.089100 3.780974 2.265318 0.000000 11 C 4.260071 5.466119 4.734821 2.699455 1.454013 12 H 4.773156 5.983806 5.201870 3.721396 2.002425 13 H 4.844110 5.628399 4.434542 2.913658 2.078727 14 H 4.451769 6.003693 5.563267 2.511064 2.105226 15 H 3.961714 3.496907 3.115746 2.708378 3.886307 16 C 5.550056 4.552894 2.722645 4.202528 4.588276 17 O 6.304397 5.698215 4.035408 4.313807 5.069608 18 O 6.322519 4.986260 2.745686 5.277019 5.293868 19 C 5.998853 5.902523 4.771713 3.561117 4.875055 20 H 5.998849 5.811129 5.054544 3.783984 5.400614 21 H 5.207761 5.476357 4.515839 2.566125 3.899621 22 H 6.976799 6.985050 5.721309 4.333263 5.609837 11 12 13 14 15 11 C 0.000000 12 H 1.095831 0.000000 13 H 1.094287 1.813182 0.000000 14 H 1.094926 1.815733 1.805288 0.000000 15 H 4.558838 5.521399 4.219098 4.824755 0.000000 16 C 4.939101 5.727113 4.196810 5.502824 2.202703 17 O 5.081236 5.952268 4.214057 5.454151 2.686011 18 O 5.642209 6.278711 4.850328 6.345922 3.304540 19 C 4.785085 5.789656 4.052578 4.868237 2.499299 20 H 5.511624 6.558863 4.910467 5.519597 2.321625 21 H 3.766684 4.807382 3.138331 3.791727 2.318316 22 H 5.264078 6.227054 4.447739 5.258123 3.596833 16 17 18 19 20 16 C 0.000000 17 O 1.383085 0.000000 18 O 1.209332 2.183545 0.000000 19 C 2.462363 1.446964 3.520757 0.000000 20 H 2.844423 2.086144 3.929980 1.093660 0.000000 21 H 2.740482 2.110252 3.863204 1.096458 1.814703 22 H 3.282258 1.990709 4.167006 1.098629 1.803435 21 22 21 H 0.000000 22 H 1.806840 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2381464 0.6279532 0.5222582 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3279980625 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000417 -0.000333 0.000128 Rot= 1.000000 -0.000026 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215318447003 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=9.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.57D-06 Max=3.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=7.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.46D-08 NDo= 69 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 0.000031463 0.000018844 0.000156706 2 6 -0.000000043 0.000002597 0.000141704 3 6 -0.000072727 0.000017521 0.000041773 4 6 -0.000029563 -0.000020727 0.000013226 5 6 0.000020963 -0.000008412 0.000050116 6 1 0.000005439 0.000004581 0.000021300 7 1 0.000003085 0.000000178 0.000016847 8 1 -0.000016063 0.000006769 -0.000002878 9 8 -0.000180956 0.000142183 0.000115908 10 8 0.000331637 -0.000209856 -0.000172907 11 6 0.000332780 -0.000218238 -0.000275124 12 1 0.000032576 -0.000023749 -0.000032871 13 1 0.000034506 -0.000025452 -0.000017051 14 1 0.000021790 -0.000006066 -0.000028684 15 1 0.000006855 -0.000009328 0.000008603 16 6 -0.000162312 0.000113671 -0.000056190 17 8 -0.000088505 0.000047282 0.000059566 18 8 -0.000429937 0.000348133 -0.000376399 19 6 0.000118923 -0.000137498 0.000251860 20 1 0.000018702 -0.000031966 0.000019783 21 1 0.000006080 -0.000002281 0.000033118 22 1 0.000015306 -0.000008185 0.000031594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429937 RMS 0.000132238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011570146 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 20.76386 # OF POINTS ALONG THE PATH = 165 # 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 1.970253 1.145784 -1.072146 2 6 0 1.130580 2.070997 -0.597059 3 6 0 -0.021573 1.726082 0.252467 4 6 0 -0.977147 0.886670 -0.162991 5 6 0 1.776350 -0.300978 -0.792828 6 1 0 2.843218 1.378034 -1.685624 7 1 0 1.264923 3.137916 -0.805878 8 1 0 -0.027243 2.175193 1.254957 9 8 0 1.170305 -1.126025 -1.437233 10 8 0 2.403620 -0.606190 0.390365 11 6 0 2.264497 -1.967376 0.882296 12 1 0 3.044435 -2.024759 1.649926 13 1 0 1.264118 -2.081311 1.310901 14 1 0 2.431505 -2.687268 0.074389 15 1 0 -0.983048 0.482717 -1.180208 16 6 0 -2.061870 0.441571 0.739857 17 8 0 -2.670486 -0.774948 0.489854 18 8 0 -2.474102 1.018896 1.719271 19 6 0 -2.261137 -1.594794 -0.629972 20 1 0 -2.602963 -1.138307 -1.563188 21 1 0 -1.177362 -1.761029 -0.629037 22 1 0 -2.799884 -2.532428 -0.436190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336704 0.000000 3 C 2.461446 1.472453 0.000000 4 C 3.095298 2.456330 1.338035 0.000000 5 C 1.486182 2.466092 2.904159 3.064138 0.000000 6 H 1.091954 2.144365 3.476257 4.141864 2.180453 7 H 2.130018 1.095431 2.183676 3.241650 3.476739 8 H 3.234977 2.186635 1.098508 2.138501 3.684805 9 O 2.436046 3.305816 3.522807 3.207208 1.209649 10 O 2.322963 3.124575 3.367502 3.736899 1.373524 11 C 3.687573 4.447777 4.389127 4.443699 2.412720 12 H 4.314613 5.048465 5.042034 5.285471 3.247540 13 H 4.073289 4.571630 4.155661 4.000567 2.803149 14 H 4.027355 4.978387 5.052421 4.944521 2.622151 15 H 3.028750 2.707419 2.126722 1.094506 2.894567 16 C 4.476303 3.825456 2.459742 1.479822 4.199099 17 O 5.259802 4.871230 3.650786 2.460605 4.652340 18 O 5.249800 4.412033 2.943896 2.408582 5.110680 19 C 5.060727 4.994282 4.101532 2.832731 4.242851 20 H 5.135417 5.017209 4.262030 2.950315 4.524705 21 H 4.307365 4.473482 3.777941 2.695848 3.298937 22 H 6.057054 6.055242 5.131098 3.884229 5.103771 6 7 8 9 10 6 H 0.000000 7 H 2.522331 0.000000 8 H 4.185932 2.616022 0.000000 9 O 3.021696 4.311467 4.424935 0.000000 10 O 2.905189 4.092182 3.793772 2.265261 0.000000 11 C 4.256866 5.469286 4.748877 2.699138 1.454022 12 H 4.769212 5.987558 5.218314 3.721644 2.002368 13 H 4.841466 5.632147 4.448434 2.910947 2.078902 14 H 4.449026 6.005710 5.575187 2.512589 2.105114 15 H 3.961989 3.499082 3.115777 2.700194 3.888694 16 C 5.551560 4.552706 2.722220 4.200481 4.600060 17 O 6.306264 5.698848 4.034284 4.311449 5.077886 18 O 6.324254 4.984670 2.745857 5.276922 5.310279 19 C 6.000546 5.904455 4.770330 3.556151 4.876308 20 H 6.000655 5.815509 5.055251 3.775390 5.400500 21 H 5.209142 5.476832 4.512876 2.562801 3.898238 22 H 6.978353 6.986568 5.719197 4.329257 5.609817 11 12 13 14 15 11 C 0.000000 12 H 1.095834 0.000000 13 H 1.094277 1.813192 0.000000 14 H 1.094921 1.815742 1.805254 0.000000 15 H 4.561078 5.524284 4.222514 4.825142 0.000000 16 C 4.953864 5.743288 4.213457 5.515696 2.202771 17 O 5.092146 5.963901 4.226323 5.464421 2.686685 18 O 5.663274 6.302610 4.873637 6.364454 3.304195 19 C 4.786140 5.790673 4.053530 4.869344 2.500465 20 H 5.509984 6.557668 4.909579 5.516050 2.323471 21 H 3.764718 4.804872 3.134767 3.791655 2.318609 22 H 5.263616 6.226209 4.446566 5.258527 3.597994 16 17 18 19 20 16 C 0.000000 17 O 1.383052 0.000000 18 O 1.209335 2.183554 0.000000 19 C 2.462300 1.446971 3.520749 0.000000 20 H 2.844787 2.086042 3.929970 1.093673 0.000000 21 H 2.740014 2.110378 3.863168 1.096451 1.814597 22 H 3.282137 1.990738 4.167019 1.098616 1.803463 21 22 21 H 0.000000 22 H 1.806883 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2392404 0.6272121 0.5208778 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2504491420 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000422 -0.000326 0.000124 Rot= 1.000000 -0.000027 -0.000050 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215371251145 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=4.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=9.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=7.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.45D-08 NDo= 69 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 0.000029221 0.000015979 0.000153611 2 6 -0.000000342 0.000001813 0.000138198 3 6 -0.000070603 0.000017231 0.000041411 4 6 -0.000032252 -0.000014646 0.000011440 5 6 0.000017025 -0.000010819 0.000052227 6 1 0.000005206 0.000004124 0.000020803 7 1 0.000003039 0.000000084 0.000016370 8 1 -0.000015241 0.000006281 -0.000002313 9 8 -0.000190490 0.000139490 0.000128917 10 8 0.000331023 -0.000206802 -0.000175453 11 6 0.000330127 -0.000213102 -0.000270171 12 1 0.000032369 -0.000023168 -0.000032718 13 1 0.000034427 -0.000024697 -0.000016423 14 1 0.000021225 -0.000005994 -0.000027976 15 1 0.000006032 -0.000008232 0.000007730 16 6 -0.000159564 0.000111807 -0.000056742 17 8 -0.000082480 0.000045759 0.000054941 18 8 -0.000421211 0.000335815 -0.000370025 19 6 0.000121769 -0.000130756 0.000244071 20 1 0.000018530 -0.000031043 0.000019390 21 1 0.000006309 -0.000001400 0.000031941 22 1 0.000015880 -0.000007724 0.000030770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421211 RMS 0.000130331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011625398 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 20.93983 # OF POINTS ALONG THE PATH = 166 # 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 1.970975 1.146259 -1.068173 2 6 0 1.130601 2.071032 -0.593506 3 6 0 -0.023414 1.726519 0.253552 4 6 0 -0.977921 0.886370 -0.162821 5 6 0 1.776766 -0.300916 -0.791548 6 1 0 2.845238 1.379445 -1.679509 7 1 0 1.265964 3.138152 -0.800937 8 1 0 -0.031929 2.177451 1.255221 9 8 0 1.166229 -1.123565 -1.434840 10 8 0 2.410328 -0.610205 0.387200 11 6 0 2.273140 -1.972962 0.875339 12 1 0 3.055240 -2.032267 1.640624 13 1 0 1.274024 -2.088929 1.306314 14 1 0 2.438362 -2.690160 0.064681 15 1 0 -0.981068 0.480013 -1.179138 16 6 0 -2.065755 0.444197 0.737795 17 8 0 -2.672154 -0.774050 0.491023 18 8 0 -2.482591 1.025813 1.712713 19 6 0 -2.257867 -1.598339 -0.623725 20 1 0 -2.598172 -1.146940 -1.559982 21 1 0 -1.173725 -1.762082 -0.619272 22 1 0 -2.795051 -2.536239 -0.426991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336691 0.000000 3 C 2.461960 1.472394 0.000000 4 C 3.095673 2.456578 1.338021 0.000000 5 C 1.486120 2.466351 2.905748 3.064840 0.000000 6 H 1.091990 2.144219 3.476542 4.142464 2.180302 7 H 2.129812 1.095489 2.183380 3.242335 3.476809 8 H 3.236223 2.186456 1.098523 2.138372 3.688217 9 O 2.436013 3.303719 3.519786 3.202381 1.209682 10 O 2.322995 3.128661 3.376572 3.744662 1.373502 11 C 3.687558 4.451605 4.398516 4.452297 2.412600 12 H 4.314653 5.052983 5.052776 5.295020 3.247696 13 H 4.073127 4.575495 4.165248 4.010239 2.801922 14 H 4.027396 4.981205 5.059947 4.951193 2.622847 15 H 3.028325 2.708034 2.126848 1.094549 2.892356 16 C 4.477678 3.825656 2.459675 1.479869 4.202267 17 O 5.260924 4.871513 3.650351 2.460678 4.654217 18 O 5.251865 4.412061 2.944095 2.408549 5.116019 19 C 5.060974 4.994688 4.100863 2.832750 4.241430 20 H 5.135926 5.019279 4.263220 2.951545 4.521761 21 H 4.306866 4.472509 3.775629 2.694621 3.296980 22 H 6.056971 6.055197 5.129933 3.884069 5.102066 6 7 8 9 10 6 H 0.000000 7 H 2.521715 0.000000 8 H 4.186591 2.614432 0.000000 9 O 3.023903 4.309758 4.423654 0.000000 10 O 2.901575 4.095293 3.806456 2.265204 0.000000 11 C 4.253608 5.472458 4.762729 2.698825 1.454031 12 H 4.765203 5.991324 5.234585 3.721905 2.002309 13 H 4.838746 5.635863 4.462076 2.908173 2.079082 14 H 4.446283 6.007748 5.586892 2.514181 2.104998 15 H 3.962318 3.501127 3.115809 2.692160 3.891472 16 C 5.553008 4.552521 2.721828 4.198088 4.611941 17 O 6.307960 5.699409 4.033132 4.308630 5.086182 18 O 6.325977 4.983180 2.746146 5.276438 5.326744 19 C 6.001962 5.906195 4.768840 3.550739 4.877543 20 H 6.002301 5.819768 5.055941 3.766553 5.400433 21 H 5.210120 5.476986 4.509694 2.558953 3.896824 22 H 6.979558 6.987874 5.716953 4.324713 5.609677 11 12 13 14 15 11 C 0.000000 12 H 1.095837 0.000000 13 H 1.094267 1.813202 0.000000 14 H 1.094915 1.815752 1.805219 0.000000 15 H 4.563752 5.527602 4.226390 4.825928 0.000000 16 C 4.968660 5.759563 4.230137 5.528503 2.202831 17 O 5.103040 5.975595 4.238623 5.474543 2.687357 18 O 5.684261 6.326501 4.896828 6.382808 3.303828 19 C 4.787228 5.791776 4.054625 4.870373 2.501649 20 H 5.508428 6.556580 4.908859 5.512506 2.325305 21 H 3.762872 4.802527 3.131483 3.791608 2.318956 22 H 5.263069 6.225344 4.445425 5.258711 3.599171 16 17 18 19 20 16 C 0.000000 17 O 1.383019 0.000000 18 O 1.209336 2.183568 0.000000 19 C 2.462235 1.446980 3.520741 0.000000 20 H 2.845165 2.085939 3.929980 1.093684 0.000000 21 H 2.739528 2.110510 3.863113 1.096446 1.814493 22 H 3.282011 1.990769 4.167034 1.098602 1.803492 21 22 21 H 0.000000 22 H 1.806928 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2403747 0.6264836 0.5195210 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1756717601 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000426 -0.000319 0.000120 Rot= 1.000000 -0.000028 -0.000050 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215423255732 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=4.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=9.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=3.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=7.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.49D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.46D-08 NDo= 69 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 0.000027086 0.000013247 0.000150677 2 6 -0.000000634 0.000001086 0.000134832 3 6 -0.000068627 0.000016996 0.000041033 4 6 -0.000034755 -0.000008863 0.000009671 5 6 0.000013262 -0.000013179 0.000054281 6 1 0.000004987 0.000003689 0.000020331 7 1 0.000002995 -0.000000003 0.000015910 8 1 -0.000014471 0.000005824 -0.000001787 9 8 -0.000199378 0.000136963 0.000141665 10 8 0.000330335 -0.000203889 -0.000178072 11 6 0.000327541 -0.000208245 -0.000265531 12 1 0.000032162 -0.000022622 -0.000032601 13 1 0.000034366 -0.000023976 -0.000015824 14 1 0.000020666 -0.000005926 -0.000027300 15 1 0.000005265 -0.000007196 0.000006905 16 6 -0.000156913 0.000109997 -0.000057302 17 8 -0.000076693 0.000044298 0.000050601 18 8 -0.000412940 0.000324100 -0.000363854 19 6 0.000124437 -0.000124310 0.000236586 20 1 0.000018352 -0.000030154 0.000018998 21 1 0.000006522 -0.000000564 0.000030798 22 1 0.000016434 -0.000007273 0.000029982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412940 RMS 0.000128587 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= -0.0000003092 Current lowest Hessian eigenvalue = 0.0000009254 Pt167 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011696793 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 21.11580 # OF POINTS ALONG THE PATH = 167 # 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 1.971652 1.146671 -1.064219 2 6 0 1.130614 2.071048 -0.589988 3 6 0 -0.025232 1.726957 0.254644 4 6 0 -0.978773 0.886214 -0.162693 5 6 0 1.777098 -0.300889 -0.790193 6 1 0 2.847200 1.380734 -1.673438 7 1 0 1.267003 3.138358 -0.796065 8 1 0 -0.036454 2.179556 1.255549 9 8 0 1.161904 -1.121136 -1.432179 10 8 0 2.417130 -0.614227 0.383956 11 6 0 2.281838 -1.978501 0.868399 12 1 0 3.066174 -2.039714 1.631245 13 1 0 1.284033 -2.096424 1.301849 14 1 0 2.445137 -2.693058 0.055031 15 1 0 -0.979298 0.477636 -1.178171 16 6 0 -2.069628 0.446823 0.735706 17 8 0 -2.673732 -0.773168 0.492121 18 8 0 -2.491035 1.032593 1.706162 19 6 0 -2.254482 -1.601763 -0.617583 20 1 0 -2.593358 -1.155451 -1.556806 21 1 0 -1.169967 -1.762873 -0.609700 22 1 0 -2.789989 -2.539982 -0.417904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336680 0.000000 3 C 2.462453 1.472339 0.000000 4 C 3.096061 2.456812 1.338006 0.000000 5 C 1.486059 2.466599 2.907273 3.065582 0.000000 6 H 1.092025 2.144077 3.476814 4.143063 2.180160 7 H 2.129613 1.095545 2.183097 3.242965 3.476873 8 H 3.237385 2.186281 1.098537 2.138249 3.691428 9 O 2.435987 3.301561 3.516574 3.197428 1.209717 10 O 2.323021 3.132793 3.385704 3.752640 1.373481 11 C 3.687537 4.455453 4.407912 4.461090 2.412483 12 H 4.314691 5.057532 5.063559 5.304796 3.247860 13 H 4.072931 4.579346 4.174812 4.020112 2.800661 14 H 4.027459 4.984047 5.067455 4.957999 2.623577 15 H 3.027985 2.708625 2.126971 1.094593 2.890388 16 C 4.479002 3.825849 2.459618 1.479916 4.205323 17 O 5.261897 4.871711 3.649873 2.460735 4.655885 18 O 5.253913 4.412146 2.944356 2.408523 5.121223 19 C 5.060986 4.994915 4.100087 2.832736 4.239777 20 H 5.136314 5.021255 4.264375 2.952767 4.518722 21 H 4.306019 4.471242 3.773118 2.693331 3.294718 22 H 6.056596 6.054943 5.128642 3.883871 5.100041 6 7 8 9 10 6 H 0.000000 7 H 2.521120 0.000000 8 H 4.187188 2.612933 0.000000 9 O 3.026183 4.308012 4.422048 0.000000 10 O 2.897879 4.098431 3.819028 2.265148 0.000000 11 C 4.250298 5.475635 4.776380 2.698516 1.454040 12 H 4.761129 5.995105 5.250685 3.722176 2.002249 13 H 4.835955 5.639546 4.475471 2.905342 2.079265 14 H 4.443540 6.009807 5.598384 2.515834 2.104879 15 H 3.962697 3.503044 3.115844 2.684275 3.894628 16 C 5.554401 4.552339 2.721471 4.195357 4.623911 17 O 6.309488 5.699899 4.031952 4.305359 5.094491 18 O 6.327690 4.981791 2.746552 5.275576 5.343251 19 C 6.003107 5.907746 4.767248 3.544893 4.878757 20 H 6.003791 5.823908 5.056617 3.757486 5.400414 21 H 5.210704 5.476825 4.506301 2.554588 3.895382 22 H 6.980422 6.988972 5.714581 4.319646 5.609421 11 12 13 14 15 11 C 0.000000 12 H 1.095839 0.000000 13 H 1.094257 1.813213 0.000000 14 H 1.094909 1.815763 1.805184 0.000000 15 H 4.566844 5.531339 4.230715 4.827095 0.000000 16 C 4.983479 5.775926 4.246842 5.541234 2.202884 17 O 5.113911 5.987341 4.250949 5.484509 2.688028 18 O 5.705160 6.350375 4.919894 6.400977 3.303438 19 C 4.788348 5.792962 4.055860 4.871320 2.502849 20 H 5.506956 6.555599 4.908309 5.508964 2.327128 21 H 3.761147 4.800350 3.128481 3.791582 2.319352 22 H 5.262439 6.224462 4.444316 5.258674 3.600364 16 17 18 19 20 16 C 0.000000 17 O 1.382986 0.000000 18 O 1.209337 2.183585 0.000000 19 C 2.462167 1.446991 3.520735 0.000000 20 H 2.845555 2.085834 3.930008 1.093696 0.000000 21 H 2.739025 2.110648 3.863038 1.096445 1.814390 22 H 3.281880 1.990802 4.167051 1.098587 1.803520 21 22 21 H 0.000000 22 H 1.806974 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415499 0.6257677 0.5181874 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1036701662 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000431 -0.000313 0.000116 Rot= 1.000000 -0.000028 -0.000050 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215474525673 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=4.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=9.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=3.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=7.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.49D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.47D-08 NDo= 69 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 0.000025062 0.000010651 0.000147909 2 6 -0.000000924 0.000000415 0.000131603 3 6 -0.000066804 0.000016813 0.000040630 4 6 -0.000037072 -0.000003395 0.000007929 5 6 0.000009687 -0.000015479 0.000056278 6 1 0.000004782 0.000003278 0.000019885 7 1 0.000002955 -0.000000083 0.000015467 8 1 -0.000013753 0.000005397 -0.000001300 9 8 -0.000207586 0.000134594 0.000154119 10 8 0.000329575 -0.000201112 -0.000180747 11 6 0.000325026 -0.000203661 -0.000261205 12 1 0.000031954 -0.000022110 -0.000032518 13 1 0.000034322 -0.000023289 -0.000015253 14 1 0.000020115 -0.000005862 -0.000026657 15 1 0.000004552 -0.000006218 0.000006133 16 6 -0.000154362 0.000108236 -0.000057867 17 8 -0.000071170 0.000042912 0.000046541 18 8 -0.000405100 0.000312979 -0.000357896 19 6 0.000126897 -0.000118159 0.000229413 20 1 0.000018169 -0.000029299 0.000018610 21 1 0.000006715 0.000000222 0.000029697 22 1 0.000016959 -0.000006832 0.000029230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405100 RMS 0.000126996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011784366 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 21.29177 # OF POINTS ALONG THE PATH = 168 # 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 1.972285 1.147023 -1.060286 2 6 0 1.130620 2.071047 -0.586507 3 6 0 -0.027028 1.727396 0.255741 4 6 0 -0.979700 0.886198 -0.162606 5 6 0 1.777349 -0.300896 -0.788766 6 1 0 2.849108 1.381906 -1.667414 7 1 0 1.268041 3.138533 -0.791266 8 1 0 -0.040822 2.181515 1.255937 9 8 0 1.157343 -1.118738 -1.429253 10 8 0 2.424019 -0.618253 0.380633 11 6 0 2.290585 -1.983993 0.861475 12 1 0 3.077230 -2.047100 1.621790 13 1 0 1.294139 -2.103796 1.297505 14 1 0 2.451824 -2.695961 0.045440 15 1 0 -0.977730 0.475574 -1.177306 16 6 0 -2.073487 0.449447 0.733590 17 8 0 -2.675219 -0.772302 0.493151 18 8 0 -2.499432 1.039237 1.699620 19 6 0 -2.250991 -1.605065 -0.611547 20 1 0 -2.588526 -1.163838 -1.553663 21 1 0 -1.166096 -1.763410 -0.600327 22 1 0 -2.784711 -2.543655 -0.408931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336669 0.000000 3 C 2.462927 1.472286 0.000000 4 C 3.096461 2.457032 1.337988 0.000000 5 C 1.485999 2.466835 2.908734 3.066364 0.000000 6 H 1.092059 2.143939 3.477073 4.143663 2.180025 7 H 2.129423 1.095599 2.182827 3.243542 3.476934 8 H 3.238466 2.186111 1.098548 2.138131 3.694444 9 O 2.435968 3.299343 3.513178 3.192353 1.209752 10 O 2.323039 3.136969 3.394893 3.760823 1.373460 11 C 3.687512 4.459318 4.417312 4.470067 2.412369 12 H 4.314725 5.062114 5.074379 5.314789 3.248030 13 H 4.072700 4.583182 4.184351 4.030178 2.799369 14 H 4.027545 4.986913 5.074940 4.964928 2.624339 15 H 3.027726 2.709191 2.127091 1.094639 2.888656 16 C 4.480276 3.826035 2.459571 1.479963 4.208268 17 O 5.262724 4.871827 3.649352 2.460777 4.657348 18 O 5.255944 4.412288 2.944678 2.408503 5.126292 19 C 5.060772 4.994970 4.099207 2.832688 4.237899 20 H 5.136584 5.023138 4.265495 2.953982 4.515596 21 H 4.304836 4.469692 3.770418 2.691981 3.292161 22 H 6.055936 6.054487 5.127229 3.883636 5.097708 6 7 8 9 10 6 H 0.000000 7 H 2.520545 0.000000 8 H 4.187726 2.611522 0.000000 9 O 3.028532 4.306233 4.420127 0.000000 10 O 2.894103 4.101594 3.831488 2.265092 0.000000 11 C 4.246940 5.478815 4.789834 2.698211 1.454049 12 H 4.756992 5.998899 5.266619 3.722457 2.002188 13 H 4.833093 5.643196 4.488624 2.902459 2.079452 14 H 4.440800 6.011883 5.609667 2.517545 2.104756 15 H 3.963121 3.504835 3.115880 2.676536 3.898145 16 C 5.555739 4.552163 2.721146 4.192298 4.635960 17 O 6.310850 5.700321 4.030747 4.301649 5.102805 18 O 6.329392 4.980503 2.747074 5.274344 5.359792 19 C 6.003987 5.909113 4.765557 3.538630 4.879953 20 H 6.005132 5.827929 5.057276 3.748206 5.400442 21 H 5.210906 5.476360 4.502709 2.549723 3.893917 22 H 6.980953 6.989866 5.712087 4.314073 5.609050 11 12 13 14 15 11 C 0.000000 12 H 1.095842 0.000000 13 H 1.094248 1.813225 0.000000 14 H 1.094902 1.815773 1.805148 0.000000 15 H 4.570337 5.535479 4.235474 4.828622 0.000000 16 C 4.998311 5.792368 4.263562 5.553880 2.202928 17 O 5.124750 5.999133 4.263293 5.494314 2.688696 18 O 5.725964 6.374220 4.942827 6.418953 3.303028 19 C 4.789499 5.794232 4.057236 4.872182 2.504064 20 H 5.505567 6.554727 4.907930 5.505421 2.328944 21 H 3.759543 4.798343 3.125762 3.791571 2.319792 22 H 5.261728 6.223563 4.443244 5.258417 3.601572 16 17 18 19 20 16 C 0.000000 17 O 1.382954 0.000000 18 O 1.209336 2.183607 0.000000 19 C 2.462097 1.447004 3.520731 0.000000 20 H 2.845958 2.085728 3.930054 1.093706 0.000000 21 H 2.738508 2.110792 3.862948 1.096447 1.814289 22 H 3.281744 1.990837 4.167071 1.098571 1.803550 21 22 21 H 0.000000 22 H 1.807022 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2427666 0.6250638 0.5168767 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0344227489 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000435 -0.000306 0.000112 Rot= 1.000000 -0.000029 -0.000050 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215525121951 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=9.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.31D-07 Max=7.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.48D-08 NDo= 69 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 0.000023152 0.000008196 0.000145308 2 6 -0.000001214 -0.000000206 0.000128511 3 6 -0.000065134 0.000016674 0.000040202 4 6 -0.000039210 0.000001748 0.000006225 5 6 0.000006321 -0.000017709 0.000058221 6 1 0.000004590 0.000002889 0.000019464 7 1 0.000002915 -0.000000157 0.000015040 8 1 -0.000013087 0.000005001 -0.000000857 9 8 -0.000215080 0.000132374 0.000166245 10 8 0.000328742 -0.000198462 -0.000183458 11 6 0.000322586 -0.000199340 -0.000257191 12 1 0.000031745 -0.000021631 -0.000032470 13 1 0.000034297 -0.000022635 -0.000014714 14 1 0.000019572 -0.000005798 -0.000026046 15 1 0.000003893 -0.000005300 0.000005414 16 6 -0.000151910 0.000106527 -0.000058430 17 8 -0.000065943 0.000041609 0.000042757 18 8 -0.000397664 0.000302439 -0.000352162 19 6 0.000129116 -0.000112301 0.000222562 20 1 0.000017981 -0.000028476 0.000018228 21 1 0.000006885 0.000000959 0.000028638 22 1 0.000017447 -0.000006401 0.000028511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397664 RMS 0.000125547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.011888714 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 21.46774 # OF POINTS ALONG THE PATH = 169 # 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 1.972875 1.147317 -1.056373 2 6 0 1.130618 2.071028 -0.583065 3 6 0 -0.028803 1.727837 0.256840 4 6 0 -0.980699 0.886316 -0.162561 5 6 0 1.777523 -0.300935 -0.787265 6 1 0 2.850961 1.382962 -1.661435 7 1 0 1.269077 3.138679 -0.786541 8 1 0 -0.045040 2.183336 1.256384 9 8 0 1.152559 -1.116374 -1.426066 10 8 0 2.430989 -0.622282 0.377232 11 6 0 2.299375 -1.989436 0.854569 12 1 0 3.088399 -2.054423 1.612258 13 1 0 1.304337 -2.111045 1.293284 14 1 0 2.458416 -2.698869 0.035908 15 1 0 -0.976356 0.473814 -1.176543 16 6 0 -2.077331 0.452067 0.731450 17 8 0 -2.676619 -0.771451 0.494114 18 8 0 -2.507778 1.045745 1.693091 19 6 0 -2.247402 -1.608247 -0.605617 20 1 0 -2.583684 -1.172097 -1.550552 21 1 0 -1.162121 -1.763702 -0.591154 22 1 0 -2.779229 -2.547254 -0.400073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336660 0.000000 3 C 2.463381 1.472235 0.000000 4 C 3.096873 2.457239 1.337969 0.000000 5 C 1.485939 2.467062 2.910135 3.067182 0.000000 6 H 1.092091 2.143804 3.477320 4.144261 2.179897 7 H 2.129240 1.095651 2.182570 3.244069 3.476991 8 H 3.239469 2.185945 1.098558 2.138018 3.697274 9 O 2.435957 3.297069 3.509605 3.187162 1.209787 10 O 2.323052 3.141187 3.404134 3.769198 1.373439 11 C 3.687481 4.463200 4.426715 4.479217 2.412257 12 H 4.314757 5.066725 5.085234 5.324987 3.248205 13 H 4.072438 4.587003 4.193864 4.040426 2.798051 14 H 4.027651 4.989799 5.082400 4.971966 2.625131 15 H 3.027542 2.709733 2.127209 1.094685 2.887148 16 C 4.481501 3.826215 2.459535 1.480010 4.211105 17 O 5.263409 4.871863 3.648790 2.460804 4.658615 18 O 5.257957 4.412484 2.945060 2.408491 5.131229 19 C 5.060341 4.994857 4.098228 2.832610 4.235809 20 H 5.136743 5.024931 4.266580 2.955190 4.512389 21 H 4.303331 4.467871 3.767539 2.690576 3.289324 22 H 6.055004 6.053835 5.125698 3.883365 5.095081 6 7 8 9 10 6 H 0.000000 7 H 2.519988 0.000000 8 H 4.188207 2.610196 0.000000 9 O 3.030948 4.304421 4.417902 0.000000 10 O 2.890249 4.104782 3.843841 2.265037 0.000000 11 C 4.243535 5.481999 4.803098 2.697910 1.454057 12 H 4.752795 6.002707 5.282394 3.722745 2.002126 13 H 4.830165 5.646815 4.501542 2.899529 2.079642 14 H 4.438063 6.013977 5.620745 2.519309 2.104630 15 H 3.963588 3.506505 3.115918 2.668940 3.902005 16 C 5.557025 4.551991 2.720855 4.188922 4.648080 17 O 6.312054 5.700676 4.029519 4.297519 5.111122 18 O 6.331085 4.979315 2.747709 5.272756 5.376357 19 C 6.004614 5.910302 4.763774 3.531970 4.881133 20 H 6.006329 5.831833 5.057918 3.738732 5.400518 21 H 5.210741 5.475604 4.498930 2.544377 3.892435 22 H 6.981165 6.990563 5.709476 4.308020 5.608573 11 12 13 14 15 11 C 0.000000 12 H 1.095845 0.000000 13 H 1.094240 1.813238 0.000000 14 H 1.094895 1.815783 1.805112 0.000000 15 H 4.574213 5.540003 4.240648 4.830488 0.000000 16 C 5.013147 5.808880 4.280289 5.566433 2.202965 17 O 5.135555 6.010965 4.275650 5.503951 2.689363 18 O 5.746665 6.398029 4.965620 6.436728 3.302598 19 C 4.790681 5.795586 4.058753 4.872959 2.505293 20 H 5.504263 6.553961 4.907722 5.501878 2.330753 21 H 3.758061 4.796506 3.123327 3.791574 2.320272 22 H 5.260941 6.222654 4.442211 5.257945 3.602792 16 17 18 19 20 16 C 0.000000 17 O 1.382921 0.000000 18 O 1.209335 2.183633 0.000000 19 C 2.462025 1.447019 3.520729 0.000000 20 H 2.846372 2.085621 3.930115 1.093716 0.000000 21 H 2.737978 2.110941 3.862843 1.096453 1.814189 22 H 3.281605 1.990873 4.167093 1.098555 1.803579 21 22 21 H 0.000000 22 H 1.807070 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2440252 0.6243715 0.5155882 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9678805985 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000438 -0.000299 0.000108 Rot= 1.000000 -0.000030 -0.000050 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215575101042 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.29D-07 Max=7.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.49D-08 NDo= 69 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 0.000021360 0.000005886 0.000142874 2 6 -0.000001512 -0.000000782 0.000125555 3 6 -0.000063620 0.000016577 0.000039740 4 6 -0.000041175 0.000006548 0.000004567 5 6 0.000003176 -0.000019857 0.000060110 6 1 0.000004413 0.000002526 0.000019071 7 1 0.000002877 -0.000000225 0.000014630 8 1 -0.000012472 0.000004632 -0.000000458 9 8 -0.000221825 0.000130289 0.000178007 10 8 0.000327843 -0.000195936 -0.000186183 11 6 0.000320220 -0.000195268 -0.000253488 12 1 0.000031533 -0.000021180 -0.000032455 13 1 0.000034290 -0.000022013 -0.000014208 14 1 0.000019039 -0.000005735 -0.000025464 15 1 0.000003285 -0.000004444 0.000004752 16 6 -0.000149557 0.000104866 -0.000058988 17 8 -0.000061035 0.000040400 0.000039243 18 8 -0.000390605 0.000292468 -0.000346655 19 6 0.000131055 -0.000106728 0.000216041 20 1 0.000017792 -0.000027685 0.000017853 21 1 0.000007030 0.000001639 0.000027629 22 1 0.000017889 -0.000005980 0.000027825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390605 RMS 0.000124227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.012009264 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 21.64371 # OF POINTS ALONG THE PATH = 170 # 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 1.973424 1.147555 -1.052481 2 6 0 1.130607 2.070995 -0.579662 3 6 0 -0.030559 1.728282 0.257941 4 6 0 -0.981765 0.886561 -0.162557 5 6 0 1.777624 -0.301006 -0.785694 6 1 0 2.852762 1.383909 -1.655500 7 1 0 1.270109 3.138798 -0.781891 8 1 0 -0.049115 2.185027 1.256883 9 8 0 1.147568 -1.114042 -1.422621 10 8 0 2.438032 -0.626310 0.373753 11 6 0 2.308201 -1.994830 0.847678 12 1 0 3.099676 -2.061686 1.602649 13 1 0 1.314619 -2.118170 1.289183 14 1 0 2.464907 -2.701780 0.026432 15 1 0 -0.975165 0.472339 -1.175878 16 6 0 -2.081158 0.454682 0.729287 17 8 0 -2.677934 -0.770615 0.495015 18 8 0 -2.516071 1.052119 1.686578 19 6 0 -2.243723 -1.611311 -0.599794 20 1 0 -2.578836 -1.180224 -1.547475 21 1 0 -1.158054 -1.763760 -0.582182 22 1 0 -2.773561 -2.550778 -0.391330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336652 0.000000 3 C 2.463817 1.472188 0.000000 4 C 3.097294 2.457433 1.337949 0.000000 5 C 1.485881 2.467279 2.911478 3.068035 0.000000 6 H 1.092122 2.143673 3.477555 4.144857 2.179776 7 H 2.129065 1.095701 2.182324 3.244546 3.477044 8 H 3.240398 2.185783 1.098566 2.137911 3.699927 9 O 2.435952 3.294742 3.505863 3.181860 1.209824 10 O 2.323059 3.145444 3.413424 3.777754 1.373419 11 C 3.687446 4.467097 4.436119 4.488526 2.412148 12 H 4.314787 5.071367 5.096123 5.335379 3.248384 13 H 4.072146 4.590811 4.203351 4.050844 2.796707 14 H 4.027777 4.992703 5.089833 4.979102 2.625952 15 H 3.027429 2.710249 2.127324 1.094733 2.885854 16 C 4.482678 3.826388 2.459508 1.480057 4.213837 17 O 5.263958 4.871824 3.648190 2.460818 4.659693 18 O 5.259954 4.412733 2.945500 2.408486 5.136038 19 C 5.059703 4.994585 4.097155 2.832503 4.233519 20 H 5.136794 5.026635 4.267628 2.956389 4.509110 21 H 4.301523 4.465795 3.764493 2.689120 3.286225 22 H 6.053813 6.052998 5.124058 3.883061 5.092178 6 7 8 9 10 6 H 0.000000 7 H 2.519449 0.000000 8 H 4.188635 2.608952 0.000000 9 O 3.033427 4.302580 4.415388 0.000000 10 O 2.886321 4.107992 3.856092 2.264981 0.000000 11 C 4.240085 5.485186 4.816180 2.697613 1.454066 12 H 4.748539 6.006528 5.298020 3.723038 2.002064 13 H 4.827173 5.650402 4.514236 2.896560 2.079835 14 H 4.435333 6.016085 5.631625 2.521121 2.104501 15 H 3.964092 3.508059 3.115958 2.661482 3.906188 16 C 5.558259 4.551826 2.720597 4.185245 4.660261 17 O 6.313105 5.700968 4.028270 4.292987 5.119438 18 O 6.332767 4.978225 2.748452 5.270827 5.392937 19 C 6.004999 5.911319 4.761904 3.524936 4.882300 20 H 6.007388 5.835619 5.058540 3.729082 5.400639 21 H 5.210229 5.474571 4.494978 2.538576 3.890944 22 H 6.981074 6.991071 5.706756 4.301514 5.607997 11 12 13 14 15 11 C 0.000000 12 H 1.095848 0.000000 13 H 1.094232 1.813251 0.000000 14 H 1.094888 1.815794 1.805076 0.000000 15 H 4.578449 5.544892 4.246219 4.832668 0.000000 16 C 5.027981 5.825453 4.297017 5.578886 2.202994 17 O 5.146320 6.022831 4.288017 5.513419 2.690026 18 O 5.767256 6.421793 4.988270 6.454299 3.302148 19 C 4.791896 5.797025 4.060411 4.873652 2.506533 20 H 5.503041 6.553300 4.907684 5.498333 2.332555 21 H 3.756703 4.794842 3.121174 3.791589 2.320790 22 H 5.260087 6.221741 4.441226 5.257269 3.604023 16 17 18 19 20 16 C 0.000000 17 O 1.382888 0.000000 18 O 1.209333 2.183662 0.000000 19 C 2.461952 1.447036 3.520728 0.000000 20 H 2.846796 2.085513 3.930190 1.093726 0.000000 21 H 2.737436 2.111095 3.862726 1.096461 1.814091 22 H 3.281462 1.990912 4.167117 1.098538 1.803610 21 22 21 H 0.000000 22 H 1.807120 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2453261 0.6236899 0.5143211 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9039662570 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000441 -0.000293 0.000104 Rot= 1.000000 -0.000030 -0.000050 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215624514370 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.79D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=9.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.27D-07 Max=7.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.50D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.59D-09 Max=2.51D-08 NDo= 69 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 0.000019686 0.000003719 0.000140611 2 6 -0.000001820 -0.000001312 0.000122730 3 6 -0.000062258 0.000016507 0.000039243 4 6 -0.000042967 0.000010998 0.000002965 5 6 0.000000274 -0.000021908 0.000061938 6 1 0.000004248 0.000002187 0.000018705 7 1 0.000002837 -0.000000287 0.000014236 8 1 -0.000011909 0.000004293 -0.000000101 9 8 -0.000227789 0.000128324 0.000189364 10 8 0.000326872 -0.000193513 -0.000188901 11 6 0.000317937 -0.000191435 -0.000250087 12 1 0.000031321 -0.000020761 -0.000032471 13 1 0.000034300 -0.000021424 -0.000013734 14 1 0.000018517 -0.000005670 -0.000024912 15 1 0.000002728 -0.000003649 0.000004147 16 6 -0.000147311 0.000103252 -0.000059526 17 8 -0.000056484 0.000039298 0.000035996 18 8 -0.000383892 0.000283047 -0.000341383 19 6 0.000132685 -0.000101439 0.000209851 20 1 0.000017600 -0.000026922 0.000017490 21 1 0.000007147 0.000002265 0.000026673 22 1 0.000018278 -0.000005571 0.000027168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383892 RMS 0.000123021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.012145075 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 21.81968 # OF POINTS ALONG THE PATH = 171 # 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 1.973935 1.147740 -1.048608 2 6 0 1.130588 2.070946 -0.576299 3 6 0 -0.032297 1.728731 0.259040 4 6 0 -0.982895 0.886926 -0.162594 5 6 0 1.777657 -0.301106 -0.784052 6 1 0 2.854515 1.384750 -1.649609 7 1 0 1.271135 3.138890 -0.777318 8 1 0 -0.053057 2.186599 1.257432 9 8 0 1.142386 -1.111742 -1.418925 10 8 0 2.445143 -0.630338 0.370198 11 6 0 2.317057 -2.000176 0.840802 12 1 0 3.111052 -2.068889 1.592959 13 1 0 1.324983 -2.125175 1.285199 14 1 0 2.471294 -2.704693 0.017012 15 1 0 -0.974146 0.471133 -1.175308 16 6 0 -2.084967 0.457291 0.727103 17 8 0 -2.679171 -0.769794 0.495855 18 8 0 -2.524309 1.058360 1.680083 19 6 0 -2.239965 -1.614257 -0.594075 20 1 0 -2.573986 -1.188219 -1.544431 21 1 0 -1.153908 -1.763599 -0.573405 22 1 0 -2.767727 -2.554222 -0.382701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336645 0.000000 3 C 2.464236 1.472142 0.000000 4 C 3.097723 2.457614 1.337927 0.000000 5 C 1.485823 2.467487 2.912768 3.068921 0.000000 6 H 1.092152 2.143544 3.477779 4.145450 2.179661 7 H 2.128897 1.095749 2.182090 3.244977 3.477094 8 H 3.241257 2.185625 1.098572 2.137808 3.702411 9 O 2.435953 3.292364 3.501962 3.176454 1.209861 10 O 2.323060 3.149738 3.422758 3.786477 1.373400 11 C 3.687407 4.471008 4.445521 4.497983 2.412041 12 H 4.314813 5.076037 5.107045 5.345953 3.248566 13 H 4.071826 4.594605 4.212814 4.061423 2.795343 14 H 4.027921 4.995622 5.097234 4.986322 2.626798 15 H 3.027381 2.710741 2.127436 1.094782 2.884763 16 C 4.483810 3.826556 2.459491 1.480104 4.216470 17 O 5.264379 4.871712 3.647553 2.460818 4.660595 18 O 5.261933 4.413033 2.945995 2.408486 5.140722 19 C 5.058871 4.994163 4.095994 2.832369 4.231045 20 H 5.136743 5.028250 4.268640 2.957578 4.505767 21 H 4.299432 4.463481 3.761296 2.687618 3.282884 22 H 6.052380 6.051984 5.122313 3.882727 5.089020 6 7 8 9 10 6 H 0.000000 7 H 2.518926 0.000000 8 H 4.189012 2.607786 0.000000 9 O 3.035964 4.300710 4.412598 0.000000 10 O 2.882323 4.111224 3.868245 2.264926 0.000000 11 C 4.236594 5.488375 4.829090 2.697319 1.454073 12 H 4.744227 6.010363 5.313506 3.723335 2.002001 13 H 4.824121 5.653959 4.526716 2.893557 2.080030 14 H 4.432610 6.018206 5.642316 2.522975 2.104370 15 H 3.964632 3.509502 3.115999 2.654158 3.910674 16 C 5.559444 4.551667 2.720370 4.181280 4.672496 17 O 6.314012 5.701200 4.027000 4.288077 5.127751 18 O 6.334440 4.977230 2.749299 5.268572 5.409524 19 C 6.005158 5.912174 4.759953 3.517556 4.883458 20 H 6.008315 5.839288 5.059141 3.719277 5.400805 21 H 5.209392 5.473281 4.490869 2.532348 3.889452 22 H 6.980699 6.991398 5.703933 4.294588 5.607335 11 12 13 14 15 11 C 0.000000 12 H 1.095851 0.000000 13 H 1.094224 1.813264 0.000000 14 H 1.094880 1.815805 1.805040 0.000000 15 H 4.583022 5.550123 4.252165 4.835138 0.000000 16 C 5.042806 5.842080 4.313740 5.591233 2.203016 17 O 5.157046 6.034730 4.300391 5.522718 2.690686 18 O 5.787734 6.445508 5.010776 6.471663 3.301681 19 C 4.793147 5.798551 4.062211 4.874263 2.507784 20 H 5.501901 6.552744 4.907815 5.494784 2.334349 21 H 3.755469 4.793351 3.119302 3.791614 2.321342 22 H 5.259178 6.220837 4.440298 5.256401 3.605264 16 17 18 19 20 16 C 0.000000 17 O 1.382856 0.000000 18 O 1.209329 2.183695 0.000000 19 C 2.461879 1.447055 3.520728 0.000000 20 H 2.847228 2.085404 3.930277 1.093735 0.000000 21 H 2.736886 2.111254 3.862598 1.096472 1.813994 22 H 3.281316 1.990951 4.167143 1.098520 1.803640 21 22 21 H 0.000000 22 H 1.807170 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2466696 0.6230179 0.5130744 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8425737058 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000443 -0.000286 0.000100 Rot= 1.000000 -0.000031 -0.000050 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215673407933 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.79D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=4.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.29D-05 Max=9.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=3.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=7.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.50D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.59D-09 Max=2.52D-08 NDo= 69 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 0.000018134 0.000001700 0.000138516 2 6 -0.000002142 -0.000001805 0.000120034 3 6 -0.000061046 0.000016460 0.000038714 4 6 -0.000044599 0.000015086 0.000001428 5 6 -0.000002371 -0.000023854 0.000063709 6 1 0.000004095 0.000001872 0.000018365 7 1 0.000002796 -0.000000344 0.000013857 8 1 -0.000011396 0.000003982 0.000000212 9 8 -0.000232937 0.000126461 0.000200276 10 8 0.000325830 -0.000191182 -0.000191593 11 6 0.000315732 -0.000187831 -0.000246984 12 1 0.000031108 -0.000020366 -0.000032516 13 1 0.000034328 -0.000020866 -0.000013293 14 1 0.000018009 -0.000005598 -0.000024388 15 1 0.000002220 -0.000002916 0.000003596 16 6 -0.000145162 0.000101687 -0.000060046 17 8 -0.000052314 0.000038306 0.000033008 18 8 -0.000377499 0.000274162 -0.000336342 19 6 0.000133971 -0.000096422 0.000203999 20 1 0.000017405 -0.000026187 0.000017136 21 1 0.000007234 0.000002830 0.000025772 22 1 0.000018605 -0.000005175 0.000026540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377499 RMS 0.000121916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.012294078 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 21.99565 # OF POINTS ALONG THE PATH = 172 # 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 1.974409 1.147874 -1.044754 2 6 0 1.130559 2.070883 -0.572976 3 6 0 -0.034020 1.729184 0.260136 4 6 0 -0.984085 0.887402 -0.162671 5 6 0 1.777629 -0.301235 -0.782343 6 1 0 2.856221 1.385492 -1.643759 7 1 0 1.272154 3.138956 -0.772820 8 1 0 -0.056874 2.188060 1.258024 9 8 0 1.137032 -1.109476 -1.414984 10 8 0 2.452316 -0.634362 0.366569 11 6 0 2.325941 -2.005474 0.833937 12 1 0 3.122521 -2.076034 1.583188 13 1 0 1.335423 -2.132061 1.281331 14 1 0 2.477573 -2.707608 0.007643 15 1 0 -0.973288 0.470177 -1.174830 16 6 0 -2.088757 0.459892 0.724899 17 8 0 -2.680333 -0.768984 0.496639 18 8 0 -2.532491 1.064473 1.673608 19 6 0 -2.236141 -1.617090 -0.588458 20 1 0 -2.569138 -1.196079 -1.541420 21 1 0 -1.149695 -1.763234 -0.564820 22 1 0 -2.761749 -2.557583 -0.374186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336639 0.000000 3 C 2.464639 1.472100 0.000000 4 C 3.098161 2.457783 1.337904 0.000000 5 C 1.485765 2.467687 2.914007 3.069839 0.000000 6 H 1.092182 2.143419 3.477992 4.146042 2.179552 7 H 2.128736 1.095795 2.181867 3.245365 3.477141 8 H 3.242050 2.185472 1.098577 2.137710 3.704739 9 O 2.435960 3.289940 3.497911 3.170954 1.209898 10 O 2.323057 3.154067 3.432134 3.795354 1.373380 11 C 3.687365 4.474934 4.454923 4.507575 2.411937 12 H 4.314838 5.080736 5.117999 5.356696 3.248751 13 H 4.071480 4.598387 4.222254 4.072151 2.793961 14 H 4.028083 4.998554 5.104603 4.993614 2.627666 15 H 3.027394 2.711211 2.127545 1.094832 2.883863 16 C 4.484898 3.826718 2.459483 1.480151 4.219009 17 O 5.264681 4.871532 3.646883 2.460805 4.661331 18 O 5.263896 4.413381 2.946541 2.408493 5.145288 19 C 5.057861 4.993601 4.094752 2.832210 4.228405 20 H 5.136595 5.029779 4.269612 2.958755 4.502368 21 H 4.297082 4.460951 3.757960 2.686079 3.279327 22 H 6.050724 6.050808 5.120473 3.882364 5.085631 6 7 8 9 10 6 H 0.000000 7 H 2.518419 0.000000 8 H 4.189341 2.606693 0.000000 9 O 3.038555 4.298815 4.409550 0.000000 10 O 2.878258 4.114477 3.880309 2.264870 0.000000 11 C 4.233064 5.491566 4.841838 2.697029 1.454081 12 H 4.739860 6.014213 5.328864 3.723633 2.001938 13 H 4.821012 5.657487 4.538996 2.890528 2.080226 14 H 4.429895 6.020338 5.652826 2.524865 2.104237 15 H 3.965203 3.510841 3.116041 2.646966 3.915441 16 C 5.560583 4.551513 2.720173 4.177048 4.684777 17 O 6.314784 5.701375 4.025712 4.282816 5.136062 18 O 6.336102 4.976326 2.750243 5.266009 5.426112 19 C 6.005106 5.912875 4.757926 3.509859 4.884614 20 H 6.009118 5.842841 5.059718 3.709336 5.401013 21 H 5.208258 5.471753 4.486618 2.525727 3.887971 22 H 6.980060 6.991555 5.701016 4.287279 5.606600 11 12 13 14 15 11 C 0.000000 12 H 1.095854 0.000000 13 H 1.094217 1.813278 0.000000 14 H 1.094872 1.815815 1.805004 0.000000 15 H 4.587909 5.555673 4.258464 4.837872 0.000000 16 C 5.057616 5.858755 4.330456 5.603471 2.203031 17 O 5.167733 6.046659 4.312774 5.531851 2.691344 18 O 5.808096 6.469167 5.033137 6.488819 3.301197 19 C 4.794439 5.800167 4.064157 4.874799 2.509045 20 H 5.500840 6.552288 4.908113 5.491230 2.336136 21 H 3.754364 4.792037 3.117710 3.791653 2.321929 22 H 5.258229 6.219955 4.439439 5.255359 3.606515 16 17 18 19 20 16 C 0.000000 17 O 1.382823 0.000000 18 O 1.209325 2.183731 0.000000 19 C 2.461804 1.447075 3.520731 0.000000 20 H 2.847666 2.085295 3.930374 1.093743 0.000000 21 H 2.736329 2.111416 3.862462 1.096486 1.813899 22 H 3.281167 1.990992 4.167171 1.098501 1.803671 21 22 21 H 0.000000 22 H 1.807221 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2480561 0.6223540 0.5118466 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7835678035 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000445 -0.000280 0.000096 Rot= 1.000000 -0.000031 -0.000050 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215721821990 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.79D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=4.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=9.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=7.