Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5080. 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 26-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,recorrect=never,calcall) am1 geom=connectivity gen chk integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30663 -0.69835 -0.66351 C -1.37065 -1.35549 0.13423 C -1.37062 1.35551 0.13426 C -2.30662 0.69841 -0.66349 H -2.91505 -1.25463 -1.39101 H -2.91503 1.25471 -1.39098 C 0.29207 -0.70505 -1.09982 H -0.06613 -1.34695 -1.90815 C 0.29208 0.70506 -1.09982 H -0.06612 1.34697 -1.90814 H -1.21178 2.44133 0.03081 H -1.21182 -2.44132 0.03075 C -0.96583 0.76103 1.43892 H 0.04497 1.14591 1.74483 H -1.69277 1.13059 2.2156 C -0.96586 -0.76105 1.43891 H 0.04492 -1.14598 1.74483 H -1.69283 -1.1306 2.21556 O 2.07722 -0.00001 0.27401 C 1.42508 -1.13982 -0.23844 O 1.88593 -2.21879 0.09794 C 1.42509 1.13981 -0.23843 O 1.88597 2.21877 0.09794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306634 -0.698355 -0.663511 2 6 0 -1.370648 -1.355493 0.134230 3 6 0 -1.370622 1.355506 0.134262 4 6 0 -2.306621 0.698405 -0.663492 5 1 0 -2.915046 -1.254635 -1.391013 6 1 0 -2.915026 1.254715 -1.390979 7 6 0 0.292068 -0.705050 -1.099825 8 1 0 -0.066133 -1.346947 -1.908149 9 6 0 0.292077 0.705059 -1.099820 10 1 0 -0.066124 1.346966 -1.908136 11 1 0 -1.211777 2.441332 0.030813 12 1 0 -1.211823 -2.441320 0.030755 13 6 0 -0.965825 0.761027 1.438919 14 1 0 0.044971 1.145906 1.744825 15 1 0 -1.692769 1.130588 2.215596 16 6 0 -0.965855 -0.761053 1.438906 17 1 0 0.044919 -1.145977 1.744827 18 1 0 -1.692832 -1.130599 2.215559 19 8 0 2.077221 -0.000011 0.274009 20 6 0 1.425077 -1.139824 -0.238439 21 8 0 1.885933 -2.218790 0.097939 22 6 0 1.425094 1.139813 -0.238435 23 8 0 1.885968 2.218771 0.097944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394378 0.000000 3 C 2.393931 2.710999 0.000000 4 C 1.396760 2.393931 1.394378 0.000000 5 H 1.099487 2.172949 3.394782 2.171136 0.000000 6 H 2.171136 3.394783 2.172948 1.099487 2.509349 7 C 2.635083 2.170390 2.921198 2.985508 3.266866 8 H 2.643792 2.423457 3.629929 3.279089 2.896939 9 C 2.985504 2.921200 2.170394 2.635082 3.769725 10 H 3.279072 3.629921 2.423464 2.643785 3.892570 11 H 3.396827 3.801555 1.102249 2.172220 4.310787 12 H 2.172221 1.102249 3.801555 3.396827 2.516072 13 C 2.889252 2.519078 1.489763 2.494352 3.983826 14 H 3.838154 3.294691 2.154471 3.395620 4.935360 15 H 3.465706 3.258289 2.118093 2.975357 4.493426 16 C 2.494349 1.489763 2.519078 2.889247 3.471514 17 H 3.395623 2.154472 3.294706 3.838162 4.313548 18 H 2.975337 2.118091 3.258272 3.465679 3.810060 19 O 4.537049 3.707381 3.707368 4.537044 5.410094 20 C 3.781699 2.828688 3.765835 4.181547 4.492025 21 O 4.524284 3.369261 4.835500 5.164041 5.118201 22 C 4.181548 3.765847 2.828684 3.781695 5.089070 23 O 5.164043 4.835517 3.369261 4.524279 6.109933 6 7 8 9 10 6 H 0.000000 7 C 3.769734 0.000000 8 H 3.892595 1.092578 0.000000 9 C 3.266864 1.410109 2.234376 0.000000 10 H 2.896930 2.234376 2.693913 1.092578 0.000000 11 H 2.516070 3.666008 4.407168 2.560186 2.503933 12 H 4.310788 2.560181 2.503918 3.666007 4.407157 13 C 3.471517 3.190125 4.056583 2.833840 3.515048 14 H 4.313546 3.402812 4.423898 2.889189 3.660176 15 H 3.810079 4.277986 5.078326 3.887502 4.438238 16 C 3.983821 2.833842 3.515046 3.190142 4.056593 17 H 4.935369 2.889212 3.660185 3.402858 4.423939 18 H 4.493394 3.887504 4.438234 4.277995 5.078323 19 O 5.410088 2.360354 3.342157 2.360354 3.342160 20 C 5.089073 1.488195 2.248231 2.330078 3.345997 21 O 6.109936 2.503289 2.931734 3.538912 4.533153 22 C 4.492015 2.330078 3.345994 1.488195 2.248232 23 O 5.118186 3.538912 4.533150 2.503288 2.931734 11 12 13 14 15 11 H 0.000000 12 H 4.882652 0.000000 13 C 2.206055 3.506917 0.000000 14 H 2.489052 4.169623 1.124019 0.000000 15 H 2.592813 4.214661 1.126166 1.800444 0.000000 16 C 3.506918 2.206056 1.522081 2.179873 2.170244 17 H 4.169642 2.489047 2.179873 2.291882 2.902401 18 H 4.214644 2.592822 2.170244 2.902417 2.261187 19 O 4.103268 4.103288 3.346091 2.757983 4.388718 20 C 4.455354 2.952897 3.484707 3.326047 4.571436 21 O 5.596165 3.106465 4.337058 4.174034 5.339468 22 C 2.952886 4.455368 2.945079 2.416216 3.967798 23 O 3.106455 5.596183 3.472168 2.693052 4.298366 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800445 0.000000 19 O 3.346115 2.758042 4.388752 0.000000 20 C 2.945082 2.416241 3.967814 1.409634 0.000000 21 O 3.472159 2.693048 4.298376 2.233959 1.220535 22 C 3.484738 3.326116 4.571468 1.409634 2.279637 23 O 4.337098 4.174112 5.339511 2.233959 3.406719 21 22 23 21 O 0.000000 22 C 3.406719 0.000000 23 O 4.437561 1.220535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200808 0.8808602 0.6754159 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5603238757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198512273E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080714 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080714 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829379 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897100 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151513 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263257 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677298 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263257 Mulliken charges: 1 1 C -0.148966 2 C -0.080714 3 C -0.080714 4 C -0.148966 5 H 0.140076 6 H 0.140076 7 C -0.205187 8 H 0.170621 9 C -0.205188 10 H 0.170622 11 H 0.138113 12 H 0.138113 13 C -0.151514 14 H 0.107495 15 H 0.102900 16 C -0.151513 17 H 0.107495 18 H 0.102900 19 O -0.264536 20 C 0.322702 21 O -0.263257 22 C 0.322702 23 O -0.263257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008890 2 C 0.057398 3 C 0.057398 4 C -0.008889 7 C -0.034566 9 C -0.034567 13 C 0.058882 16 C 0.058881 19 O -0.264536 20 C 0.322702 21 O -0.263257 22 C 0.322702 23 O -0.263257 APT charges: 1 1 C -0.148966 2 C -0.080714 3 C -0.080714 4 C -0.148966 5 H 0.140076 6 H 0.140076 7 C -0.205187 8 H 0.170621 9 C -0.205188 10 H 0.170622 11 H 0.138113 12 H 0.138113 13 C -0.151514 14 H 0.107495 15 H 0.102900 16 C -0.151513 17 H 0.107495 18 H 0.102900 19 O -0.264536 20 C 0.322702 21 O -0.263257 22 C 0.322702 23 O -0.263257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008890 2 C 0.057398 3 C 0.057398 4 C -0.008889 7 C -0.034566 9 C -0.034567 13 C 0.058882 16 C 0.058881 19 O -0.264536 20 C 0.322702 21 O -0.263257 22 C 0.322702 23 O -0.263257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705603238757D+02 E-N=-8.432721273338D+02 KE=-4.715047746310D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000773 -0.000000357 0.000000507 2 6 -0.000000524 0.000001276 -0.000000813 3 6 -0.000000263 -0.000001021 -0.000000823 4 6 0.000000715 0.000000227 0.000000434 5 1 -0.000000145 0.000000166 0.000000155 6 1 -0.000000157 -0.000000164 0.000000185 7 6 0.000002214 -0.000003622 0.000001984 8 1 0.000000442 -0.000000312 -0.000000060 9 6 0.000002176 0.000003432 0.000002420 10 1 0.000000519 0.000000335 -0.000000061 11 1 0.000000110 -0.000000004 0.000000114 12 1 0.000000078 0.000000005 0.000000177 13 6 0.000000493 0.000000176 0.000000119 14 1 -0.000000311 0.000000274 0.000000337 15 1 -0.000000380 -0.000000243 -0.000000253 16 6 0.000000685 -0.000000240 0.000000129 17 1 -0.000000194 -0.000000242 0.000000076 18 1 -0.000000253 0.000000212 -0.000000154 19 8 0.000000040 0.000000010 -0.000001928 20 6 -0.000002497 0.000001428 -0.000001508 21 8 -0.000000583 0.000000284 0.000000302 22 6 -0.000002326 -0.000001334 -0.000001642 23 8 -0.000000612 -0.000000285 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368766 -0.703260 -0.653354 2 6 0 -1.452353 -1.359421 0.150173 3 6 0 -1.452327 1.359435 0.150205 4 6 0 -2.368753 0.703311 -0.653335 5 1 0 -2.970389 -1.251842 -1.392594 6 1 0 -2.970368 1.251923 -1.392560 7 6 0 0.240204 -0.698435 -1.104314 8 1 0 -0.145962 -1.353092 -1.889298 9 6 0 0.240213 0.698444 -1.104310 10 1 0 -0.145952 1.353111 -1.889285 11 1 0 -1.278589 2.442320 0.041133 12 1 0 -1.278634 -2.442307 0.041074 13 6 0 -1.030514 0.760959 1.446422 14 1 0 -0.019060 1.146556 1.748337 15 1 0 -1.754209 1.129216 2.227520 16 6 0 -1.030544 -0.760985 1.446408 17 1 0 -0.019112 -1.146627 1.748339 18 1 0 -1.754272 -1.129227 2.227483 19 8 0 2.012916 -0.000011 0.283084 20 6 0 1.361099 -1.139837 -0.230264 21 8 0 1.820691 -2.219000 0.105718 22 6 0 1.361116 1.139827 -0.230260 23 8 0 1.820726 2.218982 0.105724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384202 0.000000 3 C 2.395888 2.718856 0.000000 4 C 1.406571 2.395888 1.384201 0.000000 5 H 1.099713 2.167057 3.391683 2.175108 0.000000 6 H 2.175108 3.391683 2.167056 1.099713 2.503766 7 C 2.647662 2.208029 2.945048 2.995819 3.270669 8 H 2.625013 2.422011 3.636476 3.270657 2.869556 9 C 2.995815 2.945050 2.208033 2.647661 3.767584 10 H 3.270640 3.636469 2.422019 2.625006 3.874264 11 H 3.400805 3.807272 1.102144 2.166771 4.308665 12 H 2.166772 1.102144 3.807272 3.400805 2.516872 13 C 2.888584 2.520759 1.488716 2.490620 3.984281 14 H 3.835500 3.299755 2.157219 3.389034 4.932353 15 H 3.469162 3.255734 2.111722 2.976304 4.500418 16 C 2.490617 1.488716 2.520759 2.888580 3.473309 17 H 3.389038 2.157220 3.299770 3.835508 4.311214 18 H 2.976285 2.111720 3.255716 3.469135 3.820855 19 O 4.535483 3.724748 3.724735 4.535479 5.404471 20 C 3.779086 2.847536 3.782391 4.181863 4.486128 21 O 4.519426 3.384328 4.849724 5.164060 5.112219 22 C 4.181865 3.782404 2.847532 3.779082 5.082620 23 O 5.164062 4.849741 3.384327 4.519420 6.102979 6 7 8 9 10 6 H 0.000000 7 C 3.767593 0.000000 8 H 3.874290 1.092657 0.000000 9 C 3.270667 1.396879 2.230277 0.000000 10 H 2.869547 2.230277 2.706203 1.092657 0.000000 11 H 2.516870 3.671937 4.406195 2.580678 2.489127 12 H 4.308666 2.580673 2.489111 3.671936 4.406184 13 C 3.473312 3.201689 4.047057 2.850419 3.501433 14 H 4.311212 3.407173 4.415510 2.899245 3.645690 15 H 3.820874 4.291749 5.069171 3.906965 4.425460 16 C 3.984276 2.850421 3.501430 3.201706 4.047067 17 H 4.932363 2.899267 3.645699 3.407219 4.415551 18 H 4.500386 3.906967 4.425455 4.291759 5.069168 19 O 5.404465 2.356942 3.348257 2.356942 3.348259 20 C 5.082623 1.488356 2.251467 2.323708 3.352364 21 O 6.102983 2.504843 2.932168 3.531793 4.539571 22 C 4.486118 2.323708 3.352362 1.488356 2.251467 23 O 5.112204 3.531792 4.539568 2.504842 2.932169 11 12 13 14 15 11 H 0.000000 12 H 4.884627 0.000000 13 C 2.205301 3.506776 0.000000 14 H 2.485952 4.169078 1.123778 0.000000 15 H 2.594368 4.214557 1.126704 1.800183 0.000000 16 C 3.506778 2.205302 1.521945 2.180132 2.169490 17 H 4.169098 2.485947 2.180132 2.293184 2.901661 18 H 4.214540 2.594377 2.169490 2.901677 2.258443 19 O 4.105791 4.105810 3.345877 2.755087 4.387164 20 C 4.457966 2.956052 3.484841 3.323747 4.571044 21 O 5.598001 3.108032 4.336706 4.172512 5.337837 22 C 2.956041 4.457980 2.945284 2.412421 3.968128 23 O 3.108022 5.598019 3.471724 2.689439 4.297646 16 17 18 19 20 16 C 0.000000 17 H 1.123777 0.000000 18 H 1.126704 1.800183 0.000000 19 O 3.345900 2.755147 4.387199 0.000000 20 C 2.945287 2.412447 3.968144 1.409821 0.000000 21 O 3.471714 2.689436 4.297657 2.234350 1.220124 22 C 3.484873 3.323816 4.571077 1.409821 2.279664 23 O 4.336747 4.172590 5.337880 2.234350 3.406730 21 22 23 21 O 0.000000 22 C 3.406730 0.000000 23 O 4.437982 1.220124 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176147 0.8785390 0.6743514 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3350776657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.122744 0.000000 0.014687 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512102905492E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.48D-07 Max=4.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913632 -0.002065101 0.000802390 2 6 -0.007829760 -0.002283654 0.004336572 3 6 -0.007829359 0.002283922 0.004336625 4 6 0.000913618 0.002064934 0.000802379 5 1 0.000435529 0.000154918 -0.000307793 6 1 0.000435504 -0.000154913 -0.000307761 7 6 0.006247484 0.001927516 -0.006442907 8 1 -0.000467010 0.000012215 0.000727973 9 6 0.006247366 -0.001927711 -0.006442503 10 1 -0.000466917 -0.000012192 0.000727955 11 1 -0.000189492 0.000019265 0.000183975 12 1 -0.000189522 -0.000019263 0.000184034 13 6 -0.000026378 0.000001388 -0.000041819 14 1 0.000029247 0.000025328 -0.000222835 15 1 0.000191194 -0.000077100 0.000206159 16 6 -0.000026180 -0.000001453 -0.000041778 17 1 0.000029368 -0.000025290 -0.000223091 18 1 0.000191320 0.000077061 0.000206268 19 8 0.000433570 0.000000013 0.001022601 20 6 0.000753900 -0.000023478 0.000209864 21 8 -0.000275572 -0.000108806 0.000036965 22 6 0.000754049 0.000023577 0.000209753 23 8 -0.000275592 0.000108821 0.000036975 ------------------------------------------------------------------- Cartesian Forces: Max 0.007829760 RMS 0.002270833 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 = 0.000012370 at pt 1 Maximum DWI gradient std dev = 0.028585628 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 0.26532 # 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 -2.366548 -0.707667 -0.651384 2 6 0 -1.468923 -1.363813 0.158884 3 6 0 -1.468895 1.363827 0.158917 4 6 0 -2.366535 0.707717 -0.651365 5 1 0 -2.961071 -1.249187 -1.401503 6 1 0 -2.961051 1.249268 -1.401468 7 6 0 0.253427 -0.693176 -1.117050 8 1 0 -0.159973 -1.358421 -1.878250 9 6 0 0.253435 0.693185 -1.117046 10 1 0 -0.159962 1.358441 -1.878237 11 1 0 -1.283612 2.444179 0.045852 12 1 0 -1.283659 -2.444166 0.045794 13 6 0 -1.030595 0.760922 1.446429 14 1 0 -0.017963 1.147032 1.742981 15 1 0 -1.749648 1.127640 2.233136 16 6 0 -1.030623 -0.760947 1.446415 17 1 0 -0.018012 -1.147101 1.742979 18 1 0 -1.749706 -1.127653 2.233102 19 8 0 2.013576 -0.000011 0.284769 20 6 0 1.362704 -1.139787 -0.230130 21 8 0 1.820320 -2.219276 0.105862 22 6 0 1.362721 1.139777 -0.230126 23 8 0 1.820354 2.219257 0.105868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375788 0.000000 3 C 2.398635 2.727640 0.000000 4 C 1.415384 2.398635 1.375788 0.000000 5 H 1.099719 2.162049 3.389593 2.178452 0.000000 6 H 2.178452 3.389593 2.162048 1.099719 2.498455 7 C 2.661075 2.245941 2.970816 3.007252 3.274608 8 H 2.607230 2.421424 3.643344 3.262374 2.843478 9 C 3.007247 2.970817 2.245943 2.661073 3.766534 10 H 3.262359 3.643337 2.421431 2.607224 3.856580 11 H 3.404853 3.814174 1.101942 2.161975 4.306932 12 H 2.161975 1.101942 3.814174 3.404853 2.517212 13 C 2.888311 2.522776 1.487713 2.487631 3.984720 14 H 3.832589 3.304389 2.159042 3.382555 4.928644 15 H 3.474101 3.254023 2.106417 2.979469 4.508598 16 C 2.487628 1.487713 2.522776 2.888307 3.475003 17 H 3.382557 2.159042 3.304402 3.832596 4.308107 18 H 2.979453 2.106416 3.254008 3.474077 3.833083 19 O 4.534605 3.742138 3.742125 4.534600 5.399173 20 C 3.777764 2.866989 3.799657 4.183053 4.480972 21 O 4.515334 3.399080 4.864193 5.164343 5.106361 22 C 4.183055 3.799670 2.866985 3.777759 5.076854 23 O 5.164345 4.864211 3.399079 4.515329 6.096253 6 7 8 9 10 6 H 0.000000 7 C 3.766544 0.000000 8 H 3.856605 1.092188 0.000000 9 C 3.274606 1.386362 2.226977 0.000000 10 H 2.843471 2.226977 2.716862 1.092188 0.000000 11 H 2.517211 3.682096 4.407324 2.604002 2.478616 12 H 4.306933 2.603998 2.478600 3.682096 4.407313 13 C 3.475005 3.214738 4.037708 2.867877 3.488328 14 H 4.308106 3.411715 4.405766 2.908502 3.630162 15 H 3.833098 4.307137 5.060737 3.927443 4.414041 16 C 3.984715 2.867880 3.488324 3.214753 4.037718 17 H 4.928652 2.908521 3.630166 3.411756 4.405802 18 H 4.508570 3.927446 4.414036 4.307147 5.060736 19 O 5.399167 2.354507 3.353840 2.354506 3.353842 20 C 5.076857 1.488820 2.254473 2.318811 3.357963 21 O 6.096257 2.505923 2.932462 3.526055 4.545132 22 C 4.480963 2.318811 3.357961 1.488820 2.254473 23 O 5.106347 3.526055 4.545130 2.505923 2.932462 11 12 13 14 15 11 H 0.000000 12 H 4.888346 0.000000 13 C 2.204312 3.506908 0.000000 14 H 2.482882 4.168828 1.123586 0.000000 15 H 2.595126 4.214192 1.127133 1.799822 0.000000 16 C 3.506910 2.204312 1.521869 2.180325 2.168568 17 H 4.168846 2.482876 2.180324 2.294132 2.900562 18 H 4.214177 2.595134 2.168568 2.900576 2.255293 19 O 4.111277 4.111297 3.345960 2.751226 4.385155 20 C 4.463627 2.963237 3.485889 3.320986 4.571175 21 O 5.602304 3.112694 4.336636 4.170308 5.335898 22 C 2.963226 4.463642 2.946579 2.408214 3.969212 23 O 3.112683 5.602323 3.471564 2.684999 4.296721 16 17 18 19 20 16 C 0.000000 17 H 1.123586 0.000000 18 H 1.127133 1.799823 0.000000 19 O 3.345982 2.751280 4.385188 0.000000 20 C 2.946581 2.408233 3.969226 1.409909 0.000000 21 O 3.471553 2.684991 4.296728 2.234836 1.219672 22 C 3.485920 3.321050 4.571206 1.409910 2.279564 23 O 4.336676 4.170382 5.335941 2.234836 3.406687 21 22 23 21 O 0.000000 22 C 3.406687 0.000000 23 O 4.438533 1.219672 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147118 0.8758861 0.6730940 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0598615245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000082 0.000000 0.000136 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.531892939338E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.20D-08 Max=5.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238314 -0.002701409 0.001117411 2 6 -0.012411473 -0.003685617 0.007108665 3 6 -0.012411076 0.003685639 0.007108639 4 6 0.001238435 0.002701407 0.001117486 5 1 0.000643054 0.000208361 -0.000526115 6 1 0.000643036 -0.000208348 -0.000526113 7 6 0.010087831 0.002827860 -0.010211100 8 1 -0.000722063 -0.000109839 0.000916555 9 6 0.010087702 -0.002827923 -0.010211074 10 1 -0.000722036 0.000109848 0.000916521 11 1 -0.000428433 0.000135185 0.000376296 12 1 -0.000428460 -0.000135192 0.000376301 13 6 -0.000223987 0.000006723 0.000111439 14 1 0.000063894 0.000031002 -0.000399582 15 1 0.000347481 -0.000122664 0.000401432 16 6 -0.000223597 -0.000006717 0.000111394 17 1 0.000063956 -0.000030946 -0.000399652 18 1 0.000347598 0.000122612 0.000401478 19 8 0.000694844 -0.000000008 0.001924115 20 6 0.001491776 0.000068063 -0.000044216 21 8 -0.000434293 -0.000300671 0.000187122 22 6 0.001491761 -0.000068076 -0.000044126 23 8 -0.000434264 0.000300707 0.000187125 ------------------------------------------------------------------- Cartesian Forces: Max 0.012411473 RMS 0.003611078 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 = 0.000013809 at pt 19 Maximum DWI gradient std dev = 0.022462217 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.53055 # 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 -2.364838 -0.711283 -0.649829 2 6 0 -1.485270 -1.368464 0.168043 3 6 0 -1.485242 1.368478 0.168075 4 6 0 -2.364825 0.711333 -0.649810 5 1 0 -2.951879 -1.246578 -1.410254 6 1 0 -2.951859 1.246660 -1.410219 7 6 0 0.266757 -0.689036 -1.130127 8 1 0 -0.172287 -1.363213 -1.868171 9 6 0 0.266765 0.689045 -1.130122 10 1 0 -0.172275 1.363232 -1.868159 11 1 0 -1.291430 2.446893 0.052358 12 1 0 -1.291477 -2.446880 0.052300 13 6 0 -1.030997 0.760916 1.446735 14 1 0 -0.016688 1.147368 1.736593 15 1 0 -1.744095 1.125916 2.240143 16 6 0 -1.031026 -0.760942 1.446721 17 1 0 -0.016736 -1.147437 1.736590 18 1 0 -1.744152 -1.125929 2.240109 19 8 0 2.014229 -0.000011 0.286797 20 6 0 1.364888 -1.139663 -0.230477 21 8 0 1.819897 -2.219622 0.106119 22 6 0 1.364905 1.139652 -0.230473 23 8 0 1.819931 2.219603 0.106125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369102 0.000000 3 C 2.401678 2.736942 0.000000 4 C 1.422616 2.401678 1.369102 0.000000 5 H 1.099730 2.157966 3.388313 2.180900 0.000000 6 H 2.180900 3.388313 2.157966 1.099730 2.493238 7 C 2.675158 2.283958 2.998031 3.019431 3.278558 8 H 2.591651 2.422833 3.651340 3.255053 2.819473 9 C 3.019426 2.998033 2.283960 2.675157 3.766269 10 H 3.255038 3.651334 2.422841 2.591645 3.840181 11 H 3.408716 3.822029 1.101786 2.158097 4.305584 12 H 2.158098 1.101786 3.822029 3.408716 2.517285 13 C 2.888265 2.525010 1.486755 2.485368 3.985248 14 H 3.829282 3.308549 2.160044 3.376210 4.924325 15 H 3.480310 3.253078 2.102214 2.984796 4.518060 16 C 2.485366 1.486755 2.525010 2.888262 3.476755 17 H 3.376212 2.160043 3.308561 3.829289 4.304361 18 H 2.984782 2.102213 3.253064 3.480287 3.846857 19 O 4.534248 3.759423 3.759409 4.534243 5.394084 20 C 3.777595 2.886965 3.817441 4.184828 4.476358 21 O 4.512045 3.413566 4.878754 5.164671 5.100593 22 C 4.184830 3.817455 2.886960 3.777590 5.071548 23 O 5.164673 4.878772 3.413565 4.512040 6.089663 6 7 8 9 10 6 H 0.000000 7 C 3.766279 0.000000 8 H 3.840206 1.091780 0.000000 9 C 3.278556 1.378081 2.224690 0.000000 10 H 2.819466 2.224690 2.726445 1.091780 0.000000 11 H 2.517284 3.695980 4.411102 2.629879 2.472896 12 H 4.305586 2.629875 2.472880 3.695980 4.411092 13 C 3.476757 3.229047 4.029629 2.886095 3.476882 14 H 4.304360 3.416256 4.395629 2.916927 3.614559 15 H 3.846871 4.323921 5.054165 3.948810 4.405119 16 C 3.985244 2.886097 3.476877 3.229062 4.029640 17 H 4.924333 2.916944 3.614562 3.416296 4.395664 18 H 4.518034 3.948812 4.405114 4.323931 5.054165 19 O 5.394078 2.352889 3.359026 2.352889 3.359027 20 C 5.071551 1.489405 2.257194 2.315039 3.362938 21 O 6.089667 2.506640 2.932585 3.521484 4.550095 22 C 4.476349 2.315039 3.362937 1.489405 2.257194 23 O 5.100579 3.521484 4.550093 2.506639 2.932585 11 12 13 14 15 11 H 0.000000 12 H 4.893773 0.000000 13 C 2.203323 3.507457 0.000000 14 H 2.479996 4.168999 1.123471 0.000000 15 H 2.595436 4.213833 1.127488 1.799432 0.000000 16 C 3.507458 2.203323 1.521857 2.180494 2.167537 17 H 4.169016 2.479990 2.180494 2.294805 2.899219 18 H 4.213819 2.595444 2.167537 2.899231 2.251845 19 O 4.119427 4.119447 3.346321 2.746454 4.382723 20 C 4.472069 2.974064 3.487908 3.317925 4.571934 21 O 5.608886 3.120127 4.336871 4.167506 5.333733 22 C 2.974052 4.472084 2.949036 2.403790 3.971147 23 O 3.120115 5.608906 3.471714 2.679791 4.295633 16 17 18 19 20 16 C 0.000000 17 H 1.123471 0.000000 18 H 1.127488 1.799434 0.000000 19 O 3.346343 2.746507 4.382755 0.000000 20 C 2.949038 2.403808 3.971160 1.409972 0.000000 21 O 3.471703 2.679782 4.295639 2.235415 1.219279 22 C 3.487939 3.317988 4.571965 1.409972 2.279315 23 O 4.336911 4.167579 5.333775 2.235415 3.406616 21 22 23 21 O 0.000000 22 C 3.406616 0.000000 23 O 4.439225 1.219279 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114538 0.8729297 0.6716911 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7388756334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000083 0.000000 0.000161 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.557860142685E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.55D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.05D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.61D-09 Max=9.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096293 -0.002541133 0.001010394 2 6 -0.014233572 -0.004338448 0.008484302 3 6 -0.014233175 0.004338472 0.008484317 4 6 0.001096406 0.002541142 0.001010438 5 1 0.000710079 0.000219093 -0.000601779 6 1 0.000710063 -0.000219079 -0.000601775 7 6 0.011752976 0.002550118 -0.011950751 8 1 -0.000706338 -0.000143276 0.000885511 9 6 0.011752864 -0.002550175 -0.011950754 10 1 -0.000706304 0.000143275 0.000885486 11 1 -0.000721266 0.000241332 0.000576817 12 1 -0.000721299 -0.000241335 0.000576819 13 6 -0.000566103 0.000031231 0.000441987 14 1 0.000086500 0.000019244 -0.000536315 15 1 0.000477916 -0.000145040 0.000568798 16 6 -0.000565737 -0.000031227 0.000441958 17 1 0.000086571 -0.000019193 -0.000536374 18 1 0.000478013 0.000144982 0.000568850 19 8 0.000766481 -0.000000007 0.002651644 20 6 0.002267728 0.000160690 -0.000584646 21 8 -0.000547908 -0.000451216 0.000379810 22 6 0.002267696 -0.000160706 -0.000584563 23 8 -0.000547885 0.000451255 0.000379826 ------------------------------------------------------------------- Cartesian Forces: Max 0.014233572 RMS 0.004184206 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 = 0.000010289 at pt 45 Maximum DWI gradient std dev = 0.014084135 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.79577 # 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 -2.363585 -0.714140 -0.648671 2 6 0 -1.501360 -1.373200 0.177518 3 6 0 -1.501331 1.373214 0.177551 4 6 0 -2.363572 0.714190 -0.648651 5 1 0 -2.943029 -1.244116 -1.418627 6 1 0 -2.943009 1.244197 -1.418592 7 6 0 0.280100 -0.685931 -1.143399 8 1 0 -0.182232 -1.367376 -1.859691 9 6 0 0.280108 0.685940 -1.143394 10 1 0 -0.182220 1.367396 -1.859679 11 1 0 -1.302575 2.450511 0.060922 12 1 0 -1.302623 -2.450498 0.060865 13 6 0 -1.031790 0.760939 1.447426 14 1 0 -0.015257 1.147485 1.729125 15 1 0 -1.737483 1.124184 2.248608 16 6 0 -1.031818 -0.760965 1.447413 17 1 0 -0.015303 -1.147553 1.729121 18 1 0 -1.737540 -1.124199 2.248574 19 8 0 2.014835 -0.000011 0.289198 20 6 0 1.367752 -1.139467 -0.231472 21 8 0 1.819425 -2.220035 0.106517 22 6 0 1.367769 1.139456 -0.231468 23 8 0 1.819459 2.220017 0.106523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363958 0.000000 3 C 2.404822 2.746414 0.000000 4 C 1.428330 2.404821 1.363958 0.000000 5 H 1.099756 2.154705 3.387726 2.182566 0.000000 6 H 2.182566 3.387726 2.154704 1.099756 2.488313 7 C 2.689725 2.321801 3.026299 3.032180 3.282663 8 H 2.579068 2.427005 3.660767 3.249274 2.798523 9 C 3.032175 3.026301 2.321802 2.689724 3.766892 10 H 3.249259 3.660761 2.427013 2.579063 3.825779 11 H 3.412372 3.830650 1.101670 2.154999 4.304698 12 H 2.155000 1.101669 3.830649 3.412372 2.516980 13 C 2.888453 2.527393 1.485912 2.483822 3.985893 14 H 3.825468 3.312075 2.160267 3.369889 4.919344 15 H 3.487930 3.253013 2.099300 2.992356 4.528884 16 C 2.483820 1.485912 2.527392 2.888449 3.478555 17 H 3.369891 2.160266 3.312086 3.825475 4.299909 18 H 2.992342 2.099299 3.252999 3.487909 3.862118 19 O 4.534329 3.776472 3.776458 4.534324 5.389329 20 C 3.778603 2.907526 3.835688 4.187226 4.472485 21 O 4.509502 3.427796 4.893251 5.165019 5.095041 22 C 4.187228 3.835702 2.907521 3.778598 5.066926 23 O 5.165022 4.893270 3.427794 4.509496 6.083386 6 7 8 9 10 6 H 0.000000 7 C 3.766903 0.000000 8 H 3.825804 1.091417 0.000000 9 C 3.282661 1.371871 2.223274 0.000000 10 H 2.798516 2.223274 2.734772 1.091417 0.000000 11 H 2.516978 3.713828 4.418166 2.658755 2.473266 12 H 4.304699 2.658751 2.473250 3.713828 4.418156 13 C 3.478556 3.244513 4.023494 2.905005 3.467925 14 H 4.299908 3.420533 4.385432 2.924317 3.599409 15 H 3.862130 4.341989 5.050228 3.970946 4.399547 16 C 3.985889 2.905007 3.467920 3.244529 4.023505 17 H 4.919352 2.924334 3.599411 3.420571 4.385466 18 H 4.528859 3.970948 4.399541 4.341999 5.050228 19 O 5.389324 2.352047 3.363705 2.352047 3.363706 20 C 5.066929 1.490065 2.259534 2.312290 3.367170 21 O 6.083391 2.507048 2.932513 3.518020 4.554357 22 C 4.472476 2.312289 3.367168 1.490065 2.259534 23 O 5.095027 3.518020 4.554355 2.507048 2.932512 11 12 13 14 15 11 H 0.000000 12 H 4.901009 0.000000 13 C 2.202356 3.508452 0.000000 14 H 2.477491 4.169639 1.123438 0.000000 15 H 2.595044 4.213511 1.127759 1.799019 0.000000 16 C 3.508453 2.202356 1.521905 2.180583 2.166487 17 H 4.169655 2.477486 2.180583 2.295039 2.897682 18 H 4.213498 2.595053 2.166487 2.897695 2.248383 19 O 4.130663 4.130683 3.347008 2.740694 4.379839 20 C 4.483758 2.989175 3.491138 3.314634 4.573554 21 O 5.618093 3.130875 4.337474 4.164025 5.331412 22 C 2.989163 4.483773 2.952939 2.399322 3.974116 23 O 3.130863 5.618113 3.472255 2.673825 4.294324 16 17 18 19 20 16 C 0.000000 17 H 1.123438 0.000000 18 H 1.127759 1.799021 0.000000 19 O 3.347030 2.740746 4.379870 0.000000 20 C 2.952940 2.399340 3.974129 1.410025 0.000000 21 O 3.472244 2.673815 4.294329 2.236083 1.218964 22 C 3.491169 3.314696 4.573585 1.410025 2.278923 23 O 4.337514 4.164097 5.331454 2.236083 3.406524 21 22 23 21 O 0.000000 22 C 3.406524 0.000000 23 O 4.440052 1.218964 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078755 0.8696668 0.6701540 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3724164633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000085 0.000000 0.000183 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.585902164359E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=9.