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.50D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.53D-08 NDo= 69 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 0.000016705 -0.000000166 0.000136583 2 6 -0.000002482 -0.000002267 0.000117468 3 6 -0.000059979 0.000016427 0.000038144 4 6 -0.000046075 0.000018804 -0.000000039 5 6 -0.000004741 -0.000025686 0.000065414 6 1 0.000003954 0.000001583 0.000018054 7 1 0.000002752 -0.000000397 0.000013496 8 1 -0.000010931 0.000003697 0.000000483 9 8 -0.000237243 0.000124680 0.000210700 10 8 0.000324718 -0.000188930 -0.000194225 11 6 0.000313611 -0.000184429 -0.000244167 12 1 0.000030893 -0.000019996 -0.000032591 13 1 0.000034374 -0.000020339 -0.000012887 14 1 0.000017514 -0.000005523 -0.000023891 15 1 0.000001758 -0.000002248 0.000003101 16 6 -0.000143121 0.000100162 -0.000060532 17 8 -0.000048553 0.000037437 0.000030270 18 8 -0.000371391 0.000265798 -0.000331531 19 6 0.000134877 -0.000091671 0.000198485 20 1 0.000017210 -0.000025477 0.000016796 21 1 0.000007289 0.000003335 0.000024931 22 1 0.000018862 -0.000004795 0.000025940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371391 RMS 0.000120896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.012453955 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 22.17163 # OF POINTS ALONG THE PATH = 173 # 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 1.974849 1.147961 -1.040917 2 6 0 1.130520 2.070807 -0.569692 3 6 0 -0.035730 1.729642 0.261226 4 6 0 -0.985330 0.887981 -0.162786 5 6 0 1.777546 -0.301390 -0.780566 6 1 0 2.857883 1.386142 -1.637946 7 1 0 1.273164 3.138998 -0.768399 8 1 0 -0.060578 2.189421 1.258654 9 8 0 1.131524 -1.107243 -1.410807 10 8 0 2.459544 -0.638382 0.362866 11 6 0 2.334848 -2.010726 0.827082 12 1 0 3.134079 -2.083123 1.573333 13 1 0 1.345937 -2.138834 1.277572 14 1 0 2.483744 -2.710522 -0.001678 15 1 0 -0.972578 0.469449 -1.174437 16 6 0 -2.092530 0.462483 0.722677 17 8 0 -2.681429 -0.768186 0.497370 18 8 0 -2.540616 1.070461 1.667155 19 6 0 -2.232262 -1.619812 -0.582939 20 1 0 -2.564295 -1.203803 -1.538439 21 1 0 -1.145432 -1.762682 -0.556416 22 1 0 -2.755651 -2.560858 -0.365783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336634 0.000000 3 C 2.465027 1.472059 0.000000 4 C 3.098607 2.457941 1.337879 0.000000 5 C 1.485708 2.467880 2.915200 3.070788 0.000000 6 H 1.092210 2.143296 3.478195 4.146631 2.179448 7 H 2.128581 1.095839 2.181654 3.245711 3.477185 8 H 3.242781 2.185322 1.098579 2.137617 3.706920 9 O 2.435972 3.287473 3.493722 3.165367 1.209937 10 O 2.323049 3.158429 3.441549 3.804373 1.373362 11 C 3.687319 4.478872 4.464323 4.517292 2.411835 12 H 4.314860 5.085464 5.128985 5.367598 3.248938 13 H 4.071110 4.602159 4.231674 4.083019 2.792565 14 H 4.028260 5.001496 5.111939 5.000965 2.628555 15 H 3.027463 2.711658 2.127652 1.094883 2.883142 16 C 4.485947 3.826875 2.459483 1.480198 4.221460 17 O 5.264872 4.871289 3.646181 2.460782 4.661918 18 O 5.265841 4.413775 2.947135 2.408505 5.149741 19 C 5.056688 4.992909 4.093435 2.832029 4.225618 20 H 5.136356 5.031223 4.270543 2.959917 4.498922 21 H 4.294501 4.458225 3.754505 2.684510 3.275579 22 H 6.048866 6.049482 5.118545 3.881976 5.082038 6 7 8 9 10 6 H 0.000000 7 H 2.517926 0.000000 8 H 4.189626 2.605668 0.000000 9 O 3.041197 4.296896 4.406260 0.000000 10 O 2.874129 4.117749 3.892290 2.264815 0.000000 11 C 4.229496 5.494760 4.854436 2.696742 1.454088 12 H 4.735441 6.018078 5.344108 3.723931 2.001875 13 H 4.817850 5.660989 4.551091 2.887479 2.080424 14 H 4.427190 6.022479 5.663166 2.526786 2.104101 15 H 3.965804 3.512082 3.116085 2.639900 3.920466 16 C 5.561679 4.551367 2.720003 4.172567 4.697100 17 O 6.315432 5.701497 4.024408 4.277232 5.144370 18 O 6.337755 4.975508 2.751278 5.263160 5.442693 19 C 6.004862 5.913432 4.755832 3.501877 4.885775 20 H 6.009803 5.846279 5.060267 3.699283 5.401261 21 H 5.206854 5.470010 4.482244 2.518752 3.886513 22 H 6.979182 6.991553 5.698015 4.279626 5.605810 11 12 13 14 15 11 C 0.000000 12 H 1.095857 0.000000 13 H 1.094211 1.813292 0.000000 14 H 1.094865 1.815826 1.804969 0.000000 15 H 4.593083 5.561520 4.265091 4.840841 0.000000 16 C 5.072409 5.875472 4.347161 5.615597 2.203040 17 O 5.178383 6.058621 4.325167 5.540824 2.691998 18 O 5.828342 6.492770 5.055357 6.505768 3.300697 19 C 4.795776 5.801878 4.066251 4.875266 2.510315 20 H 5.499856 6.551931 4.908576 5.487671 2.337912 21 H 3.753390 4.790900 3.116395 3.791708 2.322550 22 H 5.257257 6.219109 4.438665 5.254163 3.607774 16 17 18 19 20 16 C 0.000000 17 O 1.382791 0.000000 18 O 1.209321 2.183769 0.000000 19 C 2.461729 1.447096 3.520735 0.000000 20 H 2.848108 2.085187 3.930479 1.093750 0.000000 21 H 2.735769 2.111582 3.862319 1.096501 1.813806 22 H 3.281016 1.991034 4.167200 1.098482 1.803701 21 22 21 H 0.000000 22 H 1.807272 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2494857 0.6216968 0.5106364 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7267866953 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000447 -0.000274 0.000091 Rot= 1.000000 -0.000032 -0.000050 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215769790898 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.78D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.27D-05 Max=9.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.21D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.51D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.55D-08 NDo= 69 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 0.000015402 -0.000001886 0.000134813 2 6 -0.000002847 -0.000002700 0.000115024 3 6 -0.000059052 0.000016399 0.000037543 4 6 -0.000047399 0.000022141 -0.000001428 5 6 -0.000006820 -0.000027393 0.000067062 6 1 0.000003823 0.000001320 0.000017768 7 1 0.000002703 -0.000000445 0.000013149 8 1 -0.000010514 0.000003439 0.000000713 9 8 -0.000240680 0.000122960 0.000220593 10 8 0.000323531 -0.000186738 -0.000196785 11 6 0.000311576 -0.000181218 -0.000241626 12 1 0.000030676 -0.000019648 -0.000032691 13 1 0.000034437 -0.000019841 -0.000012515 14 1 0.000017033 -0.000005439 -0.000023419 15 1 0.000001343 -0.000001644 0.000002659 16 6 -0.000141180 0.000098682 -0.000060985 17 8 -0.000045232 0.000036700 0.000027771 18 8 -0.000365541 0.000257933 -0.000326943 19 6 0.000135376 -0.000087181 0.000193313 20 1 0.000017013 -0.000024789 0.000016468 21 1 0.000007311 0.000003779 0.000024151 22 1 0.000019042 -0.000004430 0.000025365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365541 RMS 0.000119945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 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 13 Maximum DWI gradient std dev = 0.012622201 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 22.34760 # OF POINTS ALONG THE PATH = 174 # 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 1.975258 1.148003 -1.037095 2 6 0 1.130469 2.070718 -0.566447 3 6 0 -0.037429 1.730104 0.262310 4 6 0 -0.986627 0.888653 -0.162939 5 6 0 1.777415 -0.301570 -0.778726 6 1 0 2.859506 1.386706 -1.632167 7 1 0 1.274163 3.139017 -0.764052 8 1 0 -0.064178 2.190691 1.259317 9 8 0 1.125882 -1.105042 -1.406402 10 8 0 2.466823 -0.642395 0.359092 11 6 0 2.343775 -2.015931 0.820233 12 1 0 3.145721 -2.090158 1.563390 13 1 0 1.356523 -2.145496 1.273919 14 1 0 2.489805 -2.713435 -0.010955 15 1 0 -0.972004 0.468928 -1.174126 16 6 0 -2.096285 0.465064 0.720439 17 8 0 -2.682467 -0.767396 0.498053 18 8 0 -2.548683 1.076329 1.660722 19 6 0 -2.228342 -1.622427 -0.577514 20 1 0 -2.559461 -1.211391 -1.535488 21 1 0 -1.141133 -1.761963 -0.548183 22 1 0 -2.749460 -2.564045 -0.357490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336631 0.000000 3 C 2.465401 1.472020 0.000000 4 C 3.099061 2.458088 1.337854 0.000000 5 C 1.485651 2.468066 2.916352 3.071767 0.000000 6 H 1.092238 2.143175 3.478390 4.147219 2.179348 7 H 2.128432 1.095882 2.181451 3.246020 3.477228 8 H 3.243456 2.185175 1.098581 2.137528 3.708968 9 O 2.435989 3.284966 3.489405 3.159703 1.209976 10 O 2.323037 3.162823 3.450999 3.813521 1.373344 11 C 3.687269 4.482823 4.473722 4.527120 2.411736 12 H 4.314881 5.090220 5.140006 5.378646 3.249125 13 H 4.070720 4.605922 4.241077 4.094017 2.791159 14 H 4.028452 5.004446 5.119240 5.008365 2.629461 15 H 3.027586 2.712084 2.127755 1.094935 2.882588 16 C 4.486958 3.827028 2.459491 1.480244 4.223833 17 O 5.264963 4.870989 3.645450 2.460748 4.662371 18 O 5.267770 4.414210 2.947775 2.408522 5.154089 19 C 5.055369 4.992100 4.092050 2.831829 4.222705 20 H 5.136031 5.032581 4.271430 2.961061 4.495437 21 H 4.291716 4.455329 3.750945 2.682918 3.271669 22 H 6.046828 6.048020 5.116540 3.881566 5.078270 6 7 8 9 10 6 H 0.000000 7 H 2.517445 0.000000 8 H 4.189869 2.604708 0.000000 9 O 3.043884 4.294955 4.402745 0.000000 10 O 2.869941 4.121040 3.904196 2.264759 0.000000 11 C 4.225895 5.497956 4.866899 2.696459 1.454096 12 H 4.730971 6.021959 5.359252 3.724227 2.001813 13 H 4.814639 5.664468 4.563017 2.884417 2.080622 14 H 4.424495 6.024627 5.673347 2.528732 2.103965 15 H 3.966433 3.513232 3.116129 2.632957 3.925726 16 C 5.562737 4.551226 2.719860 4.167859 4.709457 17 O 6.315968 5.701569 4.023088 4.271355 5.152681 18 O 6.339397 4.974772 2.752398 5.260044 5.459263 19 C 6.004446 5.913856 4.753675 3.493646 4.886949 20 H 6.010379 5.849602 5.060785 3.689137 5.401548 21 H 5.205213 5.468076 4.477763 2.511462 3.885090 22 H 6.978090 6.991405 5.694938 4.271672 5.604983 11 12 13 14 15 11 C 0.000000 12 H 1.095859 0.000000 13 H 1.094205 1.813307 0.000000 14 H 1.094856 1.815836 1.804933 0.000000 15 H 4.598520 5.567637 4.272023 4.844019 0.000000 16 C 5.087183 5.892228 4.363857 5.627611 2.203042 17 O 5.189003 6.070619 4.337577 5.549644 2.692649 18 O 5.848474 6.516314 5.077442 6.522513 3.300184 19 C 4.797166 5.803688 4.068497 4.875674 2.511593 20 H 5.498949 6.551670 4.909201 5.484106 2.339674 21 H 3.752552 4.789944 3.115355 3.791783 2.323205 22 H 5.256283 6.218320 4.437993 5.252837 3.609040 16 17 18 19 20 16 C 0.000000 17 O 1.382759 0.000000 18 O 1.209315 2.183809 0.000000 19 C 2.461654 1.447118 3.520740 0.000000 20 H 2.848550 2.085078 3.930591 1.093757 0.000000 21 H 2.735208 2.111749 3.862171 1.096520 1.813714 22 H 3.280864 1.991077 4.167231 1.098462 1.803733 21 22 21 H 0.000000 22 H 1.807323 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509588 0.6210444 0.5094421 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6720427924 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000448 -0.000268 0.000087 Rot= 1.000000 -0.000032 -0.000050 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215817343129 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.78D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.26D-05 Max=9.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.21D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.52D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.51D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.56D-08 NDo= 69 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 0.000014220 -0.000003451 0.000133199 2 6 -0.000003233 -0.000003111 0.000112703 3 6 -0.000058260 0.000016366 0.000036906 4 6 -0.000048580 0.000025090 -0.000002729 5 6 -0.000008602 -0.000028968 0.000068638 6 1 0.000003705 0.000001083 0.000017510 7 1 0.000002651 -0.000000489 0.000012820 8 1 -0.000010143 0.000003206 0.000000905 9 8 -0.000243225 0.000121279 0.000229921 10 8 0.000322271 -0.000184590 -0.000199243 11 6 0.000309624 -0.000178181 -0.000239350 12 1 0.000030458 -0.000019318 -0.000032818 13 1 0.000034517 -0.000019372 -0.000012175 14 1 0.000016568 -0.000005347 -0.000022970 15 1 0.000000969 -0.000001103 0.000002269 16 6 -0.000139343 0.000097242 -0.000061396 17 8 -0.000042371 0.000036097 0.000025500 18 8 -0.000359915 0.000250552 -0.000322572 19 6 0.000135437 -0.000082940 0.000188478 20 1 0.000016815 -0.000024121 0.000016155 21 1 0.000007299 0.000004158 0.000023436 22 1 0.000019138 -0.000004083 0.000024815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359915 RMS 0.000119048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 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 13 Maximum DWI gradient std dev = 0.012796895 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 22.52357 # OF POINTS ALONG THE PATH = 175 # 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 1.975639 1.148005 -1.033286 2 6 0 1.130407 2.070617 -0.563239 3 6 0 -0.039120 1.730570 0.263385 4 6 0 -0.987972 0.889409 -0.163126 5 6 0 1.777243 -0.301772 -0.776822 6 1 0 2.861093 1.387193 -1.626416 7 1 0 1.275148 3.139014 -0.759777 8 1 0 -0.067687 2.191880 1.260008 9 8 0 1.120128 -1.102874 -1.401779 10 8 0 2.474148 -0.646400 0.355247 11 6 0 2.352722 -2.021092 0.813387 12 1 0 3.157444 -2.097142 1.553355 13 1 0 1.367181 -2.152055 1.270366 14 1 0 2.495758 -2.716343 -0.020196 15 1 0 -0.971554 0.468593 -1.173888 16 6 0 -2.100023 0.467633 0.718185 17 8 0 -2.683454 -0.766612 0.498690 18 8 0 -2.556692 1.082084 1.654311 19 6 0 -2.224396 -1.624941 -0.572177 20 1 0 -2.554638 -1.218843 -1.532564 21 1 0 -1.136815 -1.761095 -0.540108 22 1 0 -2.743204 -2.567139 -0.349304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336628 0.000000 3 C 2.465764 1.471982 0.000000 4 C 3.099522 2.458225 1.337828 0.000000 5 C 1.485594 2.468248 2.917468 3.072776 0.000000 6 H 1.092265 2.143056 3.478576 4.147807 2.179252 7 H 2.128288 1.095924 2.181256 3.246295 3.477269 8 H 3.244080 2.185032 1.098581 2.137443 3.710895 9 O 2.436010 3.282423 3.484972 3.153972 1.210015 10 O 2.323022 3.167245 3.460483 3.822786 1.373327 11 C 3.687218 4.486785 4.483122 4.537051 2.411639 12 H 4.314900 5.095005 5.151061 5.389829 3.249313 13 H 4.070311 4.609678 4.250468 4.105136 2.789745 14 H 4.028656 5.007402 5.126506 5.015800 2.630380 15 H 3.027757 2.712492 2.127856 1.094987 2.882188 16 C 4.487936 3.827177 2.459507 1.480291 4.226136 17 O 5.264965 4.870637 3.644694 2.460705 4.662707 18 O 5.269682 4.414683 2.948454 2.408544 5.158339 19 C 5.053923 4.991185 4.090605 2.831611 4.219688 20 H 5.135626 5.033855 4.272271 2.962184 4.491922 21 H 4.288759 4.452286 3.747301 2.681314 3.267628 22 H 6.044635 6.046438 5.114466 3.881138 5.074358 6 7 8 9 10 6 H 0.000000 7 H 2.516974 0.000000 8 H 4.190073 2.603805 0.000000 9 O 3.046613 4.292995 4.399025 0.000000 10 O 2.865697 4.124347 3.916038 2.264703 0.000000 11 C 4.222261 5.501155 4.879241 2.696178 1.454103 12 H 4.726453 6.025857 5.374312 3.724519 2.001751 13 H 4.811382 5.667924 4.574793 2.881350 2.080820 14 H 4.421812 6.026780 5.683382 2.530694 2.103827 15 H 3.967088 3.514300 3.116174 2.626133 3.931199 16 C 5.563759 4.551091 2.719740 4.162945 4.721846 17 O 6.316403 5.701596 4.021756 4.265219 5.160997 18 O 6.341030 4.974112 2.753592 5.256685 5.475818 19 C 6.003878 5.914158 4.751464 3.485202 4.888146 20 H 6.010854 5.852810 5.061267 3.678921 5.401871 21 H 5.203369 5.465976 4.473194 2.503902 3.883717 22 H 6.976812 6.991125 5.691796 4.263463 5.604141 11 12 13 14 15 11 C 0.000000 12 H 1.095862 0.000000 13 H 1.094199 1.813322 0.000000 14 H 1.094848 1.815847 1.804898 0.000000 15 H 4.604194 5.574000 4.279235 4.847378 0.000000 16 C 5.101936 5.909021 4.380545 5.639513 2.203040 17 O 5.199599 6.082657 4.350009 5.558321 2.693298 18 O 5.868493 6.539803 5.099397 6.539058 3.299658 19 C 4.798617 5.805605 4.070901 4.876032 2.512877 20 H 5.498115 6.551502 4.909986 5.480534 2.341420 21 H 3.751855 4.789172 3.114588 3.791885 2.323897 22 H 5.255329 6.217609 4.437442 5.251409 3.610313 16 17 18 19 20 16 C 0.000000 17 O 1.382726 0.000000 18 O 1.209309 2.183851 0.000000 19 C 2.461578 1.447142 3.520746 0.000000 20 H 2.848991 2.084970 3.930705 1.093764 0.000000 21 H 2.734648 2.111917 3.862020 1.096539 1.813623 22 H 3.280710 1.991121 4.167264 1.098441 1.803764 21 22 21 H 0.000000 22 H 1.807374 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2524756 0.6203947 0.5082618 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6191252695 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000448 -0.000262 0.000083 Rot= 1.000000 -0.000033 -0.000050 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215864501389 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.77D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.24D-05 Max=9.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.51D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.58D-08 NDo= 69 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 0.000013166 -0.000004867 0.000131731 2 6 -0.000003646 -0.000003504 0.000110509 3 6 -0.000057592 0.000016318 0.000036237 4 6 -0.000049626 0.000027652 -0.000003940 5 6 -0.000010063 -0.000030408 0.000070145 6 1 0.000003595 0.000000872 0.000017275 7 1 0.000002593 -0.000000530 0.000012505 8 1 -0.000009815 0.000002999 0.000001062 9 8 -0.000244873 0.000119620 0.000238642 10 8 0.000320931 -0.000182466 -0.000201581 11 6 0.000307762 -0.000175296 -0.000237318 12 1 0.000030235 -0.000019004 -0.000032970 13 1 0.000034613 -0.000018930 -0.000011870 14 1 0.000016118 -0.000005245 -0.000022544 15 1 0.000000639 -0.000000629 0.000001926 16 6 -0.000137603 0.000095842 -0.000061759 17 8 -0.000039998 0.000035635 0.000023449 18 8 -0.000354487 0.000243636 -0.000318407 19 6 0.000135038 -0.000078940 0.000183978 20 1 0.000016614 -0.000023471 0.000015855 21 1 0.000007253 0.000004474 0.000022786 22 1 0.000019146 -0.000003756 0.000024287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354487 RMS 0.000118190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 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 13 Maximum DWI gradient std dev = 0.012974985 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 22.69954 # OF POINTS ALONG THE PATH = 176 # 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 1.975994 1.147970 -1.029488 2 6 0 1.130331 2.070505 -0.560068 3 6 0 -0.040806 1.731040 0.264449 4 6 0 -0.989359 0.890238 -0.163345 5 6 0 1.777040 -0.301995 -0.774859 6 1 0 2.862647 1.387609 -1.620690 7 1 0 1.276118 3.138990 -0.755572 8 1 0 -0.071116 2.192998 1.260720 9 8 0 1.114282 -1.100737 -1.396949 10 8 0 2.481515 -0.650396 0.351335 11 6 0 2.361688 -2.026211 0.806537 12 1 0 3.169245 -2.104078 1.543223 13 1 0 1.377911 -2.158516 1.266906 14 1 0 2.501604 -2.719246 -0.029406 15 1 0 -0.971214 0.468421 -1.173718 16 6 0 -2.103745 0.470191 0.715918 17 8 0 -2.684402 -0.765832 0.499287 18 8 0 -2.564645 1.087731 1.647920 19 6 0 -2.220437 -1.627356 -0.566922 20 1 0 -2.549827 -1.226161 -1.529665 21 1 0 -1.132495 -1.760101 -0.532176 22 1 0 -2.736913 -2.570139 -0.341222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336626 0.000000 3 C 2.466115 1.471947 0.000000 4 C 3.099992 2.458354 1.337800 0.000000 5 C 1.485536 2.468425 2.918553 3.073814 0.000000 6 H 1.092291 2.142938 3.478755 4.148395 2.179159 7 H 2.128148 1.095964 2.181068 3.246538 3.477308 8 H 3.244656 2.184891 1.098580 2.137362 3.712715 9 O 2.436034 3.279848 3.480436 3.148185 1.210055 10 O 2.323003 3.171696 3.469998 3.832156 1.373310 11 C 3.687163 4.490760 4.492524 4.547072 2.411545 12 H 4.314917 5.099818 5.162152 5.401138 3.249499 13 H 4.069887 4.613431 4.259850 4.116368 2.788329 14 H 4.028870 5.010359 5.133736 5.023260 2.631311 15 H 3.027974 2.712882 2.127955 1.095039 2.881932 16 C 4.488885 3.827322 2.459529 1.480337 4.228377 17 O 5.264891 4.870238 3.643915 2.460654 4.662945 18 O 5.271578 4.415190 2.949169 2.408570 5.162501 19 C 5.052369 4.990177 4.089107 2.831379 4.216591 20 H 5.135146 5.035045 4.273063 2.963280 4.488384 21 H 4.285662 4.449123 3.743589 2.679705 3.263489 22 H 6.042312 6.044753 5.112335 3.880695 5.070334 6 7 8 9 10 6 H 0.000000 7 H 2.516513 0.000000 8 H 4.190243 2.602955 0.000000 9 O 3.049378 4.291019 4.395118 0.000000 10 O 2.861400 4.127672 3.927823 2.264647 0.000000 11 C 4.218597 5.504357 4.891476 2.695899 1.454109 12 H 4.721888 6.029772 5.389305 3.724806 2.001690 13 H 4.808082 5.671362 4.586435 2.878284 2.081018 14 H 4.419140 6.028935 5.693281 2.532668 2.103689 15 H 3.967768 3.515293 3.116220 2.619424 3.936861 16 C 5.564750 4.550961 2.719642 4.157850 4.734263 17 O 6.316752 5.701581 4.020412 4.258858 5.169324 18 O 6.342652 4.973520 2.754854 5.253106 5.492353 19 C 6.003181 5.914350 4.749206 3.476582 4.889376 20 H 6.011235 5.855904 5.061709 3.668656 5.402228 21 H 5.201355 5.463736 4.468555 2.496117 3.882409 22 H 6.975377 6.990727 5.688599 4.255045 5.603306 11 12 13 14 15 11 C 0.000000 12 H 1.095865 0.000000 13 H 1.094194 1.813338 0.000000 14 H 1.094840 1.815858 1.804863 0.000000 15 H 4.610079 5.580585 4.286704 4.850890 0.000000 16 C 5.116671 5.925852 4.397228 5.651306 2.203032 17 O 5.210180 6.094743 4.362475 5.566866 2.693944 18 O 5.888404 6.563238 5.121234 6.555408 3.299122 19 C 4.800139 5.807637 4.073470 4.876353 2.514168 20 H 5.497353 6.551425 4.910928 5.476955 2.343143 21 H 3.751304 4.788588 3.114092 3.792020 2.324628 22 H 5.254421 6.216997 4.437035 5.249907 3.611591 16 17 18 19 20 16 C 0.000000 17 O 1.382694 0.000000 18 O 1.209303 2.183895 0.000000 19 C 2.461503 1.447166 3.520753 0.000000 20 H 2.849428 2.084864 3.930822 1.093769 0.000000 21 H 2.734093 2.112085 3.861867 1.096561 1.813534 22 H 3.280557 1.991165 4.167298 1.098421 1.803795 21 22 21 H 0.000000 22 H 1.807425 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2540363 0.6197455 0.5070936 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5678038889 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000448 -0.000257 0.000079 Rot= 1.000000 -0.000033 -0.000050 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215911282911 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.77D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.23D-05 Max=9.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.52D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.59D-08 NDo= 69 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 0.000012233 -0.000006133 0.000130407 2 6 -0.000004083 -0.000003885 0.000108427 3 6 -0.000057046 0.000016252 0.000035539 4 6 -0.000050533 0.000029816 -0.000005051 5 6 -0.000011212 -0.000031711 0.000071577 6 1 0.000003497 0.000000686 0.000017067 7 1 0.000002529 -0.000000568 0.000012206 8 1 -0.000009531 0.000002816 0.000001184 9 8 -0.000245610 0.000117962 0.000246728 10 8 0.000319515 -0.000180349 -0.000203775 11 6 0.000305980 -0.000172546 -0.000235523 12 1 0.000030011 -0.000018703 -0.000033142 13 1 0.000034727 -0.000018514 -0.000011596 14 1 0.000015687 -0.000005131 -0.000022137 15 1 0.000000348 -0.000000221 0.000001632 16 6 -0.000135964 0.000094478 -0.000062071 17 8 -0.000038128 0.000035318 0.000021604 18 8 -0.000349225 0.000237165 -0.000314435 19 6 0.000134163 -0.000075176 0.000179804 20 1 0.000016410 -0.000022838 0.000015572 21 1 0.000007172 0.000004729 0.000022201 22 1 0.000019061 -0.000003448 0.000023781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349225 RMS 0.000117357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 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 13 Maximum DWI gradient std dev = 0.013155323 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 22.87552 # OF POINTS ALONG THE PATH = 177 # 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 1.976326 1.147902 -1.025697 2 6 0 1.130241 2.070380 -0.556930 3 6 0 -0.042490 1.731512 0.265502 4 6 0 -0.990787 0.891129 -0.163596 5 6 0 1.776812 -0.302237 -0.772837 6 1 0 2.864172 1.387965 -1.614983 7 1 0 1.277069 3.138946 -0.751434 8 1 0 -0.074479 2.194054 1.261447 9 8 0 1.108366 -1.098632 -1.391920 10 8 0 2.488920 -0.654381 0.347356 11 6 0 2.370672 -2.031288 0.799681 12 1 0 3.181125 -2.110967 1.532991 13 1 0 1.388714 -2.164885 1.263534 14 1 0 2.507348 -2.722140 -0.038591 15 1 0 -0.970973 0.468388 -1.173607 16 6 0 -2.107453 0.472736 0.713638 17 8 0 -2.685320 -0.765052 0.499846 18 8 0 -2.572540 1.093277 1.641549 19 6 0 -2.216480 -1.629680 -0.561741 20 1 0 -2.545030 -1.233344 -1.526788 21 1 0 -1.128190 -1.759000 -0.524371 22 1 0 -2.730616 -2.573042 -0.333239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336626 0.000000 3 C 2.466458 1.471912 0.000000 4 C 3.100470 2.458476 1.337773 0.000000 5 C 1.485478 2.468599 2.919613 3.074883 0.000000 6 H 1.092318 2.142821 3.478927 4.148985 2.179069 7 H 2.128013 1.096003 2.180887 3.246753 3.477347 8 H 3.245191 2.184752 1.098578 2.137283 3.714439 9 O 2.436061 3.277244 3.475807 3.142352 1.210096 10 O 2.322983 3.176172 3.479543 3.841619 1.373294 11 C 3.687107 4.494746 4.501929 4.557174 2.411452 12 H 4.314933 5.104660 5.173283 5.412563 3.249683 13 H 4.069450 4.617182 4.269229 4.127705 2.786913 14 H 4.029092 5.013317 5.140930 5.030735 2.632248 15 H 3.028232 2.713259 2.128051 1.095092 2.881806 16 C 4.489809 3.827463 2.459556 1.480383 4.230568 17 O 5.264752 4.869800 3.643116 2.460596 4.663104 18 O 5.273459 4.415726 2.949916 2.408600 5.166584 19 C 5.050727 4.989089 4.087564 2.831135 4.213437 20 H 5.134597 5.036153 4.273802 2.964347 4.484833 21 H 4.282456 4.445866 3.739829 2.678101 3.259284 22 H 6.039886 6.042982 5.110157 3.880241 5.066233 6 7 8 9 10 6 H 0.000000 7 H 2.516058 0.000000 8 H 4.190382 2.602152 0.000000 9 O 3.052176 4.289027 4.391043 0.000000 10 O 2.857055 4.131011 3.939563 2.264591 0.000000 11 C 4.214906 5.507563 4.903622 2.695623 1.454116 12 H 4.717279 6.033706 5.404248 3.725085 2.001629 13 H 4.804745 5.674785 4.597965 2.875226 2.081216 14 H 4.416480 6.031091 5.703060 2.534646 2.103550 15 H 3.968472 3.516220 3.116266 2.612826 3.942690 16 C 5.565714 4.550835 2.719562 4.152597 4.746704 17 O 6.317028 5.701528 4.019058 4.252306 5.177669 18 O 6.344264 4.972989 2.756175 5.249331 5.508868 19 C 6.002377 5.914445 4.746907 3.467825 4.890650 20 H 6.011531 5.858885 5.062108 3.658365 5.402617 21 H 5.199209 5.461383 4.463865 2.488154 3.881183 22 H 6.973815 6.990224 5.685358 4.246466 5.602502 11 12 13 14 15 11 C 0.000000 12 H 1.095867 0.000000 13 H 1.094189 1.813354 0.000000 14 H 1.094832 1.815868 1.804828 0.000000 15 H 4.616150 5.587366 4.294404 4.854528 0.000000 16 C 5.131388 5.942720 4.413911 5.662991 2.203020 17 O 5.220758 6.106885 4.374986 5.575294 2.694587 18 O 5.908215 6.586625 5.142961 6.571571 3.298577 19 C 4.801743 5.809792 4.076211 4.876650 2.515463 20 H 5.496663 6.551436 4.912026 5.473369 2.344841 21 H 3.750906 4.788195 3.113864 3.792197 2.325399 22 H 5.253585 6.216511 4.436796 5.248363 3.612874 16 17 18 19 20 16 C 0.000000 17 O 1.382662 0.000000 18 O 1.209296 2.183939 0.000000 19 C 2.461428 1.447190 3.520761 0.000000 20 H 2.849858 2.084760 3.930939 1.093774 0.000000 21 H 2.733544 2.112251 3.861714 1.096584 1.813447 22 H 3.280403 1.991209 4.167334 1.098399 1.803827 21 22 21 H 0.000000 22 H 1.807475 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556411 0.6190945 0.5059355 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5178318772 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000447 -0.000252 0.000076 Rot= 1.000000 -0.000034 -0.000050 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.215957699846 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.76D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=9.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.52D-08 Max=1.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.61D-08 NDo= 69 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 0.000011422 -0.000007251 0.000129218 2 6 -0.000004548 -0.000004254 0.000106464 3 6 -0.000056610 0.000016157 0.000034818 4 6 -0.000051315 0.000031588 -0.000006062 5 6 -0.000012039 -0.000032874 0.000072934 6 1 0.000003406 0.000000527 0.000016880 7 1 0.000002458 -0.000000603 0.000011922 8 1 -0.000009285 0.000002657 0.000001274 9 8 -0.000245443 0.000116287 0.000254150 10 8 0.000318019 -0.000178221 -0.000205812 11 6 0.000304285 -0.000169909 -0.000233940 12 1 0.000029783 -0.000018413 -0.000033335 13 1 0.000034855 -0.000018124 -0.000011354 14 1 0.000015271 -0.000005005 -0.000021749 15 1 0.000000097 0.000000123 0.000001381 16 6 -0.000134420 0.000093145 -0.000062327 17 8 -0.000036770 0.000035145 0.000019949 18 8 -0.000344101 0.000231122 -0.000310647 19 6 0.000132793 -0.000071634 0.000175955 20 1 0.000016202 -0.000022221 0.000015303 21 1 0.000007057 0.000004919 0.000021681 22 1 0.000018882 -0.000003161 0.000023297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344101 RMS 0.000116537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 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 13 Maximum DWI gradient std dev = 0.013336895 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 23.05149 # OF POINTS ALONG THE PATH = 178 # 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 1.976640 1.147803 -1.021910 2 6 0 1.130136 2.070244 -0.553825 3 6 0 -0.044174 1.731985 0.266543 4 6 0 -0.992250 0.892073 -0.163874 5 6 0 1.776569 -0.302495 -0.770759 6 1 0 2.865673 1.388267 -1.609288 7 1 0 1.277999 3.138883 -0.747360 8 1 0 -0.077786 2.195057 1.262185 9 8 0 1.102400 -1.096559 -1.386706 10 8 0 2.496361 -0.658354 0.343313 11 6 0 2.379678 -2.036326 0.792813 12 1 0 3.193082 -2.117813 1.522651 13 1 0 1.399592 -2.171169 1.260242 14 1 0 2.512992 -2.725023 -0.047759 15 1 0 -0.970818 0.468471 -1.173549 16 6 0 -2.111149 0.475268 0.711346 17 8 0 -2.686219 -0.764269 0.500372 18 8 0 -2.580381 1.098729 1.635195 19 6 0 -2.212542 -1.631916 -0.556629 20 1 0 -2.540249 -1.240395 -1.523929 21 1 0 -1.123919 -1.757815 -0.516674 22 1 0 -2.724345 -2.575846 -0.325353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336626 0.000000 3 C 2.466793 1.471879 0.000000 4 C 3.100957 2.458592 1.337744 0.000000 5 C 1.485420 2.468771 2.920653 3.075982 0.000000 6 H 1.092344 2.142705 3.479094 4.149579 2.178980 7 H 2.127880 1.096042 2.180711 3.246943 3.477384 8 H 3.245689 2.184616 1.098576 2.137208 3.716082 9 O 2.436090 3.274615 3.471099 3.136484 1.210136 10 O 2.322961 3.180671 3.489117 3.851165 1.373278 11 C 3.687050 4.498744 4.511340 4.567348 2.411362 12 H 4.314948 5.109532 5.184456 5.424093 3.249865 13 H 4.069002 4.620934 4.278612 4.139139 2.785502 14 H 4.029321 5.016272 5.148089 5.038214 2.633190 15 H 3.028530 2.713622 2.128145 1.095145 2.881798 16 C 4.490712 3.827602 2.459588 1.480429 4.232718 17 O 5.264562 4.869328 3.642301 2.460532 4.663205 18 O 5.275325 4.416287 2.950689 2.408633 5.170595 19 C 5.049017 4.987935 4.085984 2.830881 4.210251 20 H 5.133985 5.037178 4.274485 2.965379 4.481276 21 H 4.279175 4.442542 3.736038 2.676511 3.255049 22 H 6.037384 6.041140 5.107941 3.879779 5.062088 6 7 8 9 10 6 H 0.000000 7 H 2.515609 0.000000 8 H 4.190492 2.601390 0.000000 9 O 3.055001 4.287023 4.386821 0.000000 10 O 2.852665 4.134365 3.951267 2.264534 0.000000 11 C 4.211189 5.510772 4.915693 2.695348 1.454122 12 H 4.712625 6.037660 5.419158 3.725355 2.001570 13 H 4.801373 5.678195 4.609401 2.872184 2.081411 14 H 4.413832 6.033245 5.712729 2.536621 2.103411 15 H 3.969200 3.517089 3.116313 2.606335 3.948662 16 C 5.566657 4.550713 2.719497 4.147211 4.759170 17 O 6.317244 5.701442 4.017697 4.245599 5.186041 18 O 6.345865 4.972513 2.757545 5.245383 5.525360 19 C 6.001488 5.914455 4.744575 3.458970 4.891982 20 H 6.011750 5.861753 5.062459 3.648070 5.403037 21 H 5.196968 5.458944 4.459140 2.480062 3.880054 22 H 6.972157 6.989633 5.682083 4.237775 5.601755 11 12 13 14 15 11 C 0.000000 12 H 1.095869 0.000000 13 H 1.094185 1.813370 0.000000 14 H 1.094824 1.815878 1.804794 0.000000 15 H 4.622381 5.594320 4.302311 4.858265 0.000000 16 C 5.146092 5.959627 4.430601 5.674574 2.203005 17 O 5.231344 6.119094 4.387553 5.583619 2.695229 18 O 5.927930 6.609968 5.164592 6.587554 3.298024 19 C 4.803439 5.812080 4.079133 4.876936 2.516763 20 H 5.496043 6.551534 4.913278 5.469776 2.346509 21 H 3.750669 4.788000 3.113905 3.792426 2.326214 22 H 5.252849 6.216176 4.436748 5.246810 3.614161 16 17 18 19 20 16 C 0.000000 17 O 1.382630 0.000000 18 O 1.209289 2.183984 0.000000 19 C 2.461354 1.447215 3.520770 0.000000 20 H 2.850277 2.084658 3.931053 1.093779 0.000000 21 H 2.733005 2.112415 3.861563 1.096607 1.813361 22 H 3.280251 1.991253 4.167370 1.098378 1.803859 21 22 21 H 0.000000 22 H 1.807524 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572902 0.6184393 0.5047853 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4689499337 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000446 -0.000247 0.000072 Rot= 1.000000 -0.000034 -0.000050 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216003759840 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.76D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.21D-05 Max=9.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.52D-08 Max=1.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.62D-08 NDo= 69 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 0.000010734 -0.000008219 0.000128160 2 6 -0.000005038 -0.000004619 0.000104609 3 6 -0.000056277 0.000016027 0.000034075 4 6 -0.000051968 0.000032967 -0.000006966 5 6 -0.000012545 -0.000033895 0.000074206 6 1 0.000003323 0.000000392 0.000016714 7 1 0.000002382 -0.000000636 0.000011654 8 1 -0.000009079 0.000002521 0.000001336 9 8 -0.000244388 0.000114573 0.000260890 10 8 0.000316444 -0.000176065 -0.000207670 11 6 0.000302669 -0.000167372 -0.000232556 12 1 0.000029549 -0.000018129 -0.000033547 13 1 0.000034999 -0.000017756 -0.000011143 14 1 0.000014875 -0.000004865 -0.000021376 15 1 -0.000000119 0.000000403 0.000001174 16 6 -0.000132964 0.000091843 -0.000062523 17 8 -0.000035932 0.000035119 0.000018474 18 8 -0.000339090 0.000225487 -0.000307029 19 6 0.000130923 -0.000068312 0.000172413 20 1 0.000015990 -0.000021615 0.000015049 21 1 0.000006905 0.000005051 0.000021225 22 1 0.000018607 -0.000002896 0.000022832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339090 RMS 0.000115719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 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 13 Maximum DWI gradient std dev = 0.013516642 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 23.22747 # OF POINTS ALONG THE PATH = 179 # 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 1.976937 1.147678 -1.018124 2 6 0 1.130015 2.070097 -0.550748 3 6 0 -0.045863 1.732459 0.267569 4 6 0 -0.993746 0.893058 -0.164177 5 6 0 1.776318 -0.302769 -0.768629 6 1 0 2.867153 1.388524 -1.603601 7 1 0 1.278905 3.138801 -0.743344 8 1 0 -0.081051 2.196017 1.262927 9 8 0 1.096405 -1.094517 -1.381316 10 8 0 2.503835 -0.662312 0.339207 11 6 0 2.388706 -2.041325 0.785928 12 1 0 3.205116 -2.124619 1.512200 13 1 0 1.410549 -2.177376 1.257024 14 1 0 2.518542 -2.727893 -0.056917 15 1 0 -0.970736 0.468647 -1.173536 16 6 0 -2.114835 0.477787 0.709043 17 8 0 -2.687111 -0.763479 0.500868 18 8 0 -2.588167 1.104094 1.628858 19 6 0 -2.208637 -1.634070 -0.551576 20 1 0 -2.535487 -1.247315 -1.521086 21 1 0 -1.119698 -1.756566 -0.509070 22 1 0 -2.718130 -2.578549 -0.317558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336627 0.000000 3 C 2.467123 1.471846 0.000000 4 C 3.101454 2.458703 1.337715 0.000000 5 C 1.485360 2.468941 2.921678 3.077112 0.000000 6 H 1.092370 2.142589 3.479257 4.150176 2.178892 7 H 2.127751 1.096080 2.180540 3.247112 3.477422 8 H 3.246155 2.184480 1.098572 2.137134 3.717656 9 O 2.436121 3.271964 3.466322 3.130593 1.210178 10 O 2.322937 3.185194 3.498717 3.860783 1.373264 11 C 3.686991 4.502754 4.520759 4.577585 2.411274 12 H 4.314961 5.114434 5.195673 5.435721 3.250043 13 H 4.068548 4.624690 4.288003 4.150664 2.784099 14 H 4.029555 5.019221 5.155212 5.045688 2.634133 15 H 3.028863 2.713975 2.128237 1.095198 2.881898 16 C 4.491599 3.827739 2.459624 1.480475 4.234838 17 O 5.264333 4.868830 3.641473 2.460465 4.663268 18 O 5.277176 4.416867 2.951484 2.408669 5.174546 19 C 5.047259 4.986728 4.084374 2.830621 4.207059 20 H 5.133316 5.038123 4.275111 2.966372 4.477725 21 H 4.275853 4.439177 3.732236 2.674943 3.250815 22 H 6.034833 6.039247 5.105700 3.879314 5.057934 6 7 8 9 10 6 H 0.000000 7 H 2.515163 0.000000 8 H 4.190576 2.600662 0.000000 9 O 3.057850 4.285008 4.382469 0.000000 10 O 2.848233 4.137733 3.962945 2.264477 0.000000 11 C 4.207448 5.513985 4.927706 2.695075 1.454129 12 H 4.707930 6.041635 5.434052 3.725614 2.001511 13 H 4.797969 5.681597 4.620765 2.869165 2.081605 14 H 4.411196 6.035394 5.722304 2.538587 2.103273 15 H 3.969952 3.517907 3.116359 2.599947 3.954757 16 C 5.567582 4.550593 2.719445 4.141715 4.771658 17 O 6.317416 5.701328 4.016329 4.238773 5.194448 18 O 6.347456 4.972084 2.758955 5.241288 5.541829 19 C 6.000540 5.914392 4.742216 3.450057 4.893384 20 H 6.011902 5.864510 5.062758 3.637791 5.403488 21 H 5.194667 5.456445 4.454399 2.471889 3.879041 22 H 6.970434 6.988968 5.678785 4.229020 5.601091 11 12 13 14 15 11 C 0.000000 12 H 1.095872 0.000000 13 H 1.094181 1.813386 0.000000 14 H 1.094816 1.815889 1.804760 0.000000 15 H 4.628748 5.601423 4.310403 4.862075 0.000000 16 C 5.160787 5.976576 4.447303 5.686059 2.202987 17 O 5.241952 6.131381 4.400193 5.591858 2.695868 18 O 5.947558 6.633274 5.186139 6.603366 3.297466 19 C 4.805241 5.814511 4.082245 4.877229 2.518066 20 H 5.495493 6.551718 4.914683 5.466179 2.348140 21 H 3.750600 4.788007 3.114212 3.792718 2.327075 22 H 5.252243 6.216020 4.436918 5.245281 3.615451 16 17 18 19 20 16 C 0.000000 17 O 1.382598 0.000000 18 O 1.209282 2.184029 0.000000 19 C 2.461280 1.447240 3.520778 0.000000 20 H 2.850684 2.084559 3.931164 1.093783 0.000000 21 H 2.732476 2.112576 3.861413 1.096632 1.813277 22 H 3.280101 1.991296 4.167407 1.098356 1.803891 21 22 21 H 0.000000 22 H 1.807572 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2589837 0.6177772 0.5036411 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4208901466 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000445 -0.000243 0.000069 Rot= 1.000000 -0.000035 -0.000050 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216049466636 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.75D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=9.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.53D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.63D-08 NDo= 69 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 0.000010158 -0.000009056 0.000127212 2 6 -0.000005551 -0.000004982 0.000102870 3 6 -0.000056036 0.000015863 0.000033314 4 6 -0.000052500 0.000033956 -0.000007759 5 6 -0.000012732 -0.000034774 0.000075398 6 1 0.000003249 0.000000283 0.000016570 7 1 0.000002298 -0.000000667 0.000011401 8 1 -0.000008907 0.000002407 0.000001370 9 8 -0.000242468 0.000112815 0.000266935 10 8 0.000314788 -0.000173870 -0.000209342 11 6 0.000301131 -0.000164911 -0.000231349 12 1 0.000029312 -0.000017852 -0.000033775 13 1 0.000035156 -0.000017410 -0.000010962 14 1 0.000014496 -0.000004713 -0.000021018 15 1 -0.000000299 0.000000619 0.000001006 16 6 -0.000131592 0.000090570 -0.000062661 17 8 -0.000035619 0.000035232 0.000017163 18 8 -0.000334169 0.000220238 -0.000303567 19 6 0.000128556 -0.000065198 0.000169170 20 1 0.000015770 -0.000021024 0.000014811 21 1 0.000006720 0.000005125 0.000020829 22 1 0.000018239 -0.000002652 0.000022385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334169 RMS 0.000114894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 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 = 0.013695126 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 133 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 23.40344 # OF POINTS ALONG THE PATH = 180 # 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 1.977221 1.147531 -1.014336 2 6 0 1.129878 2.069938 -0.547698 3 6 0 -0.047558 1.732932 0.268581 4 6 0 -0.995270 0.894074 -0.164504 5 6 0 1.776067 -0.303057 -0.766447 6 1 0 2.868615 1.388745 -1.597915 7 1 0 1.279785 3.138702 -0.739383 8 1 0 -0.084284 2.196941 1.263669 9 8 0 1.090403 -1.092506 -1.375762 10 8 0 2.511340 -0.666255 0.335041 11 6 0 2.397759 -2.046288 0.779021 12 1 0 3.217230 -2.131387 1.501630 13 1 0 1.421589 -2.183512 1.253873 14 1 0 2.524003 -2.730747 -0.066073 15 1 0 -0.970715 0.468894 -1.173558 16 6 0 -2.118514 0.480292 0.706731 17 8 0 -2.688008 -0.762680 0.501337 18 8 0 -2.595899 1.109381 1.622534 19 6 0 -2.204781 -1.636148 -0.546576 20 1 0 -2.530745 -1.254107 -1.518255 21 1 0 -1.115545 -1.755273 -0.501538 22 1 0 -2.712001 -2.581150 -0.309850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336629 0.000000 3 C 2.467448 1.471814 0.000000 4 C 3.101961 2.458810 1.337686 0.000000 5 C 1.485300 2.469112 2.922694 3.078274 0.000000 6 H 1.092397 2.142472 3.479416 4.150780 2.178805 7 H 2.127623 1.096117 2.180372 3.247263 3.477460 8 H 3.246594 2.184346 1.098569 2.137062 3.719176 9 O 2.436153 3.269296 3.461490 3.124689 1.210219 10 O 2.322912 3.189736 3.508343 3.870464 1.373250 11 C 3.686930 4.506774 4.530190 4.587877 2.411187 12 H 4.314974 5.119366 5.206938 5.447437 3.250217 13 H 4.068089 4.628454 4.297408 4.162275 2.782707 14 H 4.029790 5.022163 5.162300 5.053147 2.635073 15 H 3.029229 2.714320 2.128328 1.095250 2.882093 16 C 4.492475 3.827873 2.459663 1.480521 4.236939 17 O 5.264080 4.868310 3.640636 2.460394 4.663314 18 O 5.279012 4.417464 2.952295 2.408708 5.178446 19 C 5.045475 4.985481 4.082744 2.830357 4.203883 20 H 5.132597 5.038989 4.275676 2.967323 4.474186 21 H 4.272521 4.435796 3.728438 2.673406 3.246618 22 H 6.032260 6.037318 5.103444 3.878849 5.053805 6 7 8 9 10 6 H 0.000000 7 H 2.514718 0.000000 8 H 4.190639 2.599964 0.000000 9 O 3.060718 4.282985 4.378007 0.000000 10 O 2.843763 4.141112 3.974608 2.264420 0.000000 11 C 4.203686 5.517203 4.939678 2.694804 1.454135 12 H 4.703194 6.045632 5.448949 3.725862 2.001455 13 H 4.794538 5.684992 4.632075 2.866175 2.081797 14 H 4.408572 6.037537 5.731796 2.540537 2.103135 15 H 3.970725 3.518684 3.116406 2.593658 3.960952 16 C 5.568495 4.550475 2.719403 4.136135 4.784169 17 O 6.317558 5.701188 4.014958 4.231864 5.202900 18 O 6.349035 4.971692 2.760395 5.237070 5.558274 19 C 5.999554 5.914269 4.739839 3.441124 4.894869 20 H 6.011996 5.867159 5.063003 3.627551 5.403970 21 H 5.192343 5.453913 4.449657 2.463683 3.878159 22 H 6.968676 6.988244 5.675475 4.220249 5.600536 11 12 13 14 15 11 C 0.000000 12 H 1.095874 0.000000 13 H 1.094177 1.813402 0.000000 14 H 1.094808 1.815899 1.804727 0.000000 15 H 4.635226 5.608652 4.318657 4.865930 0.000000 16 C 5.175476 5.993571 4.464027 5.697452 2.202966 17 O 5.252597 6.143759 4.412919 5.600026 2.696506 18 O 5.967108 6.656550 5.207616 6.619016 3.296904 19 C 4.807161 5.817097 4.085558 4.877543 2.519371 20 H 5.495013 6.551987 4.916241 5.462579 2.349732 21 H 3.750710 4.788223 3.114788 3.793084 2.327983 22 H 5.251796 6.216071 4.437332 5.243810 3.616743 16 17 18 19 20 16 C 0.000000 17 O 1.382566 0.000000 18 O 1.209274 2.184074 0.000000 19 C 2.461207 1.447265 3.520787 0.000000 20 H 2.851077 2.084463 3.931269 1.093786 0.000000 21 H 2.731961 2.112732 3.861265 1.096656 1.813194 22 H 3.279953 1.991339 4.167446 1.098334 1.803923 21 22 21 H 0.000000 22 H 1.807620 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2607219 0.6171057 0.5025006 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3733818685 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000443 -0.000239 0.000066 Rot= 1.000000 -0.000035 -0.000050 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216094820802 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.75D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=9.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.53D-08 Max=1.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.65D-08 NDo= 69 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 0.000009694 -0.000009757 0.000126372 2 6 -0.000006087 -0.000005344 0.000101238 3 6 -0.000055872 0.000015651 0.000032543 4 6 -0.000052913 0.000034576 -0.000008445 5 6 -0.000012607 -0.000035517 0.000076502 6 1 0.000003182 0.000000197 0.000016444 7 1 0.000002208 -0.000000696 0.000011163 8 1 -0.000008770 0.000002314 0.000001379 9 8 -0.000239723 0.000110996 0.000272281 10 8 0.000313049 -0.000171621 -0.000210812 11 6 0.000299668 -0.000162514 -0.000230302 12 1 0.000029067 -0.000017575 -0.000034018 13 1 0.000035327 -0.000017086 -0.000010809 14 1 0.000014135 -0.000004546 -0.000020672 15 1 -0.000000444 0.000000774 0.000000876 16 6 -0.000130300 0.000089320 -0.000062743 17 8 -0.000035815 0.000035484 0.000015999 18 8 -0.000329317 0.000215356 -0.000300244 19 6 0.000125693 -0.000062285 0.000166209 20 1 0.000015546 -0.000020445 0.000014590 21 1 0.000006500 0.000005144 0.000020494 22 1 0.000017780 -0.000002427 0.000021957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329317 RMS 0.000114054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 16 Maximum DWI gradient std dev = 0.013871686 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 134 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 23.57942 # OF POINTS ALONG THE PATH = 181 # 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 1.977496 1.147363 -1.010543 2 6 0 1.129722 2.069767 -0.544671 3 6 0 -0.049262 1.733401 0.269578 4 6 0 -0.996820 0.895111 -0.164849 5 6 0 1.775826 -0.303356 -0.764217 6 1 0 2.870064 1.388937 -1.592224 7 1 0 1.280637 3.138585 -0.735472 8 1 0 -0.087498 2.197839 1.264404 9 8 0 1.084411 -1.090526 -1.370055 10 8 0 2.518874 -0.670181 0.330816 11 6 0 2.406840 -2.051215 0.772086 12 1 0 3.229425 -2.138118 1.490936 13 1 0 1.432715 -2.189584 1.250783 14 1 0 2.529379 -2.733581 -0.075233 15 1 0 -0.970744 0.469188 -1.173610 16 6 0 -2.122187 0.482783 0.704410 17 8 0 -2.688921 -0.761868 0.501783 18 8 0 -2.603580 1.114596 1.616222 19 6 0 -2.200989 -1.638155 -0.541621 20 1 0 -2.526024 -1.260773 -1.515432 21 1 0 -1.111477 -1.753957 -0.494061 22 1 0 -2.705989 -2.583647 -0.302225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336632 0.000000 3 C 2.467771 1.471783 0.000000 4 C 3.102480 2.458914 1.337656 0.000000 5 C 1.485239 2.469284 2.923706 3.079468 0.000000 6 H 1.092423 2.142355 3.479572 4.151392 2.178717 7 H 2.127496 1.096154 2.180206 3.247399 3.477499 8 H 3.247011 2.184212 1.098564 2.136992 3.720653 9 O 2.436186 3.266614 3.456614 3.118781 1.210261 10 O 2.322886 3.194297 3.517994 3.880197 1.373237 11 C 3.686869 4.510806 4.539633 4.598215 2.411103 12 H 4.314986 5.124328 5.218253 5.459235 3.250387 13 H 4.067628 4.632227 4.306835 4.173966 2.781332 14 H 4.030026 5.025093 5.169353 5.060584 2.636008 15 H 3.029626 2.714659 2.128416 1.095303 2.882373 16 C 4.493342 3.828006 2.459704 1.480566 4.239031 17 O 5.263814 4.867777 3.639792 2.460322 4.663363 18 O 5.280835 4.418071 2.953119 2.408748 5.182303 19 C 5.043683 4.984208 4.081099 2.830091 4.200749 20 H 5.131835 5.039777 4.276178 2.968228 4.470670 21 H 4.269211 4.432426 3.724663 2.671907 3.242490 22 H 6.029692 6.035372 5.101183 3.878387 5.049735 6 7 8 9 10 6 H 0.000000 7 H 2.514273 0.000000 8 H 4.190683 2.599289 0.000000 9 O 3.063602 4.280956 4.373453 0.000000 10 O 2.839258 4.144503 3.986264 2.264362 0.000000 11 C 4.199903 5.520425 4.951622 2.694533 1.454141 12 H 4.698418 6.049650 5.463865 3.726097 2.001399 13 H 4.791083 5.688385 4.643351 2.863221 2.081986 14 H 4.405960 6.039670 5.741217 2.542464 2.102999 15 H 3.971522 3.519427 3.116452 2.587463 3.967228 16 C 5.569399 4.550358 2.719369 4.130494 4.796701 17 O 6.317685 5.701029 4.013584 4.224906 5.211407 18 O 6.350603 4.971332 2.761858 5.232751 5.574695 19 C 5.998553 5.914098 4.737449 3.432209 4.896451 20 H 6.012041 5.869699 5.063191 3.617370 5.404483 21 H 5.190030 5.451373 4.444933 2.455490 3.877427 22 H 6.966914 6.987477 5.672163 4.211508 5.600115 11 12 13 14 15 11 C 0.000000 12 H 1.095876 0.000000 13 H 1.094174 1.813419 0.000000 14 H 1.094800 1.815909 1.804695 0.000000 15 H 4.641793 5.615984 4.327051 4.869808 0.000000 16 C 5.190165 6.010615 4.480781 5.708757 2.202944 17 O 5.263293 6.156241 4.425749 5.608142 2.697141 18 O 5.986588 6.679804 5.229037 6.634512 3.296341 19 C 4.809214 5.819850 4.089082 4.877895 2.520676 20 H 5.494606 6.552342 4.917953 5.458978 2.351278 21 H 3.751006 4.788655 3.115632 3.793536 2.328942 22 H 5.251538 6.216355 4.438017 5.242432 3.618037 16 17 18 19 20 16 C 0.000000 17 O 1.382534 0.000000 18 O 1.209267 2.184118 0.000000 19 C 2.461134 1.447290 3.520795 0.000000 20 H 2.851451 2.084371 3.931367 1.093789 0.000000 21 H 2.731460 2.112883 3.861121 1.096681 1.813112 22 H 3.279807 1.991382 4.167484 1.098312 1.803955 21 22 21 H 0.000000 22 H 1.807666 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2625047 0.6164224 0.5013619 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3261544392 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000441 -0.000235 0.000063 Rot= 1.000000 -0.000035 -0.000050 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216139820467 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.46D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.74D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.23D-05 Max=9.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.50D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.54D-08 Max=1.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.66D-08 NDo= 69 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 0.000009335 -0.000010328 0.000125636 2 6 -0.000006637 -0.000005708 0.000099707 3 6 -0.000055788 0.000015397 0.000031765 4 6 -0.000053207 0.000034831 -0.000009019 5 6 -0.000012193 -0.000036135 0.000077521 6 1 0.000003121 0.000000134 0.000016334 7 1 0.000002112 -0.000000724 0.000010938 8 1 -0.000008663 0.000002241 0.000001365 9 8 -0.000236195 0.000109110 0.000276932 10 8 0.000311233 -0.000169308 -0.000212078 11 6 0.000298275 -0.000160161 -0.000229395 12 1 0.000028816 -0.000017301 -0.000034272 13 1 0.000035510 -0.000016778 -0.000010684 14 1 0.000013793 -0.000004365 -0.000020337 15 1 -0.000000559 0.000000869 0.000000781 16 6 -0.000129080 0.000088090 -0.000062758 17 8 -0.000036514 0.000035867 0.000014962 18 8 -0.000324512 0.000210821 -0.000297053 19 6 0.000122360 -0.000059564 0.000163514 20 1 0.000015311 -0.000019879 0.000014384 21 1 0.000006247 0.000005115 0.000020213 22 1 0.000017236 -0.000002223 0.000021544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324512 RMS 0.000113196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 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 = 0.014047982 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 135 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 23.75539 # OF POINTS ALONG THE PATH = 182 # 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 1.977763 1.147180 -1.006740 2 6 0 1.129547 2.069584 -0.541665 3 6 0 -0.050977 1.733867 0.270559 4 6 0 -0.998391 0.896158 -0.165212 5 6 0 1.775600 -0.303665 -0.761941 6 1 0 2.871503 1.389110 -1.586523 7 1 0 1.281458 3.138453 -0.731608 8 1 0 -0.090704 2.198718 1.265130 9 8 0 1.078449 -1.088579 -1.364206 10 8 0 2.526436 -0.674088 0.326535 11 6 0 2.415953 -2.056108 0.765119 12 1 0 3.241702 -2.144814 1.480113 13 1 0 1.443933 -2.195598 1.247747 14 1 0 2.534678 -2.736392 -0.084404 15 1 0 -0.970812 0.469509 -1.173682 16 6 0 -2.125856 0.485261 0.702081 17 8 0 -2.689861 -0.761039 0.502209 18 8 0 -2.611209 1.119746 1.609919 19 6 0 -2.197276 -1.640096 -0.536703 20 1 0 -2.521330 -1.267317 -1.512614 21 1 0 -1.107510 -1.752636 -0.486621 22 1 0 -2.700122 -2.586041 -0.294678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336636 0.000000 3 C 2.468093 1.471752 0.000000 4 C 3.103010 2.459018 1.337627 0.000000 5 C 1.485176 2.469457 2.924719 3.080696 0.000000 6 H 1.092450 2.142237 3.479727 4.152012 2.178629 7 H 2.127371 1.096191 2.180043 3.247523 3.477538 8 H 3.247411 2.184078 1.098560 2.136922 3.722100 9 O 2.436219 3.263920 3.451704 3.112881 1.210302 10 O 2.322860 3.198875 3.527667 3.889973 1.373225 11 C 3.686808 4.514849 4.549093 4.608593 2.411021 12 H 4.314998 5.129321 5.229620 5.471105 3.250552 13 H 4.067168 4.636013 4.316289 4.185732 2.779975 14 H 4.030259 5.028010 5.176372 5.067990 2.636933 15 H 3.030050 2.714994 2.128504 1.095355 2.882726 16 C 4.494207 3.828138 2.459746 1.480612 4.241124 17 O 5.263549 4.867236 3.638946 2.460249 4.663434 18 O 5.282643 4.418683 2.953949 2.408789 5.186127 19 C 5.041903 4.982921 4.079448 2.829825 4.197681 20 H 5.131037 5.040492 4.276617 2.969084 4.467185 21 H 4.265954 4.429088 3.720925 2.670453 3.238463 22 H 6.027153 6.033424 5.098927 3.877932 5.045757 6 7 8 9 10 6 H 0.000000 7 H 2.513826 0.000000 8 H 4.190710 2.598632 0.000000 9 O 3.066497 4.278924 4.368826 0.000000 10 O 2.834721 4.147903 3.997923 2.264304 0.000000 11 C 4.196102 5.523652 4.963555 2.694263 1.454147 12 H 4.693604 6.053691 5.478815 3.726319 2.001346 13 H 4.787606 5.691779 4.654613 2.860310 2.082171 14 H 4.403360 6.041791 5.750581 2.544364 2.102864 15 H 3.972340 3.520143 3.116497 2.581358 3.973564 16 C 5.570300 4.550240 2.719339 4.124814 4.809256 17 O 6.317809 5.700853 4.012210 4.217933 5.219979 18 O 6.352159 4.970994 2.763332 5.228355 5.591092 19 C 5.997560 5.913891 4.735054 3.423348 4.898143 20 H 6.012047 5.872136 5.063319 3.607268 5.405028 21 H 5.187764 5.448847 4.440239 2.447355 3.876861 22 H 6.965176 6.986681 5.668860 4.202842 5.599855 11 12 13 14 15 11 C 0.000000 12 H 1.095878 0.000000 13 H 1.094171 1.813435 0.000000 14 H 1.094793 1.815919 1.804663 0.000000 15 H 4.648426 5.623397 4.335564 4.873683 0.000000 16 C 5.204859 6.027712 4.497572 5.719981 2.202922 17 O 5.274056 6.168839 4.438699 5.616222 2.697775 18 O 6.006005 6.703042 5.250415 6.649864 3.295777 19 C 4.811412 5.822780 4.092829 4.878302 2.521982 20 H 5.494272 6.552783 4.919819 5.455381 2.352774 21 H 3.751498 4.789310 3.116746 3.794086 2.329951 22 H 5.251496 6.216899 4.438999 5.241178 3.619330 16 17 18 19 20 16 C 0.000000 17 O 1.382503 0.000000 18 O 1.209260 2.184161 0.000000 19 C 2.461062 1.447314 3.520803 0.000000 20 H 2.851807 2.084282 3.931458 1.093791 0.000000 21 H 2.730975 2.113028 3.860981 1.096706 1.813032 22 H 3.279665 1.991423 4.167524 1.098290 1.803987 21 22 21 H 0.000000 22 H 1.807711 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643321 0.6157248 0.5002230 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2789429632 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000439 -0.000232 0.000060 Rot= 1.000000 -0.000036 -0.000051 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216184462098 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.73D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.23D-05 Max=9.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=7.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.54D-08 Max=1.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.68D-08 NDo= 69 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 0.000009076 -0.000010784 0.000124984 2 6 -0.000007203 -0.000006077 0.000098276 3 6 -0.000055761 0.000015098 0.000030984 4 6 -0.000053393 0.000034743 -0.000009483 5 6 -0.000011498 -0.000036621 0.000078447 6 1 0.000003066 0.000000091 0.000016240 7 1 0.000002011 -0.000000749 0.000010729 8 1 -0.000008585 0.000002186 0.000001332 9 8 -0.000231947 0.000107144 0.000280910 10 8 0.000309339 -0.000166925 -0.000213133 11 6 0.000296941 -0.000157842 -0.000228610 12 1 0.000028558 -0.000017024 -0.000034537 13 1 0.000035705 -0.000016489 -0.000010585 14 1 0.000013469 -0.000004171 -0.000020010 15 1 -0.000000643 0.000000909 0.000000720 16 6 -0.000127923 0.000086880 -0.000062724 17 8 -0.000037688 0.000036370 0.000014043 18 8 -0.000319742 0.000206609 -0.000293973 19 6 0.000118577 -0.000057025 0.000161065 20 1 0.000015067 -0.000019327 0.000014195 21 1 0.000005961 0.000005041 0.000019980 22 1 0.000016614 -0.000002036 0.000021148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319742 RMS 0.000112315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 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 18 Maximum DWI gradient std dev = 0.014222522 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 136 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 23.93137 # OF POINTS ALONG THE PATH = 183 # 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 1.978026 1.146983 -1.002926 2 6 0 1.129354 2.069389 -0.538677 3 6 0 -0.052707 1.734326 0.271525 4 6 0 -0.999980 0.897205 -0.165588 5 6 0 1.775399 -0.303983 -0.759621 6 1 0 2.872934 1.389269 -1.580806 7 1 0 1.282247 3.138304 -0.727784 8 1 0 -0.093911 2.199585 1.265840 9 8 0 1.072535 -1.086663 -1.358227 10 8 0 2.534024 -0.677974 0.322200 11 6 0 2.425100 -2.060968 0.758116 12 1 0 3.254065 -2.151477 1.469155 13 1 0 1.455247 -2.201562 1.244759 14 1 0 2.539904 -2.739178 -0.093592 15 1 0 -0.970907 0.469836 -1.173767 16 6 0 -2.129525 0.487724 0.699745 17 8 0 -2.690841 -0.760190 0.502616 18 8 0 -2.618788 1.124840 1.603623 19 6 0 -2.193655 -1.641976 -0.531815 20 1 0 -2.516664 -1.273741 -1.509798 21 1 0 -1.103659 -1.751327 -0.479202 22 1 0 -2.694425 -2.588331 -0.287203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336640 0.000000 3 C 2.468416 1.471721 0.000000 4 C 3.103553 2.459120 1.337597 0.000000 5 C 1.485112 2.469633 2.925738 3.081957 0.000000 6 H 1.092478 2.142118 3.479881 4.152642 2.178539 7 H 2.127245 1.096229 2.179879 3.247637 3.477579 8 H 3.247799 2.183943 1.098556 2.136853 3.723529 9 O 2.436252 3.261220 3.446772 3.106998 1.210344 10 O 2.322834 3.203468 3.537363 3.899783 1.373214 11 C 3.686745 4.518902 4.558569 4.619003 2.410940 12 H 4.315008 5.134344 5.241042 5.483041 3.250712 13 H 4.066711 4.639814 4.325775 4.197568 2.778640 14 H 4.030488 5.030911 5.183356 5.075356 2.637846 15 H 3.030498 2.715328 2.128590 1.095406 2.883142 16 C 4.495073 3.828268 2.459788 1.480657 4.243227 17 O 5.263297 4.866693 3.638100 2.460177 4.663547 18 O 5.284439 4.419297 2.954781 2.408831 5.189927 19 C 5.040155 4.981633 4.077797 2.829562 4.194700 20 H 5.130211 5.041135 4.276992 2.969888 4.463743 21 H 4.262777 4.425806 3.717240 2.669049 3.234566 22 H 6.024668 6.031491 5.096687 3.877486 5.041900 6 7 8 9 10 6 H 0.000000 7 H 2.513376 0.000000 8 H 4.190725 2.597988 0.000000 9 O 3.069400 4.276889 4.364143 0.000000 10 O 2.830156 4.151312 4.009594 2.264246 0.000000 11 C 4.192284 5.526883 4.975491 2.693995 1.454153 12 H 4.688753 6.057754 5.493816 3.726525 2.001294 13 H 4.784111 5.695175 4.665879 2.857447 2.082354 14 H 4.400771 6.043897 5.759897 2.546228 2.102731 15 H 3.973179 3.520841 3.116542 2.575339 3.979941 16 C 5.571202 4.550120 2.719311 4.119117 4.821834 17 O 6.317945 5.700664 4.010838 4.210977 5.228626 18 O 6.353702 4.970671 2.764811 5.223903 5.607465 19 C 5.996595 5.913660 4.732660 3.414576 4.899959 20 H 6.012024 5.874471 5.063387 3.597266 5.405609 21 H 5.185573 5.446360 4.435591 2.439320 3.876477 22 H 6.963491 6.985870 5.665576 4.194292 5.599779 11 12 13 14 15 11 C 0.000000 12 H 1.095879 0.000000 13 H 1.094168 1.813452 0.000000 14 H 1.094785 1.815929 1.804632 0.000000 15 H 4.655105 5.630871 4.344176 4.877535 0.000000 16 C 5.219563 6.044866 4.514409 5.731129 2.202898 17 O 5.284899 6.181568 4.451783 5.624283 2.698407 18 O 6.025368 6.726272 5.271764 6.665079 3.295215 19 C 4.813769 5.825901 4.096808 4.878778 2.523285 20 H 5.494015 6.553312 4.921841 5.451792 2.354218 21 H 3.752196 4.790196 3.118133 3.794746 2.331011 22 H 5.251699 6.217730 4.440301 5.240081 3.620621 16 17 18 19 20 16 C 0.000000 17 O 1.382471 0.000000 18 O 1.209252 2.184204 0.000000 19 C 2.460990 1.447338 3.520810 0.000000 20 H 2.852142 2.084199 3.931540 1.093793 0.000000 21 H 2.730507 2.113165 3.860844 1.096730 1.812953 22 H 3.279527 1.991463 4.167563 1.098269 1.804019 21 22 21 H 0.000000 22 H 1.807754 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2662042 0.6150106 0.4990822 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2314931531 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000436 -0.000229 0.000058 Rot= 1.000000 -0.000036 -0.000051 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216228741191 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.73D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.24D-05 Max=9.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=7.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.51D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.54D-08 Max=1.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.69D-08 NDo= 69 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 0.000008907 -0.000011127 0.000124411 2 6 -0.000007779 -0.000006449 0.000096941 3 6 -0.000055784 0.000014752 0.000030209 4 6 -0.000053470 0.000034333 -0.000009842 5 6 -0.000010552 -0.000036996 0.000079290 6 1 0.000003016 0.000000068 0.000016160 7 1 0.000001904 -0.000000774 0.000010532 8 1 -0.000008531 0.000002147 0.000001279 9 8 -0.000227043 0.000105100 0.000284232 10 8 0.000307371 -0.000164466 -0.000213980 11 6 0.000295667 -0.000155542 -0.000227927 12 1 0.000028291 -0.000016743 -0.000034810 13 1 0.000035910 -0.000016214 -0.000010510 14 1 0.000013163 -0.000003964 -0.000019689 15 1 -0.000000701 0.000000899 0.000000689 16 6 -0.000126824 0.000085687 -0.000062624 17 8 -0.000039304 0.000036982 0.000013220 18 8 -0.000314991 0.000202697 -0.000291001 19 6 0.000114371 -0.000054662 0.000158839 20 1 0.000014814 -0.000018789 0.000014022 21 1 0.000005644 0.000004926 0.000019792 22 1 0.000015922 -0.000001864 0.000020768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314991 RMS 0.000111410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 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 = 0.014399405 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 137 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 24.10734 # OF POINTS ALONG THE PATH = 184 # 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 1.978287 1.146775 -0.999098 2 6 0 1.129140 2.069181 -0.535703 3 6 0 -0.054453 1.734778 0.272475 4 6 0 -1.001585 0.898244 -0.165976 5 6 0 1.775228 -0.304309 -0.757260 6 1 0 2.874362 1.389422 -1.575069 7 1 0 1.283001 3.138140 -0.723996 8 1 0 -0.097130 2.200446 1.266532 9 8 0 1.066684 -1.084780 -1.352126 10 8 0 2.541637 -0.681837 0.317812 11 6 0 2.434285 -2.065794 0.751072 12 1 0 3.266513 -2.158106 1.458058 13 1 0 1.466661 -2.207481 1.241812 14 1 0 2.545064 -2.741934 -0.102803 15 1 0 -0.971020 0.470150 -1.173858 16 6 0 -2.133194 0.490174 0.697401 17 8 0 -2.691871 -0.759319 0.503008 18 8 0 -2.626318 1.129883 1.597332 19 6 0 -2.190141 -1.643800 -0.526951 20 1 0 -2.512032 -1.280048 -1.506980 21 1 0 -1.099940 -1.750045 -0.471790 22 1 0 -2.688925 -2.590518 -0.279796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336645 0.000000 3 C 2.468740 1.471689 0.000000 4 C 3.104110 2.459224 1.337568 0.000000 5 C 1.485047 2.469813 2.926767 3.083252 0.000000 6 H 1.092506 2.141997 3.480035 4.153283 2.178447 7 H 2.127120 1.096266 2.179716 3.247746 3.477621 8 H 3.248177 2.183808 1.098552 2.136784 3.724951 9 O 2.436285 3.258515 3.441829 3.101140 1.210386 10 O 2.322808 3.208074 3.547079 3.909620 1.373205 11 C 3.686683 4.522965 4.568065 4.629438 2.410861 12 H 4.315018 5.139397 5.252520 5.495036 3.250866 13 H 4.066260 4.643632 4.335298 4.209469 2.777331 14 H 4.030712 5.033793 5.190306 5.082677 2.638745 15 H 3.030969 2.715661 2.128675 1.095457 2.883612 16 C 4.495944 3.828399 2.459831 1.480702 4.245351 17 O 5.263069 4.866155 3.637257 2.460106 4.663720 18 O 5.286220 4.419908 2.955611 2.408873 5.193710 19 C 5.038454 4.980355 4.076154 2.829303 4.191829 20 H 5.129364 5.041711 4.277304 2.970639 4.460352 21 H 4.259707 4.422598 3.713619 2.667701 3.230826 22 H 6.022260 6.029586 5.094471 3.877052 5.038192 6 7 8 9 10 6 H 0.000000 7 H 2.512920 0.000000 8 H 4.190730 2.597351 0.000000 9 O 3.072308 4.274855 4.359420 0.000000 10 O 2.825565 4.154727 4.021283 2.264187 0.000000 11 C 4.188450 5.530118 4.987441 2.693727 1.454158 12 H 4.683865 6.061839 5.508879 3.726716 2.001243 13 H 4.780601 5.698578 4.677165 2.854637 2.082532 14 H 4.398193 6.045986 5.769176 2.548053 2.102600 15 H 3.974040 3.521527 3.116586 2.569402 3.986341 16 C 5.572107 4.549998 2.719282 4.113424 4.834433 17 O 6.318104 5.700468 4.009471 4.204068 5.237358 18 O 6.355231 4.970356 2.766284 5.219416 5.623812 19 C 5.995679 5.913416 4.730275 3.405925 4.901910 20 H 6.011983 5.876710 5.063394 3.587383 5.406228 21 H 5.183488 5.443929 4.431001 2.431426 3.876290 22 H 6.961883 6.985057 5.662320 4.185897 5.599909 11 12 13 14 15 11 C 0.000000 12 H 1.095881 0.000000 13 H 1.094165 1.813468 0.000000 14 H 1.094778 1.815938 1.804601 0.000000 15 H 4.661810 5.638386 4.352868 4.881341 0.000000 16 C 5.234283 6.062080 4.531300 5.742207 2.202876 17 O 5.295837 6.194439 4.465019 5.632341 2.699038 18 O 6.044685 6.749498 5.293096 6.680166 3.294655 19 C 4.816299 5.829223 4.101032 4.879341 2.524585 20 H 5.493837 6.553932 4.924022 5.448215 2.355607 21 H 3.753110 4.791319 3.119795 3.795530 2.332121 22 H 5.252171 6.218871 4.441948 5.239169 3.621910 16 17 18 19 20 16 C 0.000000 17 O 1.382440 0.000000 18 O 1.209246 2.184245 0.000000 19 C 2.460919 1.447361 3.520816 0.000000 20 H 2.852455 2.084119 3.931613 1.093794 0.000000 21 H 2.730055 2.113295 3.860710 1.096754 1.812876 22 H 3.279392 1.991502 4.167603 1.098247 1.804051 21 22 21 H 0.000000 22 H 1.807797 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681208 0.6142778 0.4979378 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1835638334 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000433 -0.000226 0.000055 Rot= 1.000000 -0.000037 -0.000051 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216272652963 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.72D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.24D-05 Max=9.70D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.27D-07 Max=7.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.52D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.55D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.70D-08 NDo= 69 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 0.000008819 -0.000011374 0.000123901 2 6 -0.000008355 -0.000006829 0.000095696 3 6 -0.000055850 0.000014364 0.000029441 4 6 -0.000053448 0.000033627 -0.000010095 5 6 -0.000009373 -0.000037260 0.000080041 6 1 0.000002969 0.000000062 0.000016090 7 1 0.000001795 -0.000000798 0.000010349 8 1 -0.000008500 0.000002124 0.000001210 9 8 -0.000221564 0.000102973 0.000286938 10 8 0.000305335 -0.000161929 -0.000214620 11 6 0.000294436 -0.000153252 -0.000227326 12 1 0.000028016 -0.000016457 -0.000035086 13 1 0.000036123 -0.000015954 -0.000010459 14 1 0.000012874 -0.000003744 -0.000019375 15 1 -0.000000733 0.000000840 0.000000686 16 6 -0.000125773 0.000084510 -0.000062481 17 8 -0.000041329 0.000037692 0.000012479 18 8 -0.000310252 0.000199062 -0.000288115 19 6 0.000109792 -0.000052462 0.000156815 20 1 0.000014549 -0.000018267 0.000013867 21 1 0.000005298 0.000004779 0.000019643 22 1 0.000015169 -0.000001707 0.000020401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310252 RMS 0.000110483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 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 = 0.014575339 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 138 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 24.28332 # OF POINTS ALONG THE PATH = 185 # 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 1.978548 1.146559 -0.995253 2 6 0 1.128906 2.068961 -0.532742 3 6 0 -0.056217 1.735221 0.273409 4 6 0 -1.003202 0.899265 -0.166371 5 6 0 1.775094 -0.304641 -0.754860 6 1 0 2.875788 1.389575 -1.569306 7 1 0 1.283719 3.137960 -0.720241 8 1 0 -0.100369 2.201308 1.267200 9 8 0 1.060912 -1.082930 -1.345915 10 8 0 2.549275 -0.685675 0.313374 11 6 0 2.443511 -2.070587 0.743983 12 1 0 3.279050 -2.164701 1.446817 13 1 0 1.478180 -2.213360 1.238902 14 1 0 2.550164 -2.744658 -0.112042 15 1 0 -0.971141 0.470434 -1.173948 16 6 0 -2.136866 0.492609 0.695052 17 8 0 -2.692961 -0.758421 0.503385 18 8 0 -2.633799 1.134881 1.591044 19 6 0 -2.186745 -1.645572 -0.522105 20 1 0 -2.507437 -1.286243 -1.504157 21 1 0 -1.096365 -1.748804 -0.464371 22 1 0 -2.683642 -2.592602 -0.272453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336650 0.000000 3 C 2.469068 1.471658 0.000000 4 C 3.104679 2.459329 1.337538 0.000000 5 C 1.484980 2.469996 2.927810 3.084580 0.000000 6 H 1.092535 2.141874 3.480190 4.153937 2.178352 7 H 2.126993 1.096304 2.179551 3.247850 3.477665 8 H 3.248552 2.183672 1.098548 2.136715 3.726375 9 O 2.436317 3.255809 3.436882 3.095317 1.210427 10 O 2.322782 3.212690 3.556813 3.919475 1.373197 11 C 3.686619 4.527038 4.577582 4.639892 2.410784 12 H 4.315026 5.144479 5.264056 5.507081 3.251014 13 H 4.065817 4.647470 4.344863 4.221431 2.776049 14 H 4.030927 5.036654 5.197221 5.089944 2.639626 15 H 3.031460 2.715996 2.128759 1.095507 2.884126 16 C 4.496823 3.828528 2.459872 1.480748 4.247503 17 O 5.262876 4.865626 3.636422 2.460038 4.663970 18 O 5.287988 4.420512 2.956434 2.408915 5.197483 19 C 5.036818 4.979098 4.074525 2.829049 4.189086 20 H 5.128506 5.042225 4.277554 2.971337 4.457023 21 H 4.256766 4.419484 3.710075 2.666412 3.227269 22 H 6.019949 6.027723 5.092287 3.876632 5.034661 6 7 8 9 10 6 H 0.000000 7 H 2.512458 0.000000 8 H 4.190726 2.596717 0.000000 9 O 3.075217 4.272824 4.354672 0.000000 10 O 2.820951 4.158146 4.032998 2.264128 0.000000 11 C 4.184602 5.533357 4.999417 2.693459 1.454163 12 H 4.678942 6.065946 5.524017 3.726891 2.001195 13 H 4.777078 5.701989 4.688487 2.851887 2.082706 14 H 4.395626 6.048056 5.778426 2.549833 2.102472 15 H 3.974920 3.522207 3.116629 2.563543 3.992749 16 C 5.573021 4.549872 2.719251 4.107755 4.847055 17 O 6.318299 5.700266 4.008110 4.197235 5.246183 18 O 6.356747 4.970041 2.767744 5.214911 5.640135 19 C 5.994830 5.913168 4.727903 3.397426 4.904010 20 H 6.011934 5.878857 5.063340 3.577637 5.406888 21 H 5.181535 5.441575 4.426481 2.423706 3.876315 22 H 6.960376 6.984255 5.659100 4.177693 5.600267 11 12 13 14 15 11 C 0.000000 12 H 1.095882 0.000000 13 H 1.094163 1.813485 0.000000 14 H 1.094772 1.815948 1.804571 0.000000 15 H 4.668522 5.645925 4.361624 4.885083 0.000000 16 C 5.249021 6.079357 4.548252 5.753220 2.202854 17 O 5.306884 6.207463 4.478421 5.640412 2.699666 18 O 6.063960 6.772726 5.314423 6.695132 3.294101 19 C 4.819013 5.832758 4.105509 4.880005 2.525880 20 H 5.493743 6.554645 4.926364 5.444656 2.356937 21 H 3.754249 4.792689 3.121735 3.796450 2.333280 22 H 5.252937 6.220344 4.443961 5.238471 3.623195 16 17 18 19 20 16 C 0.000000 17 O 1.382409 0.000000 18 O 1.209239 2.184284 0.000000 19 C 2.460848 1.447384 3.520820 0.000000 20 H 2.852745 2.084045 3.931677 1.093795 0.000000 21 H 2.729622 2.113417 3.860580 1.096777 1.812800 22 H 3.279262 1.991540 4.167642 1.098225 1.804084 21 22 21 H 0.000000 22 H 1.807838 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2700817 0.6135243 0.4967883 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1349343740 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000429 -0.000224 0.000053 Rot= 1.000000 -0.000037 -0.000052 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216316192915 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.72D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.25D-05 Max=9.70D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.30D-07 Max=7.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.52D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.55D-08 Max=1.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.72D-08 NDo= 69 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 0.000008804 -0.000011531 0.000123447 2 6 -0.000008934 -0.000007211 0.000094534 3 6 -0.000055943 0.000013934 0.000028688 4 6 -0.000053331 0.000032656 -0.000010254 5 6 -0.000007996 -0.000037431 0.000080708 6 1 0.000002928 0.000000072 0.000016031 7 1 0.000001682 -0.000000820 0.000010178 8 1 -0.000008486 0.000002113 0.000001126 9 8 -0.000215587 0.000100765 0.000289067 10 8 0.000303229 -0.000159314 -0.000215061 11 6 0.000293248 -0.000150963 -0.000226794 12 1 0.000027731 -0.000016165 -0.000035366 13 1 0.000036342 -0.000015706 -0.000010430 14 1 0.000012604 -0.000003514 -0.000019062 15 1 -0.000000742 0.000000741 0.000000710 16 6 -0.000124761 0.000083346 -0.000062287 17 8 -0.000043714 0.000038482 0.000011803 18 8 -0.000305518 0.000195680 -0.000285310 19 6 0.000104880 -0.000050414 0.000154969 20 1 0.000014272 -0.000017763 0.000013728 21 1 0.000004925 0.000004603 0.000019527 22 1 0.000014369 -0.000001561 0.000020048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305518 RMS 0.000109534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 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 = 0.014755438 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 139 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 24.45929 # OF POINTS ALONG THE PATH = 186 # 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 1.978812 1.146337 -0.991388 2 6 0 1.128652 2.068727 -0.529790 3 6 0 -0.057999 1.735653 0.274327 4 6 0 -1.004828 0.900262 -0.166772 5 6 0 1.775001 -0.304979 -0.752424 6 1 0 2.877214 1.389734 -1.563516 7 1 0 1.284399 3.137766 -0.716513 8 1 0 -0.103635 2.202176 1.267844 9 8 0 1.055231 -1.081115 -1.339602 10 8 0 2.556935 -0.689487 0.308888 11 6 0 2.452780 -2.075347 0.736847 12 1 0 3.291675 -2.171262 1.435429 13 1 0 1.489808 -2.219203 1.236022 14 1 0 2.555208 -2.747345 -0.121313 15 1 0 -0.971262 0.470670 -1.174029 16 6 0 -2.140542 0.495029 0.692697 17 8 0 -2.694121 -0.757495 0.503750 18 8 0 -2.641231 1.139841 1.584758 19 6 0 -2.183480 -1.647297 -0.517270 20 1 0 -2.502885 -1.292328 -1.501327 21 1 0 -1.092946 -1.747615 -0.456933 22 1 0 -2.678597 -2.594586 -0.265169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336656 0.000000 3 C 2.469399 1.471626 0.000000 4 C 3.105262 2.459437 1.337509 0.000000 5 C 1.484911 2.470185 2.928871 3.085943 0.000000 6 H 1.092565 2.141749 3.480346 4.154603 2.178255 7 H 2.126865 1.096342 2.179385 3.247953 3.477710 8 H 3.248925 2.183535 1.098545 2.136645 3.727812 9 O 2.436349 3.253105 3.431943 3.089534 1.210469 10 O 2.322756 3.217315 3.566564 3.929339 1.373190 11 C 3.686556 4.531119 4.587120 4.650358 2.410709 12 H 4.315034 5.149589 5.275648 5.519170 3.251156 13 H 4.065384 4.651330 4.354475 4.233450 2.774798 14 H 4.031132 5.039491 5.204100 5.097152 2.640488 15 H 3.031967 2.716334 2.128842 1.095556 2.884674 16 C 4.497713 3.828658 2.459911 1.480793 4.249690 17 O 5.262729 4.865113 3.635596 2.459973 4.664311 18 O 5.289742 4.421104 2.957246 2.408956 5.201252 19 C 5.035261 4.977872 4.072916 2.828803 4.186488 20 H 5.127644 5.042681 4.277743 2.971979 4.453765 21 H 4.253975 4.416478 3.706618 2.665185 3.223917 22 H 6.017754 6.025915 5.090143 3.876228 5.031327 6 7 8 9 10 6 H 0.000000 7 H 2.511989 0.000000 8 H 4.190718 2.596081 0.000000 9 O 3.078125 4.270797 4.349913 0.000000 10 O 2.816316 4.161569 4.044742 2.264069 0.000000 11 C 4.180742 5.536598 5.011430 2.693192 1.454169 12 H 4.673986 6.070073 5.539240 3.727050 2.001149 13 H 4.773546 5.705410 4.699859 2.849200 2.082875 14 H 4.393070 6.050103 5.787656 2.551565 2.102346 15 H 3.975821 3.522887 3.116671 2.557757 3.999148 16 C 5.573945 4.549742 2.719215 4.102125 4.859699 17 O 6.318540 5.700063 4.006758 4.190502 5.255110 18 O 6.358247 4.969721 2.769185 5.210408 5.656430 19 C 5.994064 5.912927 4.725551 3.389105 4.906268 20 H 6.011887 5.880917 5.063227 3.568046 5.407594 21 H 5.179736 5.439311 4.422041 2.416194 3.876564 22 H 6.958990 6.983474 5.655925 4.169709 5.600869 11 12 13 14 15 11 C 0.000000 12 H 1.095883 0.000000 13 H 1.094160 1.813501 0.000000 14 H 1.094765 1.815957 1.804541 0.000000 15 H 4.675224 5.653469 4.370427 4.888745 0.000000 16 C 5.263781 6.096699 4.565270 5.764171 2.202834 17 O 5.318050 6.220652 4.492001 5.648509 2.700291 18 O 6.083201 6.795959 5.335754 6.709983 3.293553 19 C 4.821923 5.836513 4.110249 4.880783 2.527169 20 H 5.493738 6.555454 4.928871 5.441122 2.358209 21 H 3.755622 4.794310 3.123957 3.797516 2.334485 22 H 5.254015 6.222169 4.446356 5.238010 3.624474 16 17 18 19 20 16 C 0.000000 17 O 1.382378 0.000000 18 O 1.209233 2.184321 0.000000 19 C 2.460778 1.447406 3.520823 0.000000 20 H 2.853013 2.083975 3.931731 1.093796 0.000000 21 H 2.729205 2.113530 3.860452 1.096799 1.812725 22 H 3.279136 1.991577 4.167681 1.098204 1.804116 21 22 21 H 0.000000 22 H 1.807877 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2720866 0.6127485 0.4956327 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0854048806 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000425 -0.000222 0.000051 Rot= 1.000000 -0.000037 -0.000052 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216359357300 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.72D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.25D-05 Max=9.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.32D-07 Max=7.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.55D-08 Max=1.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.73D-08 NDo= 69 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 0.000008850 -0.000011614 0.000123038 2 6 -0.000009502 -0.000007601 0.000093453 3 6 -0.000056056 0.000013465 0.000027951 4 6 -0.000053127 0.000031455 -0.000010323 5 6 -0.000006449 -0.000037511 0.000081297 6 1 0.000002887 0.000000095 0.000015977 7 1 0.000001567 -0.000000843 0.000010020 8 1 -0.000008491 0.000002113 0.000001030 9 8 -0.000209202 0.000098480 0.000290667 10 8 0.000301062 -0.000156629 -0.000215319 11 6 0.000292088 -0.000148667 -0.000226309 12 1 0.000027437 -0.000015866 -0.000035645 13 1 0.000036565 -0.000015467 -0.000010420 14 1 0.000012349 -0.000003275 -0.000018754 15 1 -0.000000732 0.000000605 0.000000759 16 6 -0.000123786 0.000082196 -0.000062050 17 8 -0.000046411 0.000039341 0.000011176 18 8 -0.000300783 0.000192526 -0.000282573 19 6 0.000099690 -0.000048511 0.000153278 20 1 0.000013985 -0.000017276 0.000013604 21 1 0.000004528 0.000004406 0.000019435 22 1 0.000013530 -0.000001423 0.000019707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301062 RMS 0.000108568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 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 13 Maximum DWI gradient std dev = 0.014937448 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 140 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 24.63527 # OF POINTS ALONG THE PATH = 187 # 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 1.979081 1.146111 -0.987503 2 6 0 1.128377 2.068480 -0.526845 3 6 0 -0.059803 1.736073 0.275230 4 6 0 -1.006461 0.901226 -0.167176 5 6 0 1.774955 -0.305321 -0.749952 6 1 0 2.878643 1.389904 -1.557693 7 1 0 1.285042 3.137557 -0.712809 8 1 0 -0.106935 2.203055 1.268458 9 8 0 1.049653 -1.079334 -1.333196 10 8 0 2.564616 -0.693269 0.304357 11 6 0 2.462095 -2.080074 0.729660 12 1 0 3.304389 -2.177788 1.423891 13 1 0 1.501547 -2.225016 1.233168 14 1 0 2.560202 -2.749994 -0.130618 15 1 0 -0.971376 0.470844 -1.174097 16 6 0 -2.144223 0.497435 0.690338 17 8 0 -2.695357 -0.756538 0.504103 18 8 0 -2.648613 1.144766 1.578472 19 6 0 -2.180354 -1.648978 -0.512444 20 1 0 -2.498381 -1.298309 -1.498486 21 1 0 -1.089694 -1.746488 -0.449467 22 1 0 -2.673805 -2.596469 -0.257939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336663 0.000000 3 C 2.469736 1.471594 0.000000 4 C 3.105860 2.459547 1.337481 0.000000 5 C 1.484841 2.470379 2.929953 3.087339 0.000000 6 H 1.092595 2.141622 3.480503 4.155283 2.178155 7 H 2.126735 1.096381 2.179216 3.248057 3.477758 8 H 3.249301 2.183396 1.098542 2.136575 3.729268 9 O 2.436380 3.250405 3.427017 3.083800 1.210510 10 O 2.322729 3.221946 3.576329 3.939206 1.373184 11 C 3.686492 4.535208 4.596679 4.660831 2.410635 12 H 4.315040 5.154725 5.287297 5.531297 3.251291 13 H 4.064962 4.655213 4.364136 4.245521 2.773580 14 H 4.031326 5.042302 5.210944 5.104295 2.641328 15 H 3.032490 2.716677 2.128925 1.095605 2.885250 16 C 4.498618 3.828789 2.459948 1.480838 4.251918 17 O 5.262636 4.864620 3.634783 2.459913 4.664756 18 O 5.291482 4.421681 2.958044 2.408997 5.205024 19 C 5.033796 4.976686 4.071332 2.828565 4.184053 20 H 5.126788 5.043086 4.277874 2.972569 4.450587 21 H 4.251352 4.413593 3.703255 2.664021 3.220787 22 H 6.015690 6.024172 5.088046 3.875842 5.028212 6 7 8 9 10 6 H 0.000000 7 H 2.511510 0.000000 8 H 4.190707 2.595440 0.000000 9 O 3.081030 4.268777 4.345156 0.000000 10 O 2.811664 4.164992 4.056522 2.264009 0.000000 11 C 4.176870 5.539841 5.023486 2.692926 1.454174 12 H 4.668997 6.074219 5.554554 3.727192 2.001104 13 H 4.770005 5.708842 4.711292 2.846579 2.083040 14 H 4.390524 6.052126 5.796872 2.553244 2.102223 15 H 3.976740 3.523572 3.116711 2.552043 4.005524 16 C 5.574883 4.549606 2.719173 4.096551 4.872363 17 O 6.318837 5.699862 4.005417 4.183893 5.264145 18 O 6.359732 4.969388 2.770598 5.205920 5.672698 19 C 5.993396 5.912701 4.723223 3.380986 4.908695 20 H 6.011853 5.882897 5.063057 3.558625 5.408350 21 H 5.178110 5.437151 4.417689 2.408916 3.877048 22 H 6.957745 6.982724 5.652800 4.161972 5.601732 11 12 13 14 15 11 C 0.000000 12 H 1.095884 0.000000 13 H 1.094158 1.813518 0.000000 14 H 1.094759 1.815967 1.804512 0.000000 15 H 4.681901 5.661003 4.379262 4.892309 0.000000 16 C 5.278566 6.114105 4.582362 5.775065 2.202815 17 O 5.329347 6.234013 4.505770 5.656646 2.700914 18 O 6.102411 6.819200 5.357098 6.724723 3.293013 19 C 4.825039 5.840500 4.115261 4.881690 2.528450 20 H 5.493825 6.556364 4.931545 5.437620 2.359422 21 H 3.757237 4.796192 3.126464 3.798741 2.335734 22 H 5.255425 6.224360 4.449151 5.237806 3.625745 16 17 18 19 20 16 C 0.000000 17 O 1.382347 0.000000 18 O 1.209227 2.184357 0.000000 19 C 2.460707 1.447427 3.520825 0.000000 20 H 2.853257 2.083909 3.931776 1.093796 0.000000 21 H 2.728805 2.113634 3.860326 1.096819 1.812651 22 H 3.279014 1.991612 4.167720 1.098183 1.804149 21 22 21 H 0.000000 22 H 1.807916 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2741350 0.6119491 0.4944698 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0348011719 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000422 -0.000220 0.000049 Rot= 1.000000 -0.000037 -0.000052 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216402143445 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.72D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.26D-05 Max=9.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=7.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.56D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.74D-08 NDo= 69 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 0.000008948 -0.000011635 0.000122659 2 6 -0.000010063 -0.000007993 0.000092442 3 6 -0.000056179 0.000012967 0.000027237 4 6 -0.000052844 0.000030052 -0.000010305 5 6 -0.000004768 -0.000037520 0.000081806 6 1 0.000002849 0.000000129 0.000015933 7 1 0.000001452 -0.000000865 0.000009870 8 1 -0.000008507 0.000002122 0.000000924 9 8 -0.000202495 0.000096124 0.000291794 10 8 0.000298840 -0.000153876 -0.000215400 11 6 0.000290945 -0.000146360 -0.000225860 12 1 0.000027133 -0.000015559 -0.000035921 13 1 0.000036791 -0.000015237 -0.000010429 14 1 0.000012111 -0.000003029 -0.000018447 15 1 -0.000000706 0.000000440 0.000000827 16 6 -0.000122828 0.000081058 -0.000061779 17 8 -0.000049365 0.000040255 0.000010585 18 8 -0.000296056 0.000189575 -0.000279892 19 6 0.000094281 -0.000046738 0.000151716 20 1 0.000013688 -0.000016808 0.000013496 21 1 0.000004110 0.000004192 0.000019366 22 1 0.000012663 -0.000001292 0.000019379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298840 RMS 0.000107589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 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 11 Maximum DWI gradient std dev = 0.015123499 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 141 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 24.81125 # OF POINTS ALONG THE PATH = 188 # 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 1.979355 1.145882 -0.983596 2 6 0 1.128081 2.068218 -0.523905 3 6 0 -0.061627 1.736480 0.276118 4 6 0 -1.008098 0.902152 -0.167581 5 6 0 1.774960 -0.305667 -0.747448 6 1 0 2.880075 1.390089 -1.551837 7 1 0 1.285645 3.137333 -0.709125 8 1 0 -0.110274 2.203949 1.269042 9 8 0 1.044187 -1.077591 -1.326704 10 8 0 2.572317 -0.697020 0.299781 11 6 0 2.471458 -2.084765 0.722422 12 1 0 3.317191 -2.184275 1.412202 13 1 0 1.513400 -2.230801 1.230335 14 1 0 2.565150 -2.752600 -0.139960 15 1 0 -0.971475 0.470946 -1.174146 16 6 0 -2.147910 0.499826 0.687975 17 8 0 -2.696679 -0.755549 0.504445 18 8 0 -2.655946 1.149663 1.572185 19 6 0 -2.177377 -1.650619 -0.507621 20 1 0 -2.493930 -1.304188 -1.495634 21 1 0 -1.086617 -1.745430 -0.441966 22 1 0 -2.669281 -2.598256 -0.250761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336670 0.000000 3 C 2.470079 1.471561 0.000000 4 C 3.106470 2.459662 1.337453 0.000000 5 C 1.484769 2.470578 2.931059 3.088767 0.000000 6 H 1.092626 2.141492 3.480664 4.155976 2.178052 7 H 2.126604 1.096421 2.179044 3.248162 3.477808 8 H 3.249682 2.183256 1.098540 2.136503 3.730752 9 O 2.436410 3.247713 3.422113 3.078120 1.210551 10 O 2.322703 3.226580 3.586104 3.949069 1.373180 11 C 3.686427 4.539302 4.606259 4.671304 2.410563 12 H 4.315044 5.159885 5.299002 5.543453 3.251420 13 H 4.064553 4.659120 4.373849 4.257641 2.772396 14 H 4.031507 5.045084 5.217751 5.111368 2.642144 15 H 3.033026 2.717025 2.129006 1.095652 2.885845 16 C 4.499539 3.828919 2.459983 1.480882 4.254194 17 O 5.262604 4.864150 3.633985 2.459857 4.665317 18 O 5.293208 4.422239 2.958824 2.409036 5.208802 19 C 5.032434 4.975547 4.069778 2.828336 4.181792 20 H 5.125944 5.043445 4.277951 2.973106 4.447499 21 H 4.248910 4.410841 3.699993 2.662920 3.217897 22 H 6.013770 6.022503 5.086000 3.875475 5.025330 6 7 8 9 10 6 H 0.000000 7 H 2.511023 0.000000 8 H 4.190694 2.594791 0.000000 9 O 3.083928 4.266765 4.340412 0.000000 10 O 2.806996 4.168414 4.068339 2.263950 0.000000 11 C 4.172989 5.543084 5.035593 2.692660 1.454178 12 H 4.663977 6.078381 5.569966 3.727319 2.001061 13 H 4.766458 5.712288 4.722798 2.844029 2.083200 14 H 4.387989 6.054122 5.806080 2.554867 2.102102 15 H 3.977677 3.524267 3.116750 2.546396 4.011866 16 C 5.575837 4.549464 2.719123 4.091046 4.885046 17 O 6.319196 5.699665 4.004089 4.177427 5.273294 18 O 6.361199 4.969039 2.771978 5.201462 5.688936 19 C 5.992839 5.912496 4.720926 3.373089 4.911297 20 H 6.011840 5.884801 5.062832 3.549388 5.409161 21 H 5.176673 5.435106 4.413432 2.401895 3.877777 22 H 6.956655 6.982013 5.649733 4.154506 5.602869 11 12 13 14 15 11 C 0.000000 12 H 1.095885 0.000000 13 H 1.094156 1.813534 0.000000 14 H 1.094754 1.815976 1.804484 0.000000 15 H 4.688540 5.668514 4.388116 4.895764 0.000000 16 C 5.293379 6.131577 4.599529 5.785904 2.202799 17 O 5.340783 6.247553 4.519739 5.664831 2.701534 18 O 6.121592 6.842449 5.378461 6.739358 3.292482 19 C 4.828369 5.844723 4.120550 4.882735 2.529722 20 H 5.494010 6.557377 4.934390 5.434155 2.360577 21 H 3.759101 4.798339 3.129259 3.800132 2.337021 22 H 5.257181 6.226931 4.452357 5.237878 3.627007 16 17 18 19 20 16 C 0.000000 17 O 1.382316 0.000000 18 O 1.209222 2.184390 0.000000 19 C 2.460637 1.447447 3.520824 0.000000 20 H 2.853479 2.083849 3.931812 1.093796 0.000000 21 H 2.728421 2.113730 3.860202 1.096839 1.812579 22 H 3.278897 1.991646 4.167757 1.098163 1.804181 21 22 21 H 0.000000 22 H 1.807953 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2762266 0.6111250 0.4932990 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9829764295 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000417 -0.000218 0.000048 Rot= 1.000000 -0.000038 -0.000053 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216444549956 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.73D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.26D-05 Max=9.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=7.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.54D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.56D-08 Max=1.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.75D-08 NDo= 69 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 0.000009085 -0.000011604 0.000122306 2 6 -0.000010606 -0.000008391 0.000091497 3 6 -0.000056301 0.000012439 0.000026548 4 6 -0.000052493 0.000028490 -0.000010217 5 6 -0.000002980 -0.000037466 0.000082241 6 1 0.000002813 0.000000172 0.000015892 7 1 0.000001337 -0.000000886 0.000009732 8 1 -0.000008533 0.000002138 0.000000808 9 8 -0.000195555 0.000093705 0.000292506 10 8 0.000296559 -0.000151065 -0.000215323 11 6 0.000289811 -0.000144042 -0.000225431 12 1 0.000026819 -0.000015244 -0.000036190 13 1 0.000037018 -0.000015014 -0.000010456 14 1 0.000011888 -0.000002777 -0.000018140 15 1 -0.000000664 0.000000250 0.000000915 16 6 -0.000121893 0.000079934 -0.000061475 17 8 -0.000052522 0.000041202 0.000010016 18 8 -0.000291329 0.000186802 -0.000277263 19 6 0.000088707 -0.000045085 0.000150262 20 1 0.000013380 -0.000016360 0.000013402 21 1 0.000003675 0.000003970 0.000019309 22 1 0.000011783 -0.000001167 0.000019061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296559 RMS 0.000106600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 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 = 0.015315086 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 142 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 24.98722 # OF POINTS ALONG THE PATH = 189 # 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 1.979636 1.145653 -0.979665 2 6 0 1.127764 2.067943 -0.520968 3 6 0 -0.063472 1.736873 0.276992 4 6 0 -1.009736 0.903035 -0.167984 5 6 0 1.775019 -0.306017 -0.744913 6 1 0 2.881513 1.390292 -1.545945 7 1 0 1.286209 3.137095 -0.705457 8 1 0 -0.113656 2.204860 1.269594 9 8 0 1.038842 -1.075884 -1.320134 10 8 0 2.580037 -0.700738 0.295163 11 6 0 2.480868 -2.089421 0.715130 12 1 0 3.330081 -2.190722 1.400361 13 1 0 1.525368 -2.236561 1.227519 14 1 0 2.570057 -2.755162 -0.149340 15 1 0 -0.971554 0.470963 -1.174170 16 6 0 -2.151604 0.502202 0.685607 17 8 0 -2.698090 -0.754526 0.504776 18 8 0 -2.663230 1.154533 1.565897 19 6 0 -2.174555 -1.652224 -0.502799 20 1 0 -2.489539 -1.309970 -1.492768 21 1 0 -1.083722 -1.744447 -0.434423 22 1 0 -2.665032 -2.599947 -0.243629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336678 0.000000 3 C 2.470429 1.471527 0.000000 4 C 3.107095 2.459780 1.337425 0.000000 5 C 1.484695 2.470784 2.932189 3.090229 0.000000 6 H 1.092659 2.141360 3.480826 4.156683 2.177945 7 H 2.126470 1.096461 2.178869 3.248272 3.477860 8 H 3.250070 2.183113 1.098539 2.136431 3.732269 9 O 2.436440 3.245030 3.417237 3.072498 1.210591 10 O 2.322676 3.231216 3.595888 3.958922 1.373177 11 C 3.686362 4.543402 4.615859 4.681773 2.410494 12 H 4.315046 5.165069 5.310759 5.555632 3.251544 13 H 4.064159 4.663051 4.383616 4.269806 2.771247 14 H 4.031674 5.047837 5.224520 5.118366 2.642935 15 H 3.033572 2.717380 2.129087 1.095699 2.886454 16 C 4.500478 3.829050 2.460015 1.480927 4.256521 17 O 5.262639 4.863707 3.633203 2.459807 4.666003 18 O 5.294919 4.422777 2.959584 2.409073 5.212590 19 C 5.031184 4.974463 4.068258 2.828117 4.179716 20 H 5.125122 5.043765 4.277978 2.973593 4.444509 21 H 4.246661 4.408228 3.696837 2.661883 3.215258 22 H 6.012006 6.020915 5.084011 3.875127 5.022694 6 7 8 9 10 6 H 0.000000 7 H 2.510525 0.000000 8 H 4.190682 2.594130 0.000000 9 O 3.086818 4.264764 4.335692 0.000000 10 O 2.802315 4.171833 4.080196 2.263890 0.000000 11 C 4.169098 5.546327 5.047755 2.692396 1.454183 12 H 4.658927 6.082559 5.585478 3.727430 2.001021 13 H 4.762908 5.715747 4.734384 2.841551 2.083354 14 H 4.385464 6.056090 5.815282 2.556434 2.101985 15 H 3.978631 3.524974 3.116788 2.540814 4.018161 16 C 5.576808 4.549316 2.719064 4.085621 4.897748 17 O 6.319626 5.699475 4.002775 4.171119 5.282561 18 O 6.362650 4.968669 2.773320 5.197044 5.705141 19 C 5.992401 5.912320 4.718662 3.365431 4.914083 20 H 6.011858 5.886638 5.062557 3.540349 5.410033 21 H 5.175437 5.433183 4.409277 2.395149 3.878757 22 H 6.955731 6.981350 5.646727 4.147326 5.604287 11 12 13 14 15 11 C 0.000000 12 H 1.095886 0.000000 13 H 1.094154 1.813550 0.000000 14 H 1.094748 1.815985 1.804456 0.000000 15 H 4.695129 5.675988 4.396978 4.899099 0.000000 16 C 5.308218 6.149112 4.616775 5.796692 2.202786 17 O 5.352365 6.261276 4.533915 5.673076 2.702150 18 O 6.140748 6.865705 5.399849 6.753891 3.291960 19 C 4.831921 5.849189 4.126122 4.883928 2.530983 20 H 5.494297 6.558498 4.937409 5.430736 2.361674 21 H 3.761221 4.800756 3.132344 3.801700 2.338343 22 H 5.259291 6.229891 4.455983 5.238239 3.628260 16 17 18 19 20 16 C 0.000000 17 O 1.382286 0.000000 18 O 1.209217 2.184422 0.000000 19 C 2.460567 1.447466 3.520822 0.000000 20 H 2.853679 2.083793 3.931840 1.093796 0.000000 21 H 2.728053 2.113817 3.860078 1.096858 1.812507 22 H 3.278784 1.991678 4.167794 1.098143 1.804214 21 22 21 H 0.000000 22 H 1.807989 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2783607 0.6102754 0.4921197 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9298127575 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000413 -0.000216 0.000046 Rot= 1.000000 -0.000038 -0.000053 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216486576771 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.74D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.27D-05 Max=9.73D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.40D-07 Max=7.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.54D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.56D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.77D-08 NDo= 69 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 0.000009254 -0.000011532 0.000121969 2 6 -0.000011129 -0.000008791 0.000090606 3 6 -0.000056416 0.000011887 0.000025888 4 6 -0.000052081 0.000026805 -0.000010063 5 6 -0.000001119 -0.000037366 0.000082610 6 1 0.000002776 0.000000220 0.000015851 7 1 0.000001222 -0.000000907 0.000009601 8 1 -0.000008565 0.000002157 0.000000686 9 8 -0.000188464 0.000091233 0.000292864 10 8 0.000294226 -0.000148206 -0.000215105 11 6 0.000288679 -0.000141705 -0.000225012 12 1 0.000026495 -0.000014922 -0.000036451 13 1 0.000037240 -0.000014798 -0.000010498 14 1 0.000011677 -0.000002521 -0.000017834 15 1 -0.000000612 0.000000043 0.000001018 16 6 -0.000120966 0.000078823 -0.000061144 17 8 -0.000055819 0.000042170 0.000009459 18 8 -0.000286613 0.000184183 -0.000274677 19 6 0.000083025 -0.000043540 0.000148894 20 1 0.000013064 -0.000015931 0.000013322 21 1 0.000003227 0.000003742 0.000019262 22 1 0.000010898 -0.000001045 0.000018753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294226 RMS 0.000105607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 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 = 0.015511200 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 143 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 25.16319 # OF POINTS ALONG THE PATH = 190 # 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 1.979925 1.145422 -0.975710 2 6 0 1.127428 2.067652 -0.518033 3 6 0 -0.065338 1.737249 0.277852 4 6 0 -1.011375 0.903869 -0.168383 5 6 0 1.775133 -0.306369 -0.742348 6 1 0 2.882955 1.390515 -1.540017 7 1 0 1.286734 3.136843 -0.701804 8 1 0 -0.117085 2.205791 1.270112 9 8 0 1.033624 -1.074216 -1.313491 10 8 0 2.587773 -0.704421 0.290505 11 6 0 2.490328 -2.094040 0.707783 12 1 0 3.343055 -2.197127 1.388368 13 1 0 1.537453 -2.242298 1.224716 14 1 0 2.574927 -2.757676 -0.158757 15 1 0 -0.971608 0.470889 -1.174167 16 6 0 -2.155304 0.504563 0.683237 17 8 0 -2.699597 -0.753468 0.505097 18 8 0 -2.670462 1.159380 1.559606 19 6 0 -2.171894 -1.653793 -0.497976 20 1 0 -2.485212 -1.315658 -1.489886 21 1 0 -1.081014 -1.743541 -0.426837 22 1 0 -2.661067 -2.601546 -0.236541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336686 0.000000 3 C 2.470786 1.471493 0.000000 4 C 3.107733 2.459903 1.337398 0.000000 5 C 1.484620 2.470995 2.933346 3.091721 0.000000 6 H 1.092692 2.141225 3.480992 4.157404 2.177834 7 H 2.126333 1.096503 2.178689 3.248386 3.477914 8 H 3.250469 2.182969 1.098538 2.136357 3.733822 9 O 2.436468 3.242359 3.412394 3.066939 1.210631 10 O 2.322649 3.235851 3.605677 3.968758 1.373176 11 C 3.686296 4.547505 4.625478 4.692233 2.410425 12 H 4.315046 5.170272 5.322566 5.567828 3.251661 13 H 4.063780 4.667008 4.393437 4.282011 2.770136 14 H 4.031826 5.050557 5.231251 5.125287 2.643701 15 H 3.034127 2.717741 2.129168 1.095744 2.887072 16 C 4.501437 3.829181 2.460043 1.480972 4.258902 17 O 5.262746 4.863294 3.632441 2.459763 4.666821 18 O 5.296615 4.423292 2.960320 2.409108 5.216391 19 C 5.030054 4.973438 4.066775 2.827910 4.177833 20 H 5.124329 5.044052 4.277959 2.974033 4.441623 21 H 4.244611 4.405761 3.693790 2.660907 3.212878 22 H 6.010404 6.019414 5.082082 3.874799 5.020313 6 7 8 9 10 6 H 0.000000 7 H 2.510017 0.000000 8 H 4.190673 2.593456 0.000000 9 O 3.089699 4.262774 4.331002 0.000000 10 O 2.797624 4.175246 4.092091 2.263830 0.000000 11 C 4.165199 5.549568 5.059976 2.692132 1.454187 12 H 4.653848 6.086749 5.601092 3.727525 2.000982 13 H 4.759354 5.719221 4.746056 2.839146 2.083504 14 H 4.382950 6.058027 5.824482 2.557941 2.101871 15 H 3.979600 3.525698 3.116824 2.535294 4.024401 16 C 5.577798 4.549161 2.718995 4.080286 4.910464 17 O 6.320130 5.699294 4.001478 4.164983 5.291950 18 O 6.364081 4.968273 2.774620 5.192677 5.721311 19 C 5.992092 5.912178 4.716435 3.358024 4.917056 20 H 6.011914 5.888414 5.062234 3.531518 5.410968 21 H 5.174411 5.431388 4.405225 2.388691 3.879993 22 H 6.954983 6.980738 5.643787 4.140447 5.605995 11 12 13 14 15 11 C 0.000000 12 H 1.095886 0.000000 13 H 1.094152 1.813566 0.000000 14 H 1.094743 1.815994 1.804429 0.000000 15 H 4.701659 5.683416 4.405838 4.902305 0.000000 16 C 5.323085 6.166709 4.634102 5.807430 2.202776 17 O 5.364096 6.275186 4.548303 5.681386 2.702762 18 O 6.159878 6.888966 5.421265 6.768324 3.291450 19 C 4.835699 5.853902 4.131981 4.885277 2.532231 20 H 5.494691 6.559728 4.940604 5.427368 2.362716 21 H 3.763601 4.803447 3.135723 3.803451 2.339694 22 H 5.261765 6.233247 4.460034 5.238898 3.629500 16 17 18 19 20 16 C 0.000000 17 O 1.382255 0.000000 18 O 1.209213 2.184451 0.000000 19 C 2.460496 1.447484 3.520818 0.000000 20 H 2.853859 2.083741 3.931862 1.093796 0.000000 21 H 2.727698 2.113895 3.859955 1.096875 1.812437 22 H 3.278674 1.991709 4.167830 1.098123 1.804247 21 22 21 H 0.000000 22 H 1.808024 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2805368 0.6093998 0.4909316 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8752215660 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000409 -0.000214 0.000045 Rot= 1.000000 -0.000038 -0.000053 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216528225161 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.75D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.27D-05 Max=9.73D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=7.