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.32D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809092 -0.002029781 0.000748185 2 6 -0.014350260 -0.004358848 0.008832126 3 6 -0.014349893 0.004358875 0.008832153 4 6 0.000809195 0.002029808 0.000748203 5 1 0.000683352 0.000202590 -0.000583795 6 1 0.000683339 -0.000202578 -0.000583796 7 6 0.011994909 0.001908687 -0.012246177 8 1 -0.000541568 -0.000133042 0.000720638 9 6 0.011994831 -0.001908753 -0.012246201 10 1 -0.000541535 0.000133039 0.000720612 11 1 -0.000994954 0.000321412 0.000745166 12 1 -0.000994990 -0.000321414 0.000745164 13 6 -0.000945614 0.000056502 0.000835326 14 1 0.000093196 -0.000002450 -0.000625031 15 1 0.000568693 -0.000141653 0.000681185 16 6 -0.000945267 -0.000056510 0.000835305 17 1 0.000093264 0.000002500 -0.000625080 18 1 0.000568780 0.000141591 0.000681235 19 8 0.000691861 -0.000000002 0.003140282 20 6 0.002945308 0.000224240 -0.001246218 21 8 -0.000608512 -0.000537020 0.000568413 22 6 0.002945261 -0.000224257 -0.001246131 23 8 -0.000608487 0.000537063 0.000568437 ------------------------------------------------------------------- Cartesian Forces: Max 0.014350260 RMS 0.004267552 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= -0.0029948652 Current lowest Hessian eigenvalue = 0.0000004736 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006457 at pt 45 Maximum DWI gradient std dev = 0.010409948 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.06100 # 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 -2.362694 -0.716339 -0.647856 2 6 0 -1.517172 -1.377814 0.187161 3 6 0 -1.517143 1.377828 0.187193 4 6 0 -2.362681 0.716390 -0.647837 5 1 0 -2.934730 -1.241877 -1.426405 6 1 0 -2.934711 1.241958 -1.426370 7 6 0 0.293371 -0.683655 -1.156693 8 1 0 -0.189471 -1.370876 -1.853189 9 6 0 0.293379 0.683663 -1.156688 10 1 0 -0.189458 1.370896 -1.853177 11 1 0 -1.317174 2.454931 0.071557 12 1 0 -1.317222 -2.454918 0.071499 13 6 0 -1.033013 0.760984 1.448552 14 1 0 -0.013751 1.147328 1.720672 15 1 0 -1.729915 1.122627 2.258360 16 6 0 -1.033040 -0.761010 1.448538 17 1 0 -0.013797 -1.147395 1.720667 18 1 0 -1.729970 -1.122642 2.258328 19 8 0 2.015352 -0.000011 0.291937 20 6 0 1.371330 -1.139217 -0.233207 21 8 0 1.818917 -2.220498 0.107061 22 6 0 1.371347 1.139206 -0.233203 23 8 0 1.818951 2.220479 0.107067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360040 0.000000 3 C 2.407862 2.755642 0.000000 4 C 1.432729 2.407861 1.360040 0.000000 5 H 1.099798 2.152103 3.387640 2.183625 0.000000 6 H 2.183625 3.387640 2.152103 1.099798 2.483835 7 C 2.704563 2.359208 3.055110 3.045270 3.287095 8 H 2.569853 2.434310 3.671682 3.245365 2.781229 9 C 3.045265 3.055112 2.359210 2.704561 3.768440 10 H 3.245351 3.671677 2.434318 2.569848 3.813821 11 H 3.415789 3.839700 1.101594 2.152472 4.304272 12 H 2.152472 1.101594 3.839699 3.415789 2.516251 13 C 2.888851 2.529817 1.485228 2.482912 3.986648 14 H 3.821087 3.314856 2.159831 3.363482 4.913707 15 H 3.496898 3.253818 2.097649 3.001900 4.540920 16 C 2.482910 1.485228 2.529817 2.888847 3.480367 17 H 3.363484 2.159831 3.314867 3.821094 4.294746 18 H 3.001887 2.097648 3.253804 3.496878 3.878521 19 O 4.534713 3.793158 3.793143 4.534708 5.385002 20 C 3.780700 2.928665 3.854287 4.190230 4.469499 21 O 4.507578 3.441805 4.907511 5.165359 5.089831 22 C 4.190232 3.854301 2.928660 3.780695 5.063160 23 O 5.165362 4.907530 3.441803 4.507573 6.077576 6 7 8 9 10 6 H 0.000000 7 C 3.768451 0.000000 8 H 3.813846 1.091109 0.000000 9 C 3.287094 1.367318 2.222474 0.000000 10 H 2.781223 2.222474 2.741772 1.091109 0.000000 11 H 2.516250 3.735394 4.428675 2.690697 2.480216 12 H 4.304274 2.690694 2.480200 3.735394 4.428665 13 C 3.480369 3.260916 4.019687 2.924477 3.461934 14 H 4.294745 3.424331 4.375467 2.930616 3.585143 15 H 3.878532 4.361069 5.049294 3.993615 4.397657 16 C 3.986644 2.924479 3.461929 3.260931 4.019698 17 H 4.913715 2.930632 3.585144 3.424369 4.375501 18 H 4.540895 3.993618 4.397651 4.361079 5.049295 19 O 5.384997 2.351833 3.367801 2.351833 3.367802 20 C 5.063163 1.490758 2.261440 2.310344 3.370613 21 O 6.077581 2.507240 2.932245 3.515463 4.557874 22 C 4.469490 2.310344 3.370612 1.490758 2.261440 23 O 5.089817 3.515463 4.557873 2.507240 2.932244 11 12 13 14 15 11 H 0.000000 12 H 4.909848 0.000000 13 C 2.201435 3.509853 0.000000 14 H 2.475543 4.170729 1.123479 0.000000 15 H 2.593742 4.213253 1.127940 1.798593 0.000000 16 C 3.509855 2.201436 1.521994 2.180541 2.165533 17 H 4.170744 2.475538 2.180541 2.294724 2.896062 18 H 4.213240 2.593750 2.165533 2.896074 2.245269 19 O 4.145002 4.145023 3.348044 2.734032 4.376547 20 C 4.498759 3.008692 3.495703 3.311251 4.576196 21 O 5.629916 3.145089 4.338471 4.159888 5.329051 22 C 3.008680 4.498775 2.958428 2.395034 3.978189 23 O 3.145077 5.629937 3.473242 2.667241 4.292761 16 17 18 19 20 16 C 0.000000 17 H 1.123479 0.000000 18 H 1.127940 1.798594 0.000000 19 O 3.348066 2.734083 4.376578 0.000000 20 C 2.958429 2.395051 3.978201 1.410082 0.000000 21 O 3.473230 2.667230 4.292766 2.236812 1.218723 22 C 3.495733 3.311311 4.576227 1.410082 2.278423 23 O 4.338511 4.159958 5.329093 2.236812 3.406422 21 22 23 21 O 0.000000 22 C 3.406422 0.000000 23 O 4.440977 1.218723 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040619 0.8661248 0.6685075 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9670681622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000090 0.000000 0.000202 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.613630926081E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.32D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548009 -0.001488864 0.000481611 2 6 -0.013593598 -0.003968611 0.008548991 3 6 -0.013593279 0.003968647 0.008549018 4 6 0.000548103 0.001488905 0.000481602 5 1 0.000604453 0.000171518 -0.000514280 6 1 0.000604445 -0.000171507 -0.000514285 7 6 0.011463216 0.001314861 -0.011683796 8 1 -0.000331633 -0.000105782 0.000507788 9 6 0.011463177 -0.001314937 -0.011683829 10 1 -0.000331604 0.000105779 0.000507763 11 1 -0.001204798 0.000361613 0.000862650 12 1 -0.001204835 -0.000361614 0.000862645 13 6 -0.001289248 0.000070936 0.001198581 14 1 0.000084157 -0.000026560 -0.000665982 15 1 0.000614054 -0.000118114 0.000731484 16 6 -0.001288929 -0.000070955 0.001198566 17 1 0.000084221 0.000026607 -0.000666025 18 1 0.000614132 0.000118051 0.000731529 19 8 0.000536979 0.000000002 0.003364124 20 6 0.003448880 0.000248450 -0.001863150 21 8 -0.000612375 -0.000555426 0.000714017 22 6 0.003448828 -0.000248468 -0.001863077 23 8 -0.000612353 0.000555470 0.000714055 ------------------------------------------------------------------- Cartesian Forces: Max 0.013593598 RMS 0.004087027 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 = 0.000003618 at pt 34 Maximum DWI gradient std dev = 0.008153744 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.32623 # 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 -2.362067 -0.718010 -0.647327 2 6 0 -1.532706 -1.382130 0.196852 3 6 0 -1.532677 1.382144 0.196885 4 6 0 -2.362053 0.718061 -0.647308 5 1 0 -2.927172 -1.239926 -1.433411 6 1 0 -2.927152 1.240008 -1.433375 7 6 0 0.306521 -0.681985 -1.169854 8 1 0 -0.193976 -1.373719 -1.848806 9 6 0 0.306529 0.681994 -1.169849 10 1 0 -0.193962 1.373738 -1.848794 11 1 0 -1.335033 2.459941 0.084107 12 1 0 -1.335081 -2.459928 0.084049 13 6 0 -1.034682 0.761037 1.450122 14 1 0 -0.012296 1.146880 1.711435 15 1 0 -1.721621 1.121402 2.269090 16 6 0 -1.034709 -0.761062 1.450108 17 1 0 -0.012341 -1.146947 1.711430 18 1 0 -1.721675 -1.121418 2.269058 19 8 0 2.015757 -0.000011 0.294927 20 6 0 1.375598 -1.138939 -0.235693 21 8 0 1.818402 -2.220983 0.107740 22 6 0 1.375614 1.138929 -0.235688 23 8 0 1.818436 2.220964 0.107746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357031 0.000000 3 C 2.410649 2.764273 0.000000 4 C 1.436071 2.410648 1.357031 0.000000 5 H 1.099849 2.150003 3.387880 2.184269 0.000000 6 H 2.184269 3.387880 2.150003 1.099849 2.479935 7 C 2.719502 2.396006 3.084031 3.058508 3.292040 8 H 2.564006 2.444788 3.683986 3.243409 2.767818 9 C 3.058503 3.084034 2.396007 2.719500 3.770949 10 H 3.243395 3.683981 2.444797 2.564001 3.804500 11 H 3.418942 3.848804 1.101558 2.150322 4.304275 12 H 2.150323 1.101558 3.848804 3.418942 2.515122 13 C 2.889432 2.532168 1.484714 2.482533 3.987496 14 H 3.816149 3.316851 2.158882 3.356920 4.907484 15 H 3.507007 3.255385 2.097074 3.013008 4.553870 16 C 2.482532 1.484714 2.532167 2.889429 3.482155 17 H 3.356923 2.158881 3.316861 3.816156 4.288928 18 H 3.012996 2.097074 3.255372 3.506987 3.895580 19 O 4.535274 3.809392 3.809377 4.535269 5.381179 20 C 3.783749 2.950334 3.873118 4.193795 4.467499 21 O 4.506148 3.455653 4.921402 5.165683 5.085084 22 C 4.193796 3.873133 2.950327 3.783744 5.060381 23 O 5.165685 4.921420 3.455651 4.506142 6.072373 6 7 8 9 10 6 H 0.000000 7 C 3.770960 0.000000 8 H 3.804524 1.090857 0.000000 9 C 3.292039 1.363979 2.222035 0.000000 10 H 2.767812 2.222035 2.747457 1.090857 0.000000 11 H 2.515121 3.760162 4.442422 2.725477 2.493589 12 H 4.304276 2.725474 2.493572 3.760162 4.442413 13 C 3.482156 3.278019 4.018320 2.944374 3.459055 14 H 4.288927 3.427567 4.365976 2.935910 3.572072 15 H 3.895590 4.380856 5.051376 4.016562 4.399362 16 C 3.987493 2.944376 3.459048 3.278034 4.018331 17 H 4.907492 2.935926 3.572072 3.427604 4.366009 18 H 4.553847 4.016565 4.399356 4.380866 5.051378 19 O 5.381174 2.352055 3.371288 2.352055 3.371289 20 C 5.060385 1.491439 2.262922 2.308972 3.373302 21 O 6.072378 2.507298 2.931824 3.513583 4.560663 22 C 4.467491 2.308972 3.373301 1.491439 2.262922 23 O 5.085070 3.513582 4.560662 2.507298 2.931823 11 12 13 14 15 11 H 0.000000 12 H 4.919869 0.000000 13 C 2.200564 3.511554 0.000000 14 H 2.474259 4.172195 1.123580 0.000000 15 H 2.591388 4.213044 1.128033 1.798171 0.000000 16 C 3.511555 2.200565 1.522099 2.180336 2.164775 17 H 4.172210 2.474254 2.180336 2.293827 2.894482 18 H 4.213032 2.591396 2.164775 2.894494 2.242820 19 O 4.162163 4.162185 3.349455 2.726693 4.372972 20 C 4.516827 3.032330 3.501618 3.307949 4.579939 21 O 5.644090 3.162612 4.339875 4.155213 5.326794 22 C 3.032318 4.516843 2.965516 2.391161 3.983352 23 O 3.162599 5.644111 3.474715 2.660274 4.290973 16 17 18 19 20 16 C 0.000000 17 H 1.123580 0.000000 18 H 1.128033 1.798172 0.000000 19 O 3.349476 2.726743 4.373002 0.000000 20 C 2.965518 2.391177 3.983364 1.410149 0.000000 21 O 3.474703 2.660262 4.290977 2.237566 1.218540 22 C 3.501648 3.308008 4.579970 1.410149 2.277868 23 O 4.339914 4.155282 5.326836 2.237567 3.406319 21 22 23 21 O 0.000000 22 C 3.406319 0.000000 23 O 4.441947 1.218540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001088 0.8623403 0.6667764 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5313848053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000102 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639859131300E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359036 -0.001049043 0.000265436 2 6 -0.012477469 -0.003385245 0.007952707 3 6 -0.012477206 0.003385290 0.007952732 4 6 0.000359121 0.001049092 0.000265403 5 1 0.000504569 0.000135329 -0.000425605 6 1 0.000504566 -0.000135320 -0.000425612 7 6 0.010594557 0.000885291 -0.010707216 8 1 -0.000140073 -0.000076322 0.000304709 9 6 0.010594552 -0.000885373 -0.010707259 10 1 -0.000140050 0.000076317 0.000304687 11 1 -0.001332622 0.000361885 0.000926020 12 1 -0.001332657 -0.000361885 0.000926014 13 6 -0.001563575 0.000072124 0.001480588 14 1 0.000062257 -0.000047108 -0.000665554 15 1 0.000616598 -0.000085261 0.000728443 16 6 -0.001563281 -0.000072152 0.001480573 17 1 0.000062316 0.000047150 -0.000665592 18 1 0.000616668 0.000085199 0.000728483 19 8 0.000368059 0.000000005 0.003339124 20 6 0.003751497 0.000238329 -0.002325500 21 8 -0.000559165 -0.000520636 0.000796408 22 6 0.003751453 -0.000238347 -0.002325443 23 8 -0.000559151 0.000520680 0.000796456 ------------------------------------------------------------------- Cartesian Forces: Max 0.012477469 RMS 0.003788264 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 = 0.000001820 at pt 34 Maximum DWI gradient std dev = 0.006453503 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.59147 # 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 -2.361628 -0.719277 -0.647030 2 6 0 -1.547982 -1.386034 0.206522 3 6 0 -1.547953 1.386048 0.206554 4 6 0 -2.361615 0.719328 -0.647011 5 1 0 -2.920465 -1.238304 -1.439555 6 1 0 -2.920446 1.238386 -1.439520 7 6 0 0.319540 -0.680738 -1.182781 8 1 0 -0.195968 -1.375949 -1.846464 9 6 0 0.319548 0.680746 -1.182776 10 1 0 -0.195955 1.375968 -1.846452 11 1 0 -1.355696 2.465279 0.098294 12 1 0 -1.355746 -2.465266 0.098236 13 6 0 -1.036801 0.761085 1.452116 14 1 0 -0.011040 1.146169 1.701686 15 1 0 -1.712917 1.120591 2.280439 16 6 0 -1.036828 -0.761111 1.452103 17 1 0 -0.011084 -1.146235 1.701680 18 1 0 -1.712970 -1.120608 2.280408 19 8 0 2.016053 -0.000011 0.298044 20 6 0 1.380480 -1.138658 -0.238856 21 8 0 1.817922 -2.221463 0.108523 22 6 0 1.380497 1.138648 -0.238852 23 8 0 1.817956 2.221444 0.108529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354672 0.000000 3 C 2.413103 2.772082 0.000000 4 C 1.438605 2.413103 1.354672 0.000000 5 H 1.099902 2.148279 3.388317 2.184666 0.000000 6 H 2.184666 3.388317 2.148279 1.099902 2.476691 7 C 2.734443 2.432128 3.112778 3.071779 3.297643 8 H 2.561238 2.458209 3.697482 3.243285 2.758152 