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.57D-08 Max=1.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.78D-08 NDo= 69 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 0.000009443 -0.000011434 0.000121630 2 6 -0.000011628 -0.000009191 0.000089768 3 6 -0.000056517 0.000011317 0.000025258 4 6 -0.000051617 0.000025032 -0.000009853 5 6 0.000000778 -0.000037225 0.000082922 6 1 0.000002740 0.000000272 0.000015813 7 1 0.000001111 -0.000000928 0.000009480 8 1 -0.000008601 0.000002180 0.000000560 9 8 -0.000181299 0.000088715 0.000292925 10 8 0.000291845 -0.000145310 -0.000214769 11 6 0.000287528 -0.000139353 -0.000224587 12 1 0.000026162 -0.000014593 -0.000036702 13 1 0.000037459 -0.000014586 -0.000010553 14 1 0.000011481 -0.000002264 -0.000017528 15 1 -0.000000552 -0.000000176 0.000001134 16 6 -0.000120045 0.000077721 -0.000060793 17 8 -0.000059205 0.000043143 0.000008908 18 8 -0.000281915 0.000181698 -0.000272127 19 6 0.000077303 -0.000042087 0.000147588 20 1 0.000012739 -0.000015523 0.000013252 21 1 0.000002770 0.000003515 0.000019219 22 1 0.000010018 -0.000000925 0.000018454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292925 RMS 0.000104614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 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 = 0.015712841 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 144 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 25.33917 # OF POINTS ALONG THE PATH = 191 # 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 1.980223 1.145192 -0.971732 2 6 0 1.127072 2.067347 -0.515098 3 6 0 -0.067226 1.737610 0.278700 4 6 0 -1.013011 0.904653 -0.168777 5 6 0 1.775304 -0.306725 -0.739756 6 1 0 2.884404 1.390761 -1.534052 7 1 0 1.287220 3.136576 -0.698163 8 1 0 -0.120561 2.206743 1.270595 9 8 0 1.028538 -1.072589 -1.306781 10 8 0 2.595523 -0.708066 0.285808 11 6 0 2.499835 -2.098620 0.700382 12 1 0 3.356112 -2.203485 1.376224 13 1 0 1.549655 -2.248013 1.221923 14 1 0 2.579761 -2.760141 -0.168211 15 1 0 -0.971634 0.470717 -1.174133 16 6 0 -2.159012 0.506909 0.680865 17 8 0 -2.701201 -0.752374 0.505407 18 8 0 -2.677643 1.164208 1.553313 19 6 0 -2.169397 -1.655330 -0.493149 20 1 0 -2.480956 -1.321258 -1.486988 21 1 0 -1.078496 -1.742714 -0.419204 22 1 0 -2.657387 -2.603056 -0.229494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336694 0.000000 3 C 2.471150 1.471457 0.000000 4 C 3.108383 2.460031 1.337371 0.000000 5 C 1.484543 2.471214 2.934531 3.093244 0.000000 6 H 1.092726 2.141087 3.481162 4.158139 2.177720 7 H 2.126194 1.096545 2.178506 3.248506 3.477971 8 H 3.250879 2.182823 1.098539 2.136281 3.735417 9 O 2.436496 3.239702 3.407588 3.061447 1.210671 10 O 2.322621 3.240481 3.615468 3.978572 1.373177 11 C 3.686229 4.551610 4.635114 4.702678 2.410359 12 H 4.315044 5.175493 5.334419 5.580035 3.251772 13 H 4.063416 4.670990 4.403313 4.294253 2.769061 14 H 4.031962 5.053244 5.237941 5.132127 2.644440 15 H 3.034690 2.718110 2.129247 1.095789 2.887693 16 C 4.502415 3.829313 2.460067 1.481016 4.261339 17 O 5.262930 4.862914 3.631700 2.459725 4.667776 18 O 5.298295 4.423781 2.961032 2.409141 5.220206 19 C 5.029047 4.972476 4.065331 2.827713 4.176149 20 H 5.123571 5.044311 4.277899 2.974428 4.438849 21 H 4.242765 4.403441 3.690852 2.659992 3.210763 22 H 6.008969 6.018004 5.080214 3.874491 5.018193 6 7 8 9 10 6 H 0.000000 7 H 2.509498 0.000000 8 H 4.190666 2.592767 0.000000 9 O 3.092569 4.260798 4.326350 0.000000 10 O 2.792922 4.178652 4.104026 2.263771 0.000000 11 C 4.161294 5.552805 5.072255 2.691869 1.454190 12 H 4.648743 6.090948 5.616807 3.727605 2.000945 13 H 4.755799 5.722709 4.757819 2.836816 2.083648 14 H 4.380447 6.059933 5.833681 2.559388 2.101760 15 H 3.980584 3.526439 3.116859 2.529837 4.030579 16 C 5.578807 4.548998 2.718916 4.075048 4.923194 17 O 6.320712 5.699124 4.000199 4.159028 5.301460 18 O 6.365494 4.967849 2.775875 5.188369 5.737444 19 C 5.991916 5.912073 4.714248 3.350876 4.920219 20 H 6.012017 5.890134 5.061869 3.522905 5.411973 21 H 5.173599 5.429724 4.401281 2.382531 3.881489 22 H 6.954415 6.980183 5.640915 4.133875 5.607994 11 12 13 14 15 11 C 0.000000 12 H 1.095887 0.000000 13 H 1.094150 1.813581 0.000000 14 H 1.094739 1.816003 1.804402 0.000000 15 H 4.708121 5.690787 4.414688 4.905377 0.000000 16 C 5.337979 6.184363 4.651510 5.818119 2.202769 17 O 5.375981 6.289283 4.562906 5.689767 2.703370 18 O 6.178982 6.912229 5.442712 6.782659 3.290951 19 C 4.839706 5.858864 4.138127 4.886788 2.533466 20 H 5.495194 6.561072 4.943976 5.424059 2.363706 21 H 3.766245 4.806415 3.139396 3.805391 2.341071 22 H 5.264605 6.236999 4.464513 5.239862 3.630728 16 17 18 19 20 16 C 0.000000 17 O 1.382225 0.000000 18 O 1.209209 2.184478 0.000000 19 C 2.460426 1.447502 3.520812 0.000000 20 H 2.854019 2.083693 3.931877 1.093795 0.000000 21 H 2.727355 2.113966 3.859830 1.096891 1.812369 22 H 3.278569 1.991739 4.167864 1.098104 1.804279 21 22 21 H 0.000000 22 H 1.808058 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2827542 0.6084982 0.4897347 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8191433921 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000404 -0.000213 0.000044 Rot= 1.000000 -0.000038 -0.000054 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216569497547 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.76D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=9.74D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.44D-07 Max=7.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.55D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.57D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.79D-08 NDo= 69 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 0.000009641 -0.000011320 0.000121290 2 6 -0.000012100 -0.000009593 0.000088973 3 6 -0.000056592 0.000010733 0.000024663 4 6 -0.000051116 0.000023208 -0.000009601 5 6 0.000002690 -0.000037062 0.000083175 6 1 0.000002704 0.000000328 0.000015773 7 1 0.000001002 -0.000000949 0.000009364 8 1 -0.000008638 0.000002202 0.000000430 9 8 -0.000174133 0.000086168 0.000292750 10 8 0.000289415 -0.000142386 -0.000214327 11 6 0.000286352 -0.000136988 -0.000224153 12 1 0.000025819 -0.000014255 -0.000036939 13 1 0.000037671 -0.000014378 -0.000010621 14 1 0.000011297 -0.000002008 -0.000017222 15 1 -0.000000487 -0.000000401 0.000001261 16 6 -0.000119125 0.000076639 -0.000060424 17 8 -0.000062619 0.000044109 0.000008349 18 8 -0.000277239 0.000179320 -0.000269606 19 6 0.000071586 -0.000040719 0.000146329 20 1 0.000012409 -0.000015134 0.000013193 21 1 0.000002310 0.000003291 0.000019176 22 1 0.000009154 -0.000000805 0.000018165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292750 RMS 0.000103625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 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 = 0.015920122 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 145 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 25.51514 # OF POINTS ALONG THE PATH = 192 # 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 1.980530 1.144963 -0.967729 2 6 0 1.126696 2.067027 -0.512161 3 6 0 -0.069133 1.737953 0.279535 4 6 0 -1.014644 0.905384 -0.169164 5 6 0 1.775534 -0.307084 -0.737137 6 1 0 2.885857 1.391030 -1.528050 7 1 0 1.287668 3.136296 -0.694531 8 1 0 -0.124085 2.207718 1.271044 9 8 0 1.023585 -1.071002 -1.300007 10 8 0 2.603286 -0.711673 0.281074 11 6 0 2.509390 -2.103161 0.692927 12 1 0 3.369246 -2.209794 1.363930 13 1 0 1.561972 -2.253708 1.219136 14 1 0 2.584564 -2.762554 -0.177701 15 1 0 -0.971630 0.470444 -1.174065 16 6 0 -2.162726 0.509239 0.678490 17 8 0 -2.702905 -0.751244 0.505707 18 8 0 -2.684772 1.169016 1.547018 19 6 0 -2.167067 -1.656837 -0.488319 20 1 0 -2.476774 -1.326772 -1.484072 21 1 0 -1.076170 -1.741966 -0.411526 22 1 0 -2.653995 -2.604479 -0.222486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336703 0.000000 3 C 2.471522 1.471421 0.000000 4 C 3.109047 2.460163 1.337346 0.000000 5 C 1.484465 2.471438 2.935744 3.094797 0.000000 6 H 1.092761 2.140946 3.481334 4.158887 2.177602 7 H 2.126053 1.096588 2.178319 3.248633 3.478030 8 H 3.251301 2.182675 1.098540 2.136204 3.737054 9 O 2.436524 3.237060 3.402824 3.056024 1.210710 10 O 2.322592 3.245106 3.625258 3.988360 1.373179 11 C 3.686161 4.555716 4.644764 4.713106 2.410295 12 H 4.315039 5.180728 5.346314 5.592246 3.251878 13 H 4.063069 4.674998 4.413243 4.306529 2.768024 14 H 4.032083 5.055897 5.244591 5.138885 2.645152 15 H 3.035258 2.718486 2.129326 1.095833 2.888315 16 C 4.503415 3.829446 2.460088 1.481060 4.263833 17 O 5.263190 4.862567 3.630979 2.459693 4.668871 18 O 5.299959 4.424244 2.961717 2.409172 5.224037 19 C 5.028168 4.971580 4.063930 2.827528 4.174667 20 H 5.122855 5.044550 4.277801 2.974782 4.436192 21 H 4.241124 4.401270 3.688025 2.659133 3.208913 22 H 6.007705 6.016686 5.078410 3.874203 5.016334 6 7 8 9 10 6 H 0.000000 7 H 2.508967 0.000000 8 H 4.190664 2.592063 0.000000 9 O 3.095426 4.258837 4.321741 0.000000 10 O 2.788214 4.182047 4.115997 2.263712 0.000000 11 C 4.157383 5.556037 5.084593 2.691608 1.454194 12 H 4.643613 6.095154 5.632619 3.727671 2.000909 13 H 4.752243 5.726212 4.769675 2.834561 2.083787 14 H 4.377954 6.061805 5.842879 2.560776 2.101652 15 H 3.981581 3.527200 3.116891 2.524440 4.036688 16 C 5.579836 4.548827 2.718825 4.069912 4.935933 17 O 6.321374 5.698965 3.998938 4.153261 5.311092 18 O 6.366887 4.967394 2.777081 5.184124 5.753535 19 C 5.991876 5.912008 4.712103 3.343995 4.923574 20 H 6.012171 5.891806 5.061465 3.514515 5.413050 21 H 5.173002 5.428191 4.397444 2.376670 3.883246 22 H 6.954031 6.979686 5.638113 4.127614 5.610285 11 12 13 14 15 11 C 0.000000 12 H 1.095887 0.000000 13 H 1.094149 1.813597 0.000000 14 H 1.094734 1.816011 1.804376 0.000000 15 H 4.714510 5.698096 4.423522 4.908312 0.000000 16 C 5.352898 6.202071 4.668999 5.828761 2.202765 17 O 5.388020 6.303566 4.577724 5.698223 2.703973 18 O 6.198059 6.935490 5.464191 6.796896 3.290464 19 C 4.843945 5.864074 4.144562 4.888465 2.534688 20 H 5.495811 6.562530 4.947527 5.420813 2.364646 21 H 3.769154 4.809660 3.143363 3.807525 2.342467 22 H 5.267812 6.241148 4.469417 5.241134 3.631942 16 17 18 19 20 16 C 0.000000 17 O 1.382196 0.000000 18 O 1.209206 2.184504 0.000000 19 C 2.460355 1.447518 3.520804 0.000000 20 H 2.854162 2.083648 3.931887 1.093794 0.000000 21 H 2.727025 2.114028 3.859704 1.096905 1.812301 22 H 3.278467 1.991768 4.167896 1.098085 1.804312 21 22 21 H 0.000000 22 H 1.808091 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850122 0.6075706 0.4885292 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7615461707 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000400 -0.000211 0.000042 Rot= 1.000000 -0.000039 -0.000054 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216610397321 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.47D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.77D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=9.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=7.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.56D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.57D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.80D-08 NDo= 69 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 0.000009844 -0.000011201 0.000120943 2 6 -0.000012543 -0.000009992 0.000088211 3 6 -0.000056645 0.000010138 0.000024100 4 6 -0.000050583 0.000021363 -0.000009312 5 6 0.000004586 -0.000036879 0.000083378 6 1 0.000002667 0.000000383 0.000015732 7 1 0.000000897 -0.000000970 0.000009255 8 1 -0.000008673 0.000002225 0.000000301 9 8 -0.000167029 0.000083593 0.000292389 10 8 0.000286938 -0.000139445 -0.000213800 11 6 0.000285140 -0.000134610 -0.000223698 12 1 0.000025467 -0.000013913 -0.000037162 13 1 0.000037874 -0.000014171 -0.000010699 14 1 0.000011122 -0.000001754 -0.000016915 15 1 -0.000000418 -0.000000627 0.000001393 16 6 -0.000118200 0.000075567 -0.000060044 17 8 -0.000066014 0.000045054 0.000007784 18 8 -0.000272598 0.000177033 -0.000267109 19 6 0.000065931 -0.000039425 0.000145098 20 1 0.000012076 -0.000014764 0.000013142 21 1 0.000001849 0.000003082 0.000019129 22 1 0.000008312 -0.000000687 0.000017884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292389 RMS 0.000102643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 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 = 0.016132333 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 146 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 25.69112 # OF POINTS ALONG THE PATH = 193 # 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 1.980845 1.144734 -0.963703 2 6 0 1.126303 2.066692 -0.509224 3 6 0 -0.071060 1.738279 0.280358 4 6 0 -1.016273 0.906061 -0.169544 5 6 0 1.775821 -0.307446 -0.734493 6 1 0 2.887316 1.391323 -1.522013 7 1 0 1.288078 3.136001 -0.690907 8 1 0 -0.127657 2.208714 1.271459 9 8 0 1.018768 -1.069457 -1.293173 10 8 0 2.611060 -0.715239 0.276305 11 6 0 2.518991 -2.107661 0.685418 12 1 0 3.382455 -2.216050 1.351488 13 1 0 1.574403 -2.259382 1.216353 14 1 0 2.589335 -2.764914 -0.187225 15 1 0 -0.971593 0.470068 -1.173962 16 6 0 -2.166446 0.511554 0.676114 17 8 0 -2.704710 -0.750078 0.505995 18 8 0 -2.691847 1.173808 1.540721 19 6 0 -2.164904 -1.658314 -0.483484 20 1 0 -2.472672 -1.332205 -1.481140 21 1 0 -1.074035 -1.741295 -0.403803 22 1 0 -2.650885 -2.605819 -0.215514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336712 0.000000 3 C 2.471902 1.471384 0.000000 4 C 3.109722 2.460300 1.337320 0.000000 5 C 1.484385 2.471669 2.936985 3.096378 0.000000 6 H 1.092798 2.140803 3.481510 4.159647 2.177481 7 H 2.125908 1.096632 2.178127 3.248767 3.478091 8 H 3.251736 2.182525 1.098542 2.136126 3.738734 9 O 2.436552 3.234435 3.398103 3.050673 1.210749 10 O 2.322561 3.249723 3.635043 3.998117 1.373183 11 C 3.686092 4.559821 4.654427 4.723513 2.410233 12 H 4.315031 5.185976 5.358246 5.604456 3.251978 13 H 4.062739 4.679030 4.423226 4.318836 2.767025 14 H 4.032186 5.058514 5.251198 5.145559 2.645838 15 H 3.035832 2.718870 2.129405 1.095875 2.888935 16 C 4.504435 3.829578 2.460105 1.481104 4.266385 17 O 5.263530 4.862254 3.630281 2.459668 4.670106 18 O 5.301607 4.424679 2.962376 2.409200 5.227884 19 C 5.027417 4.970752 4.062571 2.827354 4.173388 20 H 5.122185 5.044773 4.277673 2.975099 4.433656 21 H 4.239687 4.399246 3.685305 2.658328 3.207329 22 H 6.006610 6.015461 5.076669 3.873935 5.014737 6 7 8 9 10 6 H 0.000000 7 H 2.508426 0.000000 8 H 4.190666 2.591341 0.000000 9 O 3.098270 4.256892 4.317179 0.000000 10 O 2.783499 4.185430 4.128003 2.263653 0.000000 11 C 4.153468 5.559263 5.096988 2.691349 1.454197 12 H 4.638460 6.099364 5.648524 3.727724 2.000876 13 H 4.748688 5.729728 4.781624 2.832379 2.083921 14 H 4.375472 6.063643 5.852075 2.562104 2.101547 15 H 3.982591 3.527982 3.116923 2.519104 4.042726 16 C 5.580884 4.548649 2.718722 4.064883 4.948680 17 O 6.322118 5.698819 3.997698 4.147685 5.320844 18 O 6.368259 4.966908 2.778238 5.179948 5.769582 19 C 5.991974 5.911985 4.710001 3.337381 4.927119 20 H 6.012383 5.893434 5.061028 3.506354 5.414202 21 H 5.172619 5.426787 4.393713 2.371111 3.885262 22 H 6.953830 6.979249 5.635379 4.121663 5.612864 11 12 13 14 15 11 C 0.000000 12 H 1.095887 0.000000 13 H 1.094147 1.813612 0.000000 14 H 1.094730 1.816020 1.804350 0.000000 15 H 4.720822 5.705337 4.432336 4.911107 0.000000 16 C 5.367839 6.219828 4.686566 5.839353 2.202765 17 O 5.400211 6.318030 4.592757 5.706753 2.704571 18 O 6.217107 6.958742 5.485700 6.811036 3.289989 19 C 4.848414 5.869530 4.151283 4.890309 2.535894 20 H 5.496545 6.564105 4.951257 5.417636 2.365541 21 H 3.772328 4.813184 3.147625 3.809853 2.343878 22 H 5.271382 6.245687 4.474743 5.242711 3.633142 16 17 18 19 20 16 C 0.000000 17 O 1.382166 0.000000 18 O 1.209204 2.184527 0.000000 19 C 2.460284 1.447533 3.520794 0.000000 20 H 2.854288 2.083607 3.931893 1.093794 0.000000 21 H 2.726703 2.114083 3.859575 1.096919 1.812235 22 H 3.278368 1.991795 4.167927 1.098067 1.804345 21 22 21 H 0.000000 22 H 1.808124 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2873102 0.6066175 0.4873153 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7024246003 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000395 -0.000210 0.000041 Rot= 1.000000 -0.000039 -0.000055 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216650928609 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.79D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=9.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.49D-07 Max=7.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.56D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.58D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.81D-08 NDo= 69 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 0.000010042 -0.000011082 0.000120573 2 6 -0.000012959 -0.000010389 0.000087482 3 6 -0.000056657 0.000009542 0.000023571 4 6 -0.000050032 0.000019529 -0.000008997 5 6 0.000006446 -0.000036693 0.000083541 6 1 0.000002629 0.000000437 0.000015689 7 1 0.000000795 -0.000000991 0.000009150 8 1 -0.000008705 0.000002243 0.000000173 9 8 -0.000160035 0.000081009 0.000291893 10 8 0.000284411 -0.000136503 -0.000213207 11 6 0.000283882 -0.000132223 -0.000223218 12 1 0.000025104 -0.000013565 -0.000037368 13 1 0.000038066 -0.000013967 -0.000010788 14 1 0.000010958 -0.000001502 -0.000016607 15 1 -0.000000351 -0.000000850 0.000001530 16 6 -0.000117269 0.000074514 -0.000059654 17 8 -0.000069344 0.000045965 0.000007205 18 8 -0.000267998 0.000174819 -0.000264635 19 6 0.000060387 -0.000038189 0.000143884 20 1 0.000011740 -0.000014412 0.000013097 21 1 0.000001392 0.000002876 0.000019075 22 1 0.000007499 -0.000000567 0.000017610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291893 RMS 0.000101671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 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 = 0.016351604 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 147 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 25.86709 # OF POINTS ALONG THE PATH = 194 # 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 1.981169 1.144506 -0.959654 2 6 0 1.125891 2.066341 -0.506283 3 6 0 -0.073005 1.738586 0.281171 4 6 0 -1.017896 0.906683 -0.169915 5 6 0 1.776165 -0.307811 -0.731825 6 1 0 2.888780 1.391639 -1.515942 7 1 0 1.288452 3.135692 -0.687290 8 1 0 -0.131275 2.209732 1.271841 9 8 0 1.014086 -1.067955 -1.286281 10 8 0 2.618842 -0.718764 0.271500 11 6 0 2.528636 -2.112117 0.677855 12 1 0 3.395732 -2.222250 1.338902 13 1 0 1.586946 -2.265037 1.213570 14 1 0 2.594077 -2.767220 -0.196779 15 1 0 -0.971525 0.469590 -1.173823 16 6 0 -2.170172 0.513854 0.673736 17 8 0 -2.706614 -0.748876 0.506272 18 8 0 -2.698870 1.178583 1.534423 19 6 0 -2.162907 -1.659763 -0.478646 20 1 0 -2.468651 -1.337560 -1.478189 21 1 0 -1.072089 -1.740698 -0.396039 22 1 0 -2.648055 -2.607078 -0.208577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336722 0.000000 3 C 2.472289 1.471346 0.000000 4 C 3.110409 2.460442 1.337296 0.000000 5 C 1.484303 2.471907 2.938254 3.097986 0.000000 6 H 1.092835 2.140657 3.481689 4.160419 2.177356 7 H 2.125761 1.096677 2.177932 3.248907 3.478154 8 H 3.252184 2.182374 1.098545 2.136046 3.740459 9 O 2.436580 3.231827 3.393427 3.045394 1.210787 10 O 2.322529 3.254329 3.644819 4.007841 1.373189 11 C 3.686021 4.563923 4.664099 4.733895 2.410173 12 H 4.315019 5.191233 5.370210 5.616660 3.252074 13 H 4.062425 4.683087 4.433261 4.331171 2.766062 14 H 4.032274 5.061094 5.257761 5.152149 2.646497 15 H 3.036410 2.719260 2.129483 1.095917 2.889553 16 C 4.505476 3.829712 2.460119 1.481148 4.268994 17 O 5.263948 4.861976 3.629606 2.459649 4.671481 18 O 5.303239 4.425087 2.963007 2.409226 5.231748 19 C 5.026794 4.969991 4.061255 2.827191 4.172309 20 H 5.121565 5.044985 4.277516 2.975382 4.431242 21 H 4.238449 4.397365 3.682690 2.657574 3.206005 22 H 6.005682 6.014328 5.074991 3.873685 5.013396 6 7 8 9 10 6 H 0.000000 7 H 2.507875 0.000000 8 H 4.190674 2.590603 0.000000 9 O 3.101100 4.254964 4.312665 0.000000 10 O 2.778780 4.188800 4.140038 2.263594 0.000000 11 C 4.149549 5.562480 5.109435 2.691091 1.454199 12 H 4.633284 6.103575 5.664516 3.727764 2.000843 13 H 4.745133 5.733257 4.793666 2.830271 2.084050 14 H 4.373002 6.065445 5.861266 2.563375 2.101445 15 H 3.983613 3.528783 3.116952 2.513830 4.048688 16 C 5.581952 4.548462 2.718609 4.059961 4.961430 17 O 6.322941 5.698685 3.996478 4.142302 5.330714 18 O 6.369611 4.966389 2.779345 5.175842 5.785582 19 C 5.992209 5.912004 4.707943 3.331035 4.930853 20 H 6.012655 5.895025 5.060561 3.498424 5.415432 21 H 5.172446 5.425510 4.390086 2.365848 3.887535 22 H 6.953810 6.978872 5.632715 4.116020 5.615728 11 12 13 14 15 11 C 0.000000 12 H 1.095887 0.000000 13 H 1.094146 1.813628 0.000000 14 H 1.094727 1.816028 1.804324 0.000000 15 H 4.727055 5.712506 4.441126 4.913763 0.000000 16 C 5.382800 6.237627 4.704210 5.849898 2.202768 17 O 5.412552 6.332672 4.608002 5.715359 2.705164 18 O 6.236123 6.981982 5.507239 6.825079 3.289527 19 C 4.853112 5.875231 4.158287 4.892321 2.537086 20 H 5.497395 6.565796 4.955165 5.414533 2.366393 21 H 3.775767 4.816984 3.152180 3.812378 2.345301 22 H 5.275308 6.250612 4.480483 5.244591 3.634328 16 17 18 19 20 16 C 0.000000 17 O 1.382137 0.000000 18 O 1.209202 2.184549 0.000000 19 C 2.460213 1.447548 3.520782 0.000000 20 H 2.854401 2.083569 3.931896 1.093793 0.000000 21 H 2.726391 2.114131 3.859443 1.096931 1.812170 22 H 3.278271 1.991821 4.167956 1.098049 1.804378 21 22 21 H 0.000000 22 H 1.808155 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2896473 0.6056395 0.4860936 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6417958439 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000390 -0.000208 0.000040 Rot= 1.000000 -0.000039 -0.000055 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216691095971 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.80D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.29D-05 Max=9.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=7.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.57D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.58D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.82D-08 NDo= 69 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 0.000010228 -0.000010975 0.000120183 2 6 -0.000013339 -0.000010784 0.000086775 3 6 -0.000056642 0.000008945 0.000023076 4 6 -0.000049465 0.000017728 -0.000008660 5 6 0.000008247 -0.000036512 0.000083659 6 1 0.000002589 0.000000489 0.000015640 7 1 0.000000699 -0.000001012 0.000009050 8 1 -0.000008732 0.000002259 0.000000047 9 8 -0.000153198 0.000078427 0.000291307 10 8 0.000281836 -0.000133564 -0.000212561 11 6 0.000282568 -0.000129830 -0.000222704 12 1 0.000024734 -0.000013214 -0.000037557 13 1 0.000038244 -0.000013764 -0.000010885 14 1 0.000010801 -0.000001257 -0.000016301 15 1 -0.000000284 -0.000001065 0.000001669 16 6 -0.000116327 0.000073479 -0.000059259 17 8 -0.000072569 0.000046837 0.000006613 18 8 -0.000263450 0.000172660 -0.000262179 19 6 0.000054991 -0.000037006 0.000142674 20 1 0.000011402 -0.000014078 0.000013056 21 1 0.000000944 0.000002685 0.000019012 22 1 0.000006721 -0.000000449 0.000017344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291307 RMS 0.000100711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 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 = 0.016573866 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 148 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 26.04307 # OF POINTS ALONG THE PATH = 195 # 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 1.981502 1.144277 -0.955583 2 6 0 1.125463 2.065975 -0.503341 3 6 0 -0.074968 1.738876 0.281974 4 6 0 -1.019513 0.907252 -0.170276 5 6 0 1.776565 -0.308180 -0.729134 6 1 0 2.890247 1.391977 -1.509839 7 1 0 1.288791 3.135369 -0.683680 8 1 0 -0.134938 2.210771 1.272191 9 8 0 1.009538 -1.066498 -1.279334 10 8 0 2.626629 -0.722246 0.266662 11 6 0 2.538323 -2.116530 0.670241 12 1 0 3.409073 -2.228390 1.326173 13 1 0 1.599598 -2.270671 1.210786 14 1 0 2.598792 -2.769471 -0.206362 15 1 0 -0.971424 0.469010 -1.173648 16 6 0 -2.173902 0.516138 0.671357 17 8 0 -2.708617 -0.747640 0.506536 18 8 0 -2.705838 1.183342 1.528123 19 6 0 -2.161073 -1.661185 -0.473804 20 1 0 -2.464716 -1.342840 -1.475221 21 1 0 -1.070329 -1.740171 -0.388235 22 1 0 -2.645496 -2.608261 -0.201672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336732 0.000000 3 C 2.472684 1.471308 0.000000 4 C 3.111106 2.460588 1.337272 0.000000 5 C 1.484220 2.472150 2.939549 3.099621 0.000000 6 H 1.092873 2.140508 3.481872 4.161203 2.177228 7 H 2.125612 1.096723 2.177732 3.249054 3.478220 8 H 3.252645 2.182220 1.098549 2.135965 3.742226 9 O 2.436607 3.229239 3.388798 3.040188 1.210825 10 O 2.322495 3.258923 3.654584 4.017528 1.373197 11 C 3.685949 4.568021 4.673777 4.744251 2.410115 12 H 4.315004 5.196495 5.382201 5.628853 3.252165 13 H 4.062127 4.687166 4.443346 4.343532 2.765136 14 H 4.032345 5.063637 5.264280 5.158655 2.647130 15 H 3.036991 2.719658 2.129561 1.095957 2.890167 16 C 4.506537 3.829845 2.460128 1.481192 4.271659 17 O 5.264443 4.861733 3.628953 2.459637 4.672994 18 O 5.304855 4.425467 2.963610 2.409249 5.235627 19 C 5.026296 4.969296 4.059981 2.827040 4.171428 20 H 5.121000 5.045191 4.277337 2.975635 4.428955 21 H 4.237405 4.395622 3.680176 2.656866 3.204936 22 H 6.004918 6.013286 5.073374 3.873452 5.012306 6 7 8 9 10 6 H 0.000000 7 H 2.507312 0.000000 8 H 4.190686 2.589848 0.000000 9 O 3.103916 4.253054 4.308200 0.000000 10 O 2.774057 4.192154 4.152099 2.263536 0.000000 11 C 4.145627 5.565687 5.121933 2.690835 1.454201 12 H 4.628089 6.107783 5.680587 3.727792 2.000813 13 H 4.741578 5.736799 4.805799 2.828233 2.084174 14 H 4.370543 6.067212 5.870451 2.564589 2.101346 15 H 3.984645 3.529604 3.116980 2.508618 4.054574 16 C 5.583038 4.548267 2.718484 4.055147 4.974181 17 O 6.323844 5.698565 3.995278 4.137110 5.340697 18 O 6.370943 4.965837 2.780403 5.171809 5.801531 19 C 5.992578 5.912066 4.705928 3.324951 4.934773 20 H 6.012990 5.896584 5.060068 3.490727 5.416742 21 H 5.172476 5.424354 4.386560 2.360876 3.890059 22 H 6.953966 6.978554 5.630119 4.110676 5.618869 11 12 13 14 15 11 C 0.000000 12 H 1.095886 0.000000 13 H 1.094144 1.813643 0.000000 14 H 1.094723 1.816036 1.804299 0.000000 15 H 4.733209 5.719600 4.449891 4.916283 0.000000 16 C 5.397778 6.255464 4.721927 5.860394 2.202775 17 O 5.425038 6.347485 4.623453 5.724038 2.705752 18 O 6.255105 7.005201 5.528806 6.839025 3.289077 19 C 4.858034 5.881170 4.165568 4.894500 2.538262 20 H 5.498363 6.567603 4.959250 5.411506 2.367207 21 H 3.779468 4.821057 3.157025 3.815099 2.346729 22 H 5.279584 6.255911 4.486628 5.246767 3.635498 16 17 18 19 20 16 C 0.000000 17 O 1.382107 0.000000 18 O 1.209200 2.184568 0.000000 19 C 2.460141 1.447562 3.520769 0.000000 20 H 2.854500 2.083534 3.931897 1.093792 0.000000 21 H 2.726086 2.114172 3.859307 1.096943 1.812106 22 H 3.278178 1.991847 4.167983 1.098032 1.804411 21 22 21 H 0.000000 22 H 1.808186 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2920229 0.6046375 0.4848646 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5796979709 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000386 -0.000207 0.000039 Rot= 1.000000 -0.000039 -0.000055 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216730904183 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.29D-05 Max=9.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=7.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.58D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.83D-08 NDo= 69 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 0.000010400 -0.000010878 0.000119769 2 6 -0.000013687 -0.000011172 0.000086083 3 6 -0.000056587 0.000008353 0.000022618 4 6 -0.000048892 0.000015982 -0.000008315 5 6 0.000009972 -0.000036342 0.000083748 6 1 0.000002548 0.000000537 0.000015586 7 1 0.000000608 -0.000001033 0.000008953 8 1 -0.000008752 0.000002270 -0.000000074 9 8 -0.000146547 0.000075853 0.000290661 10 8 0.000279212 -0.000130640 -0.000211877 11 6 0.000281183 -0.000127437 -0.000222158 12 1 0.000024355 -0.000012859 -0.000037727 13 1 0.000038408 -0.000013560 -0.000010988 14 1 0.000010653 -0.000001018 -0.000015994 15 1 -0.000000221 -0.000001269 0.000001806 16 6 -0.000115374 0.000072464 -0.000058862 17 8 -0.000075652 0.000047657 0.000006008 18 8 -0.000258962 0.000170541 -0.000259738 19 6 0.000049778 -0.000035866 0.000141459 20 1 0.000011069 -0.000013760 0.000013019 21 1 0.000000508 0.000002507 0.000018940 22 1 0.000005981 -0.000000329 0.000017084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290661 RMS 0.000099764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 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 = 0.016801436 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 149 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 26.21904 # OF POINTS ALONG THE PATH = 196 # 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 1.981843 1.144048 -0.951491 2 6 0 1.125018 2.065593 -0.500395 3 6 0 -0.076946 1.739147 0.282769 4 6 0 -1.021124 0.907767 -0.170628 5 6 0 1.777020 -0.308553 -0.726419 6 1 0 2.891716 1.392337 -1.503705 7 1 0 1.289095 3.135031 -0.680074 8 1 0 -0.138642 2.211828 1.272509 9 8 0 1.005121 -1.065085 -1.272331 10 8 0 2.634420 -0.725685 0.261791 11 6 0 2.548048 -2.120898 0.662576 12 1 0 3.422471 -2.234467 1.313307 13 1 0 1.612356 -2.276284 1.207997 14 1 0 2.603478 -2.771666 -0.215969 15 1 0 -0.971293 0.468333 -1.173435 16 6 0 -2.177636 0.518407 0.668978 17 8 0 -2.710717 -0.746369 0.506787 18 8 0 -2.712753 1.188086 1.521823 19 6 0 -2.159398 -1.662580 -0.468959 20 1 0 -2.460867 -1.348050 -1.472236 21 1 0 -1.068750 -1.739710 -0.380397 22 1 0 -2.643199 -2.609369 -0.194799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336742 0.000000 3 C 2.473085 1.471268 0.000000 4 C 3.111814 2.460739 1.337249 0.000000 5 C 1.484136 2.472399 2.940871 3.101282 0.000000 6 H 1.092912 2.140357 3.482057 4.161997 2.177096 7 H 2.125460 1.096770 2.177528 3.249208 3.478288 8 H 3.253120 2.182066 1.098553 2.135882 3.744034 9 O 2.436636 3.226671 3.384216 3.035056 1.210863 10 O 2.322459 3.263503 3.664334 4.027177 1.373206 11 C 3.685875 4.572113 4.683459 4.754579 2.410059 12 H 4.314984 5.201761 5.394213 5.641032 3.252252 13 H 4.061845 4.691268 4.453479 4.355916 2.764245 14 H 4.032399 5.066144 5.270754 5.165078 2.647739 15 H 3.037575 2.720063 2.129638 1.095996 2.890778 16 C 4.507617 3.829979 2.460135 1.481236 4.274377 17 O 5.265014 4.861523 3.628322 2.459630 4.674640 18 O 5.306454 4.425819 2.964187 2.409269 5.239521 19 C 5.025921 4.968667 4.058749 2.826898 4.170739 20 H 5.120488 5.045394 4.277138 2.975862 4.426791 21 H 4.236547 4.394012 3.677758 2.656201 3.204114 22 H 6.004311 6.012331 5.071816 3.873237 5.011458 6 7 8 9 10 6 H 0.000000 7 H 2.506740 0.000000 8 H 4.190704 2.589077 0.000000 9 O 3.106718 4.251163 4.303785 0.000000 10 O 2.769331 4.195491 4.164181 2.263479 0.000000 11 C 4.141702 5.568883 5.134474 2.690581 1.454203 12 H 4.622874 6.111986 5.696730 3.727809 2.000783 13 H 4.738024 5.740352 4.818019 2.826264 2.084293 14 H 4.368096 6.068943 5.879626 2.565748 2.101249 15 H 3.985687 3.530445 3.117006 2.503471 4.060384 16 C 5.584142 4.548064 2.718349 4.050441 4.986928 17 O 6.324824 5.698456 3.994099 4.132105 5.350788 18 O 6.372253 4.965253 2.781412 5.167849 5.817427 19 C 5.993077 5.912169 4.703956 3.319125 4.938872 20 H 6.013390 5.898114 5.059554 3.483261 5.418130 21 H 5.172700 5.423314 4.383132 2.356185 3.892829 22 H 6.954292 6.978293 5.627588 4.105622 5.622278 11 12 13 14 15 11 C 0.000000 12 H 1.095886 0.000000 13 H 1.094143 1.813658 0.000000 14 H 1.094720 1.816044 1.804274 0.000000 15 H 4.739284 5.726620 4.458631 4.918671 0.000000 16 C 5.412768 6.273331 4.739713 5.870840 2.202784 17 O 5.437665 6.362460 4.639105 5.732789 2.706334 18 O 6.274050 7.028394 5.550397 6.852873 3.288639 19 C 4.863175 5.887341 4.173121 4.896842 2.539423 20 H 5.499449 6.569524 4.963508 5.408556 2.367986 21 H 3.783427 4.825399 3.162157 3.818014 2.348161 22 H 5.284197 6.261573 4.493165 5.249230 3.636654 16 17 18 19 20 16 C 0.000000 17 O 1.382078 0.000000 18 O 1.209200 2.184587 0.000000 19 C 2.460069 1.447575 3.520754 0.000000 20 H 2.854589 2.083501 3.931898 1.093791 0.000000 21 H 2.725786 2.114208 3.859167 1.096953 1.812043 22 H 3.278086 1.991871 4.168008 1.098015 1.804444 21 22 21 H 0.000000 22 H 1.808216 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2944364 0.6036123 0.4836291 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5161859874 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000381 -0.000205 0.000038 Rot= 1.000000 -0.000039 -0.000056 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216770357972 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.81D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.29D-05 Max=9.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.57D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=7.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.59D-08 Max=2.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.83D-08 NDo= 69 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 0.000010553 -0.000010813 0.000119323 2 6 -0.000014007 -0.000011551 0.000085405 3 6 -0.000056489 0.000007761 0.000022192 4 6 -0.000048320 0.000014318 -0.000007968 5 6 0.000011600 -0.000036178 0.000083784 6 1 0.000002507 0.000000581 0.000015530 7 1 0.000000521 -0.000001054 0.000008858 8 1 -0.000008763 0.000002274 -0.000000188 9 8 -0.000140100 0.000073300 0.000289999 10 8 0.000276540 -0.000127744 -0.000211157 11 6 0.000279731 -0.000125044 -0.000221577 12 1 0.000023963 -0.000012502 -0.000037878 13 1 0.000038555 -0.000013357 -0.000011097 14 1 0.000010506 -0.000000788 -0.000015685 15 1 -0.000000163 -0.000001460 0.000001939 16 6 -0.000114411 0.000071449 -0.000058471 17 8 -0.000078567 0.000048428 0.000005391 18 8 -0.000254544 0.000168464 -0.000257303 19 6 0.000044781 -0.000034763 0.000140234 20 1 0.000010738 -0.000013456 0.000012984 21 1 0.000000086 0.000002345 0.000018857 22 1 0.000005281 -0.000000211 0.000016830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289999 RMS 0.000098830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 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 = 0.017033059 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 150 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 26.39502 # OF POINTS ALONG THE PATH = 197 # 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 1.982192 1.143818 -0.947380 2 6 0 1.124559 2.065195 -0.497446 3 6 0 -0.078938 1.739399 0.283556 4 6 0 -1.022728 0.908232 -0.170970 5 6 0 1.777527 -0.308930 -0.723683 6 1 0 2.893187 1.392717 -1.497543 7 1 0 1.289367 3.134679 -0.676474 8 1 0 -0.142384 2.212901 1.272799 9 8 0 1.000834 -1.063718 -1.265274 10 8 0 2.642212 -0.729081 0.256887 11 6 0 2.557808 -2.125219 0.654861 12 1 0 3.435920 -2.240480 1.300305 13 1 0 1.625216 -2.281876 1.205202 14 1 0 2.608136 -2.773806 -0.225598 15 1 0 -0.971133 0.467563 -1.173188 16 6 0 -2.181373 0.520662 0.666598 17 8 0 -2.712908 -0.745066 0.507024 18 8 0 -2.719613 1.192813 1.515523 19 6 0 -2.157878 -1.663949 -0.464112 20 1 0 -2.457105 -1.353191 -1.469234 21 1 0 -1.067346 -1.739308 -0.372528 22 1 0 -2.641155 -2.610407 -0.187957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336753 0.000000 3 C 2.473494 1.471228 0.000000 4 C 3.112532 2.460893 1.337226 0.000000 5 C 1.484050 2.472655 2.942217 3.102967 0.000000 6 H 1.092952 2.140203 3.482245 4.162802 2.176961 7 H 2.125305 1.096818 2.177320 3.249368 3.478358 8 H 3.253606 2.181910 1.098559 2.135798 3.745881 9 O 2.436665 3.224122 3.379681 3.029999 1.210899 10 O 2.322420 3.268068 3.674066 4.036786 1.373217 11 C 3.685799 4.576198 4.693140 4.764878 2.410006 12 H 4.314961 5.207028 5.406241 5.653192 3.252335 13 H 4.061578 4.695391 4.463656 4.368323 2.763387 14 H 4.032438 5.068613 5.277180 5.171418 2.648323 15 H 3.038163 2.720474 2.129714 1.096035 2.891388 16 C 4.508716 3.830114 2.460137 1.481279 4.277148 17 O 5.265657 4.861346 3.627714 2.459630 4.676416 18 O 5.308037 4.426144 2.964737 2.409287 5.243428 19 C 5.025662 4.968100 4.057558 2.826767 4.170235 20 H 5.120033 5.045597 4.276922 2.976064 4.424752 21 H 4.235865 4.392528 3.675432 2.655576 3.203528 22 H 6.003854 6.011459 5.070315 3.873036 5.010843 6 7 8 9 10 6 H 0.000000 7 H 2.506158 0.000000 8 H 4.190727 2.588292 0.000000 9 O 3.109505 4.249291 4.299418 0.000000 10 O 2.764604 4.198809 4.176279 2.263422 0.000000 11 C 4.137776 5.572066 5.147054 2.690329 1.454204 12 H 4.617643 6.116182 5.712934 3.727816 2.000755 13 H 4.734471 5.743916 4.830320 2.824361 2.084408 14 H 4.365662 6.070638 5.888786 2.566856 2.101156 15 H 3.986739 3.531302 3.117031 2.498390 4.066120 16 C 5.585262 4.547853 2.718203 4.045841 4.999670 17 O 6.325877 5.698360 3.992940 4.127283 5.360983 18 O 6.373544 4.964637 2.782374 5.163961 5.833268 19 C 5.993701 5.912312 4.702025 3.313548 4.943145 20 H 6.013854 5.899619 5.059020 3.476023 5.419598 21 H 5.173110 5.422383 4.379796 2.351763 3.895837 22 H 6.954780 6.978085 5.625119 4.100847 5.625944 11 12 13 14 15 11 C 0.000000 12 H 1.095885 0.000000 13 H 1.094141 1.813672 0.000000 14 H 1.094718 1.816052 1.804250 0.000000 15 H 4.745282 5.733566 4.467346 4.920931 0.000000 16 C 5.427768 6.291222 4.757566 5.881236 2.202797 17 O 5.450425 6.377589 4.654950 5.741606 2.706911 18 O 6.292953 7.051553 5.572011 6.866621 3.288212 19 C 4.868529 5.893737 4.180938 4.899343 2.540570 20 H 5.500651 6.571557 4.967938 5.405686 2.368734 21 H 3.787638 4.830005 3.167570 3.821118 2.349594 22 H 5.289137 6.267584 4.500083 5.251968 3.637795 16 17 18 19 20 16 C 0.000000 17 O 1.382050 0.000000 18 O 1.209199 2.184603 0.000000 19 C 2.459996 1.447588 3.520737 0.000000 20 H 2.854668 2.083470 3.931898 1.093789 0.000000 21 H 2.725492 2.114239 3.859023 1.096963 1.811982 22 H 3.277996 1.991895 4.168031 1.097999 1.804477 21 22 21 H 0.000000 22 H 1.808246 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2968872 0.6025653 0.4823877 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4513294185 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000377 -0.000204 0.000037 Rot= 1.000000 -0.000039 -0.000056 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216809461804 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.82D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=9.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.59D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.58D-07 Max=7.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.59D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.84D-08 NDo= 69 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 0.000010684 -0.000010759 0.000118847 2 6 -0.000014292 -0.000011926 0.000084736 3 6 -0.000056353 0.000007177 0.000021798 4 6 -0.000047756 0.000012740 -0.000007619 5 6 0.000013148 -0.000036044 0.000083811 6 1 0.000002463 0.000000620 0.000015465 7 1 0.000000440 -0.000001076 0.000008766 8 1 -0.000008765 0.000002275 -0.000000296 9 8 -0.000133890 0.000070769 0.000289321 10 8 0.000273804 -0.000124873 -0.000210430 11 6 0.000278193 -0.000122660 -0.000220955 12 1 0.000023565 -0.000012144 -0.000038010 13 1 0.000038686 -0.000013153 -0.000011212 14 1 0.000010366 -0.000000564 -0.000015377 15 1 -0.000000110 -0.000001637 0.000002068 16 6 -0.000113434 0.000070476 -0.000058066 17 8 -0.000081290 0.000049131 0.000004759 18 8 -0.000250194 0.000166393 -0.000254895 19 6 0.000040011 -0.000033687 0.000138996 20 1 0.000010415 -0.000013165 0.000012949 21 1 -0.000000317 0.000002199 0.000018763 22 1 0.000004625 -0.000000094 0.000016581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289321 RMS 0.000097909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 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 17 Maximum DWI gradient std dev = 0.017271824 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 151 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17597 NET REACTION COORDINATE UP TO THIS POINT = 26.57099 # OF POINTS ALONG THE PATH = 198 # 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 1.982547 1.143586 -0.943249 2 6 0 1.124085 2.064782 -0.494495 3 6 0 -0.080943 1.739633 0.284336 4 6 0 -1.024326 0.908647 -0.171301 5 6 0 1.778084 -0.309312 -0.720924 6 1 0 2.894659 1.393114 -1.491356 7 1 0 1.289609 3.134313 -0.672879 8 1 0 -0.146161 2.213988 1.273062 9 8 0 0.996672 -1.062397 -1.258163 10 8 0 2.650003 -0.732432 0.251951 11 6 0 2.567601 -2.129493 0.647098 12 1 0 3.449414 -2.246424 1.287172 13 1 0 1.638174 -2.287445 1.202398 14 1 0 2.612765 -2.775891 -0.235246 15 1 0 -0.970946 0.466705 -1.172906 16 6 0 -2.185112 0.522902 0.664218 17 8 0 -2.715189 -0.743731 0.507248 18 8 0 -2.726420 1.197525 1.509223 19 6 0 -2.156508 -1.665291 -0.459265 20 1 0 -2.453429 -1.358268 -1.466215 21 1 0 -1.066112 -1.738961 -0.364631 22 1 0 -2.639351 -2.611377 -0.181145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336764 0.000000 3 C 2.473909 1.471187 0.000000 4 C 3.113259 2.461051 1.337204 0.000000 5 C 1.483963 2.472915 2.943587 3.104676 0.000000 6 H 1.092993 2.140047 3.482436 4.163616 2.176824 7 H 2.125149 1.096866 2.177109 3.249533 3.478430 8 H 3.254103 2.181752 1.098565 2.135713 3.747765 9 O 2.436695 3.221595 3.375193 3.025015 1.210936 10 O 2.322379 3.272615 3.683777 4.046354 1.373230 11 C 3.685721 4.580274 4.702819 4.775145 2.409954 12 H 4.314933 5.212292 5.418279 5.665330 3.252414 13 H 4.061326 4.699534 4.473875 4.380749 2.762563 14 H 4.032461 5.071045 5.283558 5.177678 2.648884 15 H 3.038754 2.720891 2.129790 1.096072 2.891998 16 C 4.509832 3.830248 2.460137 1.481322 4.279968 17 O 5.266368 4.861200 3.627126 2.459635 4.678315 18 O 5.309604 4.426444 2.965262 2.409302 5.247349 19 C 5.025515 4.967593 4.056405 2.826644 4.169910 20 H 5.119634 5.045803 4.276694 2.976246 4.422835 21 H 4.235351 4.391161 3.673191 2.654987 3.203168 22 H 6.003540 6.010666 5.068867 3.872851 5.010448 6 7 8 9 10 6 H 0.000000 7 H 2.505567 0.000000 8 H 4.190754 2.587492 0.000000 9 O 3.112277 4.247440 4.295097 0.000000 10 O 2.759877 4.202106 4.188387 2.263365 0.000000 11 C 4.133849 5.575236 5.159666 2.690080 1.454205 12 H 4.612397 6.120366 5.729191 3.727813 2.000728 13 H 4.730918 5.747489 4.842700 2.822522 2.084518 14 H 4.363242 6.072296 5.897928 2.567913 2.101064 15 H 3.987799 3.532176 3.117054 2.493379 4.071783 16 C 5.586398 4.547634 2.718048 4.041345 5.012401 17 O 6.326999 5.698275 3.991802 4.122637 5.371275 18 O 6.374814 4.963990 2.783290 5.160144 5.849050 19 C 5.994442 5.912491 4.700134 3.308211 4.947585 20 H 6.014381 5.901102 5.058471 3.469009 5.421142 21 H 5.173694 5.421553 4.376546 2.347598 3.899075 22 H 6.955420 6.977928 5.622709 4.096336 5.629855 11 12 13 14 15 11 C 0.000000 12 H 1.095884 0.000000 13 H 1.094140 1.813687 0.000000 14 H 1.094715 1.816060 1.804225 0.000000 15 H 4.751207 5.740438 4.476038 4.923070 0.000000 16 C 5.442773 6.309130 4.775480 5.891579 2.202812 17 O 5.463311 6.392863 4.670980 5.750484 2.707482 18 O 6.311811 7.074674 5.593642 6.880269 3.287796 19 C 4.874087 5.900349 4.189011 4.901998 2.541702 20 H 5.501966 6.573699 4.972533 5.402894 2.369454 21 H 3.792094 4.834868 3.173260 3.824409 2.351026 22 H 5.294388 6.273930 4.507365 5.254970 3.638922 16 17 18 19 20 16 C 0.000000 17 O 1.382021 0.000000 18 O 1.209200 2.184618 0.000000 19 C 2.459924 1.447600 3.520719 0.000000 20 H 2.854739 2.083441 3.931899 1.093788 0.000000 21 H 2.725201 2.114264 3.858873 1.096971 1.811922 22 H 3.277908 1.991918 4.168052 1.097983 1.804509 21 22 21 H 0.000000 22 H 1.808275 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2993746 0.6014976 0.4811414 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3852077818 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000373 -0.000202 0.000036 Rot= 1.000000 -0.000040 -0.000056 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216848219736 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.83D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=9.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.61D-07 Max=7.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.59D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.85D-08 NDo= 69 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 0.000010794 -0.000010730 0.000118337 2 6 -0.000014548 -0.000012293 0.000084074 3 6 -0.000056172 0.000006608 0.000021439 4 6 -0.000047201 0.000011255 -0.000007279 5 6 0.000014594 -0.000035933 0.000083813 6 1 0.000002419 0.000000655 0.000015394 7 1 0.000000363 -0.000001097 0.000008675 8 1 -0.000008759 0.000002267 -0.000000396 9 8 -0.000127915 0.000068270 0.000288652 10 8 0.000271007 -0.000122036 -0.000209694 11 6 0.000276568 -0.000120282 -0.000220289 12 1 0.000023158 -0.000011786 -0.000038123 13 1 0.000038799 -0.000012948 -0.000011331 14 1 0.000010229 -0.000000349 -0.000015070 15 1 -0.000000064 -0.000001797 0.000002189 16 6 -0.000112447 0.000069519 -0.000057662 17 8 -0.000083809 0.000049771 0.000004119 18 8 -0.000245921 0.000164338 -0.000252502 19 6 0.000035499 -0.000032637 0.000137741 20 1 0.000010099 -0.000012887 0.000012915 21 1 -0.000000703 0.000002069 0.000018659 22 1 0.000004010 0.000000022 0.000016338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288652 RMS 0.000097000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 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 17 Maximum DWI gradient std dev = 0.017514409 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 152 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 26.74697 # OF POINTS ALONG THE PATH = 199 # 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 1.982908 1.143351 -0.939101 2 6 0 1.123598 2.064354 -0.491540 3 6 0 -0.082959 1.739848 0.285110 4 6 0 -1.025918 0.909017 -0.171623 5 6 0 1.778688 -0.309700 -0.718145 6 1 0 2.896129 1.393528 -1.485145 7 1 0 1.289820 3.133932 -0.669288 8 1 0 -0.149969 2.215086 1.273299 9 8 0 0.992631 -1.061123 -1.250996 10 8 0 2.657790 -0.735738 0.246982 11 6 0 2.577422 -2.133718 0.639288 12 1 0 3.462947 -2.252297 1.273910 13 1 0 1.651226 -2.292991 1.199585 14 1 0 2.617365 -2.777921 -0.244909 15 1 0 -0.970734 0.465765 -1.172590 16 6 0 -2.188853 0.525129 0.661837 17 8 0 -2.717555 -0.742367 0.507456 18 8 0 -2.733173 1.202220 1.502924 19 6 0 -2.155280 -1.666608 -0.454419 20 1 0 -2.449839 -1.363282 -1.463179 21 1 0 -1.065039 -1.738663 -0.356712 22 1 0 -2.637775 -2.612282 -0.174361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336776 0.000000 3 C 2.474330 1.471146 0.000000 4 C 3.113995 2.461213 1.337182 0.000000 5 C 1.483875 2.473181 2.944978 3.106408 0.000000 6 H 1.093035 2.139889 3.482629 4.164438 2.176683 7 H 2.124990 1.096915 2.176894 3.249702 3.478503 8 H 3.254611 2.181594 1.098571 2.135627 3.749681 9 O 2.436726 3.219088 3.370750 3.020106 1.210972 10 O 2.322335 3.277144 3.693466 4.055879 1.373244 11 C 3.685641 4.584341 4.712493 4.785381 2.409905 12 H 4.314900 5.217551 5.430322 5.677445 3.252490 13 H 4.061088 4.703695 4.484133 4.393195 2.761770 14 H 4.032470 5.073439 5.289887 5.183858 2.649423 15 H 3.039350 2.721313 2.129865 1.096108 2.892610 16 C 4.510963 3.830382 2.460133 1.481365 4.282834 17 O 5.267145 4.861083 3.626558 2.459645 4.680331 18 O 5.311156 4.426720 2.965763 2.409315 5.251280 19 C 5.025474 4.967142 4.055288 2.826531 4.169755 20 H 5.119289 5.046011 4.276454 2.976410 4.421036 21 H 4.234993 4.389903 3.671029 2.654430 3.203022 22 H 6.003359 6.009946 5.067469 3.872679 5.010262 6 7 8 9 10 6 H 0.000000 7 H 2.504967 0.000000 8 H 4.190786 2.586681 0.000000 9 O 3.115034 4.245609 4.290821 0.000000 10 O 2.755149 4.205383 4.200500 2.263309 0.000000 11 C 4.129922 5.578390 5.172304 2.689833 1.454205 12 H 4.607137 6.124538 5.745491 3.727802 2.000702 13 H 4.727365 5.751069 4.855151 2.820743 2.084624 14 H 4.360834 6.073918 5.907047 2.568923 2.100976 15 H 3.988868 3.533064 3.117075 2.488441 4.077375 16 C 5.587548 4.547408 2.717883 4.036950 5.025121 17 O 6.328187 5.698200 3.990682 4.118160 5.381657 18 O 6.376065 4.963315 2.784164 5.156396 5.864773 19 C 5.995295 5.912705 4.698280 3.303104 4.952184 20 H 6.014970 5.902564 5.057909 3.462214 5.422762 21 H 5.174440 5.420816 4.373376 2.343675 3.902533 22 H 6.956203 6.977818 5.620355 4.092076 5.634000 11 12 13 14 15 11 C 0.000000 12 H 1.095883 0.000000 13 H 1.094139 1.813701 0.000000 14 H 1.094713 1.816067 1.804201 0.000000 15 H 4.757061 5.747239 4.484710 4.925093 0.000000 16 C 5.457779 6.327050 4.793451 5.901868 2.202830 17 O 5.476315 6.408271 4.687187 5.759419 2.708047 18 O 6.330622 7.097749 5.615289 6.893816 3.287390 19 C 4.879842 5.907167 4.197329 4.904799 2.542820 20 H 5.503390 6.575945 4.977289 5.400180 2.370149 21 H 3.796790 4.839980 3.179219 3.827879 2.352456 22 H 5.299937 6.280596 4.514997 5.258223 3.640035 16 17 18 19 20 16 C 0.000000 17 O 1.381993 0.000000 18 O 1.209200 2.184632 0.000000 19 C 2.459850 1.447611 3.520700 0.000000 20 H 2.854804 2.083414 3.931902 1.093787 0.000000 21 H 2.724913 2.114285 3.858719 1.096979 1.811864 22 H 3.277820 1.991940 4.168071 1.097968 1.804542 21 22 21 H 0.000000 22 H 1.808303 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3018981 0.6004105 0.4798909 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3179089942 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000368 -0.000201 0.000035 Rot= 1.000000 -0.000040 -0.000057 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216886635258 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.84D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=9.82D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.61D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.63D-07 Max=7.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.59D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.86D-08 NDo= 69 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 0.000010877 -0.000010727 0.000117794 2 6 -0.000014770 -0.000012652 0.000083414 3 6 -0.000055953 0.000006047 0.000021109 4 6 -0.000046659 0.000009876 -0.000006943 5 6 0.000015943 -0.000035844 0.000083791 6 1 0.000002373 0.000000684 0.000015315 7 1 0.000000292 -0.000001118 0.000008584 8 1 -0.000008742 0.000002255 -0.000000487 9 8 -0.000122181 0.000065809 0.000288000 10 8 0.000268147 -0.000119238 -0.000208951 11 6 0.000274846 -0.000117916 -0.000219584 12 1 0.000022741 -0.000011429 -0.000038217 13 1 0.000038894 -0.000012742 -0.000011454 14 1 0.000010095 -0.000000143 -0.000014762 15 1 -0.000000025 -0.000001940 0.000002302 16 6 -0.000111445 0.000068586 -0.000057261 17 8 -0.000086113 0.000050342 0.000003476 18 8 -0.000241728 0.000162288 -0.000250124 19 6 0.000031245 -0.000031609 0.000136471 20 1 0.000009791 -0.000012620 0.000012880 21 1 -0.000001068 0.000001955 0.000018545 22 1 0.000003440 0.000000137 0.000016099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288000 RMS 0.000096103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 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 17 Maximum DWI gradient std dev = 0.017761683 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 153 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 26.92294 # OF POINTS ALONG THE PATH = 200 # 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 1.983275 1.143113 -0.934937 2 6 0 1.123099 2.063909 -0.488582 3 6 0 -0.084985 1.740045 0.285879 4 6 0 -1.027503 0.909343 -0.171935 5 6 0 1.779338 -0.310094 -0.715344 6 1 0 2.897597 1.393956 -1.478913 7 1 0 1.290004 3.133537 -0.665702 8 1 0 -0.153803 2.216192 1.273515 9 8 0 0.988708 -1.059896 -1.243775 10 8 0 2.665571 -0.739001 0.241982 11 6 0 2.587268 -2.137896 0.631433 12 1 0 3.476511 -2.258099 1.260524 13 1 0 1.664367 -2.298513 1.196759 14 1 0 2.621933 -2.779896 -0.254584 15 1 0 -0.970502 0.464749 -1.172243 16 6 0 -2.192594 0.527342 0.659455 17 8 0 -2.720001 -0.740973 0.507649 18 8 0 -2.739874 1.206898 1.496626 19 6 0 -2.154189 -1.667899 -0.449573 20 1 0 -2.446333 -1.368237 -1.460129 21 1 0 -1.064121 -1.738407 -0.348774 22 1 0 -2.636415 -2.613125 -0.167607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336788 0.000000 3 C 2.474756 1.471103 0.000000 4 C 3.114740 2.461377 1.337161 0.000000 5 C 1.483786 2.473451 2.946390 3.108163 0.000000 6 H 1.093077 2.139728 3.482824 4.165268 2.176540 7 H 2.124830 1.096965 2.176677 3.249875 3.478578 8 H 3.255128 2.181434 1.098579 2.135540 3.751628 9 O 2.436758 3.216603 3.366352 3.015269 1.211007 10 O 2.322287 3.281654 3.703128 4.065362 1.373260 11 C 3.685558 4.588397 4.722157 4.795585 2.409859 12 H 4.314863 5.222803 5.442365 5.689532 3.252564 13 H 4.060864 4.707873 4.494428 4.405659 2.761008 14 H 4.032464 5.075797 5.296166 5.189962 2.649941 15 H 3.039949 2.721740 2.129939 1.096143 2.893226 16 C 4.512110 3.830515 2.460127 1.481408 4.285745 17 O 5.267982 4.860994 3.626009 2.459660 4.682459 18 O 5.312693 4.426972 2.966242 2.409326 5.255222 19 C 5.025532 4.966742 4.054205 2.826425 4.169760 20 H 5.118997 5.046224 4.276205 2.976557 4.419351 21 H 4.234780 4.388745 3.668940 2.653902 3.203078 22 H 6.003303 6.009295 5.066116 3.872518 5.010273 6 7 8 9 10 6 H 0.000000 7 H 2.504359 0.000000 8 H 4.190820 2.585858 0.000000 9 O 3.117777 4.243799 4.286587 0.000000 10 O 2.750422 4.208637 4.212612 2.263254 0.000000 11 C 4.125995 5.581528 5.184961 2.689588 1.454204 12 H 4.601864 6.128695 5.761825 3.727783 2.000677 13 H 4.723812 5.754657 4.867668 2.819023 2.084727 14 H 4.358441 6.075504 5.916138 2.569888 2.100889 15 H 3.989945 3.533964 3.117095 2.483578 4.082900 16 C 5.588710 4.547173 2.717711 4.032652 5.037825 17 O 6.329436 5.698133 3.989580 4.113845 5.392122 18 O 6.377296 4.962612 2.784999 5.152715 5.880434 19 C 5.996252 5.912949 4.696460 3.298215 4.956934 20 H 6.015618 5.904007 5.057335 3.455632 5.424453 21 H 5.175338 5.420165 4.370281 2.339981 3.906202 22 H 6.957119 6.977750 5.618051 4.088052 5.638365 11 12 13 14 15 11 C 0.000000 12 H 1.095882 0.000000 13 H 1.094138 1.813716 0.000000 14 H 1.094711 1.816075 1.804178 0.000000 15 H 4.762849 5.753971 4.493364 4.927008 0.000000 16 C 5.472783 6.344975 4.811475 5.912103 2.202850 17 O 5.489428 6.423804 4.703561 5.768402 2.708607 18 O 6.349382 7.120772 5.636947 6.907260 3.286994 19 C 4.885784 5.914182 4.205883 4.907739 2.543925 20 H 5.504920 6.578289 4.982200 5.397540 2.370821 21 H 3.801716 4.845334 3.185442 3.831523 2.353882 22 H 5.305768 6.287564 4.522963 5.261711 3.641136 16 17 18 19 20 16 C 0.000000 17 O 1.381964 0.000000 18 O 1.209201 2.184645 0.000000 19 C 2.459777 1.447622 3.520679 0.000000 20 H 2.854862 2.083388 3.931906 1.093786 0.000000 21 H 2.724627 2.114302 3.858559 1.096987 1.811807 22 H 3.277734 1.991962 4.168088 1.097953 1.804575 21 22 21 H 0.000000 22 H 1.808331 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3044573 0.5993054 0.4786371 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2495259435 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000364 -0.000199 0.000033 Rot= 1.000000 -0.000040 -0.000057 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216924711250 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.85D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=9.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=7.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.60D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.86D-08 NDo= 69 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 0.000010938 -0.000010749 0.000117217 2 6 -0.000014965 -0.000013000 0.000082755 3 6 -0.000055692 0.000005499 0.000020807 4 6 -0.000046129 0.000008604 -0.000006621 5 6 0.000017187 -0.000035783 0.000083749 6 1 0.000002328 0.000000707 0.000015232 7 1 0.000000226 -0.000001139 0.000008495 8 1 -0.000008716 0.000002236 -0.000000568 9 8 -0.000116681 0.000063389 0.000287369 10 8 0.000265218 -0.000116482 -0.000208207 11 6 0.000273025 -0.000115566 -0.000218838 12 1 0.000022315 -0.000011074 -0.000038292 13 1 0.000038971 -0.000012535 -0.000011580 14 1 0.000009961 0.000000054 -0.000014454 15 1 0.000000006 -0.000002065 0.000002407 16 6 -0.000110436 0.000067676 -0.000056854 17 8 -0.000088190 0.000050846 0.000002829 18 8 -0.000237618 0.000160237 -0.000247766 19 6 0.000027259 -0.000030599 0.000135188 20 1 0.000009494 -0.000012362 0.000012844 21 1 -0.000001412 0.000001856 0.000018420 22 1 0.000002912 0.000000249 0.000015866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287369 RMS 0.000095216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 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 17 Maximum DWI gradient std dev = 0.018014660 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 154 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 27.09892 # OF POINTS ALONG THE PATH = 201 # 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 1.983646 1.142870 -0.930758 2 6 0 1.122588 2.063450 -0.485622 3 6 0 -0.087019 1.740224 0.286644 4 6 0 -1.029084 0.909629 -0.172238 5 6 0 1.780030 -0.310494 -0.712522 6 1 0 2.899062 1.394395 -1.472663 7 1 0 1.290161 3.133128 -0.662121 8 1 0 -0.157660 2.217304 1.273710 9 8 0 0.984896 -1.058716 -1.236497 10 8 0 2.673345 -0.742219 0.236949 11 6 0 2.597135 -2.142024 0.623533 12 1 0 3.490102 -2.263826 1.247015 13 1 0 1.677594 -2.304009 1.193919 14 1 0 2.626468 -2.781818 -0.264268 15 1 0 -0.970251 0.463664 -1.171867 16 6 0 -2.196334 0.529542 0.657074 17 8 0 -2.722522 -0.739553 0.507827 18 8 0 -2.746524 1.211560 1.490329 19 6 0 -2.153227 -1.669164 -0.444730 20 1 0 -2.442909 -1.373135 -1.457062 21 1 0 -1.063349 -1.738188 -0.340821 22 1 0 -2.635257 -2.613909 -0.160879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336800 0.000000 3 C 2.475187 1.471061 0.000000 4 C 3.115493 2.461545 1.337141 0.000000 5 C 1.483696 2.473726 2.947821 3.109940 0.000000 6 H 1.093120 2.139566 3.483021 4.166105 2.176395 7 H 2.124668 1.097016 2.176456 3.250051 3.478655 8 H 3.255653 2.181273 1.098587 2.135452 3.753601 9 O 2.436792 3.214139 3.361997 3.010506 1.211042 10 O 2.322237 3.286143 3.712762 4.074802 1.373278 11 C 3.685473 4.592442 4.731810 4.805757 2.409814 12 H 4.314821 5.228046 5.454404 5.701590 3.252635 13 H 4.060652 4.712068 4.504756 4.418140 2.760274 14 H 4.032444 5.078117 5.302394 5.195990 2.650440 15 H 3.040552 2.722171 2.130013 1.096177 2.893849 16 C 4.513271 3.830649 2.460118 1.481451 4.288697 17 O 5.268877 4.860930 3.625478 2.459679 4.684690 18 O 5.314216 4.427203 2.966700 2.409334 5.259172 19 C 5.025682 4.966391 4.053153 2.826327 4.169917 20 H 5.118756 5.046442 4.275948 2.976691 4.417777 21 H 4.234702 4.387680 3.666917 2.653400 3.203323 22 H 6.003363 6.008705 5.064807 3.872369 5.010468 6 7 8 9 10 6 H 0.000000 7 H 2.503743 0.000000 8 H 4.190858 2.585026 0.000000 9 O 3.120506 4.242010 4.282392 0.000000 10 O 2.745695 4.211869 4.224717 2.263199 0.000000 11 C 4.122069 5.584649 5.197631 2.689346 1.454203 12 H 4.596581 6.132834 5.778184 3.727757 2.000653 13 H 4.720258 5.758250 4.880246 2.817358 2.084825 14 H 4.356063 6.077054 5.925198 2.570811 2.100805 15 H 3.991029 3.534874 3.117114 2.478794 4.088362 16 C 5.589885 4.546931 2.717531 4.028449 5.050510 17 O 6.330741 5.698075 3.988496 4.109682 5.402663 18 O 6.378510 4.961884 2.785796 5.149100 5.896031 19 C 5.997305 5.913221 4.694673 3.293533 4.961825 20 H 6.016321 5.905434 5.056751 3.449254 5.426212 21 H 5.176374 5.419591 4.367253 2.336499 3.910071 22 H 6.958158 6.977721 5.615795 4.084249 5.642937 11 12 13 14 15 11 C 0.000000 12 H 1.095881 0.000000 13 H 1.094137 1.813730 0.000000 14 H 1.094709 1.816082 1.804154 0.000000 15 H 4.768576 5.760637 4.502004 4.928822 0.000000 16 C 5.487781 6.362899 4.829548 5.922280 2.202872 17 O 5.502642 6.439449 4.720092 5.777429 2.709162 18 O 6.368088 7.143739 5.658613 6.920601 3.286607 19 C 4.891904 5.921383 4.214664 4.910810 2.545018 20 H 5.506551 6.580727 4.987261 5.394973 2.371474 21 H 3.806863 4.850921 3.191920 3.835333 2.355304 22 H 5.311865 6.294818 4.531247 5.265419 3.642225 16 17 18 19 20 16 C 0.000000 17 O 1.381936 0.000000 18 O 1.209203 2.184657 0.000000 19 C 2.459703 1.447633 3.520657 0.000000 20 H 2.854916 2.083363 3.931914 1.093784 0.000000 21 H 2.724343 2.114316 3.858393 1.096994 1.811751 22 H 3.277649 1.991983 4.168103 1.097938 1.804608 21 22 21 H 0.000000 22 H 1.808358 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3070516 0.5981835 0.4773808 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1801539075 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000360 -0.000197 0.000032 Rot= 1.000000 -0.000040 -0.000057 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216962449836 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.86D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=9.84D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.67D-07 Max=7.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.60D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.87D-08 NDo= 69 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 0.000010975 -0.000010790 0.000116605 2 6 -0.000015128 -0.000013339 0.000082099 3 6 -0.000055392 0.000004962 0.000020535 4 6 -0.000045617 0.000007440 -0.000006312 5 6 0.000018329 -0.000035746 0.000083683 6 1 0.000002280 0.000000725 0.000015141 7 1 0.000000164 -0.000001159 0.000008406 8 1 -0.000008680 0.000002211 -0.000000640 9 8 -0.000111410 0.000061016 0.000286758 10 8 0.000262220 -0.000113770 -0.000207461 11 6 0.000271102 -0.000113235 -0.000218048 12 1 0.000021879 -0.000010720 -0.000038350 13 1 0.000039027 -0.000012326 -0.000011709 14 1 0.000009828 0.000000243 -0.000014145 15 1 0.000000031 -0.000002175 0.000002502 16 6 -0.000109411 0.000066784 -0.000056453 17 8 -0.000090044 0.000051280 0.000002187 18 8 -0.000233592 0.000158188 -0.000245422 19 6 0.000023540 -0.000029602 0.000133890 20 1 0.000009209 -0.000012115 0.000012808 21 1 -0.000001734 0.000001770 0.000018288 22 1 0.000002424 0.000000358 0.000015638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286758 RMS 0.000094336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 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 17 Maximum DWI gradient std dev = 0.018271719 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 155 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 27.27489 # OF POINTS ALONG THE PATH = 202 # 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 1.984021 1.142622 -0.926564 2 6 0 1.122066 2.062975 -0.482659 3 6 0 -0.089060 1.740384 0.287407 4 6 0 -1.030659 0.909878 -0.172531 5 6 0 1.780762 -0.310901 -0.709679 6 1 0 2.900522 1.394845 -1.466396 7 1 0 1.290294 3.132704 -0.658544 8 1 0 -0.161536 2.218418 1.273887 9 8 0 0.981194 -1.057583 -1.229162 10 8 0 2.681107 -0.745394 0.231885 11 6 0 2.607019 -2.146102 0.615590 12 1 0 3.503711 -2.269478 1.233387 13 1 0 1.690902 -2.309479 1.191063 14 1 0 2.630969 -2.783688 -0.273958 15 1 0 -0.969984 0.462518 -1.171463 16 6 0 -2.200074 0.531729 0.654691 17 8 0 -2.725114 -0.738106 0.507989 18 8 0 -2.753123 1.216203 1.484033 19 6 0 -2.152387 -1.670403 -0.439890 20 1 0 -2.439562 -1.377978 -1.453981 21 1 0 -1.062716 -1.738001 -0.332855 22 1 0 -2.634289 -2.614636 -0.154179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336812 0.000000 3 C 2.475623 1.471017 0.000000 4 C 3.116253 2.461714 1.337121 0.000000 5 C 1.483605 2.474006 2.949269 3.111739 0.000000 6 H 1.093165 2.139402 3.483220 4.166949 2.176247 7 H 2.124504 1.097067 2.176233 3.250228 3.478734 8 H 3.256185 2.181112 1.098596 2.135364 3.755598 9 O 2.436828 3.211696 3.357685 3.005815 1.211076 10 O 2.322183 3.290610 3.722365 4.084199 1.373298 11 C 3.685386 4.596473 4.741448 4.815896 2.409772 12 H 4.314774 5.233278 5.466432 5.713617 3.252704 13 H 4.060451 4.716277 4.515114 4.430637 2.759567 14 H 4.032411 5.080402 5.308570 5.201945 2.650920 15 H 3.041161 2.722606 2.130087 1.096210 2.894482 16 C 4.514444 3.830782 2.460107 1.481494 4.291688 17 O 5.269823 4.860888 3.624963 2.459703 4.687019 18 O 5.315725 4.427414 2.967139 2.409341 5.263130 19 C 5.025916 4.966083 4.052129 2.826235 4.170215 20 H 5.118562 5.046664 4.275684 2.976811 4.416307 21 H 4.234747 4.386699 3.664955 2.652921 3.203744 22 H 6.003528 6.008173 5.063536 3.872230 5.010833 6 7 8 9 10 6 H 0.000000 7 H 2.503121 0.000000 8 H 4.190898 2.584185 0.000000 9 O 3.123220 4.240242 4.278232 0.000000 10 O 2.740971 4.215076 4.236811 2.263145 0.000000 11 C 4.118145 5.587752 5.210307 2.689106 1.454202 12 H 4.591289 6.136953 5.794557 3.727725 2.000630 13 H 4.716703 5.761847 4.892877 2.815745 2.084920 14 H 4.353700 6.078569 5.934221 2.571694 2.100722 15 H 3.992121 3.535793 3.117131 2.474092 4.093764 16 C 5.591069 4.546682 2.717344 4.024336 5.063174 17 O 6.332098 5.698023 3.987427 4.105664 5.413272 18 O 6.379706 4.961132 2.786561 5.145547 5.911564 19 C 5.998445 5.913518 4.692915 3.289046 4.966849 20 H 6.017075 5.906843 5.056158 3.443075 5.428034 21 H 5.177537 5.419085 4.364286 2.333217 3.914129 22 H 6.959309 6.977725 5.613581 4.080651 5.647703 11 12 13 14 15 11 C 0.000000 12 H 1.095879 0.000000 13 H 1.094135 1.813744 0.000000 14 H 1.094707 1.816089 1.804131 0.000000 15 H 4.774244 5.767240 4.510633 4.930541 0.000000 16 C 5.502768 6.380816 4.847665 5.932399 2.202896 17 O 5.515948 6.455197 4.736772 5.786491 2.709712 18 O 6.386738 7.166643 5.680284 6.933838 3.286227 19 C 4.898191 5.928760 4.223659 4.914003 2.546101 20 H 5.508277 6.583252 4.992463 5.392472 2.372109 21 H 3.812224 4.856731 3.198644 3.839302 2.356723 22 H 5.318212 6.302342 4.539832 5.269333 3.643303 16 17 18 19 20 16 C 0.000000 17 O 1.381909 0.000000 18 O 1.209205 2.184668 0.000000 19 C 2.459628 1.447643 3.520634 0.000000 20 H 2.854966 2.083339 3.931924 1.093783 0.000000 21 H 2.724060 2.114326 3.858222 1.097000 1.811697 22 H 3.277564 1.992004 4.168116 1.097924 1.804640 21 22 21 H 0.000000 22 H 1.808385 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096806 0.5970463 0.4761228 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1098893592 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000356 -0.000195 0.000031 Rot= 1.000000 -0.000040 -0.000057 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.216999852462 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.87D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=9.85D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.69D-07 Max=7.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.61D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.60D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.88D-08 NDo= 69 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 0.000010993 -0.000010858 0.000115960 2 6 -0.000015267 -0.000013664 0.000081439 3 6 -0.000055052 0.000004437 0.000020289 4 6 -0.000045118 0.000006384 -0.000006017 5 6 0.000019371 -0.000035731 0.000083594 6 1 0.000002233 0.000000739 0.000015045 7 1 0.000000107 -0.000001180 0.000008317 8 1 -0.000008636 0.000002181 -0.000000702 9 8 -0.000106357 0.000058691 0.000286165 10 8 0.000259149 -0.000111105 -0.000206714 11 6 0.000269071 -0.000110921 -0.000217216 12 1 0.000021433 -0.000010370 -0.000038389 13 1 0.000039065 -0.000012116 -0.000011840 14 1 0.000009693 0.000000424 -0.000013837 15 1 0.000000049 -0.000002268 0.000002586 16 6 -0.000108378 0.000065911 -0.000056044 17 8 -0.000091671 0.000051647 0.000001549 18 8 -0.000229650 0.000156134 -0.000243102 19 6 0.000020087 -0.000028624 0.000132584 20 1 0.000008936 -0.000011874 0.000012771 21 1 -0.000002035 0.000001699 0.000018148 22 1 0.000001977 0.000000464 0.000015413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286165 RMS 0.000093463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 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 17 Maximum DWI gradient std dev = 0.018534945 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 156 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 27.45087 # OF POINTS ALONG THE PATH = 203 # 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 1.984400 1.142368 -0.922358 2 6 0 1.121535 2.062484 -0.479693 3 6 0 -0.091106 1.740527 0.288167 4 6 0 -1.032230 0.910092 -0.172816 5 6 0 1.781532 -0.311316 -0.706816 6 1 0 2.901976 1.395302 -1.460116 7 1 0 1.290403 3.132265 -0.654972 8 1 0 -0.165427 2.219532 1.274049 9 8 0 0.977595 -1.056498 -1.221769 10 8 0 2.688857 -0.748525 0.226788 11 6 0 2.616917 -2.150131 0.607604 12 1 0 3.517334 -2.275055 1.219643 13 1 0 1.704287 -2.314922 1.188190 14 1 0 2.635433 -2.785506 -0.283652 15 1 0 -0.969705 0.461317 -1.171033 16 6 0 -2.203811 0.533904 0.652308 17 8 0 -2.727772 -0.736636 0.508135 18 8 0 -2.759673 1.220829 1.477738 19 6 0 -2.151661 -1.671617 -0.435054 20 1 0 -2.436290 -1.382769 -1.450884 21 1 0 -1.062212 -1.737839 -0.324878 22 1 0 -2.633498 -2.615309 -0.147504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336825 0.000000 3 C 2.476063 1.470974 0.000000 4 C 3.117020 2.461886 1.337102 0.000000 5 C 1.483512 2.474289 2.950733 3.113559 0.000000 6 H 1.093209 2.139236 3.483420 4.167799 2.176098 7 H 2.124340 1.097119 2.176008 3.250407 3.478813 8 H 3.256722 2.180950 1.098605 2.135274 3.757614 9 O 2.436865 3.209275 3.353413 3.001196 1.211110 10 O 2.322126 3.295055 3.731936 4.093553 1.373320 11 C 3.685296 4.600491 4.751069 4.826002 2.409733 12 H 4.314722 5.238496 5.478448 5.725612 3.252772 13 H 4.060262 4.720500 4.525500 4.443150 2.758887 14 H 4.032366 5.082650 5.314694 5.207829 2.651383 15 H 3.041776 2.723044 2.130159 1.096242 2.895127 16 C 4.515630 3.830915 2.460094 1.481537 4.294715 17 O 5.270818 4.860868 3.624463 2.459730 4.689438 18 O 5.317221 4.427606 2.967560 2.409346 5.267095 19 C 5.026228 4.965814 4.051131 2.826149 4.170645 20 H 5.118413 5.046890 4.275414 2.976921 4.414937 21 H 4.234905 4.385793 3.663046 2.652464 3.204329 22 H 6.003791 6.007692 5.062299 3.872099 5.011357 6 7 8 9 10 6 H 0.000000 7 H 2.502492 0.000000 8 H 4.190939 2.583339 0.000000 9 O 3.125920 4.238495 4.274106 0.000000 10 O 2.736249 4.218258 4.248888 2.263091 0.000000 11 C 4.114222 5.590836 5.222982 2.688869 1.454200 12 H 4.585988 6.141051 5.810938 3.727687 2.000607 13 H 4.713146 5.765448 4.905556 2.814182 2.085012 14 H 4.351352 6.080049 5.943202 2.572540 2.100641 15 H 3.993221 3.536717 3.117148 2.469476 4.099108 16 C 5.592263 4.546426 2.717152 4.020310 5.075815 17 O 6.333501 5.697977 3.986373 4.101783 5.423944 18 O 6.380885 4.960358 2.787295 5.142055 5.927032 19 C 5.999666 5.913835 4.691183 3.284742 4.971996 20 H 6.017877 5.908235 5.055556 3.437085 5.429915 21 H 5.178815 5.418641 4.361374 2.330118 3.918367 22 H 6.960562 6.977759 5.611406 4.077245 5.652649 11 12 13 14 15 11 C 0.000000 12 H 1.095878 0.000000 13 H 1.094134 1.813758 0.000000 14 H 1.094706 1.816096 1.804107 0.000000 15 H 4.779860 5.773783 4.519255 4.932172 0.000000 16 C 5.517741 6.398720 4.865821 5.942457 2.202921 17 O 5.529336 6.471037 4.753589 5.795581 2.710258 18 O 6.405328 7.189480 5.701957 6.946970 3.285854 19 C 4.904635 5.936300 4.232859 4.917310 2.547173 20 H 5.510092 6.585858 4.997799 5.390035 2.372728 21 H 3.817787 4.862755 3.205607 3.843421 2.358140 22 H 5.324794 6.310118 4.548702 5.273437 3.644371 16 17 18 19 20 16 C 0.000000 17 O 1.381881 0.000000 18 O 1.209207 2.184678 0.000000 19 C 2.459553 1.447653 3.520610 0.000000 20 H 2.855013 2.083316 3.931937 1.093782 0.000000 21 H 2.723777 2.114334 3.858046 1.097006 1.811644 22 H 3.277480 1.992024 4.168127 1.097910 1.804673 21 22 21 H 0.000000 22 H 1.808412 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123440 0.5958951 0.4748640 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0388277956 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000353 -0.000194 0.000030 Rot= 1.000000 -0.000040 -0.000058 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217036919796 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.88D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=9.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=3.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=7.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.61D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.60D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.88D-08 NDo= 69 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 0.000010990 -0.000010944 0.000115280 2 6 -0.000015377 -0.000013978 0.000080781 3 6 -0.000054675 0.000003927 0.000020068 4 6 -0.000044634 0.000005428 -0.000005737 5 6 0.000020318 -0.000035740 0.000083483 6 1 0.000002184 0.000000748 0.000014942 7 1 0.000000054 -0.000001199 0.000008231 8 1 -0.000008582 0.000002146 -0.000000756 9 8 -0.000101513 0.000056418 0.000285579 10 8 0.000256003 -0.000108482 -0.000205962 11 6 0.000266930 -0.000108633 -0.000216343 12 1 0.000020976 -0.000010022 -0.000038411 13 1 0.000039085 -0.000011906 -0.000011973 14 1 0.000009559 0.000000597 -0.000013526 15 1 0.000000059 -0.000002344 0.000002660 16 6 -0.000107332 0.000065060 -0.000055637 17 8 -0.000093076 0.000051947 0.000000921 18 8 -0.000225791 0.000154074 -0.000240800 19 6 0.000016895 -0.000027660 0.000131270 20 1 0.000008676 -0.000011643 0.000012734 21 1 -0.000002314 0.000001641 0.000018002 22 1 0.000001567 0.000000567 0.000015193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285579 RMS 0.000092594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 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 17 Maximum DWI gradient std dev = 0.018803612 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 157 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 27.62685 # OF POINTS ALONG THE PATH = 204 # 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 1.984781 1.142107 -0.918139 2 6 0 1.120994 2.061979 -0.476725 3 6 0 -0.093157 1.740653 0.288926 4 6 0 -1.033796 0.910276 -0.173092 5 6 0 1.782337 -0.311738 -0.703933 6 1 0 2.903424 1.395766 -1.453823 7 1 0 1.290490 3.131812 -0.651404 8 1 0 -0.169328 2.220643 1.274198 9 8 0 0.974096 -1.055460 -1.214318 10 8 0 2.696592 -0.751613 0.221658 11 6 0 2.626824 -2.154111 0.599576 12 1 0 3.530964 -2.280554 1.205784 13 1 0 1.717744 -2.320337 1.185299 14 1 0 2.639858 -2.787273 -0.293348 15 1 0 -0.969415 0.460066 -1.170579 16 6 0 -2.207547 0.536069 0.649924 17 8 0 -2.730490 -0.735144 0.508265 18 8 0 -2.766175 1.225436 1.471444 19 6 0 -2.151041 -1.672805 -0.430221 20 1 0 -2.433088 -1.387510 -1.447772 21 1 0 -1.061830 -1.737699 -0.316894 22 1 0 -2.632871 -2.615929 -0.140855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336839 0.000000 3 C 2.476507 1.470929 0.000000 4 C 3.117795 2.462059 1.337082 0.000000 5 C 1.483419 2.474576 2.952211 3.115399 0.000000 6 H 1.093255 2.139069 3.483621 4.168654 2.175946 7 H 2.124174 1.097171 2.175780 3.250586 3.478895 8 H 3.257263 2.180788 1.098614 2.135185 3.759647 9 O 2.436905 3.206875 3.349181 2.996648 1.211144 10 O 2.322065 3.299477 3.741472 4.102864 1.373343 11 C 3.685204 4.604493 4.760670 4.836075 2.409695 12 H 4.314665 5.243699 5.490445 5.737571 3.252837 13 H 4.060083 4.724736 4.535911 4.455677 2.758231 14 H 4.032309 5.084862 5.320764 5.213642 2.651829 15 H 3.042397 2.723485 2.130232 1.096273 2.895787 16 C 4.516825 3.831047 2.460079 1.481579 4.297775 17 O 5.271857 4.860867 3.623977 2.459761 4.691940 18 O 5.318706 4.427782 2.967966 2.409349 5.271065 19 C 5.026611 4.965580 4.050155 2.826068 4.171197 20 H 5.118304 5.047118 4.275137 2.977020 4.413659 21 H 4.235164 4.384954 3.661186 2.652025 3.205066 22 H 6.004141 6.007257 5.061094 3.871977 5.012027 6 7 8 9 10 6 H 0.000000 7 H 2.501857 0.000000 8 H 4.190981 2.582487 0.000000 9 O 3.128606 4.236770 4.270009 0.000000 10 O 2.731529 4.221415 4.260944 2.263038 0.000000 11 C 4.110302 5.593900 5.235652 2.688635 1.454197 12 H 4.580681 6.145126 5.827316 3.727643 2.000585 13 H 4.709588 5.769051 4.918276 2.812666 2.085100 14 H 4.349021 6.081494 5.952138 2.573350 2.100562 15 H 3.994327 3.537646 3.117163 2.464948 4.104400 16 C 5.593465 4.546162 2.716954 4.016368 5.088429 17 O 6.334947 5.697934 3.985333 4.098030 5.434670 18 O 6.382049 4.959564 2.788002 5.138622 5.942433 19 C 6.000959 5.914169 4.689474 3.280611 4.977257 20 H 6.018723 5.909611 5.054947 3.431277 5.431848 21 H 5.180198 5.418251 4.358509 2.327191 3.922772 22 H 6.961907 6.977818 5.609264 4.074015 5.657762 11 12 13 14 15 11 C 0.000000 12 H 1.095876 0.000000 13 H 1.094134 1.813772 0.000000 14 H 1.094705 1.816103 1.804084 0.000000 15 H 4.785427 5.780270 4.527873 4.933721 0.000000 16 C 5.532697 6.416607 4.884013 5.952453 2.202948 17 O 5.542799 6.486959 4.770535 5.804693 2.710799 18 O 6.423856 7.212247 5.723628 6.959995 3.285487 19 C 4.911225 5.943993 4.242252 4.920721 2.548237 20 H 5.511989 6.588536 5.003262 5.387654 2.373333 21 H 3.823544 4.868983 3.212800 3.847682 2.359554 22 H 5.331595 6.318131 4.557841 5.277716 3.645431 16 17 18 19 20 16 C 0.000000 17 O 1.381853 0.000000 18 O 1.209210 2.184688 0.000000 19 C 2.459477 1.447662 3.520585 0.000000 20 H 2.855058 2.083294 3.931953 1.093780 0.000000 21 H 2.723495 2.114339 3.857864 1.097012 1.811592 22 H 3.277396 1.992045 4.168137 1.097896 1.804705 21 22 21 H 0.000000 22 H 1.808438 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3150414 0.5947310 0.4736049 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9670626982 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000349 -0.000192 0.000029 Rot= 1.000000 -0.000040 -0.000058 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217073651783 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.88D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=9.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=7.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.62D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.61D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.89D-08 NDo= 69 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 0.000010966 -0.000011044 0.000114572 2 6 -0.000015461 -0.000014281 0.000080120 3 6 -0.000054261 0.000003429 0.000019872 4 6 -0.000044161 0.000004572 -0.000005473 5 6 0.000021175 -0.000035772 0.000083349 6 1 0.000002136 0.000000752 0.000014834 7 1 0.000000005 -0.000001219 0.000008142 8 1 -0.000008519 0.000002104 -0.000000798 9 8 -0.000096862 0.000054201 0.000284992 10 8 0.000252774 -0.000105906 -0.000205204 11 6 0.000264680 -0.000106365 -0.000215425 12 1 0.000020508 -0.000009679 -0.000038417 13 1 0.000039086 -0.000011693 -0.000012108 14 1 0.000009421 0.000000762 -0.000013215 15 1 0.000000065 -0.000002406 0.000002725 16 6 -0.000106277 0.000064225 -0.000055227 17 8 -0.000094268 0.000052179 0.000000306 18 8 -0.000222012 0.000152009 -0.000238522 19 6 0.000013957 -0.000026710 0.000129955 20 1 0.000008429 -0.000011419 0.000012696 21 1 -0.000002573 0.000001594 0.000017850 22 1 0.000001193 0.000000666 0.000014978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284992 RMS 0.000091728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 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 17 Maximum DWI gradient std dev = 0.019080189 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 158 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 27.80282 # OF POINTS ALONG THE PATH = 205 # 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 1.985164 1.141838 -0.913909 2 6 0 1.120445 2.061458 -0.473754 3 6 0 -0.095210 1.740761 0.289684 4 6 0 -1.035359 0.910431 -0.173361 5 6 0 1.783174 -0.312168 -0.701029 6 1 0 2.904864 1.396234 -1.447519 7 1 0 1.290556 3.131344 -0.647840 8 1 0 -0.173238 2.221747 1.274336 9 8 0 0.970693 -1.054469 -1.206808 10 8 0 2.704310 -0.754659 0.216495 11 6 0 2.636736 -2.158041 0.591508 12 1 0 3.544595 -2.285976 1.191813 13 1 0 1.731269 -2.325724 1.182387 14 1 0 2.644242 -2.788992 -0.303043 15 1 0 -0.969119 0.458774 -1.170104 16 6 0 -2.211279 0.538222 0.647539 17 8 0 -2.733265 -0.733630 0.508379 18 8 0 -2.772632 1.230025 1.465149 19 6 0 -2.150522 -1.673968 -0.425392 20 1 0 -2.429952 -1.392203 -1.444646 21 1 0 -1.061563 -1.737576 -0.308903 22 1 0 -2.632397 -2.616500 -0.134230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336852 0.000000 3 C 2.476954 1.470885 0.000000 4 C 3.118576 2.462233 1.337064 0.000000 5 C 1.483325 2.474867 2.953702 3.117261 0.000000 6 H 1.093301 2.138900 3.483823 4.169514 2.175793 7 H 2.124007 1.097224 2.175551 3.250764 3.478977 8 H 3.257808 2.180625 1.098624 2.135095 3.761694 9 O 2.436946 3.204496 3.344988 2.992171 1.211177 10 O 2.322001 3.303874 3.750972 4.112133 1.373368 11 C 3.685109 4.608480 4.770250 4.846115 2.409661 12 H 4.314603 5.248885 5.502420 5.749495 3.252902 13 H 4.059915 4.728982 4.546344 4.468219 2.757599 14 H 4.032241 5.087039 5.326779 5.219388 2.652260 15 H 3.043025 2.723928 2.130303 1.096303 2.896464 16 C 4.518030 3.831179 2.460062 1.481621 4.300867 17 O 5.272936 4.860883 3.623502 2.459794 4.694520 18 O 5.320179 4.427942 2.968359 2.409350 5.275041 19 C 5.027057 4.965377 4.049199 2.825991 4.171863 20 H 5.118232 5.047349 4.274855 2.977109 4.412468 21 H 4.235516 4.384175 3.659367 2.651603 3.205944 22 H 6.004571 6.006863 5.059916 3.871861 5.012831 6 7 8 9 10 6 H 0.000000 7 H 2.501217 0.000000 8 H 4.191024 2.581631 0.000000 9 O 3.131279 4.235066 4.265940 0.000000 10 O 2.726813 4.224547 4.272973 2.262986 0.000000 11 C 4.106385 5.596944 5.248309 2.688403 1.454194 12 H 4.575369 6.149177 5.843685 3.727595 2.000564 13 H 4.706028 5.772655 4.931033 2.811195 2.085186 14 H 4.346707 6.082904 5.961025 2.574126 2.100485 15 H 3.995440 3.538576 3.117177 2.460513 4.109642 16 C 5.594674 4.545892 2.716752 4.012506 5.101014 17 O 6.336431 5.697895 3.984304 4.094399 5.445443 18 O 6.383198 4.958753 2.788686 5.135245 5.957767 19 C 6.002317 5.914518 4.687784 3.276640 4.982623 20 H 6.019606 5.910970 5.054331 3.425641 5.433829 21 H 5.181675 5.417907 4.355686 2.324420 3.927335 22 H 6.963335 6.977899 5.607152 4.070948 5.663029 11 12 13 14 15 11 C 0.000000 12 H 1.095875 0.000000 13 H 1.094133 1.813786 0.000000 14 H 1.094704 1.816110 1.804062 0.000000 15 H 4.790949 5.786702 4.536490 4.935196 0.000000 16 C 5.547632 6.434470 4.902237 5.962385 2.202975 17 O 5.556326 6.502951 4.787599 5.813819 2.711336 18 O 6.442321 7.234938 5.745296 6.972913 3.285125 19 C 4.917951 5.951828 4.251827 4.924226 2.549293 20 H 5.513960 6.591279 5.008845 5.385324 2.373926 21 H 3.829484 4.875405 3.220213 3.852077 2.360967 22 H 5.338599 6.326362 4.567232 5.282155 3.646483 16 17 18 19 20 16 C 0.000000 17 O 1.381826 0.000000 18 O 1.209212 2.184697 0.000000 19 C 2.459401 1.447672 3.520560 0.000000 20 H 2.855100 2.083272 3.931973 1.093778 0.000000 21 H 2.723212 2.114342 3.857677 1.097017 1.811542 22 H 3.277312 1.992064 4.168145 1.097883 1.804737 21 22 21 H 0.000000 22 H 1.808463 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3177724 0.5935555 0.4723465 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8946841711 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000346 -0.000190 0.000028 Rot= 1.000000 -0.000040 -0.000058 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217110047657 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.75D-07 Max=7.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.62D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.61D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.89D-08 NDo= 69 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 0.000010927 -0.000011164 0.000113830 2 6 -0.000015520 -0.000014569 0.000079460 3 6 -0.000053819 0.000002946 0.000019694 4 6 -0.000043697 0.000003802 -0.000005218 5 6 0.000021945 -0.000035817 0.000083185 6 1 0.000002087 0.000000753 0.000014719 7 1 -0.000000039 -0.000001238 0.000008057 8 1 -0.000008449 0.000002061 -0.000000833 9 8 -0.000092392 0.000052037 0.000284393 10 8 0.000249467 -0.000103376 -0.000204433 11 6 0.000262316 -0.000104122 -0.000214466 12 1 0.000020030 -0.000009339 -0.000038407 13 1 0.000039067 -0.000011479 -0.000012245 14 1 0.000009282 0.000000921 -0.000012903 15 1 0.000000064 -0.000002455 0.000002780 16 6 -0.000105211 0.000063409 -0.000054817 17 8 -0.000095249 0.000052350 -0.000000293 18 8 -0.000218311 0.000149936 -0.000236265 19 6 0.000011267 -0.000025777 0.000128642 20 1 0.000008196 -0.000011200 0.000012658 21 1 -0.000002812 0.000001557 0.000017694 22 1 0.000000852 0.000000763 0.000014766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284393 RMS 0.000090862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 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 17 Maximum DWI gradient std dev = 0.019361949 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 159 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 27.97880 # OF POINTS ALONG THE PATH = 206 # 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 1.985548 1.141562 -0.909668 2 6 0 1.119889 2.060923 -0.470779 3 6 0 -0.097265 1.740852 0.290444 4 6 0 -1.036919 0.910560 -0.173622 5 6 0 1.784042 -0.312607 -0.698105 6 1 0 2.906296 1.396705 -1.441207 7 1 0 1.290603 3.130862 -0.644280 8 1 0 -0.177152 2.222843 1.274466 9 8 0 0.967382 -1.053525 -1.199237 10 8 0 2.712008 -0.757663 0.211299 11 6 0 2.646650 -2.161922 0.583399 12 1 0 3.558221 -2.291321 1.177731 13 1 0 1.744858 -2.331081 1.179454 14 1 0 2.648580 -2.790662 -0.312735 15 1 0 -0.968818 0.457445 -1.169609 16 6 0 -2.215008 0.540365 0.645152 17 8 0 -2.736090 -0.732097 0.508478 18 8 0 -2.779043 1.234595 1.458853 19 6 0 -2.150094 -1.675105 -0.420566 20 1 0 -2.426878 -1.396851 -1.441503 21 1 0 -1.061402 -1.737464 -0.300906 22 1 0 -2.632064 -2.617024 -0.127627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336867 0.000000 3 C 2.477403 1.470840 0.000000 4 C 3.119364 2.462409 1.337045 0.000000 5 C 1.483230 2.475161 2.955206 3.119142 0.000000 6 H 1.093348 2.138730 3.484026 4.170379 2.175638 7 H 2.123839 1.097277 2.175320 3.250941 3.479060 8 H 3.258355 2.180462 1.098634 2.135005 3.763752 9 O 2.436990 3.202139 3.340833 2.987765 1.211209 10 O 2.321932 3.308248 3.760433 4.121358 1.373394 11 C 3.685012 4.612451 4.779805 4.856121 2.409628 12 H 4.314536 5.254053 5.514370 5.761381 3.252965 13 H 4.059755 4.733239 4.556796 4.480774 2.756991 14 H 4.032162 5.089180 5.332739 5.225065 2.652676 15 H 3.043660 2.724372 2.130374 1.096331 2.897161 16 C 4.519244 3.831310 2.460044 1.481664 4.303987 17 O 5.274050 4.860914 3.623039 2.459831 4.697171 18 O 5.321642 4.428089 2.968739 2.409351 5.279020 19 C 5.027561 4.965201 4.048259 2.825917 4.172632 20 H 5.118193 5.047580 4.274566 2.977189 4.411358 21 H 4.235952 4.383450 3.657586 2.651195 3.206952 22 H 6.005073 6.006504 5.058761 3.871750 5.013759 6 7 8 9 10 6 H 0.000000 7 H 2.500572 0.000000 8 H 4.191066 2.580773 0.000000 9 O 3.133938 4.233384 4.261895 0.000000 10 O 2.722100 4.227652 4.284972 2.262934 0.000000 11 C 4.102471 5.599966 5.260950 2.688173 1.454191 12 H 4.570052 6.153201 5.860038 3.727542 2.000543 13 H 4.702466 5.776259 4.943821 2.809767 2.085268 14 H 4.344411 6.084281 5.969858 2.574871 2.100409 15 H 3.996560 3.539508 3.117189 2.456171 4.114836 16 C 5.595888 4.545615 2.716546 4.008723 5.113569 17 O 6.337949 5.697856 3.983287 4.090881 5.456257 18 O 6.384334 4.957925 2.789350 5.131924 5.973034 19 C 6.003733 5.914877 4.686111 3.272819 4.988085 20 H 6.020524 5.912311 5.053706 3.420170 5.435850 21 H 5.183236 5.417604 4.352899 2.321795 3.932046 22 H 6.964836 6.977997 5.605066 4.068032 5.668439 11 12 13 14 15 11 C 0.000000 12 H 1.095873 0.000000 13 H 1.094132 1.813799 0.000000 14 H 1.094703 1.816116 1.804039 0.000000 15 H 4.796429 5.793083 4.545108 4.936598 0.000000 16 C 5.562543 6.452306 4.920489 5.972250 2.203003 17 O 5.569910 6.519005 4.804774 5.822951 2.711870 18 O 6.460719 7.257550 5.766957 6.985723 3.284767 19 C 4.924803 5.959793 4.261575 4.927816 2.550343 20 H 5.515999 6.594079 5.014537 5.383039 2.374506 21 H 3.835597 4.882012 3.227838 3.856596 2.362381 22 H 5.345792 6.334798 4.576863 5.286740 3.647529 16 17 18 19 20 16 C 0.000000 17 O 1.381798 0.000000 18 O 1.209215 2.184705 0.000000 19 C 2.459325 1.447681 3.520533 0.000000 20 H 2.855140 2.083251 3.931997 1.093777 0.000000 21 H 2.722929 2.114343 3.857484 1.097023 1.811493 22 H 3.277229 1.992084 4.168152 1.097870 1.804769 21 22 21 H 0.000000 22 H 1.808488 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3205367 0.5923697 0.4710893 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8217792643 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000342 -0.000188 0.000027 Rot= 1.000000 -0.000041 -0.000058 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217146105995 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.48D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=7.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.62D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.61D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.90D-08 NDo= 69 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 0.000010872 -0.000011297 0.000113063 2 6 -0.000015553 -0.000014843 0.000078800 3 6 -0.000053340 0.000002475 0.000019541 4 6 -0.000043242 0.000003124 -0.000004981 5 6 0.000022642 -0.000035868 0.000083004 6 1 0.000002037 0.000000750 0.000014600 7 1 -0.000000080 -0.000001255 0.000007969 8 1 -0.000008372 0.000002013 -0.000000860 9 8 -0.000088093 0.000049926 0.000283766 10 8 0.000246075 -0.000100890 -0.000203652 11 6 0.000259838 -0.000101904 -0.000213465 12 1 0.000019539 -0.000009004 -0.000038381 13 1 0.000039031 -0.000011264 -0.000012384 14 1 0.000009140 0.000001073 -0.000012588 15 1 0.000000059 -0.000002491 0.000002826 16 6 -0.000104134 0.000062610 -0.000054397 17 8 -0.000096035 0.000052454 -0.000000873 18 8 -0.000214682 0.000147855 -0.000234038 19 6 0.000008810 -0.000024858 0.000127333 20 1 0.000007976 -0.000010990 0.000012622 21 1 -0.000003033 0.000001530 0.000017534 22 1 0.000000544 0.000000855 0.000014560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283766 RMS 0.000089995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 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 17 Maximum DWI gradient std dev = 0.019652545 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 160 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 28.15477 # OF POINTS ALONG THE PATH = 207 # 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 1.985933 1.141278 -0.905417 2 6 0 1.119326 2.060373 -0.467802 3 6 0 -0.099321 1.740926 0.291204 4 6 0 -1.038476 0.910667 -0.173876 5 6 0 1.784939 -0.313054 -0.695161 6 1 0 2.907719 1.397177 -1.434888 7 1 0 1.290633 3.130366 -0.640724 8 1 0 -0.181067 2.223928 1.274590 9 8 0 0.964159 -1.052627 -1.191607 10 8 0 2.719685 -0.760627 0.206070 11 6 0 2.656562 -2.165753 0.575249 12 1 0 3.571837 -2.296588 1.163541 13 1 0 1.758507 -2.336407 1.176497 14 1 0 2.652872 -2.792285 -0.322424 15 1 0 -0.968515 0.456085 -1.169096 16 6 0 -2.218732 0.542498 0.642763 17 8 0 -2.738963 -0.730546 0.508561 18 8 0 -2.785412 1.239147 1.452556 19 6 0 -2.149752 -1.676218 -0.415744 20 1 0 -2.423861 -1.401455 -1.438345 21 1 0 -1.061339 -1.737361 -0.292904 22 1 0 -2.631861 -2.617501 -0.121046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336881 0.000000 3 C 2.477855 1.470795 0.000000 4 C 3.120158 2.462585 1.337027 0.000000 5 C 1.483135 2.475457 2.956719 3.121043 0.000000 6 H 1.093395 2.138559 3.484229 4.171247 2.175482 7 H 2.123671 1.097330 2.175087 3.251116 3.479144 8 H 3.258904 2.180299 1.098645 2.134914 3.765818 9 O 2.437036 3.199803 3.336713 2.983429 1.211241 10 O 2.321860 3.312596 3.769855 4.130539 1.373422 11 C 3.684911 4.616405 4.789333 4.866093 2.409598 12 H 4.314464 5.259201 5.526291 5.773228 3.253027 13 H 4.059604 4.737504 4.567266 4.493341 2.756404 14 H 4.032072 5.091285 5.338643 5.230676 2.653079 15 H 3.044303 2.724818 2.130444 1.096358 2.897878 16 C 4.520466 3.831440 2.460026 1.481706 4.307134 17 O 5.275197 4.860957 3.622585 2.459869 4.699887 18 O 5.323096 4.428224 2.969109 2.409350 5.283004 19 C 5.028116 4.965047 4.047334 2.825846 4.173498 20 H 5.118183 5.047810 4.274270 2.977261 4.410322 21 H 4.236462 4.382770 3.655837 2.650801 3.208078 22 H 6.005638 6.006176 5.057628 3.871646 5.014799 6 7 8 9 10 6 H 0.000000 7 H 2.499922 0.000000 8 H 4.191108 2.579914 0.000000 9 O 3.136583 4.231724 4.257873 0.000000 10 O 2.717392 4.230730 4.296937 2.262882 0.000000 11 C 4.098562 5.602967 5.273568 2.687947 1.454187 12 H 4.564733 6.157199 5.876367 3.727485 2.000523 13 H 4.698901 5.779862 4.956635 2.808379 2.085348 14 H 4.342133 6.085623 5.978634 2.575586 2.100334 15 H 3.997686 3.540438 3.117201 2.451927 4.119986 16 C 5.597108 4.545332 2.716337 4.005014 5.126090 17 O 6.339497 5.697819 3.982279 4.087471 5.467105 18 O 6.385456 4.957083 2.789996 5.128656 5.988231 19 C 6.005200 5.915244 4.684452 3.269139 4.993633 20 H 6.021470 5.913634 5.053073 3.414856 5.437906 21 H 5.184871 5.417335 4.350142 2.319304 3.936893 22 H 6.966403 6.978109 5.603002 4.065254 5.673978 11 12 13 14 15 11 C 0.000000 12 H 1.095871 0.000000 13 H 1.094131 1.813813 0.000000 14 H 1.094702 1.816123 1.804016 0.000000 15 H 4.801870 5.799414 4.553731 4.937935 0.000000 16 C 5.577426 6.470109 4.938765 5.982048 2.203031 17 O 5.583543 6.535111 4.822050 5.832083 2.712400 18 O 6.479050 7.280080 5.788609 6.998424 3.284412 19 C 4.931770 5.967878 4.271483 4.931482 2.551387 20 H 5.518098 6.596928 5.020332 5.380791 2.375076 21 H 3.841874 4.888792 3.235665 3.861231 2.363797 22 H 5.353159 6.343423 4.586716 5.291456 3.648570 16 17 18 19 20 16 C 0.000000 17 O 1.381771 0.000000 18 O 1.209219 2.184714 0.000000 19 C 2.459248 1.447690 3.520506 0.000000 20 H 2.855179 2.083231 3.932024 1.093775 0.000000 21 H 2.722645 2.114343 3.857287 1.097028 1.811445 22 H 3.277145 1.992104 4.168158 1.097857 1.804801 21 22 21 H 0.000000 22 H 1.808513 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3233339 0.5911747 0.4698339 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7484299586 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000339 -0.000186 0.000026 Rot= 1.000000 -0.000041 -0.000059 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217181824715 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.91D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.79D-07 Max=7.