9 C 3.071774 3.112780 2.432129 2.734441 3.774438 10 H 3.243271 3.697477 2.458218 2.561234 3.797755 11 H 3.421813 3.857629 1.101555 2.148417 4.304650 12 H 2.148418 1.101554 3.857629 3.421813 2.513679 13 C 2.890165 2.534350 1.484345 2.482581 3.988422 14 H 3.810724 3.318095 2.157559 3.350189 4.900802 15 H 3.517956 3.257530 2.097303 3.025191 4.567375 16 C 2.482580 1.484345 2.534350 2.890162 3.483890 17 H 3.350192 2.157558 3.318105 3.810730 4.282561 18 H 3.025180 2.097302 3.257518 3.517937 3.912802 19 O 4.535923 3.825151 3.825136 4.535918 5.377902 20 C 3.787592 2.972448 3.892075 4.197853 4.466513 21 O 4.505115 3.469417 4.934861 5.166005 5.080892 22 C 4.197855 3.892090 2.972441 3.787587 5.058642 23 O 5.166008 4.934880 3.469414 4.505109 6.067872 6 7 8 9 10 6 H 0.000000 7 C 3.774449 0.000000 8 H 3.797780 1.090662 0.000000 9 C 3.297642 1.361484 2.221764 0.000000 10 H 2.758147 2.221764 2.751917 1.090662 0.000000 11 H 2.513678 3.787478 4.458933 2.762634 2.512695 12 H 4.304651 2.762631 2.512678 3.787479 4.458925 13 C 3.483891 3.295633 4.019271 2.964591 3.459141 14 H 4.282560 3.430309 4.357137 2.940413 3.560377 15 H 3.912812 4.401086 5.056201 4.039584 4.404273 16 C 3.988419 2.964592 3.459134 3.295648 4.019283 17 H 4.900810 2.940428 3.560376 3.430345 4.357170 18 H 4.567353 4.039587 4.404266 4.401096 5.056204 19 O 5.377897 2.352528 3.374190 2.352528 3.374191 20 C 5.058646 1.492072 2.264045 2.307985 3.375331 21 O 6.067876 2.507279 2.931318 3.512178 4.562800 22 C 4.466504 2.307985 3.375330 1.492072 2.264045 23 O 5.080877 3.512178 4.562799 2.507279 2.931317 11 12 13 14 15 11 H 0.000000 12 H 4.930546 0.000000 13 C 2.199729 3.513411 0.000000 14 H 2.473665 4.173936 1.123726 0.000000 15 H 2.587963 4.212832 1.128049 1.797775 0.000000 16 C 3.513412 2.199730 1.522195 2.179965 2.164263 17 H 4.173950 2.473659 2.179964 2.292403 2.893042 18 H 4.212820 2.587970 2.164263 2.893053 2.241198 19 O 4.181656 4.181678 3.351279 2.719015 4.369308 20 C 4.537477 3.059485 3.508797 3.304915 4.584774 21 O 5.660169 3.183035 4.341691 4.150206 5.324787 22 C 3.059472 4.537493 2.974097 2.387910 3.989531 23 O 3.183022 5.660190 3.476711 2.653223 4.289072 16 17 18 19 20 16 C 0.000000 17 H 1.123726 0.000000 18 H 1.128049 1.797776 0.000000 19 O 3.351299 2.719064 4.369338 0.000000 20 C 2.974098 2.387925 3.989542 1.410224 0.000000 21 O 3.476698 2.653211 4.289075 2.238308 1.218398 22 C 3.508827 3.304973 4.584805 1.410224 2.277306 23 O 4.341730 4.150275 5.324829 2.238308 3.406223 21 22 23 21 O 0.000000 22 C 3.406223 0.000000 23 O 4.442907 1.218398 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1961014 0.8583482 0.6649784 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0734621523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000121 0.000000 0.000226 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.664101949485E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231987 -0.000730155 0.000110159 2 6 -0.011281617 -0.002768348 0.007248842 3 6 -0.011281398 0.002768395 0.007248857 4 6 0.000232060 0.000730211 0.000110113 5 1 0.000405113 0.000100622 -0.000338652 6 1 0.000405115 -0.000100616 -0.000338662 7 6 0.009638944 0.000603007 -0.009603817 8 1 0.000008367 -0.000050574 0.000138992 9 6 0.009638948 -0.000603092 -0.009603863 10 1 0.000008390 0.000050568 0.000138969 11 1 -0.001381555 0.000331437 0.000941849 12 1 -0.001381586 -0.000331434 0.000941842 13 6 -0.001765273 0.000063611 0.001668230 14 1 0.000031943 -0.000060724 -0.000633770 15 1 0.000585018 -0.000053499 0.000688946 16 6 -0.001765002 -0.000063644 0.001668214 17 1 0.000031996 0.000060763 -0.000633804 18 1 0.000585081 0.000053441 0.000688980 19 8 0.000235493 0.000000010 0.003114150 20 6 0.003863298 0.000205953 -0.002591516 21 8 -0.000454293 -0.000453461 0.000813677 22 6 0.003863257 -0.000205973 -0.002591468 23 8 -0.000454285 0.000453503 0.000813731 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281617 RMS 0.003453909 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 = 0.000000762 at pt 34 Maximum DWI gradient std dev = 0.005244964 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.85674 # 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 -2.361327 -0.720245 -0.646912 2 6 0 -1.563037 -1.389483 0.216142 3 6 0 -1.563008 1.389497 0.216175 4 6 0 -2.361314 0.720296 -0.646893 5 1 0 -2.914626 -1.237013 -1.444850 6 1 0 -2.914606 1.237095 -1.444815 7 6 0 0.332453 -0.679778 -1.195432 8 1 0 -0.195793 -1.377640 -1.845951 9 6 0 0.332461 0.679786 -1.195427 10 1 0 -0.195779 1.377659 -1.845940 11 1 0 -1.378573 2.470685 0.113777 12 1 0 -1.378623 -2.470672 0.113719 13 6 0 -1.039369 0.761119 1.454500 14 1 0 -0.010136 1.145257 1.691712 15 1 0 -1.704139 1.120182 2.292087 16 6 0 -1.039396 -0.761144 1.454487 17 1 0 -0.010179 -1.145322 1.691706 18 1 0 -1.704192 -1.120200 2.292057 19 8 0 2.016274 -0.000011 0.301149 20 6 0 1.385866 -1.138394 -0.242566 21 8 0 1.817531 -2.221916 0.109372 22 6 0 1.385883 1.138384 -0.242562 23 8 0 1.817565 2.221898 0.109378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352778 0.000000 3 C 2.415211 2.778980 0.000000 4 C 1.440541 2.415211 1.352778 0.000000 5 H 1.099951 2.146842 3.388868 2.184937 0.000000 6 H 2.184937 3.388868 2.146842 1.099951 2.474109 7 C 2.749357 2.467612 3.141226 3.085041 3.303974 8 H 2.561133 2.474212 3.711965 3.244774 2.751856 9 C 3.085037 3.141229 2.467612 2.749355 3.778876 10 H 3.244760 3.711961 2.474221 2.561129 3.793351 11 H 3.424396 3.865929 1.101576 2.146686 4.305323 12 H 2.146687 1.101576 3.865928 3.424396 2.512042 13 C 2.891011 2.536306 1.484085 2.482954 3.989404 14 H 3.804912 3.318691 2.155985 3.343307 4.893801 15 H 3.529418 3.260043 2.098062 3.037992 4.581086 16 C 2.482952 1.484085 2.536305 2.891008 3.485554 17 H 3.343310 2.155985 3.318701 3.804919 4.275768 18 H 3.037981 2.098061 3.260031 3.529400 3.929792 19 O 4.536623 3.840485 3.840470 4.536617 5.375170 20 C 3.792071 2.994911 3.911078 4.202329 4.466480 21 O 4.504424 3.483187 4.947904 5.166362 5.077297 22 C 4.202331 3.911093 2.994904 3.792066 5.057903 23 O 5.166365 4.947923 3.483184 4.504418 6.064101 6 7 8 9 10 6 H 0.000000 7 C 3.778887 0.000000 8 H 3.793376 1.090519 0.000000 9 C 3.303973 1.359564 2.221539 0.000000 10 H 2.751851 2.221539 2.755299 1.090519 0.000000 11 H 2.512041 3.816681 4.477624 2.801602 2.536572 12 H 4.305324 2.801600 2.536555 3.816682 4.477615 13 C 3.485555 3.313642 4.022299 2.985072 3.461888 14 H 4.275766 3.432742 4.349084 2.944420 3.550134 15 H 3.929801 4.421579 5.063358 4.062567 4.411883 16 C 3.989402 2.985073 3.461881 3.313656 4.022311 17 H 4.893809 2.944434 3.550132 3.432777 4.349117 18 H 4.581065 4.062570 4.411876 4.421589 5.063361 19 O 5.375165 2.353102 3.376557 2.353102 3.376558 20 C 5.057906 1.492636 2.264890 2.307247 3.376823 21 O 6.064106 2.507222 2.930796 3.511098 4.564384 22 C 4.466471 2.307246 3.376822 1.492636 2.264890 23 O 5.077283 3.511098 4.564383 2.507222 2.930795 11 12 13 14 15 11 H 0.000000 12 H 4.941358 0.000000 13 C 2.198912 3.515289 0.000000 14 H 2.473713 4.175854 1.123900 0.000000 15 H 2.583580 4.212539 1.128006 1.797422 0.000000 16 C 3.515290 2.198913 1.522263 2.179453 2.163989 17 H 4.175868 2.473708 2.179453 2.290579 2.891794 18 H 4.212528 2.583587 2.163990 2.891805 2.240383 19 O 4.202908 4.202930 3.353579 2.711391 4.365792 20 C 4.560105 3.089385 3.517094 3.302320 4.590618 21 O 5.677641 3.205823 4.343932 4.145120 5.323160 22 C 3.089372 4.560122 2.983990 2.385441 3.996626 23 O 3.205810 5.677663 3.479268 2.646399 4.287237 16 17 18 19 20 16 C 0.000000 17 H 1.123900 0.000000 18 H 1.128006 1.797423 0.000000 19 O 3.353599 2.711438 4.365822 0.000000 20 C 2.983991 2.385456 3.996636 1.410304 0.000000 21 O 3.479256 2.646386 4.287239 2.239004 1.218283 22 C 3.517124 3.302377 4.590648 1.410304 2.276778 23 O 4.343971 4.145188 5.323202 2.239004 3.406140 21 22 23 21 O 0.000000 22 C 3.406141 0.000000 23 O 4.443814 1.218283 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1921022 0.8541747 0.6631226 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5994495645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000145 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.686243118212E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=9.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.29D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=3.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144541 -0.000511324 0.000012615 2 6 -0.010141049 -0.002207958 0.006546703 3 6 -0.010140868 0.002208010 0.006546711 4 6 0.000144605 0.000511382 0.000012561 5 1 0.000318490 0.000071349 -0.000264029 6 1 0.000318494 -0.000071344 -0.000264040 7 6 0.008719096 0.000421643 -0.008531910 8 1 0.000113208 -0.000030098 0.000015588 9 6 0.008719114 -0.000421729 -0.008531957 10 1 0.000113227 0.000030092 0.000015565 11 1 -0.001367170 0.000283129 0.000921028 12 1 -0.001367199 -0.000283125 0.000921021 13 6 -0.001907650 0.000051072 0.001772171 14 1 -0.000002069 -0.000066815 -0.000581765 15 1 0.000530593 -0.000028906 0.000630096 16 6 -0.001907404 -0.000051108 0.001772153 17 1 -0.000002021 0.000066851 -0.000581798 18 1 0.000530652 0.000028851 0.000630124 19 8 0.000166001 0.000000009 0.002754006 20 6 0.003818115 0.000163706 -0.002673671 21 8 -0.000309393 -0.000372360 0.000776204 22 6 0.003818082 -0.000163723 -0.002673635 23 8 -0.000309395 0.000372397 0.000776262 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141049 RMS 0.003125578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.004509733 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.12203 # 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 -2.361138 -0.720995 -0.646920 2 6 0 -1.577921 -1.392485 0.225711 3 6 0 -1.577891 1.392499 0.225743 4 6 0 -2.361125 0.721046 -0.646901 5 1 0 -2.909575 -1.236023 -1.449384 6 1 0 -2.909556 1.236105 -1.449349 7 6 0 0.345301 -0.679015 -1.207811 8 1 0 -0.193784 -1.378872 -1.847031 9 6 0 0.345309 0.679024 -1.207807 10 1 0 -0.193769 1.378891 -1.847020 11 1 0 -1.403056 2.475945 0.130204 12 1 0 -1.403107 -2.475932 0.130146 13 6 0 -1.042391 0.761135 1.457235 14 1 0 -0.009721 1.144221 1.681775 15 1 0 -1.695598 1.120104 2.303797 16 6 0 -1.042417 -0.761160 1.457221 17 1 0 -0.009763 -1.144286 1.681768 18 1 0 -1.695649 -1.120123 2.303767 19 8 0 2.016479 -0.000011 0.304109 20 6 0 1.391634 -1.138161 -0.246670 21 8 0 1.817286 -2.222326 0.110241 22 6 0 1.391651 1.138150 -0.246666 23 8 0 1.817321 2.222308 0.110247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351226 0.000000 3 C 2.416996 2.784984 0.000000 4 C 1.442040 2.416996 1.351226 0.000000 5 H 1.099994 2.145630 3.389478 2.185153 0.000000 6 H 2.185153 3.389478 2.145629 1.099994 2.472128 7 C 2.764268 2.502560 3.169372 3.098311 3.311017 8 H 2.563298 2.492444 3.727283 3.247666 2.748464 9 C 3.098307 3.169374 2.502561 2.764266 3.784183 10 H 3.247653 3.727279 2.492453 2.563294 3.790975 11 H 3.426699 3.873558 1.101613 2.145101 4.306206 12 H 2.145102 1.101613 3.873557 3.426699 2.510326 13 C 2.891931 2.538015 1.483897 2.483556 3.990419 14 H 3.798817 3.318772 2.154258 3.336301 4.886602 15 H 3.541090 3.262728 2.099134 3.051031 4.594719 16 C 2.483555 1.483897 2.538014 2.891929 3.487137 17 H 3.336304 2.154257 3.318782 3.798824 4.268658 18 H 3.051021 2.099133 3.262716 3.541073 3.946289 19 O 4.537379 3.855495 3.855479 4.537374 5.372940 20 C 3.797042 3.017628 3.930075 4.207141 4.467270 21 O 4.504056 3.497056 4.960598 5.166800 5.074293 22 C 4.207143 3.930090 3.017622 3.797037 5.058041 23 O 5.166803 4.960617 3.497054 4.504050 6.061027 6 7 8 9 10 6 H 0.000000 7 C 3.784194 0.000000 8 H 3.790999 1.090419 0.000000 9 C 3.311016 1.358039 2.221298 0.000000 10 H 2.748459 2.221298 2.757763 1.090419 0.000000 11 H 2.510325 3.847183 4.497934 2.841828 2.564238 12 H 4.306207 2.841825 2.564221 3.847184 4.497926 13 C 3.487138 3.331995 4.027149 3.005811 3.466970 14 H 4.268656 3.435104 4.341929 2.948243 3.541375 15 H 3.946297 4.442239 5.072445 4.085488 4.421735 16 C 3.990417 3.005812 3.466962 3.332010 4.027161 17 H 4.886610 2.948257 3.541372 3.435139 4.341961 18 H 4.594699 4.085491 4.421727 4.442250 5.072449 19 O 5.372934 2.353675 3.378450 2.353675 3.378450 20 C 5.058045 1.493124 2.265535 2.306673 3.377895 21 O 6.061032 2.507152 2.930313 3.510242 4.565521 22 C 4.467261 2.306673 3.377895 1.493124 2.265534 23 O 5.074278 3.510242 4.565520 2.507152 2.930312 11 12 13 14 15 11 H 0.000000 12 H 4.951877 0.000000 13 C 2.198105 3.517084 0.000000 14 H 2.474317 4.177868 1.124092 0.000000 15 H 2.578448 4.212100 1.127921 1.797129 0.000000 16 C 3.517085 2.198105 1.522295 2.178845 2.163906 17 H 4.177881 2.474312 2.178845 2.288507 2.890747 18 H 4.212088 2.578455 2.163906 2.890758 2.240226 19 O 4.225379 4.225401 3.356446 2.704203 4.362674 20 C 4.584113 3.121249 3.526343 3.300298 4.597352 21 O 5.696030 3.230425 4.346629 4.140207 5.322018 22 C 3.121236 4.584130 2.994992 2.383854 4.004534 23 O 3.230412 5.696052 3.482435 2.640085 4.285687 16 17 18 19 20 16 C 0.000000 17 H 1.124092 0.000000 18 H 1.127921 1.797130 0.000000 19 O 3.356466 2.704250 4.362703 0.000000 20 C 2.994993 2.383868 4.004544 1.410381 0.000000 21 O 3.482422 2.640072 4.285688 2.239631 1.218187 22 C 3.526372 3.300354 4.597382 1.410381 2.276312 23 O 4.346668 4.140274 5.322060 2.239631 3.406076 21 22 23 21 O 0.000000 22 C 3.406076 0.000000 23 O 4.444634 1.218187 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881505 0.8498356 0.6612100 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1131877592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000171 0.000000 0.000238 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.706345063242E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078578 -0.000364640 -0.000034500 2 6 -0.009108554 -0.001739601 0.005893166 3 6 -0.009108411 0.001739654 0.005893170 4 6 0.000078642 0.000364697 -0.000034560 5 1 0.000249520 0.000049018 -0.000204892 6 1 0.000249527 -0.000049015 -0.000204905 7 6 0.007883583 0.000303014 -0.007561370 8 1 0.000184036 -0.000014815 -0.000072327 9 6 0.007883608 -0.000303097 -0.007561419 10 1 0.000184054 0.000014808 -0.000072348 11 1 -0.001309093 0.000228683 0.000875107 12 1 -0.001309119 -0.000228679 0.000875101 13 6 -0.002008739 0.000039190 0.001812708 14 1 -0.000035931 -0.000066827 -0.000519558 15 1 0.000464068 -0.000012802 0.000564843 16 6 -0.002008512 -0.000039225 0.001812685 17 1 -0.000035889 0.000066859 -0.000519587 18 1 0.000464122 0.000012753 0.000564866 19 8 0.000163750 0.000000011 0.002323500 20 6 0.003660549 0.000121073 -0.002614678 21 8 -0.000140150 -0.000289939 0.000699796 22 6 0.003660522 -0.000121092 -0.002614656 23 8 -0.000140161 0.000289971 0.000699860 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108554 RMS 0.002821476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.004195668 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38734 # 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 -2.361053 -0.721585 -0.646994 2 6 0 -1.592679 -1.395080 0.235233 3 6 0 -1.592649 1.395094 0.235266 4 6 0 -2.361040 0.721636 -0.646975 5 1 0 -2.905182 -1.235281 -1.453286 6 1 0 -2.905162 1.235363 -1.453251 7 6 0 0.358131 -0.678394 -1.219948 8 1 0 -0.190198 -1.379721 -1.849509 9 6 0 0.358139 0.678402 -1.219943 10 1 0 -0.190183 1.379740 -1.849498 11 1 0 -1.428606 2.480908 0.147248 12 1 0 -1.428656 -2.480895 0.147190 13 6 0 -1.045882 0.761133 1.460285 14 1 0 -0.009905 1.143131 1.672085 15 1 0 -1.687546 1.120259 2.315414 16 6 0 -1.045908 -0.761159 1.460271 17 1 0 -0.009946 -1.143196 1.672077 18 1 0 -1.687596 -1.120279 2.315384 19 8 0 2.016744 -0.000011 0.306814 20 6 0 1.397668 -1.137965 -0.251021 21 8 0 1.817241 -2.222682 0.111088 22 6 0 1.397685 1.137954 -0.251017 23 8 0 1.817275 2.222663 0.111094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349933 0.000000 3 C 2.418503 2.790174 0.000000 4 C 1.443220 2.418503 1.349933 0.000000 5 H 1.100030 2.144597 3.390106 2.185348 0.000000 6 H 2.185348 3.390106 2.144596 1.100030 2.470643 7 C 2.779227 2.537095 3.197271 3.111634 3.318701 8 H 2.567450 2.512636 3.743362 3.251821 2.747543 9 C 3.111629 3.197273 2.537096 2.779225 3.790236 10 H 3.251808 3.743358 2.512645 2.567446 3.790321 11 H 3.428738 3.880457 1.101658 2.143657 4.307209 12 H 2.143657 1.101658 3.880457 3.428737 2.508626 13 C 2.892879 2.539487 1.483756 2.484299 3.991435 14 H 3.792518 3.318469 2.152443 3.329194 4.879284 15 H 3.552726 3.265438 2.100371 3.064025 4.608069 16 C 2.484298 1.483756 2.539487 2.892877 3.488625 17 H 3.329197 2.152443 3.318477 3.792524 4.261310 18 H 3.064015 2.100370 3.265427 3.552710 3.962148 19 O 4.538229 3.870307 3.870291 4.538224 5.371145 20 C 3.802388 3.040515 3.949033 4.212218 4.468717 21 O 4.504012 3.511110 4.973035 5.167368 5.071834 22 C 4.212220 3.949048 3.040508 3.802383 5.058889 23 O 5.167371 4.973054 3.511107 4.504006 6.058569 6 7 8 9 10 6 H 0.000000 7 C 3.790247 0.000000 8 H 3.790345 1.090354 0.000000 9 C 3.318700 1.356796 2.221013 0.000000 10 H 2.747538 2.221013 2.759462 1.090354 0.000000 11 H 2.508625 3.878510 4.519420 2.882828 2.594852 12 H 4.307209 2.882826 2.594835 3.878511 4.519412 13 C 3.488625 3.350692 4.033632 3.026837 3.474127 14 H 4.261308 3.437623 4.335771 2.952161 3.534123 15 H 3.962156 4.463040 5.083162 4.108384 4.433500 16 C 3.991433 3.026838 3.474118 3.350706 4.033644 17 H 4.879292 2.952174 3.534120 3.437657 4.335803 18 H 4.608051 4.108386 4.433492 4.463051 5.083167 19 O 5.371139 2.354188 3.379929 2.354188 3.379929 20 C 5.058892 1.493541 2.266038 2.306214 3.378645 21 O 6.058574 2.507087 2.929903 3.509546 4.566300 22 C 4.468708 2.306214 3.378645 1.493541 2.266038 23 O 5.071820 3.509545 4.566299 2.507087 2.929903 11 12 13 14 15 11 H 0.000000 12 H 4.961804 0.000000 13 C 2.197309 3.518733 0.000000 14 H 2.475376 4.179920 1.124291 0.000000 15 H 2.572812 4.211476 1.127807 1.796907 0.000000 16 C 3.518734 2.197310 1.522293 2.178185 2.163956 17 H 4.179932 2.475371 2.178185 2.286327 2.889888 18 H 4.211466 2.572818 2.163956 2.889898 2.240538 19 O 4.248630 4.248653 3.359987 2.697785 4.360188 20 C 4.608979 3.154385 3.536394 3.298939 4.604857 21 O 5.714944 3.256352 4.349823 4.135683 5.321451 22 C 3.154371 4.608996 3.006920 2.383203 4.013169 23 O 3.256339 5.714966 3.486267 2.634515 4.284634 16 17 18 19 20 16 C 0.000000 17 H 1.124291 0.000000 18 H 1.127808 1.796908 0.000000 19 O 3.360007 2.697830 4.360217 0.000000 20 C 3.006920 2.383215 4.013179 1.410452 0.000000 21 O 3.486253 2.634500 4.284635 2.240173 1.218103 22 C 3.536422 3.298994 4.604888 1.410452 2.275920 23 O 4.349861 4.135749 5.321492 2.240173 3.406027 21 22 23 21 O 0.000000 22 C 3.406028 0.000000 23 O 4.445345 1.218103 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842676 0.8453386 0.6592359 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6166223762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000195 0.000000 0.000239 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.724551769873E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022864 -0.000266766 -0.000040822 2 6 -0.008194672 -0.001366013 0.005302154 3 6 -0.008194561 0.001366066 0.005302159 4 6 0.000022929 0.000266819 -0.000040886 5 1 0.000197744 0.000033322 -0.000160071 6 1 0.000197753 -0.000033319 -0.000160084 7 6 0.007143587 0.000222668 -0.006711366 8 1 0.000231557 -0.000004126 -0.000134592 9 6 0.007143617 -0.000222746 -0.006711418 10 1 0.000231572 0.000004120 -0.000134613 11 1 -0.001225310 0.000176230 0.000814298 12 1 -0.001225332 -0.000176225 0.000814295 13 6 -0.002083659 0.000030327 0.001810566 14 1 -0.000067086 -0.000063050 -0.000454744 15 1 0.000393816 -0.000003596 0.000501121 16 6 -0.002083453 -0.000030357 0.001810539 17 1 -0.000067049 0.000063079 -0.000454770 18 1 0.000393865 0.000003552 0.000501140 19 8 0.000217218 0.000000010 0.001876867 20 6 0.003435229 0.000083844 -0.002465442 21 8 0.000037090 -0.000213479 0.000600517 22 6 0.003435211 -0.000083863 -0.002465429 23 8 0.000037068 0.000213505 0.000600582 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194672 RMS 0.002547980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000280 at pt 68 Maximum DWI gradient std dev = 0.004183490 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65265 # 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 -2.361076 -0.722057 -0.647078 2 6 0 -1.607347 -1.397322 0.244712 3 6 0 -1.607317 1.397336 0.244744 4 6 0 -2.361063 0.722108 -0.647059 5 1 0 -2.901300 -1.234726 -1.456682 6 1 0 -2.901280 1.234808 -1.456648 7 6 0 0.370979 -0.677876 -1.231876 8 1 0 -0.185201 -1.380258 -1.853255 9 6 0 0.370987 0.677884 -1.231871 10 1 0 -0.185186 1.380277 -1.853245 11 1 0 -1.454776 2.485483 0.164626 12 1 0 -1.454827 -2.485470 0.164567 13 6 0 -1.049866 0.761120 1.463624 14 1 0 -0.010770 1.142037 1.662797 15 1 0 -1.680178 1.120565 2.326850 16 6 0 -1.049891 -0.761146 1.463611 17 1 0 -0.010811 -1.142101 1.662789 18 1 0 -1.680227 -1.120586 2.326821 19 8 0 2.017141 -0.000011 0.309184 20 6 0 1.403872 -1.137807 -0.255498 21 8 0 1.817439 -2.222976 0.111876 22 6 0 1.403888 1.137796 -0.255493 23 8 0 1.817473 2.222957 0.111883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348844 0.000000 3 C 2.419778 2.794658 0.000000 4 C 1.444164 2.419778 1.348844 0.000000 5 H 1.100059 2.143710 3.390722 2.185530 0.000000 6 H 2.185530 3.390722 2.143710 1.100059 2.469534 7 C 2.794292 2.571320 3.224990 3.125062 3.326925 8 H 2.573427 2.534612 3.760192 3.257180 2.748753 9 C 3.125058 3.224993 2.571321 2.794290 3.796904 10 H 3.257168 3.760189 2.534622 2.573424 3.791144 11 H 3.430533 3.886627 1.101705 2.142354 4.308251 12 H 2.142355 1.101704 3.886626 3.430533 2.507009 13 C 2.893812 2.540748 1.483641 2.485105 3.992417 14 H 3.786067 3.317886 2.150584 3.321995 4.871890 15 H 3.564145 3.268082 2.101684 3.076770 4.621001 16 C 2.485104 1.483641 2.540748 2.893810 3.490000 17 H 3.321998 2.150584 3.317894 3.786074 4.253776 18 H 3.076761 2.101684 3.268071 3.564130 3.977303 19 O 4.539226 3.885042 3.885026 4.539221 5.369717 20 C 3.808021 3.063494 3.967928 4.217504 4.470654 21 O 4.504305 3.525409 4.985304 5.168111 5.069863 22 C 4.217505 3.967943 3.063487 3.808015 5.060273 23 O 5.168114 4.985324 3.525406 4.504298 6.056632 6 7 8 9 10 6 H 0.000000 7 C 3.796915 0.000000 8 H 3.791168 1.090316 0.000000 9 C 3.326924 1.355759 2.220678 0.000000 10 H 2.748748 2.220678 2.760535 1.090316 0.000000 11 H 2.507008 3.910299 4.541764 2.924215 2.627764 12 H 4.308252 2.924212 2.627747 3.910300 4.541757 13 C 3.490001 3.369752 4.041638 3.048188 3.483195 14 H 4.253773 3.440486 4.330707 2.956397 3.528418 15 H 3.977311 4.483990 5.095327 4.131313 4.446982 16 C 3.992415 3.048188 3.483187 3.369766 4.041650 17 H 4.871898 2.956409 3.528413 3.440519 4.330738 18 H 4.620983 4.131315 4.446973 4.484001 5.095333 19 O 5.369712 2.354615 3.381055 2.354615 3.381056 20 C 5.060277 1.493894 2.266443 2.305838 3.379149 21 O 6.056636 2.507040 2.929587 3.508969 4.566797 22 C 4.470644 2.305838 3.379149 1.493894 2.266443 23 O 5.069848 3.508969 4.566797 2.507040 2.929587 11 12 13 14 15 11 H 0.000000 12 H 4.970954 0.000000 13 C 2.196538 3.520212 0.000000 14 H 2.476796 4.181961 1.124494 0.000000 15 H 2.566910 4.210670 1.127676 1.796761 0.000000 16 C 3.520212 2.196539 1.522265 2.177510 2.164088 17 H 4.181973 2.476791 2.177510 2.284138 2.889190 18 H 4.210660 2.566916 2.164089 2.889200 2.241151 19 O 4.272328 4.272351 3.364310 2.692391 4.358536 20 C 4.634286 3.188230 3.547130 3.298296 4.613039 21 O 5.734088 3.283200 4.353560 4.131708 5.321531 22 C 3.188216 4.634303 3.019629 2.383509 4.022470 23 O 3.283187 5.734110 3.490818 2.629867 4.284264 16 17 18 19 20 16 C 0.000000 17 H 1.124494 0.000000 18 H 1.127676 1.796762 0.000000 19 O 3.364330 2.692435 4.358564 0.000000 20 C 3.019629 2.383521 4.022479 1.410512 0.000000 21 O 3.490804 2.629852 4.284263 2.240621 1.218028 22 C 3.547159 3.298350 4.613069 1.410512 2.275604 23 O 4.353598 4.131773 5.321573 2.240621 3.405991 21 22 23 21 O 0.000000 22 C 3.405991 0.000000 23 O 4.445933 1.218028 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804639 0.8406872 0.6571937 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1105092349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000217 0.000000 0.000236 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.741040851102E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.08D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028713 -0.000200986 -0.000017267 2 6 -0.007391474 -0.001074655 0.004773281 3 6 -0.007391386 0.001074707 0.004773285 4 6 -0.000028652 0.000201033 -0.000017330 5 1 0.000159986 0.000022972 -0.000126603 6 1 0.000159998 -0.000022970 -0.000126615 7 6 0.006494420 0.000166299 -0.005977260 8 1 0.000263952 0.000002720 -0.000179436 9 6 0.006494453 -0.000166373 -0.005977312 10 1 0.000263966 -0.000002725 -0.000179455 11 1 -0.001129581 0.000130101 0.000746584 12 1 -0.001129600 -0.000130095 0.000746581 13 6 -0.002141600 0.000024767 0.001782496 14 1 -0.000094156 -0.000057589 -0.000392175 15 1 0.000325385 0.000001143 0.000442863 16 6 -0.002141414 -0.000024792 0.001782465 17 1 -0.000094124 0.000057616 -0.000392199 18 1 0.000325429 -0.000001182 0.000442878 19 8 0.000307358 0.000000009 0.001453257 20 6 0.003179704 0.000054486 -0.002270846 21 8 0.000208195 -0.000146639 0.000491791 22 6 0.003179690 -0.000054505 -0.002270841 23 8 0.000208164 0.000146658 0.000491857 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391474 RMS 0.002305970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004332818 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91797 # 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 -2.361221 -0.722439 -0.647116 2 6 0 -1.621940 -1.399261 0.254139 3 6 0 -1.621910 1.399275 0.254172 4 6 0 -2.361207 0.722491 -0.647098 5 1 0 -2.897804 -1.234304 -1.459678 6 1 0 -2.897784 1.234386 -1.459644 7 6 0 0.383872 -0.677438 -1.243624 8 1 0 -0.178890 -1.380543 -1.858193 9 6 0 0.383880 0.677446 -1.243620 10 1 0 -0.178875 1.380562 -1.858183 11 1 0 -1.481215 2.489625 0.182101 12 1 0 -1.481267 -2.489611 0.182043 13 6 0 -1.054367 0.761098 1.467235 14 1 0 -0.012369 1.140964 1.654023 15 1 0 -1.673636 1.120962 2.338059 16 6 0 -1.054392 -0.761124 1.467221 17 1 0 -0.012409 -1.141027 1.654015 18 1 0 -1.673684 -1.120984 2.338030 19 8 0 2.017734 -0.000011 0.311172 20 6 0 1.410174 -1.137684 -0.260011 21 8 0 1.817911 -2.223205 0.112575 22 6 0 1.410190 1.137673 -0.260007 23 8 0 1.817945 2.223187 0.112582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347919 0.000000 3 C 2.420862 2.798536 0.000000 4 C 1.444930 2.420862 1.347919 0.000000 5 H 1.100083 2.142944 3.391301 2.185696 0.000000 6 H 2.185696 3.391301 2.142944 1.100083 2.468690 7 C 2.809517 2.605303 3.252582 3.138647 3.335592 8 H 2.581158 2.558259 3.777801 3.263742 2.751853 9 C 3.138643 3.252585 2.605304 2.809515 3.804066 10 H 3.263730 3.777798 2.558270 2.581155 3.793271 11 H 3.432109 3.892097 1.101749 2.141196 4.309270 12 H 2.141196 1.101749 3.892097 3.432109 2.505518 13 C 2.894691 2.541828 1.483542 2.485906 3.993333 14 H 3.779500 3.317097 2.148704 3.314713 4.864439 15 H 3.575217 3.270614 2.103026 3.089125 4.633429 16 C 2.485905 1.483542 2.541828 2.894689 3.491247 17 H 3.314716 2.148704 3.317106 3.779507 4.246091 18 H 3.089117 2.103026 3.270604 3.575203 3.991729 19 O 4.540426 3.899793 3.899777 4.540421 5.368604 20 C 3.813883 3.086501 3.986737 4.222961 4.472942 21 O 4.504950 3.539986 4.997477 5.169067 5.068321 22 C 4.222963 3.986752 3.086494 3.813877 5.062045 23 O 5.169070 4.997497 3.539983 4.504944 6.055124 6 7 8 9 10 6 H 0.000000 7 C 3.804077 0.000000 8 H 3.793294 1.090300 0.000000 9 C 3.335591 1.354884 2.220299 0.000000 10 H 2.751848 2.220299 2.761105 1.090300 0.000000 11 H 2.505518 3.942275 4.564762 2.965679 2.662494 12 H 4.309270 2.965677 2.662476 3.942276 4.564755 13 C 3.491248 3.389200 4.051119 3.069900 3.494085 