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.63D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.61D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.90D-08 NDo= 69 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 0.000010807 -0.000011437 0.000112263 2 6 -0.000015563 -0.000015102 0.000078142 3 6 -0.000052834 0.000002018 0.000019405 4 6 -0.000042791 0.000002521 -0.000004753 5 6 0.000023252 -0.000035942 0.000082789 6 1 0.000001988 0.000000744 0.000014476 7 1 -0.000000117 -0.000001273 0.000007884 8 1 -0.000008288 0.000001961 -0.000000878 9 8 -0.000083944 0.000047878 0.000283106 10 8 0.000242605 -0.000098447 -0.000202847 11 6 0.000257244 -0.000099709 -0.000212420 12 1 0.000019039 -0.000008673 -0.000038340 13 1 0.000038976 -0.000011048 -0.000012523 14 1 0.000008994 0.000001218 -0.000012273 15 1 0.000000051 -0.000002515 0.000002864 16 6 -0.000103047 0.000061821 -0.000053978 17 8 -0.000096625 0.000052502 -0.000001431 18 8 -0.000211124 0.000145771 -0.000231833 19 6 0.000006579 -0.000023960 0.000126034 20 1 0.000007770 -0.000010785 0.000012587 21 1 -0.000003234 0.000001512 0.000017371 22 1 0.000000264 0.000000944 0.000014358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283106 RMS 0.000089124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 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 17 Maximum DWI gradient std dev = 0.019950439 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 161 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 28.33075 # OF POINTS ALONG THE PATH = 208 # 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 1.986320 1.140985 -0.901157 2 6 0 1.118757 2.059808 -0.464821 3 6 0 -0.101377 1.740983 0.291967 4 6 0 -1.040031 0.910753 -0.174124 5 6 0 1.785863 -0.313510 -0.692198 6 1 0 2.909133 1.397650 -1.428562 7 1 0 1.290646 3.129856 -0.637170 8 1 0 -0.184982 2.225001 1.274709 9 8 0 0.961022 -1.051775 -1.183916 10 8 0 2.727338 -0.763550 0.200807 11 6 0 2.666467 -2.169536 0.567060 12 1 0 3.585437 -2.301779 1.149243 13 1 0 1.772212 -2.341704 1.173515 14 1 0 2.657114 -2.793862 -0.332106 15 1 0 -0.968211 0.454699 -1.168566 16 6 0 -2.222453 0.544623 0.640373 17 8 0 -2.741878 -0.728978 0.508629 18 8 0 -2.791740 1.243680 1.446257 19 6 0 -2.149488 -1.677306 -0.410924 20 1 0 -2.420896 -1.406019 -1.435170 21 1 0 -1.061368 -1.737263 -0.284897 22 1 0 -2.631777 -2.617936 -0.114485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336896 0.000000 3 C 2.478310 1.470750 0.000000 4 C 3.120958 2.462762 1.337009 0.000000 5 C 1.483038 2.475757 2.958242 3.122963 0.000000 6 H 1.093443 2.138386 3.484432 4.172119 2.175325 7 H 2.123502 1.097384 2.174854 3.251289 3.479230 8 H 3.259453 2.180135 1.098656 2.134824 3.767890 9 O 2.437085 3.197488 3.332630 2.979163 1.211273 10 O 2.321785 3.316918 3.779236 4.139678 1.373452 11 C 3.684808 4.620340 4.798833 4.876030 2.409570 12 H 4.314387 5.264328 5.538180 5.785033 3.253088 13 H 4.059461 4.741778 4.577750 4.505920 2.755838 14 H 4.031973 5.093356 5.344489 5.236221 2.653468 15 H 3.044954 2.725265 2.130513 1.096385 2.898619 16 C 4.521695 3.831570 2.460006 1.481749 4.310305 17 O 5.276373 4.861012 3.622140 2.459909 4.702663 18 O 5.324542 4.428349 2.969469 2.409348 5.286991 19 C 5.028717 4.964913 4.046420 2.825778 4.174451 20 H 5.118198 5.048037 4.273967 2.977324 4.409354 21 H 4.237038 4.382131 3.654115 2.650418 3.209313 22 H 6.006260 6.005875 5.056511 3.871545 5.015942 6 7 8 9 10 6 H 0.000000 7 H 2.499268 0.000000 8 H 4.191149 2.579054 0.000000 9 O 3.139214 4.230085 4.253872 0.000000 10 O 2.712688 4.233781 4.308864 2.262831 0.000000 11 C 4.094657 5.605945 5.286160 2.687722 1.454182 12 H 4.559412 6.161168 5.892668 3.727424 2.000503 13 H 4.695334 5.783464 4.969471 2.807032 2.085425 14 H 4.339874 6.086932 5.987350 2.576271 2.100261 15 H 3.998818 3.541367 3.117212 2.447783 4.125093 16 C 5.598332 4.545042 2.716126 4.001378 5.138576 17 O 6.341071 5.697780 3.981280 4.084162 5.477981 18 O 6.386567 4.956228 2.790628 5.125441 6.003360 19 C 6.006712 5.915616 4.682803 3.265590 4.999260 20 H 6.022442 5.914939 5.052431 3.409690 5.439991 21 H 5.186572 5.417095 4.347409 2.316936 3.941868 22 H 6.968028 6.978231 5.600956 4.062604 5.679637 11 12 13 14 15 11 C 0.000000 12 H 1.095869 0.000000 13 H 1.094131 1.813827 0.000000 14 H 1.094701 1.816129 1.803994 0.000000 15 H 4.807275 5.805697 4.562360 4.939210 0.000000 16 C 5.592278 6.487876 4.957062 5.991775 2.203059 17 O 5.597216 6.551260 4.839418 5.841207 2.712927 18 O 6.497312 7.302525 5.810251 7.011015 3.284060 19 C 4.938843 5.976073 4.281542 4.935213 2.552427 20 H 5.520249 6.599819 5.026221 5.378573 2.375636 21 H 3.848305 4.895736 3.243685 3.865972 2.365216 22 H 5.360687 6.352221 4.596778 5.296289 3.649607 16 17 18 19 20 16 C 0.000000 17 O 1.381744 0.000000 18 O 1.209222 2.184722 0.000000 19 C 2.459170 1.447698 3.520478 0.000000 20 H 2.855216 2.083211 3.932054 1.093773 0.000000 21 H 2.722360 2.114341 3.857085 1.097033 1.811398 22 H 3.277061 1.992123 4.168162 1.097845 1.804833 21 22 21 H 0.000000 22 H 1.808538 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3261637 0.5899717 0.4685810 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6747146898 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000336 -0.000184 0.000025 Rot= 1.000000 -0.000041 -0.000059 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217217201155 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.81D-07 Max=7.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.63D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.62D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.91D-08 NDo= 69 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 0.000010731 -0.000011583 0.000111440 2 6 -0.000015553 -0.000015347 0.000077477 3 6 -0.000052300 0.000001575 0.000019287 4 6 -0.000042344 0.000001988 -0.000004535 5 6 0.000023791 -0.000036024 0.000082542 6 1 0.000001939 0.000000735 0.000014348 7 1 -0.000000150 -0.000001288 0.000007802 8 1 -0.000008198 0.000001907 -0.000000890 9 8 -0.000079934 0.000045891 0.000282398 10 8 0.000239045 -0.000096047 -0.000202018 11 6 0.000254540 -0.000097544 -0.000211330 12 1 0.000018525 -0.000008346 -0.000038285 13 1 0.000038904 -0.000010830 -0.000012664 14 1 0.000008846 0.000001359 -0.000011954 15 1 0.000000038 -0.000002528 0.000002893 16 6 -0.000101946 0.000061050 -0.000053555 17 8 -0.000097034 0.000052487 -0.000001966 18 8 -0.000207632 0.000143678 -0.000229656 19 6 0.000004561 -0.000023078 0.000124747 20 1 0.000007576 -0.000010585 0.000012553 21 1 -0.000003418 0.000001501 0.000017206 22 1 0.000000014 0.000001028 0.000014160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282398 RMS 0.000088249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 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 17 Maximum DWI gradient std dev = 0.020259377 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 162 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 28.50673 # OF POINTS ALONG THE PATH = 209 # 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 1.986706 1.140682 -0.896887 2 6 0 1.118183 2.059230 -0.461836 3 6 0 -0.103431 1.741024 0.292733 4 6 0 -1.041583 0.910821 -0.174365 5 6 0 1.786811 -0.313975 -0.689216 6 1 0 2.910536 1.398122 -1.422232 7 1 0 1.290643 3.129332 -0.633618 8 1 0 -0.188893 2.226059 1.274826 9 8 0 0.957968 -1.050968 -1.176165 10 8 0 2.734966 -0.766433 0.195511 11 6 0 2.676364 -2.173271 0.558832 12 1 0 3.599016 -2.306893 1.134838 13 1 0 1.785969 -2.346969 1.170508 14 1 0 2.661303 -2.795395 -0.341782 15 1 0 -0.967907 0.453292 -1.168022 16 6 0 -2.226168 0.546738 0.637980 17 8 0 -2.744832 -0.727394 0.508682 18 8 0 -2.798028 1.248194 1.439953 19 6 0 -2.149295 -1.678371 -0.406105 20 1 0 -2.417978 -1.410545 -1.431977 21 1 0 -1.061482 -1.737167 -0.276885 22 1 0 -2.631803 -2.618329 -0.107941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336911 0.000000 3 C 2.478766 1.470704 0.000000 4 C 3.121763 2.462940 1.336992 0.000000 5 C 1.482941 2.476059 2.959774 3.124902 0.000000 6 H 1.093492 2.138212 3.484635 4.172994 2.175166 7 H 2.123333 1.097438 2.174619 3.251458 3.479316 8 H 3.260002 2.179972 1.098667 2.134733 3.769966 9 O 2.437135 3.195194 3.328581 2.974966 1.211304 10 O 2.321705 3.321214 3.788574 4.148772 1.373483 11 C 3.684703 4.624257 4.808303 4.885932 2.409545 12 H 4.314305 5.269433 5.550035 5.796797 3.253149 13 H 4.059326 4.746058 4.588247 4.518509 2.755292 14 H 4.031864 5.095391 5.350277 5.241701 2.653844 15 H 3.045613 2.725712 2.130582 1.096410 2.899384 16 C 4.522930 3.831699 2.459986 1.481791 4.313500 17 O 5.277574 4.861077 3.621702 2.459951 4.705493 18 O 5.325980 4.428464 2.969823 2.409345 5.290982 19 C 5.029357 4.964794 4.045516 2.825711 4.175483 20 H 5.118234 5.048261 4.273657 2.977380 4.408448 21 H 4.237673 4.381526 3.652416 2.650046 3.210649 22 H 6.006931 6.005597 5.055409 3.871448 5.017178 6 7 8 9 10 6 H 0.000000 7 H 2.498610 0.000000 8 H 4.191189 2.578195 0.000000 9 O 3.141833 4.228468 4.249889 0.000000 10 O 2.707991 4.236804 4.320750 2.262780 0.000000 11 C 4.090758 5.608900 5.298722 2.687500 1.454177 12 H 4.554091 6.165109 5.908934 3.727360 2.000484 13 H 4.691764 5.787062 4.982323 2.805722 2.085499 14 H 4.337634 6.088207 5.996002 2.576930 2.100189 15 H 3.999956 3.542291 3.117222 2.443739 4.130160 16 C 5.599559 4.544746 2.715913 3.997813 5.151024 17 O 6.342668 5.697740 3.980287 4.080948 5.488878 18 O 6.387667 4.955362 2.791249 5.122278 6.018420 19 C 6.008262 5.915991 4.681162 3.262164 5.004956 20 H 6.023434 5.916226 5.051781 3.404666 5.442098 21 H 5.188331 5.416877 4.344695 2.314682 3.946961 22 H 6.969703 6.978361 5.598924 4.060071 5.685403 11 12 13 14 15 11 C 0.000000 12 H 1.095867 0.000000 13 H 1.094130 1.813840 0.000000 14 H 1.094701 1.816135 1.803972 0.000000 15 H 4.812647 5.811933 4.570997 4.940425 0.000000 16 C 5.607097 6.505601 4.975377 6.001430 2.203088 17 O 5.610921 6.567442 4.856871 5.850317 2.713451 18 O 6.515502 7.324883 5.831880 7.023495 3.283709 19 C 4.946010 5.984365 4.291741 4.939001 2.553465 20 H 5.522444 6.602741 5.032196 5.376377 2.376187 21 H 3.854880 4.902835 3.251890 3.870812 2.366641 22 H 5.368360 6.361179 4.607036 5.301226 3.650640 16 17 18 19 20 16 C 0.000000 17 O 1.381717 0.000000 18 O 1.209225 2.184730 0.000000 19 C 2.459092 1.447707 3.520450 0.000000 20 H 2.855253 2.083192 3.932088 1.093771 0.000000 21 H 2.722075 2.114337 3.856877 1.097038 1.811353 22 H 3.276978 1.992143 4.168166 1.097833 1.804865 21 22 21 H 0.000000 22 H 1.808562 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3290257 0.5887618 0.4673310 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6007069468 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000333 -0.000182 0.000024 Rot= 1.000000 -0.000041 -0.000059 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217252232081 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.83D-07 Max=8.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.64D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.62D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.91D-08 NDo= 69 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 0.000010647 -0.000011721 0.000110587 2 6 -0.000015522 -0.000015576 0.000076819 3 6 -0.000051735 0.000001145 0.000019187 4 6 -0.000041909 0.000001524 -0.000004327 5 6 0.000024261 -0.000036137 0.000082269 6 1 0.000001892 0.000000725 0.000014214 7 1 -0.000000180 -0.000001304 0.000007718 8 1 -0.000008102 0.000001851 -0.000000894 9 8 -0.000076053 0.000043972 0.000281630 10 8 0.000235404 -0.000093683 -0.000201162 11 6 0.000251714 -0.000095406 -0.000210191 12 1 0.000018002 -0.000008024 -0.000038216 13 1 0.000038814 -0.000010611 -0.000012807 14 1 0.000008696 0.000001495 -0.000011634 15 1 0.000000022 -0.000002533 0.000002917 16 6 -0.000100826 0.000060273 -0.000053142 17 8 -0.000097262 0.000052423 -0.000002477 18 8 -0.000204207 0.000141586 -0.000227497 19 6 0.000002745 -0.000022213 0.000123478 20 1 0.000007396 -0.000010393 0.000012521 21 1 -0.000003587 0.000001499 0.000017039 22 1 -0.000000211 0.000001109 0.000013967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281630 RMS 0.000087368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 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 17 Maximum DWI gradient std dev = 0.020578105 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 163 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 28.68270 # OF POINTS ALONG THE PATH = 210 # 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 1.987092 1.140371 -0.892609 2 6 0 1.117605 2.058637 -0.458847 3 6 0 -0.105483 1.741049 0.293503 4 6 0 -1.043133 0.910873 -0.174601 5 6 0 1.787783 -0.314449 -0.686215 6 1 0 2.911929 1.398592 -1.415898 7 1 0 1.290627 3.128794 -0.630068 8 1 0 -0.192798 2.227100 1.274943 9 8 0 0.954994 -1.050206 -1.168353 10 8 0 2.742566 -0.769277 0.190180 11 6 0 2.686247 -2.176958 0.550564 12 1 0 3.612568 -2.311931 1.120328 13 1 0 1.799775 -2.352202 1.167473 14 1 0 2.665436 -2.796884 -0.351449 15 1 0 -0.967606 0.451868 -1.167464 16 6 0 -2.229879 0.548845 0.635584 17 8 0 -2.747820 -0.725796 0.508721 18 8 0 -2.804279 1.252690 1.433645 19 6 0 -2.149169 -1.679412 -0.401287 20 1 0 -2.415103 -1.415034 -1.428767 21 1 0 -1.061674 -1.737068 -0.268867 22 1 0 -2.631928 -2.618682 -0.101413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336926 0.000000 3 C 2.479224 1.470659 0.000000 4 C 3.122574 2.463117 1.336975 0.000000 5 C 1.482843 2.476363 2.961313 3.126859 0.000000 6 H 1.093541 2.138038 3.484839 4.173871 2.175006 7 H 2.123163 1.097492 2.174383 3.251624 3.479403 8 H 3.260550 2.179808 1.098678 2.134643 3.772044 9 O 2.437189 3.192922 3.324567 2.970839 1.211335 10 O 2.321622 3.325483 3.797867 4.157822 1.373516 11 C 3.684594 4.628155 4.817740 4.895797 2.409522 12 H 4.314217 5.274514 5.561851 5.808516 3.253209 13 H 4.059198 4.750345 4.598754 4.531108 2.754766 14 H 4.031746 5.097391 5.356005 5.247115 2.654208 15 H 3.046281 2.726160 2.130650 1.096434 2.900175 16 C 4.524171 3.831827 2.459965 1.481833 4.316715 17 O 5.278798 4.861149 3.621269 2.459995 4.708372 18 O 5.327411 4.428571 2.970171 2.409342 5.294975 19 C 5.030032 4.964688 4.044618 2.825646 4.176588 20 H 5.118288 5.048480 4.273338 2.977428 4.407597 21 H 4.238359 4.380951 3.650734 2.649683 3.212075 22 H 6.007647 6.005337 5.054319 3.871354 5.018498 6 7 8 9 10 6 H 0.000000 7 H 2.497949 0.000000 8 H 4.191227 2.577337 0.000000 9 O 3.144437 4.226872 4.245923 0.000000 10 O 2.703299 4.239799 4.332592 2.262730 0.000000 11 C 4.086864 5.611832 5.311248 2.687281 1.454171 12 H 4.548770 6.169018 5.925160 3.727292 2.000465 13 H 4.688192 5.790657 4.995189 2.804448 2.085571 14 H 4.335415 6.089449 6.004587 2.577561 2.100119 15 H 4.001100 3.543211 3.117231 2.439800 4.135187 16 C 5.600789 4.544444 2.715699 3.994317 5.163433 17 O 6.344284 5.697698 3.979301 4.077825 5.499791 18 O 6.388756 4.954485 2.791862 5.119166 6.033410 19 C 6.009846 5.916365 4.679527 3.258852 5.010713 20 H 6.024443 5.917493 5.051121 3.399774 5.444220 21 H 5.190141 5.416678 4.341996 2.312532 3.952162 22 H 6.971421 6.978495 5.596902 4.057646 5.691266 11 12 13 14 15 11 C 0.000000 12 H 1.095865 0.000000 13 H 1.094130 1.813854 0.000000 14 H 1.094700 1.816141 1.803950 0.000000 15 H 4.817986 5.818125 4.579644 4.941585 0.000000 16 C 5.621879 6.523282 4.993705 6.011010 2.203116 17 O 5.624651 6.583648 4.874399 5.859406 2.713974 18 O 6.533620 7.347150 5.853495 7.035864 3.283359 19 C 4.953263 5.992746 4.302070 4.942837 2.554500 20 H 5.524676 6.605689 5.038247 5.374197 2.376730 21 H 3.861591 4.910079 3.260269 3.875742 2.368073 22 H 5.376168 6.370281 4.617475 5.306255 3.651672 16 17 18 19 20 16 C 0.000000 17 O 1.381690 0.000000 18 O 1.209229 2.184738 0.000000 19 C 2.459013 1.447716 3.520421 0.000000 20 H 2.855288 2.083173 3.932125 1.093769 0.000000 21 H 2.721788 2.114332 3.856666 1.097043 1.811309 22 H 3.276894 1.992162 4.168168 1.097821 1.804896 21 22 21 H 0.000000 22 H 1.808585 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3319196 0.5875458 0.4660846 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5264762089 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000330 -0.000181 0.000023 Rot= 1.000000 -0.000041 -0.000059 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217286913799 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=8.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.64D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.62D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.91D-08 NDo= 69 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 0.000010556 -0.000011870 0.000109711 2 6 -0.000015468 -0.000015787 0.000076160 3 6 -0.000051150 0.000000727 0.000019102 4 6 -0.000041460 0.000001117 -0.000004129 5 6 0.000024668 -0.000036233 0.000081958 6 1 0.000001843 0.000000712 0.000014077 7 1 -0.000000208 -0.000001319 0.000007636 8 1 -0.000008002 0.000001792 -0.000000893 9 8 -0.000072293 0.000042105 0.000280790 10 8 0.000231682 -0.000091362 -0.000200267 11 6 0.000248781 -0.000093293 -0.000209010 12 1 0.000017465 -0.000007707 -0.000038133 13 1 0.000038707 -0.000010392 -0.000012949 14 1 0.000008540 0.000001625 -0.000011312 15 1 0.000000004 -0.000002528 0.000002933 16 6 -0.000099702 0.000059522 -0.000052707 17 8 -0.000097330 0.000052297 -0.000002958 18 8 -0.000200833 0.000139480 -0.000225373 19 6 0.000001123 -0.000021371 0.000122222 20 1 0.000007228 -0.000010205 0.000012492 21 1 -0.000003740 0.000001503 0.000016871 22 1 -0.000000412 0.000001187 0.000013778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280790 RMS 0.000086479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 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 17 Maximum DWI gradient std dev = 0.020906812 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 164 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 28.85868 # OF POINTS ALONG THE PATH = 211 # 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 1.987479 1.140049 -0.888323 2 6 0 1.117022 2.058031 -0.455853 3 6 0 -0.107532 1.741058 0.294278 4 6 0 -1.044680 0.910910 -0.174830 5 6 0 1.788776 -0.314933 -0.683195 6 1 0 2.913311 1.399059 -1.409560 7 1 0 1.290597 3.128243 -0.626518 8 1 0 -0.196696 2.228124 1.275061 9 8 0 0.952097 -1.049489 -1.160481 10 8 0 2.750136 -0.772084 0.184815 11 6 0 2.696113 -2.180598 0.542256 12 1 0 3.626089 -2.316894 1.105712 13 1 0 1.813625 -2.357404 1.164409 14 1 0 2.669509 -2.798330 -0.361108 15 1 0 -0.967309 0.450432 -1.166894 16 6 0 -2.233584 0.550944 0.633185 17 8 0 -2.750840 -0.724186 0.508747 18 8 0 -2.810493 1.257168 1.427330 19 6 0 -2.149101 -1.680429 -0.396469 20 1 0 -2.412265 -1.419489 -1.425536 21 1 0 -1.061938 -1.736965 -0.260842 22 1 0 -2.632145 -2.618997 -0.094899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336942 0.000000 3 C 2.479683 1.470613 0.000000 4 C 3.123390 2.463294 1.336957 0.000000 5 C 1.482745 2.476670 2.962859 3.128833 0.000000 6 H 1.093590 2.137862 3.485043 4.174751 2.174846 7 H 2.122993 1.097547 2.174147 3.251786 3.479491 8 H 3.261097 2.179645 1.098690 2.134553 3.774122 9 O 2.437245 3.190670 3.320586 2.966781 1.211365 10 O 2.321534 3.329724 3.807116 4.166826 1.373551 11 C 3.684483 4.632032 4.827142 4.905626 2.409502 12 H 4.314125 5.279571 5.573628 5.820189 3.253269 13 H 4.059078 4.754637 4.609269 4.543715 2.754260 14 H 4.031619 5.099356 5.361672 5.252463 2.654561 15 H 3.046957 2.726608 2.130718 1.096457 2.900991 16 C 4.525417 3.831954 2.459944 1.481876 4.319951 17 O 5.280041 4.861228 3.620842 2.460039 4.711297 18 O 5.328836 4.428672 2.970514 2.409337 5.298971 19 C 5.030737 4.964592 4.043725 2.825581 4.177759 20 H 5.118357 5.048693 4.273010 2.977468 4.406797 21 H 4.239091 4.380399 3.649068 2.649328 3.213585 22 H 6.008400 6.005092 5.053237 3.871262 5.019895 6 7 8 9 10 6 H 0.000000 7 H 2.497285 0.000000 8 H 4.191262 2.576482 0.000000 9 O 3.147028 4.225298 4.241973 0.000000 10 O 2.698614 4.242766 4.344387 2.262680 0.000000 11 C 4.082977 5.614740 5.323737 2.687064 1.454165 12 H 4.543452 6.172898 5.941342 3.727222 2.000446 13 H 4.684617 5.794247 5.008063 2.803210 2.085641 14 H 4.333217 6.090658 6.013104 2.578167 2.100049 15 H 4.002249 3.544125 3.117240 2.435964 4.140176 16 C 5.602020 4.544136 2.715483 3.990888 5.175799 17 O 6.345918 5.697653 3.978319 4.074786 5.510713 18 O 6.389837 4.953600 2.792468 5.116104 6.048330 19 C 6.011457 5.916737 4.677894 3.255646 5.016523 20 H 6.025465 5.918740 5.050451 3.395009 5.446352 21 H 5.191995 5.416493 4.339306 2.310479 3.957463 22 H 6.973176 6.978631 5.594889 4.055319 5.697216 11 12 13 14 15 11 C 0.000000 12 H 1.095863 0.000000 13 H 1.094129 1.813867 0.000000 14 H 1.094700 1.816147 1.803928 0.000000 15 H 4.823295 5.824272 4.588302 4.942691 0.000000 16 C 5.636621 6.540913 5.012044 6.020513 2.203143 17 O 5.638399 6.599872 4.891997 5.868467 2.714494 18 O 6.551664 7.369325 5.875094 7.048120 3.283009 19 C 4.960592 6.001205 4.312521 4.946712 2.555534 20 H 5.526935 6.608652 5.044368 5.372023 2.377267 21 H 3.868426 4.917458 3.268815 3.880753 2.369513 22 H 5.384096 6.379516 4.628084 5.311361 3.652703 16 17 18 19 20 16 C 0.000000 17 O 1.381664 0.000000 18 O 1.209232 2.184746 0.000000 19 C 2.458933 1.447725 3.520392 0.000000 20 H 2.855323 2.083154 3.932166 1.093766 0.000000 21 H 2.721501 2.114327 3.856450 1.097048 1.811266 22 H 3.276810 1.992181 4.168170 1.097809 1.804927 21 22 21 H 0.000000 22 H 1.808609 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3348450 0.5863248 0.4648421 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4520874569 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000328 -0.000179 0.000022 Rot= 1.000000 -0.000041 -0.000059 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217321242103 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=9.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=8.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.64D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.62D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.92D-08 NDo= 69 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 0.000010457 -0.000012018 0.000108811 2 6 -0.000015394 -0.000015984 0.000075503 3 6 -0.000050537 0.000000323 0.000019030 4 6 -0.000041013 0.000000765 -0.000003939 5 6 0.000025019 -0.000036329 0.000081615 6 1 0.000001795 0.000000697 0.000013936 7 1 -0.000000232 -0.000001332 0.000007556 8 1 -0.000007897 0.000001731 -0.000000886 9 8 -0.000068642 0.000040299 0.000279867 10 8 0.000227877 -0.000089079 -0.000199334 11 6 0.000245735 -0.000091208 -0.000207782 12 1 0.000016915 -0.000007394 -0.000038037 13 1 0.000038584 -0.000010171 -0.000013094 14 1 0.000008382 0.000001752 -0.000010983 15 1 -0.000000014 -0.000002516 0.000002943 16 6 -0.000098570 0.000058780 -0.000052267 17 8 -0.000097238 0.000052119 -0.000003409 18 8 -0.000197508 0.000137366 -0.000223277 19 6 -0.000000319 -0.000020550 0.000120986 20 1 0.000007071 -0.000010023 0.000012465 21 1 -0.000003879 0.000001511 0.000016701 22 1 -0.000000589 0.000001261 0.000013595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279867 RMS 0.000085581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 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 22 Maximum DWI gradient std dev = 0.021248934 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 165 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 29.03465 # OF POINTS ALONG THE PATH = 212 # 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 1.987865 1.139718 -0.884028 2 6 0 1.116437 2.057411 -0.452854 3 6 0 -0.109578 1.741051 0.295058 4 6 0 -1.046226 0.910934 -0.175055 5 6 0 1.789789 -0.315425 -0.680157 6 1 0 2.914682 1.399523 -1.403220 7 1 0 1.290556 3.127679 -0.622967 8 1 0 -0.200584 2.229128 1.275182 9 8 0 0.949276 -1.048814 -1.152550 10 8 0 2.757674 -0.774852 0.179416 11 6 0 2.705958 -2.184191 0.533909 12 1 0 3.639574 -2.321782 1.090992 13 1 0 1.827517 -2.362573 1.161316 14 1 0 2.673520 -2.799735 -0.370757 15 1 0 -0.967016 0.448985 -1.166314 16 6 0 -2.237283 0.553036 0.630782 17 8 0 -2.753886 -0.722563 0.508759 18 8 0 -2.816674 1.261628 1.421007 19 6 0 -2.149087 -1.681425 -0.391648 20 1 0 -2.409460 -1.423914 -1.422285 21 1 0 -1.062268 -1.736856 -0.252810 22 1 0 -2.632443 -2.619276 -0.088396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336958 0.000000 3 C 2.480143 1.470567 0.000000 4 C 3.124211 2.463471 1.336941 0.000000 5 C 1.482646 2.476978 2.964411 3.130825 0.000000 6 H 1.093640 2.137685 3.485246 4.175632 2.174684 7 H 2.122824 1.097602 2.173910 3.251943 3.479579 8 H 3.261642 2.179481 1.098701 2.134463 3.776200 9 O 2.437303 3.188440 3.316638 2.962792 1.211395 10 O 2.321443 3.333938 3.816317 4.175785 1.373587 11 C 3.684369 4.635889 4.836509 4.915416 2.409483 12 H 4.314028 5.284602 5.585362 5.831814 3.253328 13 H 4.058964 4.758932 4.619791 4.556329 2.753772 14 H 4.031484 5.101285 5.367278 5.257744 2.654902 15 H 3.047642 2.727056 2.130785 1.096479 2.901835 16 C 4.526667 3.832081 2.459923 1.481918 4.323204 17 O 5.281302 4.861312 3.620418 2.460085 4.714262 18 O 5.330257 4.428767 2.970854 2.409333 5.302969 19 C 5.031467 4.964503 4.042834 2.825516 4.178988 20 H 5.118437 5.048898 4.272673 2.977500 4.406041 21 H 4.239861 4.379866 3.647412 2.648980 3.215170 22 H 6.009186 6.004859 5.052162 3.871173 5.021359 6 7 8 9 10 6 H 0.000000 7 H 2.496618 0.000000 8 H 4.191296 2.575629 0.000000 9 O 3.149605 4.223746 4.238038 0.000000 10 O 2.693937 4.245704 4.356133 2.262630 0.000000 11 C 4.079098 5.617623 5.336184 2.686850 1.454158 12 H 4.538136 6.176745 5.957476 3.727149 2.000428 13 H 4.681040 5.797833 5.020944 2.802008 2.085708 14 H 4.331040 6.091834 6.021549 2.578748 2.099981 15 H 4.003403 3.545033 3.117247 2.432235 4.145128 16 C 5.603254 4.543822 2.715268 3.987525 5.188123 17 O 6.347565 5.697603 3.977340 4.071830 5.521639 18 O 6.390909 4.952708 2.793071 5.113092 6.063180 19 C 6.013093 5.917106 4.676261 3.252541 5.022379 20 H 6.026496 5.919969 5.049770 3.390363 5.448486 21 H 5.193886 5.416317 4.336621 2.308515 3.962856 22 H 6.974963 6.978766 5.592880 4.053083 5.703243 11 12 13 14 15 11 C 0.000000 12 H 1.095861 0.000000 13 H 1.094129 1.813880 0.000000 14 H 1.094699 1.816152 1.803906 0.000000 15 H 4.828573 5.830374 4.596970 4.943743 0.000000 16 C 5.651321 6.558493 5.030392 6.029937 2.203170 17 O 5.652158 6.616104 4.909656 5.877494 2.715013 18 O 6.569633 7.391406 5.896675 7.060263 3.282659 19 C 4.967987 6.009732 4.323082 4.950616 2.556569 20 H 5.529216 6.611622 5.050550 5.369850 2.377797 21 H 3.875379 4.924963 3.277519 3.885838 2.370963 22 H 5.392133 6.388870 4.638849 5.316535 3.653735 16 17 18 19 20 16 C 0.000000 17 O 1.381637 0.000000 18 O 1.209236 2.184754 0.000000 19 C 2.458853 1.447733 3.520362 0.000000 20 H 2.855357 2.083136 3.932209 1.093764 0.000000 21 H 2.721213 2.114320 3.856229 1.097053 1.811224 22 H 3.276726 1.992200 4.168171 1.097797 1.804958 21 22 21 H 0.000000 22 H 1.808632 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3378014 0.5850997 0.4636040 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3776013804 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000325 -0.000177 0.000021 Rot= 1.000000 -0.000041 -0.000059 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217355212383 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=9.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.89D-07 Max=8.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.65D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.62D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.92D-08 NDo= 69 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 0.000010359 -0.000012166 0.000107887 2 6 -0.000015302 -0.000016162 0.000074847 3 6 -0.000049905 -0.000000068 0.000018968 4 6 -0.000040555 0.000000460 -0.000003754 5 6 0.000025314 -0.000036422 0.000081237 6 1 0.000001747 0.000000682 0.000013793 7 1 -0.000000253 -0.000001344 0.000007477 8 1 -0.000007789 0.000001669 -0.000000874 9 8 -0.000065093 0.000038552 0.000278848 10 8 0.000223989 -0.000086834 -0.000198355 11 6 0.000242580 -0.000089149 -0.000206504 12 1 0.000016353 -0.000007085 -0.000037928 13 1 0.000038443 -0.000009949 -0.000013239 14 1 0.000008219 0.000001875 -0.000010653 15 1 -0.000000036 -0.000002498 0.000002948 16 6 -0.000097424 0.000058049 -0.000051819 17 8 -0.000097001 0.000051887 -0.000003829 18 8 -0.000194231 0.000135242 -0.000221209 19 6 -0.000001590 -0.000019749 0.000119768 20 1 0.000006926 -0.000009847 0.000012442 21 1 -0.000004003 0.000001526 0.000016532 22 1 -0.000000745 0.000001332 0.000013416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278848 RMS 0.000084673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 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 23 Maximum DWI gradient std dev = 0.021603308 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 166 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 29.21063 # OF POINTS ALONG THE PATH = 213 # 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 1.988250 1.139378 -0.879724 2 6 0 1.115848 2.056778 -0.449849 3 6 0 -0.111619 1.741028 0.295845 4 6 0 -1.047770 0.910947 -0.175274 5 6 0 1.790821 -0.315926 -0.677101 6 1 0 2.916043 1.399983 -1.396877 7 1 0 1.290504 3.127102 -0.619415 8 1 0 -0.204461 2.230111 1.275308 9 8 0 0.946527 -1.048182 -1.144561 10 8 0 2.765179 -0.777584 0.173982 11 6 0 2.715780 -2.187738 0.525523 12 1 0 3.653018 -2.326598 1.076168 13 1 0 1.841447 -2.367710 1.158191 14 1 0 2.677466 -2.801099 -0.380395 15 1 0 -0.966729 0.447533 -1.165723 16 6 0 -2.240976 0.555121 0.628375 17 8 0 -2.756957 -0.720929 0.508759 18 8 0 -2.822821 1.266070 1.414675 19 6 0 -2.149121 -1.682399 -0.386823 20 1 0 -2.406684 -1.428310 -1.419012 21 1 0 -1.062657 -1.736737 -0.244767 22 1 0 -2.632816 -2.619520 -0.081901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336975 0.000000 3 C 2.480604 1.470521 0.000000 4 C 3.125036 2.463648 1.336924 0.000000 5 C 1.482547 2.477288 2.965968 3.132834 0.000000 6 H 1.093691 2.137508 3.485449 4.176515 2.174522 7 H 2.122654 1.097657 2.173672 3.252096 3.479668 8 H 3.262185 2.179318 1.098713 2.134373 3.778275 9 O 2.437364 3.186232 3.312724 2.958872 1.211425 10 O 2.321348 3.338123 3.825470 4.184697 1.373624 11 C 3.684253 4.639725 4.845838 4.925167 2.409467 12 H 4.313925 5.289607 5.597051 5.843390 3.253387 13 H 4.058857 4.763232 4.630317 4.568949 2.753303 14 H 4.031340 5.103179 5.372822 5.262959 2.655232 15 H 3.048335 2.727504 2.130851 1.096499 2.902706 16 C 4.527922 3.832207 2.459901 1.481960 4.326474 17 O 5.282577 4.861400 3.619997 2.460131 4.717264 18 O 5.331672 4.428858 2.971192 2.409327 5.306971 19 C 5.032219 4.964418 4.041944 2.825451 4.180270 20 H 5.118525 5.049094 4.272325 2.977525 4.405324 21 H 4.240666 4.379349 3.645763 2.648638 3.216824 22 H 6.009999 6.004635 5.051090 3.871084 5.022885 6 7 8 9 10 6 H 0.000000 7 H 2.495949 0.000000 8 H 4.191328 2.574779 0.000000 9 O 3.152169 4.222215 4.234117 0.000000 10 O 2.689267 4.248614 4.367827 2.262580 0.000000 11 C 4.075226 5.620482 5.348587 2.686638 1.454151 12 H 4.532824 6.180559 5.973558 3.727073 2.000410 13 H 4.677461 5.801412 5.033827 2.800839 2.085773 14 H 4.328885 6.092976 6.029920 2.579305 2.099914 15 H 4.004561 3.545934 3.117254 2.428613 4.150043 16 C 5.604488 4.543503 2.715052 3.984226 5.200400 17 O 6.349224 5.697549 3.976364 4.068950 5.532564 18 O 6.391973 4.951809 2.793673 5.110131 6.077959 19 C 6.014747 5.917468 4.674625 3.249529 5.028274 20 H 6.027533 5.921177 5.049078 3.385830 5.450618 21 H 5.195808 5.416148 4.333937 2.306634 3.968331 22 H 6.976776 6.978899 5.590872 4.050932 5.709339 11 12 13 14 15 11 C 0.000000 12 H 1.095859 0.000000 13 H 1.094129 1.813893 0.000000 14 H 1.094699 1.816158 1.803885 0.000000 15 H 4.833822 5.836432 4.605651 4.944745 0.000000 16 C 5.665976 6.576016 5.048744 6.039280 2.203195 17 O 5.665921 6.632337 4.927369 5.886480 2.715531 18 O 6.587525 7.413389 5.918238 7.072291 3.282307 19 C 4.975440 6.018318 4.333746 4.954541 2.557606 20 H 5.531509 6.614592 5.056784 5.367668 2.378321 21 H 3.882440 4.932586 3.286372 3.890987 2.372424 22 H 5.400267 6.398331 4.649759 5.321763 3.654768 16 17 18 19 20 16 C 0.000000 17 O 1.381611 0.000000 18 O 1.209239 2.184763 0.000000 19 C 2.458772 1.447742 3.520332 0.000000 20 H 2.855390 2.083118 3.932256 1.093762 0.000000 21 H 2.720923 2.114313 3.856005 1.097058 1.811184 22 H 3.276641 1.992220 4.168172 1.097786 1.804989 21 22 21 H 0.000000 22 H 1.808654 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407886 0.5838714 0.4623707 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3030749228 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000322 -0.000175 0.000020 Rot= 1.000000 -0.000042 -0.000059 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217388819684 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=9.99D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=8.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.65D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.62D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.93D-08 NDo= 69 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 0.000010254 -0.000012305 0.000106941 2 6 -0.000015191 -0.000016322 0.000074193 3 6 -0.000049251 -0.000000445 0.000018919 4 6 -0.000040094 0.000000197 -0.000003577 5 6 0.000025562 -0.000036516 0.000080825 6 1 0.000001700 0.000000664 0.000013647 7 1 -0.000000272 -0.000001355 0.000007400 8 1 -0.000007677 0.000001606 -0.000000859 9 8 -0.000061638 0.000036869 0.000277730 10 8 0.000220017 -0.000084625 -0.000197331 11 6 0.000239314 -0.000087117 -0.000205178 12 1 0.000015778 -0.000006782 -0.000037804 13 1 0.000038287 -0.000009726 -0.000013385 14 1 0.000008055 0.000001994 -0.000010319 15 1 -0.000000057 -0.000002473 0.000002948 16 6 -0.000096267 0.000057322 -0.000051367 17 8 -0.000096619 0.000051607 -0.000004217 18 8 -0.000190996 0.000133111 -0.000219165 19 6 -0.000002699 -0.000018975 0.000118575 20 1 0.000006791 -0.000009675 0.000012422 21 1 -0.000004116 0.000001545 0.000016362 22 1 -0.000000882 0.000001399 0.000013241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277730 RMS 0.000083753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 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 9 Maximum DWI gradient std dev = 0.021970796 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 167 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 29.38661 # OF POINTS ALONG THE PATH = 214 # 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 1.988636 1.139028 -0.875413 2 6 0 1.115258 2.056132 -0.446837 3 6 0 -0.113655 1.740991 0.296638 4 6 0 -1.049311 0.910951 -0.175488 5 6 0 1.791871 -0.316436 -0.674028 6 1 0 2.917392 1.400439 -1.390532 7 1 0 1.290443 3.126513 -0.615860 8 1 0 -0.208327 2.231073 1.275439 9 8 0 0.943851 -1.047592 -1.136513 10 8 0 2.772647 -0.780280 0.168514 11 6 0 2.725574 -2.191239 0.517097 12 1 0 3.666416 -2.331340 1.061240 13 1 0 1.855410 -2.372814 1.155034 14 1 0 2.681343 -2.802423 -0.390021 15 1 0 -0.966447 0.446076 -1.165124 16 6 0 -2.244663 0.557199 0.625964 17 8 0 -2.760048 -0.719286 0.508748 18 8 0 -2.828938 1.270495 1.408331 19 6 0 -2.149198 -1.683353 -0.381993 20 1 0 -2.403932 -1.432679 -1.415716 21 1 0 -1.063101 -1.736606 -0.236714 22 1 0 -2.633255 -2.619732 -0.075413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336991 0.000000 3 C 2.481067 1.470475 0.000000 4 C 3.125865 2.463824 1.336907 0.000000 5 C 1.482447 2.477600 2.967529 3.134858 0.000000 6 H 1.093742 2.137330 3.485652 4.177399 2.174359 7 H 2.122484 1.097712 2.173434 3.252244 3.479757 8 H 3.262725 2.179155 1.098724 2.134284 3.780346 9 O 2.437428 3.184044 3.308842 2.955021 1.211454 10 O 2.321250 3.342279 3.834575 4.193562 1.373663 11 C 3.684134 4.643539 4.855127 4.934877 2.409454 12 H 4.313818 5.294584 5.608693 5.854915 3.253446 13 H 4.058756 4.767534 4.640846 4.581572 2.752852 14 H 4.031189 5.105038 5.378301 5.268106 2.655551 15 H 3.049038 2.727951 2.130917 1.096519 2.903605 16 C 4.529180 3.832333 2.459880 1.482003 4.329760 17 O 5.283865 4.861491 3.619579 2.460178 4.720299 18 O 5.333084 4.428946 2.971530 2.409322 5.310974 19 C 5.032987 4.964335 4.041052 2.825386 4.181599 20 H 5.118618 5.049280 4.271967 2.977543 4.404641 21 H 4.241498 4.378843 3.644118 2.648301 3.218539 22 H 6.010836 6.004416 5.050021 3.870997 5.024465 6 7 8 9 10 6 H 0.000000 7 H 2.495278 0.000000 8 H 4.191357 2.573934 0.000000 9 O 3.154718 4.220705 4.230209 0.000000 10 O 2.684607 4.251494 4.379468 2.262531 0.000000 11 C 4.071363 5.623316 5.360943 2.686428 1.454143 12 H 4.527517 6.184341 5.989585 3.726995 2.000393 13 H 4.673880 5.804985 5.046711 2.799704 2.085835 14 H 4.326753 6.094086 6.038215 2.579837 2.099848 15 H 4.005724 3.546827 3.117260 2.425098 4.154921 16 C 5.605722 4.543179 2.714837 3.980992 5.212630 17 O 6.350892 5.697490 3.975389 4.066145 5.543483 18 O 6.393030 4.950904 2.794276 5.107220 6.092666 19 C 6.016416 5.917823 4.672985 3.246605 5.034199 20 H 6.028572 5.922365 5.048374 3.381404 5.452740 21 H 5.197757 5.415981 4.331250 2.304829 3.973882 22 H 6.978610 6.979027 5.588863 4.048857 5.715493 11 12 13 14 15 11 C 0.000000 12 H 1.095857 0.000000 13 H 1.094129 1.813906 0.000000 14 H 1.094699 1.816163 1.803863 0.000000 15 H 4.839042 5.842445 4.614342 4.945696 0.000000 16 C 5.680583 6.593479 5.067099 6.048538 2.203220 17 O 5.679681 6.648564 4.945129 5.895421 2.716049 18 O 6.605340 7.435275 5.939780 7.084203 3.281952 19 C 4.982943 6.026954 4.344502 4.958478 2.558644 20 H 5.533806 6.617554 5.063062 5.365469 2.378840 21 H 3.889600 4.940316 3.295365 3.896194 2.373898 22 H 5.408486 6.407886 4.660803 5.327035 3.655804 16 17 18 19 20 16 C 0.000000 17 O 1.381584 0.000000 18 O 1.209243 2.184771 0.000000 19 C 2.458691 1.447750 3.520301 0.000000 20 H 2.855422 2.083101 3.932305 1.093759 0.000000 21 H 2.720633 2.114304 3.855777 1.097063 1.811144 22 H 3.276557 1.992239 4.168172 1.097775 1.805019 21 22 21 H 0.000000 22 H 1.808677 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3438059 0.5826407 0.4611427 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2285623111 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000320 -0.000173 0.000019 Rot= 1.000000 -0.000042 -0.000060 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217422058676 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.93D-07 Max=8.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.66D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.63D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.93D-08 NDo= 69 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 0.000010149 -0.000012440 0.000105974 2 6 -0.000015062 -0.000016465 0.000073540 3 6 -0.000048576 -0.000000811 0.000018880 4 6 -0.000039623 -0.000000026 -0.000003406 5 6 0.000025761 -0.000036601 0.000080374 6 1 0.000001653 0.000000647 0.000013498 7 1 -0.000000288 -0.000001365 0.000007324 8 1 -0.000007562 0.000001542 -0.000000839 9 8 -0.000058271 0.000035245 0.000276500 10 8 0.000215972 -0.000082449 -0.000196252 11 6 0.000235942 -0.000085112 -0.000203800 12 1 0.000015192 -0.000006484 -0.000037667 13 1 0.000038113 -0.000009503 -0.000013531 14 1 0.000007886 0.000002110 -0.000009981 15 1 -0.000000079 -0.000002444 0.000002944 16 6 -0.000095096 0.000056603 -0.000050902 17 8 -0.000096105 0.000051279 -0.000004576 18 8 -0.000187799 0.000130969 -0.000217150 19 6 -0.000003658 -0.000018218 0.000117403 20 1 0.000006667 -0.000009508 0.000012406 21 1 -0.000004216 0.000001567 0.000016192 22 1 -0.000001000 0.000001464 0.000013071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276500 RMS 0.000082822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 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 9 Maximum DWI gradient std dev = 0.022351841 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 168 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 29.56258 # OF POINTS ALONG THE PATH = 215 # 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 1.989021 1.138668 -0.871093 2 6 0 1.114667 2.055474 -0.443817 3 6 0 -0.115686 1.740938 0.297439 4 6 0 -1.050849 0.910945 -0.175698 5 6 0 1.792938 -0.316955 -0.670938 6 1 0 2.918730 1.400891 -1.384186 7 1 0 1.290373 3.125911 -0.612300 8 1 0 -0.212179 2.232013 1.275578 9 8 0 0.941244 -1.047042 -1.128408 10 8 0 2.780078 -0.782940 0.163012 11 6 0 2.735338 -2.194696 0.508632 12 1 0 3.679763 -2.336012 1.046209 13 1 0 1.869406 -2.377886 1.151842 14 1 0 2.685148 -2.803709 -0.399636 15 1 0 -0.966172 0.444619 -1.164517 16 6 0 -2.248343 0.559270 0.623547 17 8 0 -2.763158 -0.717634 0.508725 18 8 0 -2.835026 1.274903 1.401974 19 6 0 -2.149312 -1.684286 -0.377155 20 1 0 -2.401198 -1.437025 -1.412394 21 1 0 -1.063595 -1.736463 -0.228648 22 1 0 -2.633753 -2.619913 -0.068928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337008 0.000000 3 C 2.481529 1.470430 0.000000 4 C 3.126698 2.464000 1.336891 0.000000 5 C 1.482346 2.477913 2.969095 3.136898 0.000000 6 H 1.093794 2.137152 3.485854 4.178284 2.174196 7 H 2.122314 1.097768 2.173195 3.252386 3.479847 8 H 3.263262 2.178992 1.098736 2.134195 3.782414 9 O 2.437494 3.181878 3.304993 2.951238 1.211482 10 O 2.321147 3.346406 3.843629 4.202378 1.373703 11 C 3.684012 4.647330 4.864376 4.944545 2.409442 12 H 4.313706 5.299532 5.620285 5.866386 3.253505 13 H 4.058661 4.771838 4.651376 4.594199 2.752419 14 H 4.031030 5.106860 5.383716 5.273185 2.655859 15 H 3.049748 2.728397 2.130982 1.096537 2.904531 16 C 4.530442 3.832457 2.459860 1.482045 4.333060 17 O 5.285164 4.861583 3.619161 2.460225 4.723363 18 O 5.334494 4.429031 2.971867 2.409315 5.314981 19 C 5.033770 4.964253 4.040157 2.825319 4.182969 20 H 5.118713 5.049456 4.271598 2.977554 4.403986 21 H 4.242355 4.378346 3.642474 2.647969 3.220311 22 H 6.011692 6.004202 5.048951 3.870910 5.026094 6 7 8 9 10 6 H 0.000000 7 H 2.494604 0.000000 8 H 4.191384 2.573092 0.000000 9 O 3.157254 4.219218 4.226315 0.000000 10 O 2.679956 4.254345 4.391053 2.262482 0.000000 11 C 4.067510 5.626124 5.373249 2.686221 1.454135 12 H 4.522216 6.188089 6.005553 3.726914 2.000375 13 H 4.670297 5.808550 5.059591 2.798602 2.085896 14 H 4.324645 6.095163 6.046431 2.580346 2.099783 15 H 4.006891 3.547712 3.117266 2.421692 4.159762 16 C 5.606957 4.542849 2.714622 3.977820 5.224810 17 O 6.352567 5.697425 3.974415 4.063411 5.554390 18 O 6.394081 4.949995 2.794881 5.104359 6.107302 19 C 6.018096 5.918168 4.671339 3.243762 5.040148 20 H 6.029611 5.923532 5.047657 3.377078 5.454847 21 H 5.199728 5.415813 4.328557 2.303095 3.979500 22 H 6.980461 6.979148 5.586850 4.046853 5.721698 11 12 13 14 15 11 C 0.000000 12 H 1.095855 0.000000 13 H 1.094129 1.813919 0.000000 14 H 1.094699 1.816168 1.803842 0.000000 15 H 4.844232 5.848412 4.623046 4.946596 0.000000 16 C 5.695139 6.610880 5.085453 6.057711 2.203243 17 O 5.693432 6.664777 4.962930 5.904309 2.716566 18 O 6.623076 7.457060 5.961301 7.095998 3.281595 19 C 4.990485 6.035629 4.355342 4.962420 2.559686 20 H 5.536101 6.620498 5.069377 5.363247 2.379355 21 H 3.896851 4.948147 3.304492 3.901451 2.375387 22 H 5.416782 6.417523 4.671969 5.332341 3.656842 16 17 18 19 20 16 C 0.000000 17 O 1.381558 0.000000 18 O 1.209246 2.184780 0.000000 19 C 2.458608 1.447759 3.520270 0.000000 20 H 2.855454 2.083083 3.932357 1.093757 0.000000 21 H 2.720341 2.114296 3.855545 1.097068 1.811105 22 H 3.276472 1.992258 4.168172 1.097764 1.805050 21 22 21 H 0.000000 22 H 1.808699 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3468531 0.5814083 0.4599202 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1541134255 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000317 -0.000171 0.000019 Rot= 1.000000 -0.000042 -0.000060 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217454923756 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=8.