14 H 4.246089 3.443828 4.326822 2.961114 3.524305 15 H 3.991735 4.505112 5.108848 4.154335 4.462079 16 C 3.993331 3.069901 3.494076 3.389214 4.051131 17 H 4.864447 2.961126 3.524300 3.443861 4.326853 18 H 4.633413 4.154337 4.462070 4.505124 5.108854 19 O 5.368598 2.354953 3.381889 2.354953 3.381889 20 C 5.062048 1.494194 2.266780 2.305528 3.379466 21 O 6.055129 2.507018 2.929372 3.508487 4.567075 22 C 4.472933 2.305528 3.379466 1.494194 2.266780 23 O 5.068306 3.508487 4.567075 2.507018 2.929372 11 12 13 14 15 11 H 0.000000 12 H 4.979236 0.000000 13 C 2.195808 3.521516 0.000000 14 H 2.478497 4.183953 1.124699 0.000000 15 H 2.560941 4.209709 1.127533 1.796695 0.000000 16 C 3.521517 2.195808 1.522222 2.176843 2.164271 17 H 4.183964 2.478493 2.176843 2.281991 2.888631 18 H 4.209699 2.560947 2.164271 2.888640 2.241946 19 O 4.296230 4.296253 3.369507 2.688196 4.357874 20 C 4.659717 3.222352 3.558471 3.298392 4.621832 21 O 5.753245 3.310645 4.357884 4.128392 5.322324 22 C 3.222338 4.659734 3.033021 2.384785 4.032395 23 O 3.310632 5.753268 3.496136 2.626271 4.284716 16 17 18 19 20 16 C 0.000000 17 H 1.124699 0.000000 18 H 1.127533 1.796695 0.000000 19 O 3.369526 2.688239 4.357902 0.000000 20 C 3.033021 2.384796 4.032404 1.410560 0.000000 21 O 3.496122 2.626256 4.284715 2.240973 1.217960 22 C 3.558499 3.298446 4.621862 1.410560 2.275356 23 O 4.357922 4.128456 5.322366 2.240973 3.405958 21 22 23 21 O 0.000000 22 C 3.405958 0.000000 23 O 4.446392 1.217960 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767442 0.8358844 0.6550767 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5950588989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000234 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.755998373816E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079328 -0.000156091 0.000025546 2 6 -0.006685097 -0.000848563 0.004301256 3 6 -0.006685029 0.000848613 0.004301260 4 6 -0.000079270 0.000156133 0.000025489 5 1 0.000132374 0.000016439 -0.000101328 6 1 0.000132386 -0.000016438 -0.000101340 7 6 0.005926329 0.000125607 -0.005345988 8 1 0.000286446 0.000006541 -0.000212267 9 6 0.005926365 -0.000125676 -0.005346041 10 1 0.000286459 -0.000006546 -0.000212284 11 1 -0.001031124 0.000091800 0.000677542 12 1 -0.001031139 -0.000091794 0.000677539 13 6 -0.002186137 0.000021679 0.001740096 14 1 -0.000116613 -0.000051847 -0.000334389 15 1 0.000261901 0.000003452 0.000391453 16 6 -0.002185973 -0.000021698 0.001740065 17 1 -0.000116586 0.000051871 -0.000334411 18 1 0.000261940 -0.000003486 0.000391464 19 8 0.000414215 0.000000008 0.001076706 20 6 0.002921140 0.000033133 -0.002063581 21 8 0.000362825 -0.000090910 0.000383365 22 6 0.002921131 -0.000033151 -0.002063581 23 8 0.000362787 0.000090924 0.000383429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685097 RMS 0.002093797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004536420 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18329 # 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 -2.361507 -0.722754 -0.647062 2 6 0 -1.636456 -1.400940 0.263500 3 6 0 -1.636426 1.400955 0.263533 4 6 0 -2.361493 0.722805 -0.647044 5 1 0 -2.894605 -1.233970 -1.462347 6 1 0 -2.894584 1.234053 -1.462313 7 6 0 0.396824 -0.677065 -1.255214 8 1 0 -0.171325 -1.380632 -1.864271 9 6 0 0.396833 0.677072 -1.255210 10 1 0 -0.171309 1.380650 -1.864261 11 1 0 -1.507648 2.493317 0.199484 12 1 0 -1.507700 -2.493304 0.199426 13 6 0 -1.059404 0.761074 1.471104 14 1 0 -0.014728 1.139922 1.645843 15 1 0 -1.668018 1.121415 2.349016 16 6 0 -1.059429 -0.761100 1.471090 17 1 0 -0.014767 -1.139985 1.645834 18 1 0 -1.668066 -1.121438 2.348988 19 8 0 2.018571 -0.000011 0.312761 20 6 0 1.416527 -1.137589 -0.264504 21 8 0 1.818675 -2.223370 0.113162 22 6 0 1.416544 1.137578 -0.264500 23 8 0 1.818709 2.223352 0.113169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347130 0.000000 3 C 2.421789 2.801895 0.000000 4 C 1.445559 2.421789 1.347130 0.000000 5 H 1.100102 2.142280 3.391829 2.185840 0.000000 6 H 2.185840 3.391829 2.142280 1.100102 2.468023 7 C 2.824947 2.639075 3.280070 3.152431 3.344630 8 H 2.590617 2.583492 3.796220 3.271532 2.756684 9 C 3.152427 3.280073 2.639076 2.824946 3.811633 10 H 3.271521 3.796218 2.583503 2.590615 3.796592 11 H 3.433486 3.896913 1.101790 2.140181 4.310221 12 H 2.140181 1.101790 3.896913 3.433486 2.504179 13 C 2.895486 2.542754 1.483452 2.486654 3.994157 14 H 3.772843 3.316151 2.146817 3.307359 4.856943 15 H 3.585857 3.273018 2.104372 3.100995 4.645303 16 C 2.486653 1.483452 2.542754 2.895485 3.492352 17 H 3.307362 2.146817 3.316159 3.772850 4.238288 18 H 3.100987 2.104371 3.273009 3.585844 4.005413 19 O 4.541883 3.914620 3.914604 4.541877 5.367770 20 C 3.819945 3.109478 4.005440 4.228574 4.475486 21 O 4.505964 3.554845 5.009597 5.170268 5.067163 22 C 4.228576 4.005455 3.109471 3.819939 5.064097 23 O 5.170271 5.009617 3.554842 4.505957 6.053978 6 7 8 9 10 6 H 0.000000 7 C 3.811644 0.000000 8 H 3.796615 1.090298 0.000000 9 C 3.344629 1.354137 2.219888 0.000000 10 H 2.756679 2.219888 2.761282 1.090298 0.000000 11 H 2.504178 3.974227 4.588281 3.006980 2.698680 12 H 4.310221 3.006977 2.698662 3.974229 4.588274 13 C 3.492353 3.409054 4.062057 3.092001 3.506743 14 H 4.238286 3.447745 4.324189 2.966432 3.521832 15 H 4.005419 4.526431 5.123682 4.177499 4.478733 16 C 3.994156 3.092001 3.506733 3.409068 4.062070 17 H 4.856952 2.966443 3.521826 3.447777 4.324219 18 H 4.645287 4.177500 4.478723 4.526443 5.123689 19 O 5.367764 2.355209 3.382488 2.355209 3.382488 20 C 5.064100 1.494451 2.267068 2.305270 3.379641 21 O 6.053983 2.507025 2.929257 3.508083 4.567188 22 C 4.475476 2.305270 3.379641 1.494451 2.267068 23 O 5.067148 3.508083 4.567187 2.507025 2.929257 11 12 13 14 15 11 H 0.000000 12 H 4.986621 0.000000 13 C 2.195132 3.522656 0.000000 14 H 2.480412 4.185859 1.124904 0.000000 15 H 2.555058 4.208638 1.127381 1.796710 0.000000 16 C 3.522656 2.195133 1.522173 2.176194 2.164485 17 H 4.185869 2.480407 2.176194 2.279906 2.888189 18 H 4.208628 2.555064 2.164485 2.888198 2.242853 19 O 4.320154 4.320178 3.375639 2.685304 4.358310 20 C 4.685036 3.256424 3.570363 3.299238 4.631199 21 O 5.772262 3.338424 4.362826 4.125798 5.323876 22 C 3.256410 4.685054 3.047030 2.387038 4.042926 23 O 3.338410 5.772285 3.502254 2.623814 4.286087 16 17 18 19 20 16 C 0.000000 17 H 1.124904 0.000000 18 H 1.127381 1.796710 0.000000 19 O 3.375657 2.685346 4.358337 0.000000 20 C 3.047030 2.387048 4.042934 1.410594 0.000000 21 O 3.502240 2.623798 4.286086 2.241233 1.217898 22 C 3.570390 3.299290 4.631229 1.410594 2.275167 23 O 4.362863 4.125861 5.323918 2.241233 3.405923 21 22 23 21 O 0.000000 22 C 3.405923 0.000000 23 O 4.446722 1.217898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1731108 0.8309348 0.6528800 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0703760948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000248 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.769604141751E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.94D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130695 -0.000124755 0.000078740 2 6 -0.006061266 -0.000671866 0.003879744 3 6 -0.006061215 0.000671913 0.003879750 4 6 -0.000130641 0.000124791 0.000078688 5 1 0.000111498 0.000012392 -0.000081655 6 1 0.000111510 -0.000012391 -0.000081665 7 6 0.005429010 0.000095605 -0.004803176 8 1 0.000302102 0.000008151 -0.000236197 9 6 0.005429048 -0.000095669 -0.004803229 10 1 0.000302114 -0.000008157 -0.000236213 11 1 -0.000935403 0.000061189 0.000610633 12 1 -0.000935416 -0.000061183 0.000610631 13 6 -0.002217217 0.000019987 0.001690323 14 1 -0.000134430 -0.000046505 -0.000282344 15 1 0.000204819 0.000004613 0.000346880 16 6 -0.002217073 -0.000020000 0.001690290 17 1 -0.000134407 0.000046528 -0.000282364 18 1 0.000204853 -0.000004642 0.000346888 19 8 0.000520929 0.000000007 0.000758625 20 6 0.002676222 0.000018618 -0.001863651 21 8 0.000494743 -0.000046453 0.000281446 22 6 0.002676215 -0.000018636 -0.001863655 23 8 0.000494700 0.000046462 0.000281508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061266 RMS 0.001908595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 68 Maximum DWI gradient std dev = 0.004730372 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44860 # 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 -2.361958 -0.723014 -0.646876 2 6 0 -1.650880 -1.402395 0.272772 3 6 0 -1.650849 1.402409 0.272805 4 6 0 -2.361944 0.723066 -0.646857 5 1 0 -2.891650 -1.233695 -1.464732 6 1 0 -2.891630 1.233777 -1.464699 7 6 0 0.409843 -0.676744 -1.266662 8 1 0 -0.162552 -1.380573 -1.871441 9 6 0 0.409851 0.676752 -1.266658 10 1 0 -0.162536 1.380592 -1.871432 11 1 0 -1.533858 2.496564 0.216622 12 1 0 -1.533911 -2.496550 0.216563 13 6 0 -1.064983 0.761049 1.475217 14 1 0 -0.017847 1.138911 1.638311 15 1 0 -1.663387 1.121905 2.359709 16 6 0 -1.065008 -0.761075 1.475203 17 1 0 -0.017886 -1.138973 1.638302 18 1 0 -1.663434 -1.121928 2.359681 19 8 0 2.019675 -0.000011 0.313963 20 6 0 1.422905 -1.137517 -0.268944 21 8 0 1.819733 -2.223476 0.113622 22 6 0 1.422921 1.137506 -0.268940 23 8 0 1.819767 2.223457 0.113629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346455 0.000000 3 C 2.422584 2.804804 0.000000 4 C 1.446080 2.422584 1.346455 0.000000 5 H 1.100117 2.141703 3.392295 2.185960 0.000000 6 H 2.185960 3.392295 2.141703 1.100117 2.467471 7 C 2.840626 2.672640 3.307459 3.166453 3.353995 8 H 2.601794 2.610220 3.815470 3.280584 2.763144 9 C 3.166449 3.307463 2.672641 2.840624 3.819549 10 H 3.280572 3.815468 2.610231 2.601792 3.801048 11 H 3.434685 3.901118 1.101825 2.139303 4.311076 12 H 2.139303 1.101825 3.901118 3.434685 2.503001 13 C 2.896181 2.543548 1.483367 2.487317 3.994873 14 H 3.766125 3.315075 2.144932 3.299956 4.849420 15 H 3.596009 3.275294 2.105709 3.112313 4.656590 16 C 2.487317 1.483367 2.543547 2.896179 3.493309 17 H 3.299959 2.144932 3.315083 3.766132 4.230404 18 H 3.112306 2.105708 3.275285 3.595996 4.018351 19 O 4.543639 3.929548 3.929532 4.543633 5.367201 20 C 3.826203 3.132374 4.024013 4.234343 4.478230 21 O 4.507359 3.569966 5.021685 5.171737 5.066360 22 C 4.234345 4.024028 3.132367 3.826197 5.066363 23 O 5.171740 5.021705 3.569963 4.507352 6.053146 6 7 8 9 10 6 H 0.000000 7 C 3.819559 0.000000 8 H 3.801070 1.090307 0.000000 9 C 3.353993 1.353496 2.219458 0.000000 10 H 2.763139 2.219458 2.761165 1.090307 0.000000 11 H 2.503001 4.005994 4.612232 3.047924 2.736035 12 H 4.311077 3.047921 2.736017 4.005995 4.612225 13 C 3.493310 3.429324 4.074438 3.114502 3.521123 14 H 4.230401 3.452302 4.322858 2.972434 3.521029 15 H 4.018357 4.547965 5.139799 4.200835 4.496891 16 C 3.994872 3.114501 3.521112 3.429337 4.074451 17 H 4.849429 2.972444 3.521022 3.452334 4.322888 18 H 4.656575 4.200836 4.496881 4.547977 5.139807 19 O 5.367195 2.355399 3.382907 2.355399 3.382907 20 C 5.066366 1.494672 2.267321 2.305055 3.379713 21 O 6.053151 2.507061 2.929235 3.507743 4.567180 22 C 4.478220 2.305055 3.379713 1.494672 2.267321 23 O 5.066345 3.507743 4.567180 2.507061 2.929235 11 12 13 14 15 11 H 0.000000 12 H 4.993114 0.000000 13 C 2.194520 3.523642 0.000000 14 H 2.482481 4.187647 1.125110 0.000000 15 H 2.549370 4.207500 1.127222 1.796804 0.000000 16 C 3.523642 2.194520 1.522123 2.175567 2.164722 17 H 4.187657 2.482476 2.175567 2.277884 2.887849 18 H 4.207490 2.549376 2.164722 2.887857 2.243833 19 O 4.343957 4.343980 3.382727 2.683755 4.359899 20 C 4.710070 3.290204 3.582769 3.300835 4.641120 21 O 5.791024 3.366318 4.368400 4.123957 5.326218 22 C 3.290190 4.710088 3.061612 2.390277 4.054052 23 O 3.366304 5.791047 3.509180 2.622542 4.288433 16 17 18 19 20 16 C 0.000000 17 H 1.125110 0.000000 18 H 1.127223 1.796805 0.000000 19 O 3.382745 2.683796 4.359926 0.000000 20 C 3.061611 2.390286 4.054059 1.410615 0.000000 21 O 3.509166 2.622525 4.288431 2.241407 1.217841 22 C 3.582796 3.300886 4.641150 1.410615 2.275022 23 O 4.368437 4.124019 5.326260 2.241408 3.405879 21 22 23 21 O 0.000000 22 C 3.405879 0.000000 23 O 4.446933 1.217841 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695648 0.8258461 0.6506008 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5366919662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000259 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.782022822570E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.88D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183806 -0.000102201 0.000135811 2 6 -0.005507146 -0.000531906 0.003502671 3 6 -0.005507109 0.000531952 0.003502680 4 6 -0.000183757 0.000102232 0.000135765 5 1 0.000094804 0.000009854 -0.000065717 6 1 0.000094816 -0.000009854 -0.000065727 7 6 0.004993048 0.000073085 -0.004335611 8 1 0.000312720 0.000008298 -0.000252987 9 6 0.004993084 -0.000073145 -0.004335661 10 1 0.000312731 -0.000008303 -0.000253001 11 1 -0.000845216 0.000037393 0.000547702 12 1 -0.000845226 -0.000037387 0.000547701 13 6 -0.002233200 0.000018861 0.001636606 14 1 -0.000147868 -0.000041766 -0.000236116 15 1 0.000154550 0.000005300 0.000308507 16 6 -0.002233074 -0.000018867 0.001636574 17 1 -0.000147848 0.000041786 -0.000236133 18 1 0.000154580 -0.000005325 0.000308513 19 8 0.000615455 0.000000005 0.000501350 20 6 0.002452958 0.000009363 -0.001680940 21 8 0.000601299 -0.000012577 0.000189450 22 6 0.002452955 -0.000009379 -0.001680946 23 8 0.000601251 0.000012581 0.000189508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507146 RMS 0.001746940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004879912 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.71392 # 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 -2.362603 -0.723232 -0.646525 2 6 0 -1.665186 -1.403649 0.281931 3 6 0 -1.665155 1.403664 0.281963 4 6 0 -2.362588 0.723283 -0.646507 5 1 0 -2.888926 -1.233457 -1.466854 6 1 0 -2.888904 1.233539 -1.466821 7 6 0 0.422933 -0.676469 -1.277980 8 1 0 -0.152617 -1.380413 -1.879650 9 6 0 0.422941 0.676476 -1.277976 10 1 0 -0.152600 1.380431 -1.879642 11 1 0 -1.559675 2.499380 0.233391 12 1 0 -1.559727 -2.499366 0.233332 13 6 0 -1.071096 0.761025 1.479561 14 1 0 -0.021710 1.137927 1.631468 15 1 0 -1.659775 1.122421 2.370130 16 6 0 -1.071120 -0.761052 1.479547 17 1 0 -0.021748 -1.137989 1.631459 18 1 0 -1.659821 -1.122445 2.370102 19 8 0 2.021052 -0.000011 0.314806 20 6 0 1.429293 -1.137461 -0.273316 21 8 0 1.821078 -2.223527 0.113947 22 6 0 1.429309 1.137450 -0.273312 23 8 0 1.821112 2.223509 0.113953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345878 0.000000 3 C 2.423264 2.807312 0.000000 4 C 1.446515 2.423263 1.345878 0.000000 5 H 1.100129 2.141203 3.392695 2.186053 0.000000 6 H 2.186053 3.392695 2.141203 1.100129 2.466996 7 C 2.856594 2.705984 3.334739 3.180753 3.363676 8 H 2.614674 2.638340 3.835548 3.290920 2.771170 9 C 3.180749 3.334742 2.705986 2.856592 3.827790 10 H 3.290909 3.835546 2.638352 2.614673 3.806610 11 H 3.435720 3.904756 1.101853 2.138553 4.311822 12 H 2.138553 1.101853 3.904756 3.435720 2.501985 13 C 2.896766 2.544225 1.483284 2.487880 3.995476 14 H 3.759381 3.313892 2.143057 3.292539 4.841899 15 H 3.605636 3.277444 2.107028 3.123037 4.667271 16 C 2.487879 1.483284 2.544224 2.896765 3.494118 17 H 3.292543 2.143057 3.313899 3.759388 4.222483 18 H 3.123030 2.107028 3.277435 3.605624 4.030540 19 O 4.545727 3.944571 3.944554 4.545721 5.366897 20 C 3.832668 3.155148 4.042433 4.240284 4.481156 21 O 4.509145 3.585312 5.033743 5.173495 5.065897 22 C 4.240285 4.042448 3.155140 3.832662 5.068816 23 O 5.173498 5.033763 3.585308 4.509139 6.052604 6 7 8 9 10 6 H 0.000000 7 C 3.827800 0.000000 8 H 3.806631 1.090322 0.000000 9 C 3.363674 1.352945 2.219025 0.000000 10 H 2.771166 2.219025 2.760844 1.090322 0.000000 11 H 2.501984 4.037448 4.636545 3.088361 2.774313 12 H 4.311822 3.088358 2.774295 4.037449 4.636539 13 C 3.494119 3.450006 4.088235 3.137404 3.537166 14 H 4.222480 3.457547 4.322861 2.979181 3.521908 15 H 4.030546 4.569724 5.157164 4.224364 4.516493 16 C 3.995475 3.137403 3.537155 3.450020 4.088248 17 H 4.841908 2.979190 3.521901 3.457577 4.322891 18 H 4.667257 4.224365 4.516482 4.569736 5.157173 19 O 5.366891 2.355536 3.383192 2.355536 3.383192 20 C 5.068819 1.494866 2.267548 2.304876 3.379711 21 O 6.052609 2.507122 2.929291 3.507457 4.567091 22 C 4.481145 2.304876 3.379711 1.494866 2.267548 23 O 5.065880 3.507457 4.567091 2.507122 2.929291 11 12 13 14 15 11 H 0.000000 12 H 4.998746 0.000000 13 C 2.193975 3.524486 0.000000 14 H 2.484654 4.189294 1.125318 0.000000 15 H 2.543951 4.206335 1.127059 1.796975 0.000000 16 C 3.524486 2.193975 1.522077 2.174962 2.164976 17 H 4.189304 2.484650 2.174962 2.275917 2.887598 18 H 4.206326 2.543956 2.164977 2.887607 2.244867 19 O 4.367515 4.367539 3.390754 2.683539 4.362649 20 C 4.734690 3.323510 3.595660 3.303182 4.651582 21 O 5.809441 3.394140 4.374601 4.122878 5.329360 22 C 3.323496 4.734708 3.076733 2.394503 4.065766 23 O 3.394126 5.809464 3.516903 2.622467 4.291772 16 17 18 19 20 16 C 0.000000 17 H 1.125318 0.000000 18 H 1.127060 1.796975 0.000000 19 O 3.390772 2.683580 4.362675 0.000000 20 C 3.076731 2.394512 4.065773 1.410624 0.000000 21 O 3.516889 2.622450 4.291769 2.241508 1.217788 22 C 3.595687 3.303232 4.651612 1.410624 2.274912 23 O 4.374638 4.122939 5.329401 2.241508 3.405822 21 22 23 21 O 0.000000 22 C 3.405822 0.000000 23 O 4.447036 1.217788 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661067 0.8206285 0.6482386 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9944390524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000268 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.793399285103E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.82D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239194 -0.000085333 0.000192618 2 6 -0.005011691 -0.000419510 0.003164414 3 6 -0.005011665 0.000419553 0.003164422 4 6 -0.000239151 0.000085360 0.000192580 5 1 0.000080546 0.000008184 -0.000052277 6 1 0.000080557 -0.000008183 -0.000052285 7 6 0.004610100 0.000055938 -0.003931805 8 1 0.000319425 0.000007599 -0.000263774 9 6 0.004610134 -0.000055993 -0.003931851 10 1 0.000319435 -0.000007604 -0.000263787 11 1 -0.000761678 0.000019327 0.000489531 12 1 -0.000761686 -0.000019322 0.000489530 13 6 -0.002232460 0.000017797 0.001580137 14 1 -0.000157300 -0.000037583 -0.000195361 15 1 0.000110968 0.000005780 0.000275451 16 6 -0.002232351 -0.000017798 0.001580106 17 1 -0.000157284 0.000037601 -0.000195376 18 1 0.000110994 -0.000005802 0.000275455 19 8 0.000690496 0.000000002 0.000301518 20 6 0.002253412 0.000003858 -0.001518523 21 8 0.000682517 0.000011954 0.000108875 22 6 0.002253410 -0.000003875 -0.001518530 23 8 0.000682465 -0.000011952 0.000108930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011691 RMS 0.001605277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004967537 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.97923 # 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 -2.363474 -0.723413 -0.645985 2 6 0 -1.679347 -1.404723 0.290950 3 6 0 -1.679316 1.404737 0.290983 4 6 0 -2.363459 0.723465 -0.645967 5 1 0 -2.886442 -1.233245 -1.468712 6 1 0 -2.886420 1.233327 -1.468679 7 6 0 0.436100 -0.676230 -1.289180 8 1 0 -0.141569 -1.380189 -1.888834 9 6 0 0.436109 0.676238 -1.289176 10 1 0 -0.141552 1.380206 -1.888826 11 1 0 -1.584959 2.501787 0.249696 12 1 0 -1.585012 -2.501773 0.249637 13 6 0 -1.077717 0.761005 1.484122 14 1 0 -0.026280 1.136970 1.625341 15 1 0 -1.657189 1.122958 2.380275 16 6 0 -1.077740 -0.761031 1.484107 17 1 0 -0.026317 -1.137031 1.625331 18 1 0 -1.657234 -1.122983 2.380247 19 8 0 2.022690 -0.000011 0.315336 20 6 0 1.435688 -1.137418 -0.277615 21 8 0 1.822693 -2.223534 0.114132 22 6 0 1.435704 1.137406 -0.277610 23 8 0 1.822727 2.223516 0.114138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345384 0.000000 3 C 2.423841 2.809460 0.000000 4 C 1.446878 2.423841 1.345384 0.000000 5 H 1.100138 2.140769 3.393026 2.186123 0.000000 6 H 2.186123 3.393026 2.140769 1.100138 2.466572 7 C 2.872898 2.739093 3.361894 3.195373 3.373690 8 H 2.629238 2.667738 3.856434 3.302556 2.780724 9 C 3.195369 3.361897 2.739095 2.872896 3.836366 10 H 3.302546 3.856432 2.667749 2.629236 3.813272 11 H 3.436604 3.907868 1.101874 2.137920 4.312452 12 H 2.137921 1.101874 3.907868 3.436604 2.501121 13 C 2.897244 2.544797 1.483204 2.488337 3.995966 14 H 3.752655 3.312617 2.141201 3.285153 4.834419 15 H 3.614716 3.279472 2.108324 3.133137 4.677334 16 C 2.488336 1.483204 2.544797 2.897243 3.494786 17 H 3.285157 2.141201 3.312624 3.752662 4.214579 18 H 3.133131 2.108323 3.279464 3.614705 4.041979 19 O 4.548173 3.959658 3.959642 4.548167 5.366868 20 C 3.839365 3.177761 4.060678 4.246421 4.484273 21 O 4.511334 3.600834 5.045761 5.175560 5.065769 22 C 4.246423 4.060693 3.177754 3.839359 5.071455 23 O 5.175563 5.045780 3.600830 4.511327 6.052345 6 7 8 9 10 6 H 0.000000 7 C 3.836375 0.000000 8 H 3.813293 1.090341 0.000000 9 C 3.373688 1.352468 2.218601 0.000000 10 H 2.780719 2.218601 2.760395 1.090341 0.000000 11 H 2.501120 4.068491 4.661161 3.128175 2.813298 12 H 4.312453 3.128172 2.813279 4.068493 4.661155 13 C 3.494786 3.471093 4.103403 3.160702 3.554798 14 H 4.214576 3.463514 4.324212 2.986719 3.524461 15 H 4.041984 4.591714 5.175726 4.248097 4.537461 16 C 3.995965 3.160701 3.554786 3.471107 4.103416 17 H 4.834427 2.986728 3.524453 3.463544 4.324241 18 H 4.677321 4.248098 4.537449 4.591726 5.175735 19 O 5.366861 2.355634 3.383382 2.355634 3.383382 20 C 5.071458 1.495036 2.267753 2.304726 3.379662 21 O 6.052349 2.507204 2.929407 3.507216 4.566951 22 C 4.484262 2.304726 3.379662 1.495036 2.267753 23 O 5.065753 3.507216 4.566951 2.507204 2.929407 11 12 13 14 15 11 H 0.000000 12 H 5.003561 0.000000 13 C 2.193496 3.525199 0.000000 14 H 2.486888 4.190783 1.125527 0.000000 15 H 2.538849 4.205176 1.126893 1.797216 0.000000 16 C 3.525199 2.193497 1.522036 2.174378 2.165246 17 H 4.190792 2.486883 2.174378 2.274000 2.887427 18 H 4.205168 2.538854 2.165247 2.887435 2.245942 19 O 4.390722 4.390746 3.399666 2.684608 4.366525 20 C 4.758800 3.356202 3.609006 3.306271 4.662570 21 O 5.827447 3.421730 4.381406 4.122553 5.333291 22 C 3.356188 4.758818 3.092356 2.399714 4.078057 23 O 3.421715 5.827470 3.525388 2.623575 4.296093 16 17 18 19 20 16 C 0.000000 17 H 1.125527 0.000000 18 H 1.126893 1.797216 0.000000 19 O 3.399683 2.684647 4.366551 0.000000 20 C 3.092354 2.399721 4.078064 1.410622 0.000000 21 O 3.525374 2.623557 4.296089 2.241548 1.217739 22 C 3.609033 3.306321 4.662600 1.410622 2.274824 23 O 4.381443 4.122613 5.333332 2.241548 3.405751 21 22 23 21 O 0.000000 22 C 3.405751 0.000000 23 O 4.447050 1.217738 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627366 0.8152947 0.6457947 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4442370891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000274 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.803857234944E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.77D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297050 -0.000072157 0.000246825 2 6 -0.004565579 -0.000328376 0.002859925 3 6 -0.004565563 0.000328418 0.002859935 4 6 -0.000297011 0.000072180 0.000246792 5 1 0.000067588 0.000007001 -0.000040537 6 1 0.000067598 -0.000007001 -0.000040544 7 6 0.004272807 0.000042702 -0.003581874 8 1 0.000322994 0.000006518 -0.000269461 9 6 0.004272842 -0.000042753 -0.003581918 10 1 0.000323003 -0.000006522 -0.000269472 11 1 -0.000684939 0.000005963 0.000436273 12 1 -0.000684945 -0.000005958 0.000436272 13 6 -0.002214117 0.000016582 0.001520901 14 1 -0.000163161 -0.000033838 -0.000159592 15 1 0.000073672 0.000006147 0.000246813 16 6 -0.002214024 -0.000016580 0.001520872 17 1 -0.000163147 0.000033854 -0.000159605 18 1 0.000073694 -0.000006165 0.000246816 19 8 0.000742679 0.000000002 0.000152824 20 6 0.002076225 0.000000870 -0.001375713 21 8 0.000740130 0.000028656 0.000040067 22 6 0.002076226 -0.000000886 -0.001375721 23 8 0.000740077 -0.000028658 0.000040120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565579 RMS 0.001480242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004985318 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.24455 # 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 -2.364608 -0.723565 -0.645232 2 6 0 -1.693333 -1.405632 0.299807 3 6 0 -1.693302 1.405647 0.299839 4 6 0 -2.364593 0.723617 -0.645214 5 1 0 -2.884234 -1.233052 -1.470295 6 1 0 -2.884212 1.233135 -1.470262 7 6 0 0.449357 -0.676024 -1.300279 8 1 0 -0.129459 -1.379933 -1.898921 9 6 0 0.449365 0.676031 -1.300276 10 1 0 -0.129442 1.379951 -1.898913 11 1 0 -1.609601 2.503814 0.265458 12 1 0 -1.609654 -2.503800 0.265399 13 6 0 -1.084810 0.760987 1.488877 14 1 0 -0.031509 1.136037 1.619944 15 1 0 -1.655615 1.123511 2.390137 16 6 0 -1.084833 -0.761013 1.488863 17 1 0 -0.031545 -1.136097 1.619934 18 1 0 -1.655659 -1.123536 2.390109 19 8 0 2.024561 -0.000011 0.315605 20 6 0 1.442090 -1.137381 -0.281840 21 8 0 1.824555 -2.223504 0.114178 22 6 0 1.442107 1.137370 -0.281836 23 8 0 1.824588 2.223486 0.114185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344962 0.000000 3 C 2.424326 2.811279 0.000000 4 C 1.447182 2.424326 1.344962 0.000000 5 H 1.100144 2.140394 3.393292 2.186170 0.000000 6 H 2.186170 3.393292 2.140394 1.100144 2.466187 7 C 2.889592 2.771953 3.388912 3.210361 3.384082 8 H 2.645457 2.698289 3.878093 3.315498 2.791788 9 C 3.210358 3.388915 2.771955 2.889590 3.845308 10 H 3.315488 3.878092 2.698302 2.645456 3.821044 11 H 3.437350 3.910494 1.101889 2.137391 4.312969 12 H 2.137391 1.101889 3.910494 3.437349 2.500397 13 C 2.897620 2.545276 1.483126 2.488692 3.996351 14 H 3.745997 3.311269 2.139375 3.277852 4.827028 15 H 3.623234 3.281382 2.109589 3.142598 4.686772 16 C 2.488692 1.483126 2.545276 2.897619 3.495323 17 H 3.277856 2.139375 3.311276 3.746004 4.206750 18 H 3.142592 2.109588 3.281374 3.623224 4.052667 19 O 4.550993 3.974765 3.974749 4.550987 5.367131 20 C 3.846329 3.200180 4.078729 4.252787 4.487612 21 O 4.513934 3.616477 5.057720 5.177949 5.065989 22 C 4.252789 4.078744 3.200173 3.846323 5.074304 23 O 5.177952 5.057740 3.616474 4.513927 6.052375 6 7 8 9 10 6 H 0.000000 7 C 3.845317 0.000000 8 H 3.821065 1.090361 0.000000 9 C 3.384080 1.352055 2.218198 0.000000 10 H 2.791784 2.218198 2.759883 1.090361 0.000000 11 H 2.500397 4.099050 4.686027 3.167279 2.852796 12 H 4.312969 3.167276 2.852777 4.099052 4.686021 13 C 3.495323 3.492572 4.119880 3.184382 3.573929 14 H 4.206747 3.470231 4.326905 2.995085 3.528660 15 H 4.052672 4.613936 5.195421 4.272040 4.559705 16 C 3.996350 3.184380 3.573916 3.492586 4.119894 17 H 4.827037 2.995092 3.528651 3.470261 4.326934 18 H 4.686759 4.272040 4.559694 4.613948 5.195431 19 O 5.367124 2.355704 3.383505 2.355704 3.383505 20 C 5.074307 1.495188 2.267939 2.304599 3.379585 21 O 6.052379 2.507301 2.929565 3.507012 4.566785 22 C 4.487601 2.304599 3.379585 1.495188 2.267939 23 O 5.065972 3.507012 4.566785 2.507300 2.929565 11 12 13 14 15 11 H 0.000000 12 H 5.007615 0.000000 13 C 2.193082 3.525790 0.000000 14 H 2.489141 4.192106 1.125737 0.000000 15 H 2.534091 4.204047 1.126726 1.797519 0.000000 16 C 3.525791 2.193082 1.522000 2.173815 2.165529 17 H 4.192114 2.489137 2.173815 2.272134 2.887325 18 H 4.204039 2.534095 2.165529 2.887333 2.247047 19 O 4.413478 4.413502 3.409380 2.686881 4.371462 20 C 4.782328 3.388173 3.622771 3.310092 4.674064 21 O 5.844985 3.448945 4.388780 4.122963 5.337984 22 C 3.388159 4.782346 3.108440 2.405892 4.090906 23 O 3.448931 5.845009 3.534583 2.625824 4.301362 16 17 18 19 20 16 C 0.000000 17 H 1.125737 0.000000 18 H 1.126726 1.797519 0.000000 19 O 3.409397 2.686920 4.371487 0.000000 20 C 3.108438 