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.66D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.63D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.93D-08 NDo= 69 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 0.000010043 -0.000012567 0.000104983 2 6 -0.000014914 -0.000016587 0.000072891 3 6 -0.000047886 -0.000001163 0.000018847 4 6 -0.000039142 -0.000000216 -0.000003238 5 6 0.000025918 -0.000036677 0.000079888 6 1 0.000001607 0.000000628 0.000013346 7 1 -0.000000302 -0.000001374 0.000007249 8 1 -0.000007444 0.000001478 -0.000000816 9 8 -0.000054986 0.000033680 0.000275153 10 8 0.000211846 -0.000080309 -0.000195119 11 6 0.000232464 -0.000083132 -0.000202370 12 1 0.000014593 -0.000006189 -0.000037518 13 1 0.000037925 -0.000009279 -0.000013679 14 1 0.000007714 0.000002224 -0.000009639 15 1 -0.000000100 -0.000002410 0.000002936 16 6 -0.000093912 0.000055887 -0.000050432 17 8 -0.000095462 0.000050901 -0.000004901 18 8 -0.000184636 0.000128818 -0.000215156 19 6 -0.000004473 -0.000017485 0.000116252 20 1 0.000006551 -0.000009347 0.000012394 21 1 -0.000004306 0.000001594 0.000016021 22 1 -0.000001099 0.000001525 0.000012906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275153 RMS 0.000081877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 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 9 Maximum DWI gradient std dev = 0.022749409 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 169 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 29.73856 # OF POINTS ALONG THE PATH = 216 # 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 1.989405 1.138299 -0.866765 2 6 0 1.114075 2.054804 -0.440790 3 6 0 -0.117711 1.740870 0.298249 4 6 0 -1.052385 0.910932 -0.175903 5 6 0 1.794020 -0.317483 -0.667831 6 1 0 2.920058 1.401337 -1.377838 7 1 0 1.290296 3.125297 -0.608735 8 1 0 -0.216017 2.232929 1.275726 9 8 0 0.938706 -1.046533 -1.120248 10 8 0 2.787469 -0.785566 0.157475 11 6 0 2.745068 -2.198108 0.500127 12 1 0 3.693054 -2.340614 1.031074 13 1 0 1.883429 -2.382924 1.148616 14 1 0 2.688878 -2.804956 -0.409239 15 1 0 -0.965902 0.443162 -1.163903 16 6 0 -2.252016 0.561335 0.621125 17 8 0 -2.766282 -0.715974 0.508693 18 8 0 -2.841086 1.279295 1.395603 19 6 0 -2.149458 -1.685200 -0.372308 20 1 0 -2.398481 -1.441351 -1.409045 21 1 0 -1.064132 -1.736305 -0.220567 22 1 0 -2.634303 -2.620064 -0.062443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337026 0.000000 3 C 2.481992 1.470384 0.000000 4 C 3.127535 2.464175 1.336875 0.000000 5 C 1.482245 2.478228 2.970663 3.138952 0.000000 6 H 1.093846 2.136972 3.486056 4.179169 2.174032 7 H 2.122144 1.097824 2.172957 3.252524 3.479937 8 H 3.263796 2.178830 1.098748 2.134107 3.784476 9 O 2.437563 3.179733 3.301176 2.947524 1.211510 10 O 2.321041 3.350503 3.852631 4.211144 1.373745 11 C 3.683888 4.651098 4.873582 4.954170 2.409433 12 H 4.313589 5.304452 5.631827 5.877801 3.253563 13 H 4.058572 4.776143 4.661906 4.606826 2.752004 14 H 4.030863 5.108646 5.389064 5.278193 2.656156 15 H 3.050467 2.728843 2.131047 1.096554 2.905484 16 C 4.531706 3.832581 2.459839 1.482088 4.336373 17 O 5.286471 4.861676 3.618743 2.460272 4.726453 18 O 5.335900 4.429114 2.972206 2.409309 5.318991 19 C 5.034563 4.964168 4.039257 2.825251 4.184376 20 H 5.118809 5.049620 4.271217 2.977557 4.403355 21 H 4.243231 4.377852 3.640828 2.647640 3.222132 22 H 6.012562 6.003988 5.047878 3.870823 5.027764 6 7 8 9 10 6 H 0.000000 7 H 2.493929 0.000000 8 H 4.191409 2.572254 0.000000 9 O 3.159775 4.217752 4.222433 0.000000 10 O 2.675315 4.257166 4.402581 2.262434 0.000000 11 C 4.063666 5.628906 5.385505 2.686016 1.454126 12 H 4.516922 6.191802 6.021461 3.726831 2.000359 13 H 4.666713 5.812108 5.072467 2.797532 2.085954 14 H 4.322561 6.096207 6.054569 2.580831 2.099720 15 H 4.008061 3.548590 3.117271 2.418394 4.164566 16 C 5.608191 4.542514 2.714409 3.974710 5.236939 17 O 6.354248 5.697353 3.973439 4.060745 5.565281 18 O 6.395127 4.949082 2.795492 5.101549 6.121866 19 C 6.019784 5.918504 4.669683 3.240998 5.046114 20 H 6.030647 5.924681 5.046927 3.372847 5.456933 21 H 5.201715 5.415642 4.325853 2.301427 3.985179 22 H 6.982324 6.979261 5.584831 4.044915 5.727945 11 12 13 14 15 11 C 0.000000 12 H 1.095852 0.000000 13 H 1.094129 1.813932 0.000000 14 H 1.094699 1.816173 1.803821 0.000000 15 H 4.849392 5.854333 4.631760 4.947445 0.000000 16 C 5.709642 6.628215 5.103804 6.066795 2.203265 17 O 5.707168 6.680970 4.980766 5.913139 2.717083 18 O 6.640732 7.478744 5.982799 7.107676 3.281235 19 C 4.998060 6.044337 4.366258 4.966358 2.560733 20 H 5.538385 6.623417 5.075721 5.360993 2.379867 21 H 3.904185 4.956069 3.313743 3.906750 2.376890 22 H 5.425141 6.427233 4.683247 5.337668 3.657886 16 17 18 19 20 16 C 0.000000 17 O 1.381532 0.000000 18 O 1.209250 2.184789 0.000000 19 C 2.458525 1.447768 3.520239 0.000000 20 H 2.855485 2.083067 3.932411 1.093754 0.000000 21 H 2.720048 2.114286 3.855309 1.097074 1.811067 22 H 3.276386 1.992278 4.168171 1.097753 1.805080 21 22 21 H 0.000000 22 H 1.808720 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3499295 0.5801752 0.4587036 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0797759877 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000315 -0.000170 0.000018 Rot= 1.000000 -0.000042 -0.000060 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217487409062 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.96D-07 Max=8.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.66D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.63D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.94D-08 NDo= 69 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 0.000009938 -0.000012685 0.000103972 2 6 -0.000014751 -0.000016694 0.000072242 3 6 -0.000047173 -0.000001501 0.000018825 4 6 -0.000038652 -0.000000375 -0.000003074 5 6 0.000026032 -0.000036749 0.000079367 6 1 0.000001561 0.000000609 0.000013191 7 1 -0.000000313 -0.000001381 0.000007176 8 1 -0.000007325 0.000001413 -0.000000791 9 8 -0.000051779 0.000032181 0.000273680 10 8 0.000207647 -0.000078199 -0.000193925 11 6 0.000228886 -0.000081182 -0.000200885 12 1 0.000013981 -0.000005899 -0.000037355 13 1 0.000037721 -0.000009054 -0.000013827 14 1 0.000007540 0.000002335 -0.000009292 15 1 -0.000000122 -0.000002372 0.000002925 16 6 -0.000092717 0.000055174 -0.000049952 17 8 -0.000094696 0.000050481 -0.000005194 18 8 -0.000181500 0.000126656 -0.000213187 19 6 -0.000005155 -0.000016776 0.000115126 20 1 0.000006446 -0.000009190 0.000012384 21 1 -0.000004384 0.000001623 0.000015850 22 1 -0.000001184 0.000001584 0.000012745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273680 RMS 0.000080918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 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 9 Maximum DWI gradient std dev = 0.023162875 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 170 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 29.91454 # OF POINTS ALONG THE PATH = 217 # 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 1.989790 1.137921 -0.862428 2 6 0 1.113483 2.054121 -0.437753 3 6 0 -0.119729 1.740788 0.299067 4 6 0 -1.053918 0.910913 -0.176104 5 6 0 1.795116 -0.318019 -0.664709 6 1 0 2.921375 1.401779 -1.371488 7 1 0 1.290212 3.124672 -0.605163 8 1 0 -0.219840 2.233821 1.275883 9 8 0 0.936234 -1.046062 -1.112032 10 8 0 2.794819 -0.788157 0.151904 11 6 0 2.754760 -2.201477 0.491581 12 1 0 3.706286 -2.345148 1.015836 13 1 0 1.897477 -2.387930 1.145354 14 1 0 2.692529 -2.806167 -0.418828 15 1 0 -0.965639 0.441709 -1.163282 16 6 0 -2.255682 0.563395 0.618697 17 8 0 -2.769418 -0.714308 0.508651 18 8 0 -2.847120 1.283670 1.389214 19 6 0 -2.149633 -1.686095 -0.367450 20 1 0 -2.395774 -1.445657 -1.405667 21 1 0 -1.064709 -1.736129 -0.212469 22 1 0 -2.634898 -2.620186 -0.055955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337043 0.000000 3 C 2.482456 1.470338 0.000000 4 C 3.128375 2.464349 1.336858 0.000000 5 C 1.482144 2.478544 2.972235 3.141020 0.000000 6 H 1.093898 2.136793 3.486257 4.180054 2.173867 7 H 2.121974 1.097879 2.172718 3.252656 3.480028 8 H 3.264328 2.178667 1.098760 2.134019 3.786533 9 O 2.437635 3.177610 3.297392 2.943878 1.211538 10 O 2.320931 3.354569 3.861581 4.219859 1.373788 11 C 3.683761 4.654843 4.882745 4.963749 2.409427 12 H 4.313468 5.309342 5.643316 5.889159 3.253622 13 H 4.058489 4.780449 4.672433 4.619453 2.751606 14 H 4.030689 5.110396 5.394345 5.283130 2.656443 15 H 3.051193 2.729288 2.131111 1.096571 2.906463 16 C 4.532972 3.832705 2.459820 1.482131 4.339698 17 O 5.287785 4.861769 3.618325 2.460319 4.729566 18 O 5.337305 4.429196 2.972548 2.409303 5.323003 19 C 5.035364 4.964080 4.038351 2.825182 4.185814 20 H 5.118901 5.049772 4.270823 2.977554 4.402743 21 H 4.244122 4.377359 3.639177 2.647314 3.223997 22 H 6.013444 6.003772 5.046802 3.870735 5.029471 6 7 8 9 10 6 H 0.000000 7 H 2.493252 0.000000 8 H 4.191431 2.571421 0.000000 9 O 3.162282 4.216307 4.218563 0.000000 10 O 2.670686 4.259957 4.414051 2.262386 0.000000 11 C 4.059833 5.631662 5.397707 2.685813 1.454117 12 H 4.511636 6.195481 6.037304 3.726746 2.000342 13 H 4.663127 5.815657 5.085336 2.796496 2.086010 14 H 4.320502 6.097218 6.062624 2.581293 2.099657 15 H 4.009234 3.549458 3.117275 2.415204 4.169332 16 C 5.609424 4.542174 2.714197 3.971662 5.249014 17 O 6.355932 5.697275 3.972462 4.058144 5.576151 18 O 6.396167 4.948166 2.796109 5.098789 6.136357 19 C 6.021476 5.918828 4.668017 3.238305 5.052091 20 H 6.031677 5.925809 5.046182 3.368705 5.458991 21 H 5.203716 5.415464 4.323135 2.299822 3.990911 22 H 6.984196 6.979364 5.582802 4.043037 5.734227 11 12 13 14 15 11 C 0.000000 12 H 1.095850 0.000000 13 H 1.094129 1.813945 0.000000 14 H 1.094700 1.816178 1.803800 0.000000 15 H 4.854520 5.860206 4.640484 4.948242 0.000000 16 C 5.724089 6.645480 5.122149 6.075787 2.203286 17 O 5.720883 6.697135 4.998631 5.921905 2.717601 18 O 6.658306 7.500324 6.004274 7.119234 3.280870 19 C 5.005658 6.053067 4.377241 4.970285 2.561785 20 H 5.540650 6.626303 5.082085 5.358700 2.380376 21 H 3.911595 4.964074 3.323112 3.912084 2.378411 22 H 5.433555 6.437002 4.694625 5.343009 3.658935 16 17 18 19 20 16 C 0.000000 17 O 1.381506 0.000000 18 O 1.209253 2.184799 0.000000 19 C 2.458442 1.447776 3.520208 0.000000 20 H 2.855515 2.083050 3.932468 1.093751 0.000000 21 H 2.719754 2.114277 3.855070 1.097079 1.811030 22 H 3.276301 1.992297 4.168171 1.097742 1.805110 21 22 21 H 0.000000 22 H 1.808742 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3530348 0.5789419 0.4574933 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0055946399 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000313 -0.000168 0.000018 Rot= 1.000000 -0.000042 -0.000060 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217519508530 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.98D-07 Max=8.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.67D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.63D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.94D-08 NDo= 69 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 0.000009833 -0.000012793 0.000102941 2 6 -0.000014571 -0.000016779 0.000071593 3 6 -0.000046450 -0.000001825 0.000018807 4 6 -0.000038146 -0.000000510 -0.000002914 5 6 0.000026109 -0.000036808 0.000078805 6 1 0.000001517 0.000000590 0.000013035 7 1 -0.000000322 -0.000001386 0.000007104 8 1 -0.000007203 0.000001348 -0.000000763 9 8 -0.000048646 0.000030740 0.000272078 10 8 0.000203375 -0.000076124 -0.000192670 11 6 0.000225206 -0.000079256 -0.000199346 12 1 0.000013359 -0.000005614 -0.000037178 13 1 0.000037501 -0.000008829 -0.000013975 14 1 0.000007364 0.000002444 -0.000008941 15 1 -0.000000143 -0.000002331 0.000002911 16 6 -0.000091509 0.000054467 -0.000049462 17 8 -0.000093817 0.000050016 -0.000005454 18 8 -0.000178390 0.000124480 -0.000211238 19 6 -0.000005709 -0.000016087 0.000114020 20 1 0.000006349 -0.000009037 0.000012380 21 1 -0.000004454 0.000001656 0.000015679 22 1 -0.000001253 0.000001639 0.000012588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272078 RMS 0.000079945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 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 19 Maximum DWI gradient std dev = 0.023593468 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 171 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 30.09051 # OF POINTS ALONG THE PATH = 218 # 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 1.990174 1.137534 -0.858083 2 6 0 1.112892 2.053428 -0.434707 3 6 0 -0.121740 1.740691 0.299895 4 6 0 -1.055448 0.910887 -0.176300 5 6 0 1.796226 -0.318563 -0.661571 6 1 0 2.922681 1.402216 -1.365136 7 1 0 1.290123 3.124036 -0.601582 8 1 0 -0.223648 2.234688 1.276051 9 8 0 0.933828 -1.045629 -1.103764 10 8 0 2.802125 -0.790716 0.146299 11 6 0 2.764411 -2.204803 0.482995 12 1 0 3.719454 -2.349614 1.000494 13 1 0 1.911546 -2.392902 1.142054 14 1 0 2.696099 -2.807341 -0.428404 15 1 0 -0.965382 0.440260 -1.162656 16 6 0 -2.259340 0.565448 0.616262 17 8 0 -2.772564 -0.712635 0.508601 18 8 0 -2.853129 1.288030 1.382807 19 6 0 -2.149830 -1.686973 -0.362578 20 1 0 -2.393074 -1.449949 -1.402259 21 1 0 -1.065321 -1.735936 -0.204352 22 1 0 -2.635532 -2.620282 -0.049461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337061 0.000000 3 C 2.482920 1.470292 0.000000 4 C 3.129219 2.464522 1.336842 0.000000 5 C 1.482042 2.478861 2.973808 3.143101 0.000000 6 H 1.093951 2.136612 3.486458 4.180938 2.173703 7 H 2.121805 1.097935 2.172478 3.252783 3.480119 8 H 3.264855 2.178505 1.098771 2.133931 3.788583 9 O 2.437709 3.175509 3.293640 2.940301 1.211565 10 O 2.320818 3.358605 3.870478 4.228522 1.373833 11 C 3.683632 4.658564 4.891862 4.973280 2.409422 12 H 4.313341 5.314202 5.654750 5.900458 3.253680 13 H 4.058412 4.784754 4.682956 4.632077 2.751227 14 H 4.030507 5.112109 5.399558 5.287994 2.656719 15 H 3.051928 2.729733 2.131175 1.096586 2.907469 16 C 4.534241 3.832827 2.459801 1.482174 4.343035 17 O 5.289104 4.861862 3.617905 2.460366 4.732699 18 O 5.338709 4.429279 2.972892 2.409296 5.327018 19 C 5.036169 4.963986 4.037437 2.825110 4.187279 20 H 5.118989 5.049911 4.270418 2.977543 4.402145 21 H 4.245025 4.376865 3.637519 2.646990 3.225902 22 H 6.014333 6.003554 5.045720 3.870647 5.031209 6 7 8 9 10 6 H 0.000000 7 H 2.492574 0.000000 8 H 4.191451 2.570593 0.000000 9 O 3.164774 4.214884 4.214707 0.000000 10 O 2.666068 4.262718 4.425462 2.262337 0.000000 11 C 4.056011 5.634391 5.409853 2.685613 1.454107 12 H 4.506360 6.199124 6.053083 3.726659 2.000326 13 H 4.659541 5.819196 5.098196 2.795492 2.086063 14 H 4.318469 6.098196 6.070597 2.581731 2.099596 15 H 4.010410 3.550318 3.117279 2.412123 4.174060 16 C 5.610656 4.541829 2.713987 3.968676 5.261034 17 O 6.357617 5.697191 3.971482 4.055607 5.586995 18 O 6.397203 4.947248 2.796735 5.096081 6.150775 19 C 6.023170 5.919139 4.666337 3.235681 5.058072 20 H 6.032700 5.926918 5.045423 3.364647 5.461017 21 H 5.205725 5.415278 4.320400 2.298273 3.996690 22 H 6.986073 6.979456 5.580762 4.041215 5.740536 11 12 13 14 15 11 C 0.000000 12 H 1.095848 0.000000 13 H 1.094129 1.813958 0.000000 14 H 1.094700 1.816182 1.803780 0.000000 15 H 4.859617 5.866029 4.649217 4.948988 0.000000 16 C 5.738477 6.662672 5.140485 6.084686 2.203305 17 O 5.734571 6.713267 5.016517 5.930602 2.718120 18 O 6.675799 7.521799 6.025724 7.130671 3.280501 19 C 5.013273 6.061811 4.388284 4.974192 2.562843 20 H 5.542890 6.629149 5.088462 5.356359 2.380883 21 H 3.919072 4.972155 3.332589 3.917446 2.379950 22 H 5.442014 6.446822 4.706095 5.348353 3.659990 16 17 18 19 20 16 C 0.000000 17 O 1.381480 0.000000 18 O 1.209256 2.184809 0.000000 19 C 2.458357 1.447785 3.520176 0.000000 20 H 2.855545 2.083034 3.932527 1.093748 0.000000 21 H 2.719459 2.114267 3.854828 1.097084 1.810994 22 H 3.276215 1.992317 4.168170 1.097732 1.805139 21 22 21 H 0.000000 22 H 1.808763 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3561684 0.5777092 0.4562896 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9316117933 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000311 -0.000166 0.000017 Rot= 1.000000 -0.000042 -0.000060 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217551215901 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.00D-07 Max=8.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.67D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.63D-08 Max=2.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.94D-08 NDo= 69 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 0.000009730 -0.000012888 0.000101891 2 6 -0.000014376 -0.000016847 0.000070945 3 6 -0.000045709 -0.000002138 0.000018793 4 6 -0.000037630 -0.000000618 -0.000002756 5 6 0.000026150 -0.000036856 0.000078207 6 1 0.000001472 0.000000570 0.000012876 7 1 -0.000000329 -0.000001391 0.000007033 8 1 -0.000007079 0.000001282 -0.000000733 9 8 -0.000045586 0.000029360 0.000270341 10 8 0.000199035 -0.000074079 -0.000191349 11 6 0.000221432 -0.000077357 -0.000197749 12 1 0.000012725 -0.000005334 -0.000036988 13 1 0.000037267 -0.000008603 -0.000014124 14 1 0.000007186 0.000002549 -0.000008586 15 1 -0.000000164 -0.000002286 0.000002894 16 6 -0.000090286 0.000053760 -0.000048965 17 8 -0.000092825 0.000049508 -0.000005681 18 8 -0.000175302 0.000122291 -0.000209309 19 6 -0.000006146 -0.000015420 0.000112936 20 1 0.000006259 -0.000008888 0.000012379 21 1 -0.000004514 0.000001692 0.000015508 22 1 -0.000001307 0.000001693 0.000012435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270341 RMS 0.000078957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 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 19 Maximum DWI gradient std dev = 0.024041858 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 172 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 30.26649 # OF POINTS ALONG THE PATH = 219 # 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 1.990558 1.137137 -0.853728 2 6 0 1.112302 2.052723 -0.431649 3 6 0 -0.123744 1.740580 0.300733 4 6 0 -1.056974 0.910857 -0.176492 5 6 0 1.797349 -0.319115 -0.658419 6 1 0 2.923977 1.402648 -1.358782 7 1 0 1.290030 3.123390 -0.597991 8 1 0 -0.227440 2.235530 1.276230 9 8 0 0.931487 -1.045234 -1.095443 10 8 0 2.809386 -0.793241 0.140660 11 6 0 2.774018 -2.208086 0.474369 12 1 0 3.732553 -2.354014 0.985048 13 1 0 1.925634 -2.397842 1.138716 14 1 0 2.699584 -2.808479 -0.437967 15 1 0 -0.965131 0.438818 -1.162025 16 6 0 -2.262991 0.567496 0.613820 17 8 0 -2.775716 -0.710958 0.508543 18 8 0 -2.859115 1.292374 1.376379 19 6 0 -2.150047 -1.687834 -0.357690 20 1 0 -2.390376 -1.454227 -1.398818 21 1 0 -1.065962 -1.735722 -0.196214 22 1 0 -2.636199 -2.620353 -0.042958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337079 0.000000 3 C 2.483384 1.470246 0.000000 4 C 3.130064 2.464695 1.336826 0.000000 5 C 1.481940 2.479179 2.975384 3.145194 0.000000 6 H 1.094005 2.136432 3.486659 4.181823 2.173538 7 H 2.121636 1.097991 2.172239 3.252905 3.480210 8 H 3.265380 2.178343 1.098783 2.133844 3.790627 9 O 2.437786 3.173429 3.289921 2.936791 1.211592 10 O 2.320700 3.362610 3.879320 4.237131 1.373878 11 C 3.683500 4.662260 4.900932 4.982763 2.409420 12 H 4.313210 5.319030 5.666128 5.911694 3.253738 13 H 4.058341 4.789059 4.693474 4.644698 2.750864 14 H 4.030319 5.113785 5.404701 5.292784 2.656984 15 H 3.052669 2.730176 2.131238 1.096599 2.908500 16 C 4.535512 3.832950 2.459782 1.482217 4.346381 17 O 5.290426 4.861952 3.617483 2.460413 4.735849 18 O 5.340113 4.429362 2.973241 2.409289 5.331037 19 C 5.036975 4.963884 4.036514 2.825037 4.188766 20 H 5.119070 5.050036 4.269998 2.977526 4.401558 21 H 4.245935 4.376366 3.635850 2.646668 3.227841 22 H 6.015227 6.003330 5.044629 3.870558 5.032974 6 7 8 9 10 6 H 0.000000 7 H 2.491895 0.000000 8 H 4.191469 2.569770 0.000000 9 O 3.167252 4.213482 4.210862 0.000000 10 O 2.661463 4.265448 4.436811 2.262290 0.000000 11 C 4.052201 5.637093 5.421943 2.685416 1.454097 12 H 4.501093 6.202732 6.068793 3.726569 2.000310 13 H 4.655954 5.822727 5.111045 2.794520 2.086115 14 H 4.316462 6.099141 6.078485 2.582146 2.099535 15 H 4.011588 3.551170 3.117283 2.409150 4.178748 16 C 5.611887 4.541479 2.713778 3.965750 5.272996 17 O 6.359303 5.697098 3.970497 4.053131 5.597810 18 O 6.398236 4.946328 2.797371 5.093425 6.165119 19 C 6.024863 5.919437 4.664643 3.233120 5.064052 20 H 6.033712 5.928008 5.044649 3.360668 5.463005 21 H 5.207739 5.415080 4.317645 2.296779 4.002509 22 H 6.987952 6.979535 5.578707 4.039444 5.746864 11 12 13 14 15 11 C 0.000000 12 H 1.095845 0.000000 13 H 1.094129 1.813971 0.000000 14 H 1.094700 1.816187 1.803759 0.000000 15 H 4.864681 5.871803 4.657958 4.949681 0.000000 16 C 5.752805 6.679788 5.158810 6.093490 2.203321 17 O 5.748227 6.729358 5.034421 5.939225 2.718640 18 O 6.693208 7.543167 6.047148 7.141987 3.280126 19 C 5.020896 6.070562 4.399377 4.978073 2.563909 20 H 5.545097 6.631945 5.094844 5.353964 2.381389 21 H 3.926609 4.980303 3.342168 3.922830 2.381509 22 H 5.450508 6.456681 4.717646 5.353691 3.661052 16 17 18 19 20 16 C 0.000000 17 O 1.381454 0.000000 18 O 1.209259 2.184819 0.000000 19 C 2.458272 1.447794 3.520143 0.000000 20 H 2.855574 2.083017 3.932588 1.093745 0.000000 21 H 2.719163 2.114257 3.854583 1.097090 1.810958 22 H 3.276129 1.992337 4.168170 1.097721 1.805169 21 22 21 H 0.000000 22 H 1.808784 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3593297 0.5764777 0.4550926 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8578677587 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000309 -0.000165 0.000017 Rot= 1.000000 -0.000042 -0.000060 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217582524767 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=8.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.67D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.63D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.94D-08 NDo= 69 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 0.000009629 -0.000012972 0.000100819 2 6 -0.000014168 -0.000016895 0.000070299 3 6 -0.000044952 -0.000002435 0.000018785 4 6 -0.000037102 -0.000000707 -0.000002602 5 6 0.000026155 -0.000036888 0.000077570 6 1 0.000001428 0.000000550 0.000012715 7 1 -0.000000335 -0.000001395 0.000006964 8 1 -0.000006954 0.000001218 -0.000000701 9 8 -0.000042591 0.000028039 0.000268466 10 8 0.000194629 -0.000072065 -0.000189960 11 6 0.000217562 -0.000075487 -0.000196097 12 1 0.000012080 -0.000005057 -0.000036784 13 1 0.000037017 -0.000008377 -0.000014272 14 1 0.000007006 0.000002654 -0.000008226 15 1 -0.000000184 -0.000002239 0.000002875 16 6 -0.000089052 0.000053055 -0.000048455 17 8 -0.000091729 0.000048957 -0.000005874 18 8 -0.000172232 0.000120087 -0.000207397 19 6 -0.000006471 -0.000014773 0.000111870 20 1 0.000006178 -0.000008743 0.000012382 21 1 -0.000004565 0.000001730 0.000015337 22 1 -0.000001348 0.000001744 0.000012287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268466 RMS 0.000077953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 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 19 Maximum DWI gradient std dev = 0.024509625 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 173 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 30.44247 # OF POINTS ALONG THE PATH = 220 # 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 1.990942 1.136733 -0.849364 2 6 0 1.111713 2.052007 -0.428581 3 6 0 -0.125739 1.740455 0.301582 4 6 0 -1.058497 0.910822 -0.176681 5 6 0 1.798483 -0.319675 -0.655252 6 1 0 2.925263 1.403074 -1.352426 7 1 0 1.289933 3.122733 -0.594388 8 1 0 -0.231216 2.236347 1.276423 9 8 0 0.929210 -1.044874 -1.087072 10 8 0 2.816599 -0.795735 0.134987 11 6 0 2.783578 -2.211329 0.465702 12 1 0 3.745579 -2.358349 0.969499 13 1 0 1.939738 -2.402749 1.135337 14 1 0 2.702981 -2.809583 -0.447515 15 1 0 -0.964885 0.437383 -1.161389 16 6 0 -2.266633 0.569538 0.611371 17 8 0 -2.778873 -0.709277 0.508478 18 8 0 -2.865079 1.296703 1.369928 19 6 0 -2.150277 -1.688678 -0.352784 20 1 0 -2.387678 -1.458494 -1.395343 21 1 0 -1.066630 -1.735487 -0.188051 22 1 0 -2.636892 -2.620399 -0.036442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337098 0.000000 3 C 2.483848 1.470201 0.000000 4 C 3.130913 2.464866 1.336810 0.000000 5 C 1.481838 2.479498 2.976961 3.147298 0.000000 6 H 1.094058 2.136251 3.486859 4.182706 2.173373 7 H 2.121467 1.098047 2.172000 3.253021 3.480302 8 H 3.265901 2.178182 1.098795 2.133758 3.792664 9 O 2.437865 3.171371 3.286234 2.933349 1.211618 10 O 2.320580 3.366583 3.888106 4.245685 1.373925 11 C 3.683366 4.665931 4.909955 4.992196 2.409420 12 H 4.313075 5.323826 5.677448 5.922867 3.253796 13 H 4.058275 4.793362 4.703986 4.657312 2.750520 14 H 4.030123 5.115423 5.409774 5.297498 2.657238 15 H 3.053418 2.730619 2.131301 1.096612 2.909556 16 C 4.536783 3.833071 2.459764 1.482260 4.349736 17 O 5.291750 4.862039 3.617058 2.460459 4.739013 18 O 5.341516 4.429446 2.973594 2.409283 5.335058 19 C 5.037781 4.963774 4.035580 2.824960 4.190270 20 H 5.119141 5.050147 4.269566 2.977502 4.400975 21 H 4.246850 4.375860 3.634170 2.646347 3.229811 22 H 6.016122 6.003098 5.043530 3.870468 5.034760 6 7 8 9 10 6 H 0.000000 7 H 2.491215 0.000000 8 H 4.191485 2.568951 0.000000 9 O 3.169714 4.212102 4.207031 0.000000 10 O 2.656872 4.268148 4.448098 2.262242 0.000000 11 C 4.048404 5.639768 5.433974 2.685220 1.454087 12 H 4.495838 6.206304 6.084434 3.726478 2.000294 13 H 4.652367 5.826247 5.123882 2.793581 2.086164 14 H 4.314482 6.100053 6.086287 2.582537 2.099477 15 H 4.012768 3.552013 3.117286 2.406285 4.183396 16 C 5.613115 4.541125 2.713572 3.962884 5.284900 17 O 6.360987 5.696999 3.969509 4.050715 5.608590 18 O 6.399265 4.945407 2.798019 5.090822 6.179389 19 C 6.026552 5.919721 4.662933 3.230620 5.070023 20 H 6.034712 5.929080 5.043859 3.356763 5.464948 21 H 5.209755 5.414869 4.314867 2.295336 4.008362 22 H 6.989829 6.979600 5.576637 4.037720 5.753204 11 12 13 14 15 11 C 0.000000 12 H 1.095843 0.000000 13 H 1.094129 1.813983 0.000000 14 H 1.094701 1.816191 1.803739 0.000000 15 H 4.869710 5.877523 4.666706 4.950318 0.000000 16 C 5.767068 6.696826 5.177122 6.102194 2.203336 17 O 5.761844 6.745403 5.052335 5.947767 2.719162 18 O 6.710532 7.564427 6.068546 7.153180 3.279746 19 C 5.028520 6.079311 4.410514 4.981919 2.564983 20 H 5.547264 6.634686 5.101224 5.351507 2.381895 21 H 3.934199 4.988511 3.351842 3.928228 2.383088 22 H 5.459028 6.466570 4.729268 5.359013 3.662123 16 17 18 19 20 16 C 0.000000 17 O 1.381428 0.000000 18 O 1.209262 2.184830 0.000000 19 C 2.458186 1.447803 3.520111 0.000000 20 H 2.855603 2.083002 3.932651 1.093742 0.000000 21 H 2.718865 2.114246 3.854335 1.097096 1.810923 22 H 3.276042 1.992357 4.168169 1.097711 1.805198 21 22 21 H 0.000000 22 H 1.808805 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3625183 0.5752482 0.4539028 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7844010838 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000307 -0.000163 0.000017 Rot= 1.000000 -0.000043 -0.000060 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217613428629 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=8.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.95D-08 NDo= 69 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 0.000009532 -0.000013042 0.000099728 2 6 -0.000013944 -0.000016924 0.000069651 3 6 -0.000044186 -0.000002722 0.000018779 4 6 -0.000036559 -0.000000773 -0.000002449 5 6 0.000026129 -0.000036911 0.000076895 6 1 0.000001385 0.000000530 0.000012553 7 1 -0.000000338 -0.000001396 0.000006895 8 1 -0.000006828 0.000001153 -0.000000668 9 8 -0.000039666 0.000026780 0.000266451 10 8 0.000190159 -0.000070082 -0.000188502 11 6 0.000213606 -0.000073641 -0.000194383 12 1 0.000011422 -0.000004785 -0.000036568 13 1 0.000036754 -0.000008152 -0.000014422 14 1 0.000006825 0.000002757 -0.000007861 15 1 -0.000000202 -0.000002189 0.000002854 16 6 -0.000087806 0.000052351 -0.000047938 17 8 -0.000090533 0.000048367 -0.000006036 18 8 -0.000169175 0.000117866 -0.000205499 19 6 -0.000006690 -0.000014147 0.000110824 20 1 0.000006102 -0.000008602 0.000012389 21 1 -0.000004609 0.000001769 0.000015164 22 1 -0.000001376 0.000001793 0.000012142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266451 RMS 0.000076934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 21 Maximum DWI gradient std dev = 0.025000496 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 174 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 30.61844 # OF POINTS ALONG THE PATH = 221 # 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 1.991327 1.136320 -0.844991 2 6 0 1.111127 2.051281 -0.425499 3 6 0 -0.127727 1.740316 0.302443 4 6 0 -1.060015 0.910784 -0.176865 5 6 0 1.799629 -0.320242 -0.652071 6 1 0 2.926539 1.403496 -1.346067 7 1 0 1.289833 3.122066 -0.590772 8 1 0 -0.234975 2.237138 1.276630 9 8 0 0.926995 -1.044549 -1.078653 10 8 0 2.823764 -0.798197 0.129280 11 6 0 2.793088 -2.214530 0.456994 12 1 0 3.758528 -2.362622 0.953846 13 1 0 1.953854 -2.407624 1.131918 14 1 0 2.706288 -2.810653 -0.457049 15 1 0 -0.964645 0.435958 -1.160749 16 6 0 -2.270268 0.571575 0.608913 17 8 0 -2.782032 -0.707592 0.508408 18 8 0 -2.871023 1.301017 1.363452 19 6 0 -2.150518 -1.689508 -0.347858 20 1 0 -2.384974 -1.462754 -1.391830 21 1 0 -1.067320 -1.735230 -0.179863 22 1 0 -2.637606 -2.620423 -0.029910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337116 0.000000 3 C 2.484311 1.470156 0.000000 4 C 3.131763 2.465037 1.336794 0.000000 5 C 1.481735 2.479818 2.978540 3.149414 0.000000 6 H 1.094113 2.136069 3.487058 4.183588 2.173208 7 H 2.121299 1.098103 2.171760 3.253133 3.480393 8 H 3.266419 2.178021 1.098806 2.133672 3.794693 9 O 2.437947 3.169334 3.282581 2.929975 1.211644 10 O 2.320455 3.370525 3.896836 4.254183 1.373974 11 C 3.683230 4.669576 4.918928 5.001576 2.409422 12 H 4.312935 5.328590 5.688708 5.933974 3.253854 13 H 4.058215 4.797663 4.714490 4.669919 2.750193 14 H 4.029921 5.117024 5.414774 5.302134 2.657481 15 H 3.054174 2.731060 2.131364 1.096624 2.910636 16 C 4.538057 3.833193 2.459748 1.482303 4.353099 17 O 5.293076 4.862124 3.616630 2.460505 4.742190 18 O 5.342920 4.429533 2.973953 2.409276 5.339083 19 C 5.038583 4.963654 4.034634 2.824882 4.191789 20 H 5.119201 5.050243 4.269119 2.977472 4.400395 21 H 4.247766 4.375344 3.632475 2.646026 3.231805 22 H 6.017016 6.002858 5.042419 3.870376 5.036562 6 7 8 9 10 6 H 0.000000 7 H 2.490534 0.000000 8 H 4.191499 2.568137 0.000000 9 O 3.172161 4.210743 4.203213 0.000000 10 O 2.652294 4.270818 4.459322 2.262194 0.000000 11 C 4.044620 5.642415 5.445945 2.685027 1.454076 12 H 4.490595 6.209839 6.100004 3.726385 2.000279 13 H 4.648780 5.829756 5.136704 2.792675 2.086211 14 H 4.312530 6.100932 6.094002 2.582905 2.099419 15 H 4.013949 3.552847 3.117289 2.403527 4.188002 16 C 5.614342 4.540767 2.713367 3.960079 5.296742 17 O 6.362669 5.696891 3.968514 4.048356 5.619332 18 O 6.400291 4.944486 2.798681 5.088271 6.193584 19 C 6.028234 5.919989 4.661204 3.228177 5.075981 20 H 6.035698 5.930133 5.043053 3.352927 5.466842 21 H 5.211770 5.414641 4.312062 2.293939 4.014242 22 H 6.991702 6.979650 5.574548 4.036040 5.759549 11 12 13 14 15 11 C 0.000000 12 H 1.095841 0.000000 13 H 1.094130 1.813996 0.000000 14 H 1.094701 1.816195 1.803719 0.000000 15 H 4.874704 5.883190 4.675459 4.950901 0.000000 16 C 5.781265 6.713782 5.195418 6.110797 2.203349 17 O 5.775419 6.761394 5.070255 5.956225 2.719686 18 O 6.727770 7.585577 6.089916 7.164248 3.279359 19 C 5.036137 6.088049 4.421686 4.985725 2.566066 20 H 5.549382 6.637362 5.107594 5.348981 2.382402 21 H 3.941835 4.996772 3.361604 3.933635 2.384688 22 H 5.467564 6.476478 4.740953 5.364311 3.663203 16 17 18 19 20 16 C 0.000000 17 O 1.381403 0.000000 18 O 1.209265 2.184841 0.000000 19 C 2.458099 1.447812 3.520078 0.000000 20 H 2.855631 2.082986 3.932716 1.093739 0.000000 21 H 2.718566 2.114235 3.854084 1.097101 1.810889 22 H 3.275955 1.992377 4.168169 1.097701 1.805227 21 22 21 H 0.000000 22 H 1.808825 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3657334 0.5740213 0.4527204 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7112484266 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000305 -0.000161 0.000017 Rot= 1.000000 -0.000043 -0.000061 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217643920899 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=8.45D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.95D-08 NDo= 69 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 0.000009435 -0.000013098 0.000098619 2 6 -0.000013708 -0.000016934 0.000069003 3 6 -0.000043403 -0.000002992 0.000018774 4 6 -0.000036004 -0.000000826 -0.000002300 5 6 0.000026071 -0.000036919 0.000076181 6 1 0.000001342 0.000000510 0.000012388 7 1 -0.000000340 -0.000001397 0.000006829 8 1 -0.000006700 0.000001090 -0.000000634 9 8 -0.000036806 0.000025579 0.000264291 10 8 0.000185630 -0.000068127 -0.000186969 11 6 0.000209562 -0.000071823 -0.000192612 12 1 0.000010755 -0.000004518 -0.000036337 13 1 0.000036475 -0.000007924 -0.000014570 14 1 0.000006643 0.000002856 -0.000007492 15 1 -0.000000219 -0.000002138 0.000002831 16 6 -0.000086546 0.000051647 -0.000047410 17 8 -0.000089241 0.000047739 -0.000006165 18 8 -0.000166132 0.000115629 -0.000203614 19 6 -0.000006811 -0.000013542 0.000109796 20 1 0.000006034 -0.000008464 0.000012399 21 1 -0.000004645 0.000001812 0.000014991 22 1 -0.000001393 0.000001840 0.000012000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264291 RMS 0.000075899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 21 Maximum DWI gradient std dev = 0.025510258 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 175 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 30.79442 # OF POINTS ALONG THE PATH = 222 # 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 1.991712 1.135899 -0.840607 2 6 0 1.110543 2.050546 -0.422405 3 6 0 -0.129706 1.740164 0.303315 4 6 0 -1.061528 0.910743 -0.177046 5 6 0 1.800784 -0.320817 -0.648877 6 1 0 2.927806 1.403913 -1.339704 7 1 0 1.289732 3.121390 -0.587141 8 1 0 -0.238717 2.237903 1.276851 9 8 0 0.924842 -1.044257 -1.070186 10 8 0 2.830877 -0.800629 0.123540 11 6 0 2.802544 -2.217692 0.448245 12 1 0 3.771395 -2.366833 0.938088 13 1 0 1.967980 -2.412465 1.128456 14 1 0 2.709499 -2.811689 -0.466568 15 1 0 -0.964409 0.434542 -1.160106 16 6 0 -2.273893 0.573607 0.606447 17 8 0 -2.785190 -0.705906 0.508334 18 8 0 -2.876949 1.305317 1.356948 19 6 0 -2.150766 -1.690323 -0.342909 20 1 0 -2.382262 -1.467008 -1.388279 21 1 0 -1.068028 -1.734948 -0.171647 22 1 0 -2.638335 -2.620425 -0.023359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337135 0.000000 3 C 2.484775 1.470110 0.000000 4 C 3.132615 2.465206 1.336779 0.000000 5 C 1.481632 2.480138 2.980118 3.151538 0.000000 6 H 1.094167 2.135888 3.487256 4.184468 2.173042 7 H 2.121130 1.098160 2.171521 3.253239 3.480485 8 H 3.266934 2.177860 1.098818 2.133586 3.796715 9 O 2.438032 3.167319 3.278960 2.926669 1.211669 10 O 2.320328 3.374434 3.905509 4.262624 1.374023 11 C 3.683091 4.673195 4.927851 5.010902 2.409426 12 H 4.312790 5.333320 5.699907 5.945012 3.253913 13 H 4.058160 4.801962 4.724984 4.682517 2.749884 14 H 4.029711 5.118587 5.419702 5.306690 2.657714 15 H 3.054936 2.731501 2.131426 1.096634 2.911738 16 C 4.539331 3.833313 2.459732 1.482346 4.356470 17 O 5.294400 4.862204 3.616197 2.460550 4.745376 18 O 5.344324 4.429622 2.974319 2.409269 5.343111 19 C 5.039380 4.963522 4.033674 2.824800 4.193318 20 H 5.119249 5.050325 4.268659 2.977436 4.399812 21 H 4.248680 4.374816 3.630763 2.645704 3.233821 22 H 6.017906 6.002607 5.041296 3.870282 5.038378 6 7 8 9 10 6 H 0.000000 7 H 2.489852 0.000000 8 H 4.191511 2.567328 0.000000 9 O 3.174593 4.209405 4.199409 0.000000 10 O 2.647732 4.273456 4.470482 2.262147 0.000000 11 C 4.040851 5.645035 5.457855 2.684836 1.454064 12 H 4.485366 6.213337 6.115501 3.726290 2.000264 13 H 4.645194 5.833254 5.149511 2.791802 2.086256 14 H 4.310606 6.101778 6.101628 2.583248 2.099362 15 H 4.015131 3.553673 3.117291 2.400876 4.192565 16 C 5.615566 4.540405 2.713166 3.957334 5.308522 17 O 6.364346 5.696775 3.967513 4.046053 5.630031 18 O 6.401315 4.943565 2.799357 5.085774 6.207703 19 C 6.029908 5.920242 4.659455 3.225787 5.081919 20 H 6.036669 5.931168 5.042229 3.349155 5.468682 21 H 5.213780 5.414397 4.309229 2.292588 4.020143 22 H 6.993567 6.979685 5.572438 4.034400 5.765893 11 12 13 14 15 11 C 0.000000 12 H 1.095838 0.000000 13 H 1.094130 1.814008 0.000000 14 H 1.094702 1.816199 1.803699 0.000000 15 H 4.879659 5.888800 4.684216 4.951425 0.000000 16 C 5.795394 6.730652 5.213695 6.119296 2.203360 17 O 5.788944 6.777328 5.088175 5.964592 2.720212 18 O 6.744922 7.606616 6.111256 7.175190 3.278966 19 C 5.043741 6.096770 4.432886 4.989482 2.567159 20 H 5.551447 6.639967 5.113947 5.346377 2.382910 21 H 3.949511 5.005078 3.371445 3.939043 2.386310 22 H 5.476109 6.486395 4.752690 5.369576 3.664293 16 17 18 19 20 16 C 0.000000 17 O 1.381377 0.000000 18 O 1.209267 2.184853 0.000000 19 C 2.458011 1.447821 3.520045 0.000000 20 H 2.855658 2.082970 3.932782 1.093736 0.000000 21 H 2.718266 2.114225 3.853831 1.097107 1.810855 22 H 3.275868 1.992397 4.168169 1.097691 1.805256 21 22 21 H 0.000000 22 H 1.808845 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3689745 0.5727974 0.4515457 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6384450479 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000303 -0.000160 0.000017 Rot= 1.000000 -0.000043 -0.000061 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217673994952 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=8.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.69D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.95D-08 NDo= 69 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 0.000009342 -0.000013141 0.000097486 2 6 -0.000013458 -0.000016925 0.000068354 3 6 -0.000042614 -0.000003248 0.000018769 4 6 -0.000035433 -0.000000862 -0.000002152 5 6 0.000025985 -0.000036910 0.000075429 6 1 0.000001300 0.000000491 0.000012223 7 1 -0.000000339 -0.000001396 0.000006764 8 1 -0.000006572 0.000001026 -0.000000599 9 8 -0.000034011 0.000024437 0.000261985 10 8 0.000181046 -0.000066204 -0.000185365 11 6 0.000205436 -0.000070030 -0.000190777 12 1 0.000010077 -0.000004255 -0.000036092 13 1 0.000036184 -0.000007698 -0.000014719 14 1 0.000006460 0.000002956 -0.000007117 15 1 -0.000000235 -0.000002085 0.000002807 16 6 -0.000085273 0.000050940 -0.000046869 17 8 -0.000087859 0.000047074 -0.000006264 18 8 -0.000163096 0.000113375 -0.000201740 19 6 -0.000006839 -0.000012956 0.000108783 20 1 0.000005971 -0.000008329 0.000012414 21 1 -0.000004675 0.000001855 0.000014817 22 1 -0.000001398 0.000001885 0.000011862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261985 RMS 0.000074847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 21 Maximum DWI gradient std dev = 0.026044393 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 176 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 30.97040 # OF POINTS ALONG THE PATH = 223 # 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 1.992097 1.135471 -0.836213 2 6 0 1.109963 2.049800 -0.419295 3 6 0 -0.131676 1.739998 0.304200 4 6 0 -1.063035 0.910699 -0.177222 5 6 0 1.801950 -0.321398 -0.645671 6 1 0 2.929064 1.404326 -1.333338 7 1 0 1.289631 3.120705 -0.583493 8 1 0 -0.242442 2.238642 1.277088 9 8 0 0.922750 -1.043998 -1.061674 10 8 0 2.837938 -0.803031 0.117767 11 6 0 2.811943 -2.220814 0.439454 12 1 0 3.784176 -2.370983 0.922227 13 1 0 1.982113 -2.417275 1.124951 14 1 0 2.712614 -2.812692 -0.476072 15 1 0 -0.964178 0.433138 -1.159460 16 6 0 -2.277510 0.575634 0.603971 17 8 0 -2.788345 -0.704217 0.508255 18 8 0 -2.882856 1.309603 1.350415 19 6 0 -2.151016 -1.691125 -0.337935 20 1 0 -2.379538 -1.471259 -1.384686 21 1 0 -1.068750 -1.734641 -0.163399 22 1 0 -2.639074 -2.620406 -0.016784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337154 0.000000 3 C 2.485239 1.470065 0.000000 4 C 3.133469 2.465375 1.336763 0.000000 5 C 1.481529 2.480459 2.981698 3.153672 0.000000 6 H 1.094222 2.135706 3.487454 4.185347 2.172877 7 H 2.120963 1.098216 2.171282 3.253340 3.480576 8 H 3.267445 2.177700 1.098829 2.133501 3.798730 9 O 2.438119 3.165326 3.275373 2.923430 1.211694 10 O 2.320196 3.378310 3.914123 4.271005 1.374074 11 C 3.682950 4.676787 4.936722 5.020172 2.409432 12 H 4.312641 5.338017 5.711044 5.955979 3.253970 13 H 4.058111 4.806257 4.735468 4.695103 2.749593 14 H 4.029495 5.120112 5.424555 5.311165 2.657935 15 H 3.055703 2.731941 2.131488 1.096644 2.912862 16 C 4.540605 3.833434 2.459717 1.482390 4.359847 17 O 5.295723 4.862280 3.615759 2.460595 4.748568 18 O 5.345730 4.429714 2.974692 2.409263 5.347142 19 C 5.040170 4.963378 4.032700 2.824715 4.194853 20 H 5.119283 5.050391 4.268183 2.977393 4.399222 21 H 4.249589 4.374274 3.629032 2.645382 3.235855 22 H 6.018789 6.002343 5.040159 3.870186 5.040201 6 7 8 9 10 6 H 0.000000 7 H 2.489170 0.000000 8 H 4.191522 2.566524 0.000000 9 O 3.177009 4.208089 4.195618 0.000000 10 O 2.643185 4.276064 4.481578 2.262100 0.000000 11 C 4.037096 5.647626 5.469703 2.684648 1.454052 12 H 4.480150 6.216799 6.130924 3.726193 2.000249 13 H 4.641608 5.836740 5.162301 2.790962 2.086298 14 H 4.308711 6.102591 6.109165 2.583567 2.099307 15 H 4.016313 3.554491 3.117293 2.398330 4.197083 16 C 5.616788 4.540039 2.712967 3.954649 5.320237 17 O 6.366018 5.696651 3.966504 4.043805 5.640684 18 O 6.402337 4.942645 2.800050 5.083331 6.221746 19 C 6.031571 5.920477 4.657684 3.223446 5.087833 20 H 6.037622 5.932187 5.041388 3.345443 5.470462 21 H 5.215782 5.414132 4.306364 2.291278 4.026061 22 H 6.995423 6.979702 5.570305 4.032796 5.772228 11 12 13 14 15 11 C 0.000000 12 H 1.095836 0.000000 13 H 1.094130 1.814021 0.000000 14 H 1.094703 1.816203 1.803680 0.000000 15 H 4.884575 5.894351 4.692975 4.951891 0.000000 16 C 5.809451 6.747435 5.231951 6.127689 2.203369 17 O 5.802416 6.793196 5.106090 5.972865 2.720742 18 O 6.761984 7.627541 6.132567 7.186004 3.278565 19 C 5.051323 6.105466 4.444107 4.993184 2.568264 20 H 5.553449 6.642493 5.120276 5.343690 2.383421 21 H 3.957218 5.013422 3.381361 3.944447 2.387957 22 H 5.484653 6.496314 4.764472 5.374800 3.665394 16 17 18 19 20 16 C 0.000000 17 O 1.381352 0.000000 18 O 1.209270 2.184866 0.000000 19 C 2.457922 1.447830 3.520012 0.000000 20 H 2.855685 2.082955 3.932849 1.093732 0.000000 21 H 2.717964 2.114214 3.853575 1.097113 1.810822 22 H 3.275780 1.992418 4.168169 1.097681 1.805285 21 22 21 H 0.000000 22 H 1.808865 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3722409 0.5715774 0.4503788 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5660255567 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000301 -0.000158 0.000017 Rot= 1.000000 -0.000043 -0.000061 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217703644141 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.87D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.08D-07 Max=8.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.69D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.95D-08 NDo= 69 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 0.000009252 -0.000013173 0.000096340 2 6 -0.000013198 -0.000016896 0.000067700 3 6 -0.000041809 -0.000003492 0.000018766 4 6 -0.000034852 -0.000000884 -0.000002006 5 6 0.000025871 -0.000036883 0.000074642 6 1 0.000001258 0.000000474 0.000012054 7 1 -0.000000337 -0.000001394 0.000006700 8 1 -0.000006443 0.000000964 -0.000000564 9 8 -0.000031278 0.000023353 0.000259531 10 8 0.000176411 -0.000064310 -0.000183686 11 6 0.000201233 -0.000068266 -0.000188880 12 1 0.000009390 -0.000003996 -0.000035833 13 1 0.000035878 -0.000007471 -0.000014867 14 1 0.000006277 0.000003053 -0.000006738 15 1 -0.000000250 -0.000002030 0.000002782 16 6 -0.000083988 0.000050238 -0.000046318 17 8 -0.000086388 0.000046371 -0.000006331 18 8 -0.000160066 0.000111098 -0.000199874 19 6 -0.000006783 -0.000012386 0.000107783 20 1 0.000005913 -0.000008198 0.000012433 21 1 -0.000004697 0.000001900 0.000014642 22 1 -0.000001393 0.000001928 0.000011727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259531 RMS 0.000073780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.026602233 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 177 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 31.14637 # OF POINTS ALONG THE PATH = 224 # 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 1.992484 1.135035 -0.831808 2 6 0 1.109387 2.049046 -0.416171 3 6 0 -0.133637 1.739819 0.305099 4 6 0 -1.064538 0.910653 -0.177396 5 6 0 1.803124 -0.321986 -0.642453 6 1 0 2.930314 1.404734 -1.326966 7 1 0 1.289530 3.120012 -0.579826 8 1 0 -0.246150 2.239354 1.277342 9 8 0 0.920718 -1.043771 -1.053119 10 8 0 2.844945 -0.805403 0.111961 11 6 0 2.821283 -2.223898 0.430622 12 1 0 3.796867 -2.375075 0.906260 13 1 0 1.996250 -2.422052 1.121402 14 1 0 2.715627 -2.813663 -0.485561 15 1 0 -0.963950 0.431745 -1.158810 16 6 0 -2.281118 0.577655 0.601485 17 8 0 -2.791496 -0.702528 0.508173 18 8 0 -2.888747 1.313875 1.343850 19 6 0 -2.151264 -1.691913 -0.332933 20 1 0 -2.376797 -1.475510 -1.381050 21 1 0 -1.069481 -1.734307 -0.155118 22 1 0 -2.639817 -2.620368 -0.010183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337173 0.000000 3 C 2.485702 1.470020 0.000000 4 C 3.134324 2.465542 1.336747 0.000000 5 C 1.481426 2.480780 2.983277 3.155814 0.000000 6 H 1.094277 2.135524 3.487652 4.186223 2.172712 7 H 2.120795 1.098272 2.171043 3.253436 3.480668 8 H 3.267953 2.177540 1.098841 2.133417 3.800737 9 O 2.438208 3.163356 3.271818 2.920257 1.211718 10 O 2.320062 3.382154 3.922679 4.279325 1.374126 11 C 3.682807 4.680352 4.945539 5.029383 2.409441 12 H 4.312488 5.342680 5.722116 5.966873 3.254028 13 H 4.058068 4.810548 4.745940 4.707677 2.749320 14 H 4.029273 5.121598 5.429332 5.315556 2.658144 15 H 3.056476 2.732380 2.131550 1.096652 2.914006 16 C 4.541880 3.833554 2.459704 1.482434 4.363229 17 O 5.297042 4.862351 3.615316 2.460639 4.751766 18 O 5.347138 4.429810 2.975073 2.409256 5.351177 19 C 5.040949 4.963220 4.031711 2.824627 4.196390 20 H 5.119300 5.050442 4.267693 2.977345 4.398623 21 H 4.250490 4.373714 3.627280 2.645059 3.237902 22 H 6.019663 6.002065 5.039006 3.870088 5.042029 6 7 8 9 10 6 H 0.000000 7 H 2.488487 0.000000 8 H 4.191531 2.565724 0.000000 9 O 3.179409 4.206794 4.191842 0.000000 10 O 2.638655 4.278640 4.492607 2.262053 0.000000 11 C 4.033357 5.650189 5.481487 2.684462 1.454040 12 H 4.474949 6.220223 6.146271 3.726094 2.000235 13 H 4.638025 5.840214 5.175073 2.790156 2.086339 14 H 4.306846 6.103371 6.116611 2.583862 2.099253 15 H 4.017496 3.555301 3.117295 2.395890 4.201556 16 C 5.618007 4.539669 2.712770 3.952023 5.331885 17 O 6.367683 5.696518 3.965486 4.041610 5.651285 18 O 6.403357 4.941726 2.800760 5.080942 6.235712 19 C 6.033221 5.920696 4.655890 3.221153 5.093715 20 H 6.038556 5.933189 5.040528 3.341787 5.472176 21 H 5.217774 5.413845 4.303464 2.290008 4.031988 22 H 6.997266 6.979701 5.568148 4.031226 5.778550 11 12 13 14 15 11 C 0.000000 12 H 1.095834 0.000000 13 H 1.094131 1.814033 0.000000 14 H 1.094704 1.816206 1.803661 0.000000 15 H 4.889450 5.899842 4.701735 4.952295 0.000000 16 C 5.823434 6.764126 5.250184 6.135973 2.203375 17 O 5.815828 6.808995 5.123994 5.981037 2.721275 18 O 6.778957 7.648351 6.153847 7.196688 3.278156 19 C 5.058878 6.114129 4.455342 4.996824 2.569380 20 H 5.555382 6.644933 5.126572 5.340912 2.383936 21 H 3.964951 5.021798 3.391343 3.949841 2.389627 22 H 5.493188 6.506223 4.776289 5.379975 3.666507 16 17 18 19 20 16 C 0.000000 17 O 1.381326 0.000000 18 O 1.209272 2.184879 0.000000 19 C 2.457833 1.447840 3.519978 0.000000 20 H 2.855711 2.082940 3.932917 1.093729 0.000000 21 H 2.717661 2.114204 3.853317 1.097119 1.810789 22 H 3.275692 1.992438 4.168170 1.097671 1.805313 21 22 21 H 0.000000 22 H 1.808885 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755321 0.5703616 0.4492202 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4940222596 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000299 -0.000157 0.000017 Rot= 1.000000 -0.000043 -0.000061 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217732861839 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.88D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.10D-07 Max=8.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.69D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.95D-08 NDo= 69 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 0.000009165 -0.000013187 0.000095171 2 6 -0.000012927 -0.000016848 0.000067045 3 6 -0.000040996 -0.000003722 0.000018761 4 6 -0.000034256 -0.000000893 -0.000001863 5 6 0.000025730 -0.000036843 0.000073815 6 1 0.000001218 0.000000454 0.000011886 7 1 -0.000000334 -0.000001391 0.000006636 8 1 -0.000006313 0.000000901 -0.000000528 9 8 -0.000028611 0.000022326 0.000256930 10 8 0.000171729 -0.000062445 -0.000181929 11 6 0.000196955 -0.000066527 -0.000186921 12 1 0.000008692 -0.000003742 -0.000035561 13 1 0.000035560 -0.000007244 -0.000015016 14 1 0.000006095 0.000003150 -0.000006353 15 1 -0.000000264 -0.000001974 0.000002754 16 6 -0.000082691 0.000049530 -0.000045756 17 8 -0.000084838 0.000045634 -0.000006368 18 8 -0.000157041 0.000108803 -0.000198013 19 6 -0.000006643 -0.000011833 0.000106795 20 1 0.000005861 -0.000008068 0.000012455 21 1 -0.000004714 0.000001947 0.000014466 22 1 -0.000001378 0.000001970 0.000011595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256930 RMS 0.000072696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.027187898 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 178 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 31.32235 # OF POINTS ALONG THE PATH = 225 # 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 1.992872 1.134593 -0.827392 2 6 0 1.108815 2.048283 -0.413029 3 6 0 -0.135589 1.739628 0.306011 4 6 0 -1.066034 0.910606 -0.177565 5 6 0 1.804306 -0.322580 -0.639223 6 1 0 2.931555 1.405138 -1.320590 7 1 0 1.289430 3.119310 -0.576139 8 1 0 -0.249840 2.240040 1.277613 9 8 0 0.918744 -1.043574 -1.044523 10 8 0 2.851895 -0.807746 0.106123 11 6 0 2.830559 -2.226944 0.421747 12 1 0 3.809463 -2.379110 0.890190 13 1 0 2.010387 -2.426798 1.117807 14 1 0 2.718537 -2.814602 -0.495033 15 1 0 -0.963724 0.430365 -1.158159 16 6 0 -2.284716 0.579672 0.598988 17 8 0 -2.794639 -0.700839 0.508090 18 8 0 -2.894623 1.318133 1.337251 19 6 0 -2.151508 -1.692690 -0.327902 20 1 0 -2.374037 -1.479763 -1.377367 21 1 0 -1.070220 -1.733946 -0.146802 22 1 0 -2.640560 -2.620313 -0.003551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337193 0.000000 3 C 2.486165 1.469975 0.000000 4 C 3.135179 2.465709 1.336731 0.000000 5 C 1.481323 2.481102 2.984855 3.157962 0.000000 6 H 1.094333 2.135342 3.487849 4.187097 2.172547 7 H 2.120628 1.098328 2.170804 3.253528 3.480760 8 H 3.268458 2.177380 1.098852 2.133333 3.802736 9 O 2.438300 3.161407 3.268298 2.917152 1.211742 10 O 2.319924 3.385964 3.931174 4.287584 1.374179 11 C 3.682661 4.683889 4.954303 5.038534 2.409451 12 H 4.312331 5.347307 5.733123 5.977692 3.254086 13 H 4.058030 4.814836 4.756399 4.720235 2.749065 14 H 4.029044 5.123044 5.434033 5.319862 2.658342 15 H 3.057255 2.732818 2.131612 1.096659 2.915170 16 C 4.543155 3.833673 2.459691 1.482478 4.366615 17 O 5.298357 4.862415 3.614867 2.460682 4.754966 18 O 5.348549 4.429911 2.975463 2.409250 5.355215 19 C 5.041716 4.963046 4.030704 2.824536 4.197926 20 H 5.119299 5.050477 4.267188 2.977291 4.398009 21 H 4.251382 4.373137 3.625505 2.644734 3.239958 22 H 6.020525 6.001772 5.037836 3.869987 5.043857 6 7 8 9 10 6 H 0.000000 7 H 2.487805 0.000000 8 H 4.191539 2.564929 0.000000 9 O 3.181794 4.205520 4.188081 0.000000 10 O 2.634143 4.281186 4.503571 2.262006 0.000000 11 C 4.029634 5.652724 5.493206 2.684278 1.454027 12 H 4.469765 6.223610 6.161541 3.725993 2.000221 13 H 4.634443 5.843676 5.187826 2.789384 2.086377 14 H 4.305012 6.104117 6.123965 2.584131 2.099201 15 H 4.018677 3.556104 3.117296 2.393554 4.205981 16 C 5.619222 4.539295 2.712577 3.949457 5.343465 17 O 6.369341 5.696377 3.964459 4.039466 5.661832 18 O 6.404376 4.940809 2.801489 5.078610 6.249600 19 C 6.034857 5.920897 4.654071 3.218904 5.099563 20 H 6.039469 5.934175 5.039649 3.338182 5.473821 21 H 5.219753 5.413536 4.300528 2.288776 4.037920 22 H 6.999094 6.979681 5.565963 4.029687 5.784850 11 12 13 14 15 11 C 0.000000 12 H 1.095831 0.000000 13 H 1.094131 1.814045 0.000000 14 H 1.094705 1.816209 1.803641 0.000000 15 H 4.894281 5.905270 4.710493 4.952636 0.000000 16 C 5.837341 6.780724 5.268391 6.144145 2.203379 17 O 5.829177 6.824717 5.141883 5.989103 2.721811 18 O 6.795839 7.669045 6.175094 7.207242 3.277738 19 C 5.066398 6.122752 4.466582 5.000396 2.570510 20 H 5.557240 6.647279 5.132830 5.338035 2.384455 21 H 3.972703 5.030198 3.401385 3.955220 2.391323 22 H 5.501706 6.516115 4.788132 5.385093 3.667633 16 17 18 19 20 16 C 0.000000 17 O 1.381301 0.000000 18 O 1.209274 2.184893 0.000000 19 C 2.457742 1.447849 3.519945 0.000000 20 H 2.855737 2.082925 3.932987 1.093726 0.000000 21 H 2.717357 2.114193 3.853057 1.097125 1.810757 22 H 3.275603 1.992459 4.168172 1.097661 1.805342 21 22 21 H 0.000000 22 H 1.808905 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3788472 0.5691508 0.4480699 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4224679202 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000297 -0.000155 0.000017 Rot= 1.000000 -0.000043 -0.000061 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217761641471 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.89D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.11D-07 Max=8.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.70D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.96D-08 NDo= 69 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 0.000009081 -0.000013187 0.000093983 2 6 -0.000012644 -0.000016782 0.000066386 3 6 -0.000040175 -0.000003940 0.000018755 4 6 -0.000033647 -0.000000888 -0.000001722 5 6 0.000025563 -0.000036783 0.000072954 6 1 0.000001177 0.000000435 0.000011715 7 1 -0.000000330 -0.000001386 0.000006573 8 1 -0.000006182 0.000000840 -0.000000492 9 8 -0.000026007 0.000021356 0.000254180 10 8 0.000167006 -0.000060609 -0.000180096 11 6 0.000192609 -0.000064817 -0.000184898 12 1 0.000007986 -0.000003490 -0.000035274 13 1 0.000035227 -0.000007018 -0.000015163 14 1 0.000005914 0.000003245 -0.000005965 15 1 -0.000000275 -0.000001917 0.000002726 16 6 -0.000081384 0.000048824 -0.000045179 17 8 -0.000083208 0.000044865 -0.000006377 18 8 -0.000154017 0.000106485 -0.000196156 19 6 -0.000006427 -0.000011297 0.000105818 20 1 0.000005813 -0.000007941 0.000012480 21 1 -0.000004725 0.000001995 0.000014288 22 1 -0.000001354 0.000002011 0.000011464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254180 RMS 0.000071596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.027799208 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 179 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 31.49833 # OF POINTS ALONG THE PATH = 226 # 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 1.993261 1.134144 -0.822964 2 6 0 1.108248 2.047512 -0.409871 3 6 0 -0.137531 1.739423 0.306938 4 6 0 -1.067523 0.910557 -0.177732 5 6 0 1.805496 -0.323180 -0.635983 6 1 0 2.932789 1.405538 -1.314208 7 1 0 1.289332 3.118601 -0.572429 8 1 0 -0.253514 2.240698 1.277901 9 8 0 0.916830 -1.043406 -1.035886 10 8 0 2.858787 -0.810062 0.100252 11 6 0 2.839770 -2.229953 0.412830 12 1 0 3.821961 -2.383089 0.874014 13 1 0 2.024523 -2.431512 1.114165 14 1 0 2.721340 -2.815510 -0.504490 15 1 0 -0.963501 0.429000 -1.157506 16 6 0 -2.288304 0.581683 0.596481 17 8 0 -2.797772 -0.699152 0.508006 18 8 0 -2.900485 1.322378 1.330615 19 6 0 -2.151742 -1.693455 -0.322837 20 1 0 -2.371254 -1.484021 -1.373637 21 1 0 -1.070961 -1.733555 -0.138447 22 1 0 -2.641298 -2.620239 0.003115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337212 0.000000 3 C 2.486627 1.469931 0.000000 4 C 3.136035 2.465874 1.336716 0.000000 5 C 1.481219 2.481423 2.986433 3.160117 0.000000 6 H 1.094389 2.135160 3.488045 4.187969 2.172382 7 H 2.120462 1.098385 2.170565 3.253615 3.480851 8 H 3.268960 2.177221 1.098863 2.133250 3.804727 9 O 2.438394 3.159480 3.264811 2.914114 1.211766 10 O 2.319784 3.389740 3.939608 4.295778 1.374233 11 C 3.682514 4.687399 4.963011 5.047623 2.409463 12 H 4.312170 5.351900 5.744063 5.988433 3.254144 13 H 4.057998 4.819118 4.766843 4.732776 2.748828 14 H 4.028808 5.124452 5.438656 5.324081 2.658528 15 H 3.058037 2.733255 2.131673 1.096665 2.916351 16 C 4.544430 3.833792 2.459680 1.482522 4.370005 17 O 5.299666 4.862474 3.614410 2.460724 4.758166 18 O 5.349961 4.430016 2.975862 2.409244 5.359256 19 C 5.042469 4.962856 4.029680 2.824441 4.199458 20 H 5.119279 5.050495 4.266666 2.977231 4.397377 21 H 4.252260 4.372538 3.623705 2.644406 3.242021 22 H 6.021373 6.001462 5.036647 3.869883 5.045681 6 7 8 9 10 6 H 0.000000 7 H 2.487122 0.000000 8 H 4.191545 2.564139 0.000000 9 O 3.184161 4.204267 4.184335 0.000000 10 O 2.629649 4.283700 4.514467 2.261959 0.000000 11 C 4.025929 5.655230 5.504859 2.684096 1.454014 12 H 4.464598 6.226959 6.176734 3.725890 2.000207 13 H 4.630863 5.847124 5.200559 2.788646 2.086412 14 H 4.303208 6.104830 6.131225 2.584375 2.099150 15 H 4.019859 3.556899 3.117297 2.391321 4.210358 16 C 5.620435 4.538919 2.712386 3.946951 5.354974 17 O 6.370990 5.696226 3.963421 4.037373 5.672321 18 O 6.405395 4.939894 2.802239 5.076333 6.263410 19 C 6.036475 5.921079 4.652225 3.216696 5.105369 20 H 6.040361 5.935145 5.038751 3.334623 5.475390 21 H 5.221717 5.413200 4.297552 2.287578 4.043851 22 H 7.000904 6.979641 5.563749 4.028175 5.791123 11 12 13 14 15 11 C 0.000000 12 H 1.095829 0.000000 13 H 1.094132 1.814057 0.000000 14 H 1.094706 1.816212 1.803623 0.000000 15 H 4.899067 5.910632 4.719248 4.952911 0.000000 16 C 5.851168 6.797224 5.286570 6.152203 2.203380 17 O 5.842456 6.840357 5.159751 5.997060 2.722352 18 O 6.812628 7.689620 6.196309 7.217662 3.277312 19 C 5.073877 6.131328 4.477823 5.003892 2.571653 20 H 5.559015 6.649524 5.139042 5.335054 2.384979 21 H 3.980469 5.038617 3.411481 3.960576 2.393046 22 H 5.510199 6.525980 4.799993 5.390146 3.668773 16 17 18 19 20 16 C 0.000000 17 O 1.381276 0.000000 18 O 1.209276 2.184907 0.000000 19 C 2.457651 1.447859 3.519911 0.000000 20 H 2.855762 2.082910 3.933057 1.093722 0.000000 21 H 2.717052 2.114183 3.852795 1.097131 1.810725 22 H 3.275514 1.992480 4.168173 1.097651 1.805370 21 22 21 H 0.000000 22 H 1.808924 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3821857 0.5679454 0.4469282 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3513935287 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000295 -0.000154 0.000018 Rot= 1.000000 -0.000043 -0.000061 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217789976528 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.89D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.13D-07 Max=8.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.70D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.96D-08 NDo= 69 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 0.000009001 -0.000013172 0.000092779 2 6 -0.000012354 -0.000016697 0.000065722 3 6 -0.000039345 -0.000004141 0.000018743 4 6 -0.000033025 -0.000000875 -0.000001582 5 6 0.000025375 -0.000036707 0.000072051 6 1 0.000001137 0.000000416 0.000011543 7 1 -0.000000324 -0.000001381 0.000006510 8 1 -0.000006051 0.000000779 -0.000000455 9 8 -0.000023469 0.000020440 0.000251286 10 8 0.000162242 -0.000058802 -0.000178184 11 6 0.000188199 -0.000063131 -0.000182811 12 1 0.000007271 -0.000003244 -0.000034973 13 1 0.000034882 -0.000006792 -0.000015311 14 1 0.000005734 0.000003339 -0.000005570 15 1 -0.000000287 -0.000001858 0.000002696 16 6 -0.000080066 0.000048114 -0.000044593 17 8 -0.000081505 0.000044064 -0.000006358 18 8 -0.000150991 0.000104145 -0.000194297 19 6 -0.000006143 -0.000010774 0.000104847 20 1 0.000005770 -0.000007815 0.000012510 21 1 -0.000004730 0.000002043 0.000014108 22 1 -0.000001321 0.000002050 0.000011337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251286 RMS 0.000070480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.028440255 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 180 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 31.67430 # OF POINTS ALONG THE PATH = 227 # 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 1.993652 1.133689 -0.818524 2 6 0 1.107686 2.046733 -0.406693 3 6 0 -0.139463 1.739207 0.307879 4 6 0 -1.069005 0.910508 -0.177895 5 6 0 1.806692 -0.323785 -0.632733 6 1 0 2.934016 1.405934 -1.307819 7 1 0 1.289236 3.117886 -0.568695 8 1 0 -0.257170 2.241330 1.278209 9 8 0 0.914973 -1.043266 -1.027213 10 8 0 2.865619 -0.812350 0.094350 11 6 0 2.848911 -2.232925 0.403871 12 1 0 3.834356 -2.387014 0.857733 13 1 0 2.038654 -2.436194 1.110476 14 1 0 2.724033 -2.816388 -0.513930 15 1 0 -0.963280 0.427648 -1.156851 16 6 0 -2.291883 0.583689 0.593961 17 8 0 -2.800895 -0.697465 0.507922 18 8 0 -2.906334 1.326610 1.323941 19 6 0 -2.151964 -1.694209 -0.317737 20 1 0 -2.368445 -1.488285 -1.369855 21 1 0 -1.071701 -1.733133 -0.130051 22 1 0 -2.642024 -2.620150 0.009818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337232 0.000000 3 C 2.487089 1.469887 0.000000 4 C 3.136891 2.466038 1.336700 0.000000 5 C 1.481116 2.481745 2.988010 3.162277 0.000000 6 H 1.094445 2.134978 3.488240 4.188837 2.172218 7 H 2.120295 1.098441 2.170327 3.253697 3.480942 8 H 3.269459 2.177062 1.098874 2.133167 3.806710 9 O 2.438491 3.157575 3.261358 2.911141 1.211789 10 O 2.319640 3.393483 3.947980 4.303908 1.374289 11 C 3.682365 4.690880 4.971662 5.056648 2.409478 12 H 4.312004 5.356456 5.754935 5.999094 3.254201 13 H 4.057971 4.823395 4.777272 4.745299 2.748610 14 H 4.028566 5.125819 5.443200 5.328210 2.658702 15 H 3.058825 2.733692 2.131735 1.096671 2.917550 16 C 4.545704 3.833911 2.459670 1.482566 4.373397 17 O 5.300968 4.862525 3.613946 2.460765 4.761364 18 O 5.351377 4.430127 2.976272 2.409238 5.363300 19 C 5.043207 4.962649 4.028636 2.824342 4.200982 20 H 5.119239 5.050497 4.266129 2.977166 4.396724 21 H 4.253123 4.371916 3.621877 2.644075 3.244087 22 H 6.022205 6.001134 5.035439 3.869777 5.047498 6 7 8 9 10 6 H 0.000000 7 H 2.486440 0.000000 8 H 4.191551 2.563353 0.000000 9 O 3.186512 4.203034 4.180606 0.000000 10 O 2.625174 4.286182 4.525295 2.261912 0.000000 11 C 4.022241 5.657707 5.516445 2.683917 1.454001 12 H 4.459449 6.230269 6.191847 3.725786 2.000194 13 H 4.627286 5.850560 5.213269 2.787942 2.086446 14 H 4.301437 6.105510 6.138392 2.584593 2.099100 15 H 4.021038 3.557687 3.117298 2.389190 4.214684 16 C 5.621643 4.538539 2.712199 3.944504 5.366410 17 O 6.372629 5.696067 3.962372 4.035330 5.682747 18 O 6.406414 4.938983 2.803011 5.074113 6.277139 19 C 6.038075 5.921242 4.650350 3.214527 5.111128 20 H 6.041229 5.936101 5.037832 3.331107 5.476879 21 H 5.223663 5.412838 4.294533 2.286414 4.049776 22 H 7.002696 6.979580 5.561504 4.026689 5.797363 11 12 13 14 15 11 C 0.000000 12 H 1.095826 0.000000 13 H 1.094132 1.814068 0.000000 14 H 1.094707 1.816215 1.803604 0.000000 15 H 4.903805 5.915926 4.727999 4.953120 0.000000 16 C 5.864914 6.813623 5.304718 6.160143 2.203378 17 O 5.855661 6.855910 5.177594 6.004902 2.722898 18 O 6.829324 7.710075 6.217489 7.227948 3.276876 19 C 5.081308 6.139849 4.489055 5.007308 2.572812 20 H 5.560701 6.651662 5.145201 5.331960 2.385510 21 H 3.988241 5.047046 3.421624 3.965905 2.394796 22 H 5.518659 6.535810 4.811864 5.395127 3.669928 16 17 18 19 20 16 C 0.000000 17 O 1.381251 0.000000 18 O 1.209277 2.184922 0.000000 19 C 2.457559 1.447868 3.519876 0.000000 20 H 2.855786 2.082896 3.933128 1.093719 0.000000 21 H 2.716745 2.114173 3.852531 1.097137 1.810693 22 H 3.275425 1.992502 4.168176 1.097642 1.805398 21 22 21 H 0.000000 22 H 1.808943 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3855467 0.5667459 0.4457955 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2808300508 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000294 -0.000153 0.000018 Rot= 1.000000 -0.000043 -0.000062 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217817860599 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.41D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.14D-07 Max=8.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.70D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.64D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.96D-08 NDo= 69 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 0.000008923 -0.000013145 0.000091553 2 6 -0.000012055 -0.000016593 0.000065052 3 6 -0.000038508 -0.000004331 0.000018730 4 6 -0.000032393 -0.000000851 -0.000001443 5 6 0.000025160 -0.000036613 0.000071116 6 1 0.000001097 0.000000397 0.000011370 7 1 -0.000000317 -0.000001373 0.000006449 8 1 -0.000005920 0.000000721 -0.000000419 9 8 -0.000020993 0.000019579 0.000248242 10 8 0.000157448 -0.000057022 -0.000176194 11 6 0.000183728 -0.000061474 -0.000180660 12 1 0.000006549 -0.000003001 -0.000034657 13 1 0.000034525 -0.000006566 -0.000015457 14 1 0.000005556 0.000003432 -0.000005172 15 1 -0.000000296 -0.000001799 0.000002666 16 6 -0.000078736 0.000047401 -0.000043992 17 8 -0.000079731 0.000043232 -0.000006311 18 8 -0.000147964 0.000101782 -0.000192436 19 6 -0.000005791 -0.000010266 0.000103882 20 1 0.000005730 -0.000007691 0.000012542 21 1 -0.000004731 0.000002093 0.000013926 22 1 -0.000001282 0.000002089 0.000011211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248242 RMS 0.000069349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.029110918 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 181 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 31.85028 # OF POINTS ALONG THE PATH = 228 # 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 1.994045 1.133229 -0.814070 2 6 0 1.107131 2.045947 -0.403497 3 6 0 -0.141384 1.738978 0.308836 4 6 0 -1.070480 0.910459 -0.178054 5 6 0 1.807895 -0.324395 -0.629473 6 1 0 2.935236 1.406327 -1.301422 7 1 0 1.289145 3.117164 -0.564935 8 1 0 -0.260810 2.241935 1.278536 9 8 0 0.913172 -1.043153 -1.018504 10 8 0 2.872389 -0.814611 0.088416 11 6 0 2.857980 -2.235862 0.394870 12 1 0 3.846644 -2.390887 0.841347 13 1 0 2.052777 -2.440846 1.106738 14 1 0 2.726614 -2.817236 -0.523353 15 1 0 -0.963059 0.426312 -1.156195 16 6 0 -2.295451 0.585691 0.591429 17 8 0 -2.804003 -0.695782 0.507839 18 8 0 -2.912171 1.330828 1.317226 19 6 0 -2.152170 -1.694954 -0.312600 20 1 0 -2.365605 -1.492558 -1.366020 21 1 0 -1.072437 -1.732679 -0.121612 22 1 0 -2.642735 -2.620045 0.016562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337252 0.000000 3 C 2.487551 1.469842 0.000000 4 C 3.137747 2.466201 1.336684 0.000000 5 C 1.481012 2.482067 2.989585 3.164441 0.000000 6 H 1.094502 2.134796 3.488435 4.189702 2.172053 7 H 2.120130 1.098498 2.170089 3.253775 3.481034 8 H 3.269955 2.176903 1.098885 2.133085 3.808686 9 O 2.438589 3.155692 3.257940 2.908235 1.211811 10 O 2.319493 3.397191 3.956290 4.311970 1.374345 11 C 3.682213 4.694332 4.980255 5.065607 2.409494 12 H 4.311835 5.360976 5.765737 6.009673 3.254258 13 H 4.057951 4.827666 4.787684 4.757801 2.748410 14 H 4.028318 5.127147 5.447663 5.332247 2.658864 15 H 3.059615 2.734128 2.131796 1.096675 2.918764 16 C 4.546977 3.834030 2.459661 1.482610 4.376792 17 O 5.302263 4.862569 3.613474 2.460805 4.764558 18 O 5.352796 4.430245 2.976692 2.409232 5.367348 19 C 5.043926 4.962423 4.027571 2.824240 4.202494 20 H 5.119176 5.050482 4.265575 2.977096 4.396045 21 H 4.253968 4.371269 3.620021 2.643741 3.246152 22 H 6.023019 6.000785 5.034209 3.869667 5.049305 6 7 8 9 10 6 H 0.000000 7 H 2.485757 0.000000 8 H 4.191555 2.562572 0.000000 9 O 3.188846 4.201823 4.176892 0.000000 10 O 2.620719 4.288634 4.536055 2.261865 0.000000 11 C 4.018572 5.660155 5.527964 2.683740 1.453987 12 H 4.454319 6.233542 6.206879 3.725679 2.000181 13 H 4.623712 5.853981 5.225958 2.787274 2.086476 14 H 4.299698 6.106156 6.145463 2.584785 2.099052 15 H 4.022217 3.558468 3.117299 2.387159 4.218958 16 C 5.622848 4.538156 2.712015 3.942116 5.377772 17 O 6.374257 5.695898 3.961311 4.033334 5.693107 18 O 6.407432 4.938075 2.803806 5.071949 6.290788 19 C 6.039654 5.921385 4.648446 3.212393 5.116837 20 H 6.042072 5.937042 5.036892 3.327629 5.478283 21 H 5.225588 5.412447 4.291470 2.285281 4.055690 22 H 7.004465 6.979498 5.559226 4.025224 5.803564 11 12 13 14 15 11 C 0.000000 12 H 1.095824 0.000000 13 H 1.094133 1.814080 0.000000 14 H 1.094708 1.816218 1.803586 0.000000 15 H 4.908494 5.921150 4.736742 4.953259 0.000000 16 C 5.878575 6.829919 5.322833 6.167964 2.203374 17 O 5.868787 6.871369 5.195406 6.012624 2.723449 18 O 6.845923 7.730407 6.238633 7.238097 3.276430 19 C 5.088684 6.148308 4.500273 5.010635 2.573986 20 H 5.562291 6.653684 5.151299 5.328748 2.386048 21 H 3.996014 5.055481 3.431808 3.971202 2.396574 22 H 5.527078 6.545596 4.823737 5.400028 3.671098 16 17 18 19 20 16 C 0.000000 17 O 1.381226 0.000000 18 O 1.209278 2.184938 0.000000 19 C 2.457465 1.447878 3.519842 0.000000 20 H 2.855810 2.082881 3.933199 1.093715 0.000000 21 H 2.716437 2.114163 3.852266 1.097143 1.810661 22 H 3.275335 1.992523 4.168179 1.097632 1.805426 21 22 21 H 0.000000 22 H 1.808963 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3889295 0.5655529 0.4446718 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2108076828 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000292 -0.000151 0.000019 Rot= 1.000000 -0.000043 -0.000062 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217845287411 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.42D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.91D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.16D-07 Max=8.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.70D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.65D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.96D-08 NDo= 69 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 0.000008847 -0.000013102 0.000090309 2 6 -0.000011746 -0.000016472 0.000064377 3 6 -0.000037664 -0.000004506 0.000018713 4 6 -0.000031748 -0.000000818 -0.000001308 5 6 0.000024926 -0.000036501 0.000070145 6 1 0.000001058 0.000000379 0.000011196 7 1 -0.000000309 -0.000001365 0.000006388 8 1 -0.000005789 0.000000663 -0.000000384 9 8 -0.000018585 0.000018769 0.000245054 10 8 0.000152624 -0.000055270 -0.000174124 11 6 0.000179203 -0.000059844 -0.000178443 12 1 0.000005819 -0.000002762 -0.000034327 13 1 0.000034156 -0.000006341 -0.000015602 14 1 0.000005381 0.000003523 -0.000004768 15 1 -0.000000303 -0.000001740 0.000002635 16 6 -0.000077399 0.000046691 -0.000043381 17 8 -0.000077893 0.000042371 -0.000006236 18 8 -0.000144931 0.000099393 -0.000190569 19 6 -0.000005380 -0.000009768 0.000102919 20 1 0.000005694 -0.000007569 0.000012577 21 1 -0.000004728 0.000002144 0.000013743 22 1 -0.000001234 0.000002126 0.000011087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245054 RMS 0.000068202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.029814798 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 182 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 32.02626 # OF POINTS ALONG THE PATH = 229 # 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 1.994441 1.132763 -0.809604 2 6 0 1.106582 2.045154 -0.400279 3 6 0 -0.143295 1.738737 0.309808 4 6 0 -1.071946 0.910409 -0.178211 5 6 0 1.809103 -0.325010 -0.626204 6 1 0 2.936450 1.406717 -1.295017 7 1 0 1.289059 3.116435 -0.561147 8 1 0 -0.264433 2.242513 1.278884 9 8 0 0.911429 -1.043066 -1.009762 10 8 0 2.879097 -0.816845 0.082452 11 6 0 2.866974 -2.238764 0.385826 12 1 0 3.858821 -2.394708 0.824856 13 1 0 2.066890 -2.445467 1.102950 14 1 0 2.729078 -2.818054 -0.532758 15 1 0 -0.962837 0.424991 -1.155538 16 6 0 -2.299008 0.587687 0.588884 17 8 0 -2.807096 -0.694102 0.507758 18 8 0 -2.917997 1.335033 1.310467 19 6 0 -2.152357 -1.695689 -0.307423 20 1 0 -2.362732 -1.496843 -1.362130 21 1 0 -1.073166 -1.732193 -0.113127 22 1 0 -2.643426 -2.619926 0.023351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337272 0.000000 3 C 2.488012 1.469799 0.000000 4 C 3.138603 2.466363 1.336669 0.000000 5 C 1.480908 2.482389 2.991159 3.166608 0.000000 6 H 1.094559 2.134614 3.488629 4.190564 2.171889 7 H 2.119964 1.098554 2.169851 3.253850 3.481124 8 H 3.270448 2.176745 1.098895 2.133003 3.810654 9 O 2.438690 3.153831 3.254556 2.905394 1.211833 10 O 2.319344 3.400864 3.964536 4.319964 1.374402 11 C 3.682060 4.697754 4.988789 5.074498 2.409513 12 H 4.311662 5.365459 5.776467 6.020166 3.254315 13 H 4.057936 4.831931 4.798078 4.770280 2.748229 14 H 4.028063 5.128434 5.452045 5.336190 2.659013 15 H 3.060409 2.734563 2.131857 1.096678 2.919992 16 C 4.548250 3.834148 2.459654 1.482654 4.380186 17 O 5.303549 4.862604 3.612993 2.460844 4.767745 18 O 5.354219 4.430368 2.977124 2.409227 5.371398 19 C 5.044626 4.962177 4.026485 2.824133 4.203992 20 H 5.119089 5.050449 4.265004 2.977021 4.395337 21 H 4.254793 4.370595 3.618133 2.643403 3.248213 22 H 6.023811 6.000416 5.032957 3.869553 5.051097 6 7 8 9 10 6 H 0.000000 7 H 2.485076 0.000000 8 H 4.191559 2.561794 0.000000 9 O 3.191163 4.200632 4.173197 0.000000 10 O 2.616284 4.291053 4.546745 2.261819 0.000000 11 C 4.014922 5.662574 5.539414 2.683565 1.453972 12 H 4.449210 6.236777 6.221830 3.725571 2.000168 13 H 4.620141 5.857388 5.238623 2.786641 2.086505 14 H 4.297992 6.106769 6.152437 2.584950 2.099006 15 H 4.023392 3.559243 3.117300 2.385229 4.223178 16 C 5.624048 4.537771 2.711834 3.939787 5.389058 17 O 6.375873 5.695720 3.960236 4.031385 5.703397 18 O 6.408451 4.937171 2.804625 5.069844 6.304356 19 C 6.041211 5.921508 4.646510 3.210292 5.122489 20 H 6.042889 5.937970 5.035930 3.324185 5.479597 21 H 5.227490 5.412026 4.288359 2.284177 4.061587 22 H 7.006210 6.979392 5.556913 4.023780 5.809721 11 12 13 14 15 11 C 0.000000 12 H 1.095822 0.000000 13 H 1.094133 1.814091 0.000000 14 H 1.094709 1.816221 1.803568 0.000000 15 H 4.913131 5.926301 4.745476 4.953326 0.000000 16 C 5.892150 6.846109 5.340913 6.175662 2.203367 17 O 5.881830 6.886730 5.213182 6.020222 2.724006 18 O 6.862426 7.750616 6.259740 7.248108 3.275974 19 C 5.095999 6.156699 4.511470 5.013870 2.575177 20 H 5.563778 6.655583 5.157331 5.325410 2.386594 21 H 4.003782 5.063914 3.442027 3.976462 2.398382 22 H 5.535448 6.555330 4.835602 5.404842 3.672285 16 17 18 19 20 16 C 0.000000 17 O 1.381201 0.000000 18 O 1.209279 2.184955 0.000000 19 C 2.457371 1.447888 3.519807 0.000000 20 H 2.855833 2.082867 3.933270 1.093711 0.000000 21 H 2.716127 2.114153 3.851999 1.097149 1.810630 22 H 3.275245 1.992545 4.168183 1.097623 1.805454 21 22 21 H 0.000000 22 H 1.808982 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3923333 0.5643669 0.4435574 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1413561703 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000290 -0.000150 0.000020 Rot= 1.000000 -0.000043 -0.000062 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217872250821 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.44D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.91D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.17D-07 Max=8.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.71D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.65D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.96D-08 NDo= 69 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 0.000008775 -0.000013044 0.000089046 2 6 -0.000011433 -0.000016333 0.000063695 3 6 -0.000036813 -0.000004667 0.000018688 4 6 -0.000031093 -0.000000776 -0.000001174 5 6 0.000024668 -0.000036372 0.000069140 6 1 0.000001019 0.000000360 0.000011020 7 1 -0.000000299 -0.000001356 0.000006327 8 1 -0.000005657 0.000000606 -0.000000348 9 8 -0.000016241 0.000018013 0.000241722 10 8 0.000147778 -0.000053548 -0.000171977 11 6 0.000174632 -0.000058240 -0.000176160 12 1 0.000005082 -0.000002528 -0.000033982 13 1 0.000033774 -0.000006116 -0.000015746 14 1 0.000005208 0.000003613 -0.000004360 15 1 -0.000000310 -0.000001679 0.000002603 16 6 -0.000076052 0.000045975 -0.000042755 17 8 -0.000075993 0.000041484 -0.000006138 18 8 -0.000141893 0.000096981 -0.000188695 19 6 -0.000004913 -0.000009285 0.000101959 20 1 0.000005661 -0.000007446 0.000012615 21 1 -0.000004721 0.000002194 0.000013556 22 1 -0.000001180 0.000002163 0.000010964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241722 RMS 0.000067040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.030553503 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 183 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 32.20223 # OF POINTS ALONG THE PATH = 230 # 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 1.994838 1.132293 -0.805123 2 6 0 1.106040 2.044354 -0.397040 3 6 0 -0.145195 1.738485 0.310797 4 6 0 -1.073404 0.910360 -0.178365 5 6 0 1.810316 -0.325629 -0.622928 6 1 0 2.937659 1.407105 -1.288603 7 1 0 1.288978 3.115702 -0.557329 8 1 0 -0.268038 2.243063 1.279252 9 8 0 0.909740 -1.043003 -1.000989 10 8 0 2.885739 -0.819055 0.076458 11 6 0 2.875890 -2.241632 0.376739 12 1 0 3.870881 -2.398479 0.808260 13 1 0 2.080989 -2.450057 1.099111 14 1 0 2.731424 -2.818843 -0.542146 15 1 0 -0.962615 0.423687 -1.154880 16 6 0 -2.302554 0.589677 0.586325 17 8 0 -2.810170 -0.692425 0.507681 18 8 0 -2.923814 1.339224 1.303663 19 6 0 -2.152521 -1.696415 -0.302202 20 1 0 -2.359823 -1.501141 -1.358181 21 1 0 -1.073884 -1.731672 -0.104593 22 1 0 -2.644093 -2.619793 0.030189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337292 0.000000 3 C 2.488472 1.469755 0.000000 4 C 3.139457 2.466523 1.336653 0.000000 5 C 1.480805 2.482711 2.992731 3.168777 0.000000 6 H 1.094616 2.134432 3.488823 4.191421 2.171726 7 H 2.119800 1.098610 2.169614 3.253920 3.481215 8 H 3.270939 2.176587 1.098906 2.132922 3.812614 9 O 2.438794 3.151993 3.251207 2.902619 1.211855 10 O 2.319191 3.404503 3.972717 4.327889 1.374460 11 C 3.681905 4.701147 4.997263 5.083318 2.409533 12 H 4.311485 5.369904 5.787125 6.030572 3.254372 13 H 4.057927 4.836190 4.808453 4.782734 2.748067 14 H 4.027802 5.129680 5.456344 5.340038 2.659150 15 H 3.061206 2.734998 2.131919 1.096680 2.921232 16 C 4.549521 3.834267 2.459648 1.482699 4.383581 17 O 5.304824 4.862631 3.612503 2.460881 4.770924 18 O 5.355646 4.430499 2.977568 2.409221 5.375452 19 C 5.045305 4.961911 4.025377 2.824022 4.205472 20 H 5.118977 5.050399 4.264415 2.976941 4.394597 21 H 4.255596 4.369893 3.616213 2.643061 3.250267 22 H 6.024581 6.000024 5.031681 3.869436 5.052871 6 7 8 9 10 6 H 0.000000 7 H 2.484394 0.000000 8 H 4.191563 2.561021 0.000000 9 O 3.193463 4.199462 4.169519 0.000000 10 O 2.611872 4.293442 4.557366 2.261772 0.000000 11 C 4.011292 5.664963 5.550793 2.683392 1.453958 12 H 4.444121 6.239972 6.236698 3.725461 2.000156 13 H 4.616575 5.860781 5.251263 2.786045 2.086531 14 H 4.296320 6.107348 6.159315 2.585087 2.098961 15 H 4.024566 3.560011 3.117301 2.383396 4.227343 16 C 5.625244 4.537383 2.711657 3.937517 5.400266 17 O 6.377476 5.695533 3.959148 4.029482 5.713613 18 O 6.409471 4.936272 2.805471 5.067797 6.317840 19 C 6.042743 5.921610 4.644540 3.208222 5.128080 20 H 6.043678 5.938884 5.034946 3.320771 5.480816 21 H 5.229366 5.411573 4.285199 2.283102 4.067463 22 H 7.007929 6.979264 5.554562 4.022353 5.815826 11 12 13 14 15 11 C 0.000000 12 H 1.095819 0.000000 13 H 1.094134 1.814103 0.000000 14 H 1.094711 1.816223 1.803550 0.000000 15 H 4.917713 5.931377 4.754199 4.953319 0.000000 16 C 5.905635 6.862189 5.358954 6.183235 2.203358 17 O 5.894783 6.901987 5.230918 6.027691 2.724569 18 O 6.878829 7.770698 6.280808 7.257978 3.275507 19 C 5.103248 6.165014 4.522639 5.017004 2.576386 20 H 5.565156 6.657354 5.163287 5.321940 2.387150 21 H 4.011540 5.072340 3.452275 3.981678 2.400220 22 H 5.543763 6.565003 4.847453 5.409563 3.673490 16 17 18 19 20 16 C 0.000000 17 O 1.381176 0.000000 18 O 1.209280 2.184972 0.000000 19 C 2.457276 1.447898 3.519773 0.000000 20 H 2.855855 2.082852 3.933341 1.093708 0.000000 21 H 2.715817 2.114144 3.851731 1.097155 1.810598 22 H 3.275154 1.992567 4.168188 1.097613 1.805481 21 22 21 H 0.000000 22 H 1.809000 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3957573 0.5631884 0.4424526 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0725049557 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\4piElectrocyclic\4pi_IRC.chk" B after Tr= 0.000289 -0.000149 0.000021 Rot= 1.000000 -0.000043 -0.000062 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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(RPM6) = -0.217898744879 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=2.40D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.45D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.92D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.19D-07 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.71D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.65D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.96D-08 NDo= 69 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 0.000008704 -0.000012974 0.000087761 2 6 -0.000011111 -0.000016175 0.000063007 3 6 -0.000035958 -0.000004814 0.000018658 4 6 -0.000030427 -0.000000728 -0.000001043 5 6 0.000024392 -0.000036222 0.000068103 6 1 0.000000981 0.000000342 0.000010844 7 1 -0.000000289 -0.000001345 0.000006268 8 1 -0.000005526 0.000000550 -0.000000314 9 8 -0.000013965 0.000017306 0.000238249 10 8 0.000142913 -0.000051854 -0.000169751 11 6 0.000170014 -0.000056662 -0.000173813 12 1 0.000004341 -0.000002296 -0.000033622 13 1 0.000033381 -0.000005893 -0.000015889 14 1 0.000005039 0.000003702 -0.000003948 15 1 -0.000000315 -0.000001619 0.000002570 16 6 -0.000074697 0.000045260 -0.000042115 17 8 -0.000074035 0.000040571 -0.000006016 18 8 -0.000138847 0.000094542 -0.000186810 19 6 -0.000004393 -0.000008810 0.000100996 20 1 0.000005630 -0.000007326 0.000012656 21 1 -0.000004711 0.000002246 0.000013367 22 1 -0.000001120 0.000002200 0.000010842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238249 RMS 0.000065864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 25 Maximum DWI gradient std dev = 0.031327476 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 184 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 32.37821 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001492 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.142865 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07503 -32.37821 2 -0.07501 -32.20223 3 -0.07498 -32.02626 4 -0.07495 -31.85028 5 -0.07493 -31.67430 6 -0.07490 -31.49833 7 -0.07487 -31.32235 8 -0.07484 -31.14637 9 -0.07481 -30.97040 10 -0.07478 -30.79442 11 -0.07475 -30.61844 12 -0.07472 -30.44247 13 -0.07469 -30.26649 14 -0.07465 -30.09051 15 -0.07462 -29.91454 16 -0.07459 -29.73856 17 -0.07456 -29.56258 18 -0.07452 -29.38661 19 -0.07449 -29.21063 20 -0.07446 -29.03465 21 -0.07442 -28.85868 22 -0.07439 -28.68270 23 -0.07435 -28.50673 24 -0.07432 -28.33075 25 -0.07428 -28.15477 26 -0.07425 -27.97880 27 -0.07421 -27.80282 28 -0.07417 -27.62685 29 -0.07413 -27.45087 30 -0.07410 -27.27489 31 -0.07406 -27.09892 32 -0.07402 -26.92294 33 -0.07398 -26.74697 34 -0.07394 -26.57099 35 -0.07391 -26.39502 36 -0.07387 -26.21904 37 -0.07383 -26.04307 38 -0.07379 -25.86709 39 -0.07375 -25.69112 40 -0.07370 -25.51514 41 -0.07366 -25.33917 42 -0.07362 -25.16319 43 -0.07358 -24.98722 44 -0.07354 -24.81125 45 -0.07349 -24.63527 46 -0.07345 -24.45929 47 -0.07341 -24.28332 48 -0.07336 -24.10734 49 -0.07332 -23.93137 50 -0.07327 -23.75539 51 -0.07323 -23.57942 52 -0.07318 -23.40344 53 -0.07314 -23.22747 54 -0.07309 -23.05149 55 -0.07305 -22.87552 56 -0.07300 -22.69954 57 -0.07295 -22.52357 58 -0.07290 -22.34760 59 -0.07286 -22.17163 60 -0.07281 -21.99565 61 -0.07276 -21.81968 62 -0.07271 -21.64371 63 -0.07266 -21.46774 64 -0.07261 -21.29177 65 -0.07256 -21.11580 66 -0.07251 -20.93983 67 -0.07245 -20.76386 68 -0.07240 -20.58789 69 -0.07235 -20.41193 70 -0.07229 -20.23596 71 -0.07223 -20.05999 72 -0.07218 -19.88402 73 -0.07212 -19.70805 74 -0.07206 -19.53208 75 -0.07199 -19.35611 76 -0.07193 -19.18014 77 -0.07187 -19.00416 78 -0.07180 -18.82819 79 -0.07173 -18.65222 80 -0.07166 -18.47625 81 -0.07159 -18.30028 82 -0.07152 -18.12430 83 -0.07144 -17.94833 84 -0.07136 -17.77236 85 -0.07129 -17.59638 86 -0.07120 -17.42041 87 -0.07112 -17.24443 88 -0.07104 -17.06846 89 -0.07095 -16.89249 90 -0.07086 -16.71651 91 -0.07077 -16.54054 92 -0.07067 -16.36456 93 -0.07057 -16.18859 94 -0.07048 -16.01261 95 -0.07037 -15.83664 96 -0.07027 -15.66066 97 -0.07016 -15.48468 98 -0.07005 -15.30871 99 -0.06994 -15.13273 100 -0.06983 -14.95676 101 -0.06971 -14.78078 102 -0.06959 -14.60481 103 -0.06947 -14.42884 104 -0.06934 -14.25286 105 -0.06922 -14.07689 106 -0.06908 -13.90091 107 -0.06895 -13.72494 108 -0.06881 -13.54897 109 -0.06867 -13.37299 110 -0.06853 -13.19702 111 -0.06838 -13.02105 112 -0.06823 -12.84508 113 -0.06807 -12.66911 114 -0.06791 -12.49314 115 -0.06775 -12.31717 116 -0.06758 -12.14121 117 -0.06741 -11.96524 118 -0.06723 -11.78927 119 -0.06705 -11.61331 120 -0.06686 -11.43735 121 -0.06667 -11.26138 122 -0.06646 -11.08542 123 -0.06626 -10.90945 124 -0.06604 -10.73349 125 -0.06582 -10.55753 126 -0.06559 -10.38156 127 -0.06535 -10.20560 128 -0.06510 -10.02964 129 -0.06484 -9.85367 130 -0.06457 -9.67771 131 -0.06429 -9.50174 132 -0.06400 -9.32578 133 -0.06370 -9.14981 134 -0.06338 -8.97384 135 -0.06305 -8.79788 136 -0.06271 -8.62191 137 -0.06235 -8.44595 138 -0.06198 -8.26999 139 -0.06160 -8.09402 140 -0.06119 -7.91806 141 -0.06077 -7.74210 142 -0.06033 -7.56614 143 -0.05987 -7.39019 144 -0.05938 -7.21423 145 -0.05888 -7.03827 146 -0.05835 -6.86232 147 -0.05779 -6.68637 148 -0.05720 -6.51041 149 -0.05658 -6.33446 150 -0.05592 -6.15851 151 -0.05523 -5.98256 152 -0.05450 -5.80660 153 -0.05372 -5.63065 154 -0.05289 -5.45469 155 -0.05202 -5.27874 156 -0.05109 -5.10279 157 -0.05010 -4.92683 158 -0.04905 -4.75088 159 -0.04793 -4.57492 160 -0.04674 -4.39897 161 -0.04548 -4.22301 162 -0.04413 -4.04706 163 -0.04270 -3.87110 164 -0.04119 -3.69514 165 -0.03958 -3.51918 166 -0.03788 -3.34323 167 -0.03608 -3.16727 168 -0.03418 -2.99131 169 -0.03218 -2.81535 170 -0.03008 -2.63939 171 -0.02789 -2.46343 172 -0.02561 -2.28748 173 -0.02324 -2.11152 174 -0.02080 -1.93557 175 -0.01830 -1.75961 176 -0.01577 -1.58366 177 -0.01324 -1.40770 178 -0.01075 -1.23175 179 -0.00835 -1.05579 180 -0.00610 -0.87983 181 -0.00409 -0.70387 182 -0.00239 -0.52791 183 -0.00109 -0.35195 184 -0.00028 -0.17600 185 0.00000 0.00000 186 -0.00028 0.17600 187 -0.00112 0.35195 188 -0.00249 0.52790 189 -0.00431 0.70386 190 -0.00653 0.87982 191 -0.00908 1.05578 192 -0.01186 1.23174 193 -0.01482 1.40770 194 -0.01789 1.58366 195 -0.02100 1.75962 196 -0.02409 1.93558 197 -0.02711 2.11154 198 -0.03000 2.28748 199 -0.03272 2.46341 200 -0.03523 2.63932 201 -0.03750 2.81519 202 -0.03952 2.99102 203 -0.04130 3.16681 204 -0.04287 3.34258 205 -0.04426 3.51836 206 -0.04550 3.69417 207 -0.04661 3.87002 208 -0.04761 4.04590 209 -0.04851 4.22180 210 -0.04933 4.39772 211 -0.05008 4.57364 212 -0.05075 4.74957 213 -0.05136 4.92549 214 -0.05190 5.10141 215 -0.05239 5.27733 216 -0.05283 5.45324 217 -0.05321 5.62914 218 -0.05356 5.80504 219 -0.05386 5.98093 220 -0.05413 6.15682 221 -0.05437 6.33270 222 -0.05457 6.50859 223 -0.05475 6.68448 224 -0.05491 6.86036 225 -0.05504 7.03624 226 -0.05515 7.21210 227 -0.05524 7.38792 228 -0.05531 7.56367 229 -0.05537 7.73929 230 -0.05541 7.91474 231 -0.05545 8.09008 232 -0.05547 8.26547 -------------------------------------------------------------------------- Total number of points: 231 Total number of gradient calculations: 232 Total number of Hessian calculations: 232 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 1.994838 1.132293 -0.805123 2 6 0 1.106040 2.044354 -0.397040 3 6 0 -0.145195 1.738485 0.310797 4 6 0 -1.073404 0.910360 -0.178365 5 6 0 1.810316 -0.325629 -0.622928 6 1 0 2.937659 1.407105 -1.288603 7 1 0 1.288978 3.115702 -0.557329 8 1 0 -0.268038 2.243063 1.279252 9 8 0 0.909740 -1.043003 -1.000989 10 8 0 2.885739 -0.819055 0.076458 11 6 0 2.875890 -2.241632 0.376739 12 1 0 3.870881 -2.398479 0.808260 13 1 0 2.080989 -2.450057 1.099111 14 1 0 2.731424 -2.818843 -0.542146 15 1 0 -0.962615 0.423687 -1.154880 16 6 0 -2.302554 0.589677 0.586325 17 8 0 -2.810170 -0.692425 0.507681 18 8 0 -2.923814 1.339224 1.303663 19 6 0 -2.152521 -1.696415 -0.302202 20 1 0 -2.359823 -1.501141 -1.358181 21 1 0 -1.073884 -1.731672 -0.104593 22 1 0 -2.644093 -2.619793 0.030189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337292 0.000000 3 C 2.488472 1.469755 0.000000 4 C 3.139457 2.466523 1.336653 0.000000 5 C 1.480805 2.482711 2.992731 3.168777 0.000000 6 H 1.094616 2.134432 3.488823 4.191421 2.171726 7 H 2.119800 1.098610 2.169614 3.253920 3.481215 8 H 3.270939 2.176587 1.098906 2.132922 3.812614 9 O 2.438794 3.151993 3.251207 2.902619 1.211855 10 O 2.319191 3.404503 3.972717 4.327889 1.374460 11 C 3.681905 4.701147 4.997263 5.083318 2.409533 12 H 4.311485 5.369904 5.787125 6.030572 3.254372 13 H 4.057927 4.836190 4.808453 4.782734 2.748067 14 H 4.027802 5.129680 5.456344 5.340038 2.659150 15 H 3.061206 2.734998 2.131919 1.096680 2.921232 16 C 4.549521 3.834267 2.459648 1.482699 4.383581 17 O 5.304824 4.862631 3.612503 2.460881 4.770924 18 O 5.355646 4.430499 2.977568 2.409221 5.375452 19 C 5.045305 4.961911 4.025377 2.824022 4.205472 20 H 5.118977 5.050399 4.264415 2.976941 4.394597 21 H 4.255596 4.369893 3.616213 2.643061 3.250267 22 H 6.024581 6.000024 5.031681 3.869436 5.052871 6 7 8 9 10 6 H 0.000000 7 H 2.484394 0.000000 8 H 4.191563 2.561021 0.000000 9 O 3.193463 4.199462 4.169519 0.000000 10 O 2.611872 4.293442 4.557366 2.261772 0.000000 11 C 4.011292 5.664963 5.550793 2.683392 1.453958 12 H 4.444121 6.239972 6.236698 3.725461 2.000156 13 H 4.616575 5.860781 5.251263 2.786045 2.086531 14 H 4.296320 6.107348 6.159315 2.585087 2.098961 15 H 4.024566 3.560011 3.117301 2.383396 4.227343 16 C 5.625244 4.537383 2.711657 3.937517 5.400266 17 O 6.377476 5.695533 3.959148 4.029482 5.713613 18 O 6.409471 4.936272 2.805471 5.067797 6.317840 19 C 6.042743 5.921610 4.644540 3.208222 5.128080 20 H 6.043678 5.938884 5.034946 3.320771 5.480816 21 H 5.229366 5.411573 4.285199 2.283102 4.067463 22 H 7.007929 6.979264 5.554562 4.022353 5.815826 11 12 13 14 15 11 C 0.000000 12 H 1.095819 0.000000 13 H 1.094134 1.814103 0.000000 14 H 1.094711 1.816223 1.803550 0.000000 15 H 4.917713 5.931377 4.754199 4.953319 0.000000 16 C 5.905635 6.862189 5.358954 6.183235 2.203358 17 O 5.894783 6.901987 5.230918 6.027691 2.724569 18 O 6.878829 7.770698 6.280808 7.257978 3.275507 19 C 5.103248 6.165014 4.522639 5.017004 2.576386 20 H 5.565156 6.657354 5.163287 5.321940 2.387150 21 H 4.011540 5.072340 3.452275 3.981678 2.400220 22 H 5.543763 6.565003 4.847453 5.409563 3.673490 16 17 18 19 20 16 C 0.000000 17 O 1.381176 0.000000 18 O 1.209280 2.184972 0.000000 19 C 2.457276 1.447898 3.519773 0.000000 20 H 2.855855 2.082852 3.933341 1.093708 0.000000 21 H 2.715817 2.114144 3.851731 1.097155 1.810598 22 H 3.275154 1.992567 4.168188 1.097613 1.805481 21 22 21 H 0.000000 22 H 1.809000 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3957573 0.5631884 0.4424526 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19467 -1.17474 -1.13593 -1.12327 -1.08433 Alpha occ. eigenvalues -- -1.01608 -0.96127 -0.93752 -0.88331 -0.82478 Alpha occ. eigenvalues -- -0.75035 -0.70116 -0.69170 -0.65544 -0.63676 Alpha occ. eigenvalues -- -0.62437 -0.60409 -0.59979 -0.58978 -0.55679 Alpha occ. eigenvalues -- -0.54190 -0.53021 -0.52644 -0.51985 -0.49803 Alpha occ. eigenvalues -- -0.49148 -0.47756 -0.44227 -0.43241 -0.42326 Alpha occ. eigenvalues -- -0.40758 -0.40168 -0.39181 Alpha virt. eigenvalues -- -0.03430 -0.00415 0.01743 0.03761 0.04322 Alpha virt. eigenvalues -- 0.05086 0.09044 0.09813 0.11553 0.12781 Alpha virt. eigenvalues -- 0.14336 0.15111 0.16194 0.16856 0.17364 Alpha virt. eigenvalues -- 0.17939 0.17950 0.18157 0.18432 0.18891 Alpha virt. eigenvalues -- 0.19147 0.19593 0.19653 0.20438 0.21197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310043 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.042264 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.070553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324408 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.352309 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802037 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825605 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.533399 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.418807 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.179366 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838886 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848521 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.794693 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.363792 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.415951 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.464738 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.190577 0.000000 0.000000 0.000000 20 H 0.000000 0.858445 0.000000 0.000000 21 H 0.000000 0.000000 0.840379 0.000000 22 H 0.000000 0.000000 0.000000 0.838617 Mulliken charges: 1 1 C -0.310043 2 C -0.042264 3 C -0.070553 4 C -0.324408 5 C 0.647691 6 H 0.197963 7 H 0.165876 8 H 0.174395 9 O -0.533399 10 O -0.418807 11 C -0.179366 12 H 0.161114 13 H 0.147513 14 H 0.151479 15 H 0.205307 16 C 0.636208 17 O -0.415951 18 O -0.464738 19 C -0.190577 20 H 0.141555 21 H 0.159621 22 H 0.161383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.112079 2 C 0.123612 3 C 0.103841 4 C -0.119100 5 C 0.647691 9 O -0.533399 10 O -0.418807 11 C 0.280740 16 C 0.636208 17 O -0.415951 18 O -0.464738 19 C 0.271983 APT charges: 1 1 C -0.310043 2 C -0.042264 3 C -0.070553 4 C -0.324408 5 C 0.647691 6 H 0.197963 7 H 0.165876 8 H 0.174395 9 O -0.533399 10 O -0.418807 11 C -0.179366 12 H 0.161114 13 H 0.147513 14 H 0.151479 15 H 0.205307 16 C 0.636208 17 O -0.415951 18 O -0.464738 19 C -0.190577 20 H 0.141555 21 H 0.159621 22 H 0.161383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.112079 2 C 0.123612 3 C 0.103841 4 C -0.119100 5 C 0.647691 9 O -0.533399 10 O -0.418807 11 C 0.280740 16 C 0.636208 17 O -0.415951 18 O -0.464738 19 C 0.271983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0381 Y= -0.9495 Z= -1.8554 Tot= 5.4522 N-N= 4.140725049557D+02 E-N=-7.435384790454D+02 KE=-3.938111254544D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.719 2.399 72.991 -1.900 15.331 37.376 This type of calculation cannot be archived. A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 11 minutes 55.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:07:03 2018.