2.405899 4.090912 1.410611 0.000000 21 O 3.534569 2.625807 4.301358 2.241539 1.217692 22 C 3.622797 3.310141 4.674093 1.410611 2.274752 23 O 4.388816 4.123022 5.338025 2.241539 3.405668 21 22 23 21 O 0.000000 22 C 3.405668 0.000000 23 O 4.446991 1.217692 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594539 0.8098584 0.6432718 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8868388979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000278 0.000000 0.000172 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.813500257452E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.72D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357285 -0.000061392 0.000297277 2 6 -0.004161089 -0.000254243 0.002584804 3 6 -0.004161081 0.000254282 0.002584816 4 6 -0.000357251 0.000061413 0.000297249 5 1 0.000055217 0.000006092 -0.000029997 6 1 0.000055225 -0.000006092 -0.000030003 7 6 0.003974707 0.000032356 -0.003277350 8 1 0.000324000 0.000005370 -0.000270870 9 6 0.003974739 -0.000032404 -0.003277391 10 1 0.000324009 -0.000005374 -0.000270880 11 1 -0.000614673 -0.000003577 0.000387755 12 1 -0.000614677 0.000003582 0.000387754 13 6 -0.002178258 0.000015184 0.001458468 14 1 -0.000165897 -0.000030421 -0.000128312 15 1 0.000042145 0.000006400 0.000221780 16 6 -0.002178179 -0.000015178 0.001458442 17 1 -0.000165885 0.000030435 -0.000128323 18 1 0.000042163 -0.000006415 0.000221781 19 8 0.000771414 0.000000001 0.000047858 20 6 0.001918567 -0.000000484 -0.001250214 21 8 0.000776787 0.000039096 -0.000017235 22 6 0.001918568 0.000000468 -0.001250221 23 8 0.000776734 -0.000039099 -0.000017187 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161089 RMS 0.001368880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004931634 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.50987 # 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 -2.366044 -0.723692 -0.644248 2 6 0 -1.707116 -1.406393 0.308478 3 6 0 -1.707085 1.406408 0.308510 4 6 0 -2.366029 0.723744 -0.644230 5 1 0 -2.882355 -1.232876 -1.471581 6 1 0 -2.882332 1.232959 -1.471549 7 6 0 0.462716 -0.675845 -1.311296 8 1 0 -0.116338 -1.379672 -1.909836 9 6 0 0.462725 0.675852 -1.311292 10 1 0 -0.116321 1.379689 -1.909828 11 1 0 -1.633507 2.505493 0.280617 12 1 0 -1.633560 -2.505478 0.280558 13 6 0 -1.092328 0.760972 1.493805 14 1 0 -0.037339 1.135130 1.615282 15 1 0 -1.655022 1.124073 2.399712 16 6 0 -1.092351 -0.760998 1.493790 17 1 0 -0.037374 -1.135190 1.615271 18 1 0 -1.655066 -1.124099 2.399684 19 8 0 2.026628 -0.000011 0.315670 20 6 0 1.448502 -1.137350 -0.285996 21 8 0 1.826637 -2.223448 0.114092 22 6 0 1.448518 1.137339 -0.285992 23 8 0 1.826671 2.223429 0.114099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344602 0.000000 3 C 2.424727 2.812801 0.000000 4 C 1.447436 2.424727 1.344602 0.000000 5 H 1.100148 2.140071 3.393495 2.186198 0.000000 6 H 2.186198 3.393495 2.140071 1.100148 2.465835 7 C 2.906738 2.804557 3.415785 3.225775 3.394919 8 H 2.663306 2.729872 3.900484 3.329748 2.804365 9 C 3.225772 3.415788 2.804558 2.906737 3.854672 10 H 3.329739 3.900482 2.729885 2.663305 3.829948 11 H 3.437968 3.912677 1.101898 2.136951 4.313377 12 H 2.136951 1.101898 3.912677 3.437968 2.499799 13 C 2.897904 2.545670 1.483049 2.488955 3.996641 14 H 3.739461 3.309869 2.137591 3.270693 4.819782 15 H 3.631181 3.283174 2.110816 3.151409 4.695579 16 C 2.488954 1.483049 2.545669 2.897904 3.495741 17 H 3.270697 2.137591 3.309876 3.739467 4.199061 18 H 3.151403 2.110816 3.283166 3.631172 4.062606 19 O 4.554199 3.989838 3.989822 4.554193 5.367712 20 C 3.853598 3.222376 4.096568 4.259419 4.491220 21 O 4.516960 3.632186 5.069600 5.180680 5.066577 22 C 4.259421 4.096583 3.222369 3.853592 5.077401 23 O 5.180683 5.069619 3.632182 4.516952 6.052714 6 7 8 9 10 6 H 0.000000 7 C 3.854681 0.000000 8 H 3.829968 1.090379 0.000000 9 C 3.394917 1.351696 2.217824 0.000000 10 H 2.804361 2.217824 2.759361 1.090379 0.000000 11 H 2.499799 4.129073 4.711092 3.205612 2.892635 12 H 4.313377 3.205609 2.892616 4.129075 4.711086 13 C 3.495742 3.514426 4.137593 3.208427 3.594457 14 H 4.199058 3.477721 4.330926 3.004303 3.534466 15 H 4.062611 4.636388 5.216175 4.296196 4.583129 16 C 3.996640 3.208425 3.594444 3.514440 4.137607 17 H 4.819790 3.004310 3.534456 3.477750 4.330955 18 H 4.695567 4.296196 4.583117 4.636400 5.216185 19 O 5.367705 2.355756 3.383584 2.355756 3.383584 20 C 5.077403 1.495326 2.268105 2.304493 3.379495 21 O 6.052718 2.507406 2.929743 3.506838 4.566611 22 C 4.491209 2.304493 3.379495 1.495326 2.268105 23 O 5.066560 3.506838 4.566611 2.507406 2.929743 11 12 13 14 15 11 H 0.000000 12 H 5.010971 0.000000 13 C 2.192727 3.526272 0.000000 14 H 2.491380 4.193261 1.125946 0.000000 15 H 2.529693 4.202965 1.126559 1.797874 0.000000 16 C 3.526273 2.192727 1.521970 2.173273 2.165822 17 H 4.193270 2.491376 2.173272 2.270320 2.887283 18 H 4.202957 2.529697 2.165822 2.887290 2.248172 19 O 4.435692 4.435716 3.419793 2.690259 4.377367 20 C 4.805219 3.419336 3.636912 3.314626 4.686034 21 O 5.862014 3.475661 4.396672 4.124078 5.343398 22 C 3.419322 4.805237 3.124936 2.413010 4.104283 23 O 3.475646 5.862037 3.544421 2.629159 4.307528 16 17 18 19 20 16 C 0.000000 17 H 1.125946 0.000000 18 H 1.126559 1.797875 0.000000 19 O 3.419810 2.690298 4.377392 0.000000 20 C 3.124934 2.413016 4.104288 1.410593 0.000000 21 O 3.544407 2.629141 4.307523 2.241495 1.217647 22 C 3.636939 3.314674 4.686063 1.410593 2.274689 23 O 4.396708 4.124137 5.343438 2.241495 3.405573 21 22 23 21 O 0.000000 22 C 3.405573 0.000000 23 O 4.446877 1.217647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562579 0.8043340 0.6406733 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3230748052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000281 0.000000 0.000160 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.822414361788E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.68D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419564 -0.000052232 0.000343475 2 6 -0.003792038 -0.000194147 0.002335346 3 6 -0.003792034 0.000194182 0.002335355 4 6 -0.000419541 0.000052251 0.000343457 5 1 0.000043003 0.000005343 -0.000020350 6 1 0.000043011 -0.000005343 -0.000020356 7 6 0.003710193 0.000024183 -0.003011048 8 1 0.000322896 0.000004350 -0.000268773 9 6 0.003710222 -0.000024228 -0.003011083 10 1 0.000322903 -0.000004355 -0.000268782 11 1 -0.000550373 -0.000010035 0.000343673 12 1 -0.000550375 0.000010039 0.000343672 13 6 -0.002125825 0.000013648 0.001392465 14 1 -0.000165945 -0.000027242 -0.000101066 15 1 0.000015834 0.000006523 0.000199667 16 6 -0.002125758 -0.000013639 0.001392442 17 1 -0.000165936 0.000027254 -0.000101075 18 1 0.000015849 -0.000006536 0.000199668 19 8 0.000777926 0.000000001 -0.000020800 20 6 0.001777333 -0.000000826 -0.001139351 21 8 0.000795468 0.000044753 -0.000063610 22 6 0.001777334 0.000000811 -0.001139358 23 8 0.000795417 -0.000044758 -0.000063567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792038 RMS 0.001268754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004810027 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 4.77519 # 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 -2.367826 -0.723798 -0.643015 2 6 0 -1.720667 -1.407019 0.316944 3 6 0 -1.720636 1.407035 0.316977 4 6 0 -2.367811 0.723849 -0.642997 5 1 0 -2.880870 -1.232714 -1.472543 6 1 0 -2.880848 1.232797 -1.472511 7 6 0 0.476199 -0.675688 -1.322249 8 1 0 -0.102255 -1.379424 -1.921506 9 6 0 0.476208 0.675695 -1.322246 10 1 0 -0.102237 1.379442 -1.921499 11 1 0 -1.656598 2.506856 0.295126 12 1 0 -1.656652 -2.506842 0.295066 13 6 0 -1.100219 0.760959 1.498875 14 1 0 -0.043705 1.134254 1.611349 15 1 0 -1.655367 1.124637 2.408991 16 6 0 -1.100242 -0.760985 1.498861 17 1 0 -0.043740 -1.134313 1.611338 18 1 0 -1.655410 -1.124664 2.408964 19 8 0 2.028848 -0.000011 0.315589 20 6 0 1.454924 -1.137321 -0.290084 21 8 0 1.828914 -2.223371 0.113882 22 6 0 1.454940 1.137310 -0.290080 23 8 0 1.828948 2.223353 0.113889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344294 0.000000 3 C 2.425053 2.814054 0.000000 4 C 1.447647 2.425053 1.344294 0.000000 5 H 1.100149 2.139794 3.393641 2.186211 0.000000 6 H 2.186211 3.393641 2.139794 1.100149 2.465511 7 C 2.924406 2.836903 3.442511 3.241679 3.406285 8 H 2.682759 2.762368 3.923559 3.345308 2.818474 9 C 3.241676 3.442514 2.836905 2.924404 3.864530 10 H 3.345299 3.923558 2.762381 2.682758 3.840016 11 H 3.438470 3.914461 1.101901 2.136589 4.313685 12 H 2.136589 1.101901 3.914461 3.438470 2.499311 13 C 2.898107 2.545987 1.482975 2.489133 3.996846 14 H 3.733102 3.308437 2.135863 3.263737 4.812737 15 H 3.638551 3.284846 2.111998 3.159564 4.703751 16 C 2.489133 1.482975 2.545987 2.898107 3.496056 17 H 3.263741 2.135863 3.308444 3.733109 4.191577 18 H 3.159558 2.111997 3.284839 3.638542 4.071797 19 O 4.557798 4.004814 4.004798 4.557792 5.368641 20 C 3.861214 3.244318 4.114177 4.266357 4.495155 21 O 4.520425 3.647903 5.081378 5.183771 5.067565 22 C 4.266360 4.114192 3.244311 3.861208 5.080796 23 O 5.183773 5.081398 3.647899 4.520417 6.053392 6 7 8 9 10 6 H 0.000000 7 C 3.864538 0.000000 8 H 3.840036 1.090395 0.000000 9 C 3.406283 1.351384 2.217487 0.000000 10 H 2.818470 2.217487 2.758866 1.090395 0.000000 11 H 2.499311 4.158523 4.736308 3.243132 2.932665 12 H 4.313686 3.243129 2.932646 4.158525 4.736303 13 C 3.496056 3.536636 4.156462 3.232818 3.616275 14 H 4.191573 3.485999 4.336250 3.014393 3.541829 15 H 4.071801 4.659067 5.237908 4.320566 4.607633 16 C 3.996846 3.232816 3.616262 3.536649 4.156477 17 H 4.812745 3.014400 3.541819 3.486028 4.336279 18 H 4.703740 4.320566 4.607620 4.659079 5.237919 19 O 5.368634 2.355796 3.383633 2.355796 3.383633 20 C 5.080798 1.495451 2.268250 2.304403 3.379402 21 O 6.053396 2.507515 2.929925 3.506688 4.566440 22 C 4.495144 2.304403 3.379402 1.495451 2.268250 23 O 5.067548 3.506688 4.566440 2.507515 2.929925 11 12 13 14 15 11 H 0.000000 12 H 5.013698 0.000000 13 C 2.192425 3.526655 0.000000 14 H 2.493574 4.194255 1.126153 0.000000 15 H 2.525660 4.201943 1.126394 1.798271 0.000000 16 C 3.526656 2.192425 1.521945 2.172753 2.166120 17 H 4.194263 2.493570 2.172752 2.268567 2.887291 18 H 4.201935 2.525664 2.166120 2.887298 2.249302 19 O 4.457277 4.457301 3.430787 2.694629 4.384131 20 C 4.827429 3.449622 3.651383 3.319847 4.698444 21 O 5.878495 3.501764 4.405026 4.125864 5.349477 22 C 3.449608 4.827447 3.141789 2.421028 4.118149 23 O 3.501750 5.878518 3.554827 2.633506 4.314524 16 17 18 19 20 16 C 0.000000 17 H 1.126153 0.000000 18 H 1.126394 1.798272 0.000000 19 O 3.430804 2.694666 4.384155 0.000000 20 C 3.141786 2.421034 4.118155 1.410568 0.000000 21 O 3.554813 2.633487 4.314519 2.241426 1.217605 22 C 3.651409 3.319895 4.698472 1.410568 2.274631 23 O 4.405062 4.125922 5.349517 2.241426 3.405469 21 22 23 21 O 0.000000 22 C 3.405469 0.000000 23 O 4.446724 1.217605 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531476 0.7987358 0.6380034 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7538149538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000283 0.000000 0.000149 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.830671223545E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.63D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483344 -0.000044177 0.000385226 2 6 -0.003453674 -0.000145867 0.002108559 3 6 -0.003453675 0.000145900 0.002108570 4 6 -0.000483324 0.000044194 0.000385211 5 1 0.000030727 0.000004695 -0.000011423 6 1 0.000030732 -0.000004694 -0.000011427 7 6 0.003474499 0.000017661 -0.002776936 8 1 0.000320057 0.000003567 -0.000263889 9 6 0.003474525 -0.000017702 -0.002776967 10 1 0.000320063 -0.000003571 -0.000263896 11 1 -0.000491525 -0.000014018 0.000303702 12 1 -0.000491527 0.000014022 0.000303702 13 6 -0.002058395 0.000012053 0.001322816 14 1 -0.000163722 -0.000024266 -0.000077464 15 1 -0.000005796 0.000006505 0.000179935 16 6 -0.002058339 -0.000012042 0.001322795 17 1 -0.000163713 0.000024277 -0.000077472 18 1 -0.000005783 -0.000006515 0.000179936 19 8 0.000764499 0.000000000 -0.000060051 20 6 0.001649748 -0.000000568 -0.001040689 21 8 0.000799132 0.000046926 -0.000099791 22 6 0.001649750 0.000000553 -0.001040695 23 8 0.000799084 -0.000046932 -0.000099752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474525 RMS 0.001177968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004627416 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.04051 # 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 -2.369998 -0.723884 -0.641516 2 6 0 -1.733962 -1.407527 0.325187 3 6 0 -1.733931 1.407542 0.325220 4 6 0 -2.369983 0.723936 -0.641499 5 1 0 -2.879859 -1.232565 -1.473148 6 1 0 -2.879837 1.232647 -1.473116 7 6 0 0.489826 -0.675552 -1.333162 8 1 0 -0.087253 -1.379205 -1.933861 9 6 0 0.489835 0.675558 -1.333159 10 1 0 -0.087235 1.379222 -1.933854 11 1 0 -1.678808 2.507942 0.308945 12 1 0 -1.678862 -2.507927 0.308886 13 6 0 -1.108423 0.760949 1.504058 14 1 0 -0.050538 1.133411 1.608132 15 1 0 -1.656595 1.125197 2.417968 16 6 0 -1.108445 -0.760975 1.504043 17 1 0 -0.050573 -1.133470 1.608121 18 1 0 -1.656637 -1.125224 2.417941 19 8 0 2.031172 -0.000011 0.315420 20 6 0 1.461359 -1.137293 -0.294107 21 8 0 1.831358 -2.223282 0.113558 22 6 0 1.461375 1.137282 -0.294103 23 8 0 1.831391 2.223264 0.113565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344032 0.000000 3 C 2.425312 2.815069 0.000000 4 C 1.447821 2.425312 1.344032 0.000000 5 H 1.100148 2.139556 3.393736 2.186209 0.000000 6 H 2.186209 3.393736 2.139556 1.100148 2.465212 7 C 2.942670 2.868997 3.469093 3.258140 3.418281 8 H 2.703798 2.795666 3.947271 3.362181 2.834150 9 C 3.258137 3.469096 2.868999 2.942668 3.874968 10 H 3.362172 3.947271 2.795680 2.703798 3.851290 11 H 3.438869 3.915890 1.101900 2.136292 4.313904 12 H 2.136292 1.101900 3.915890 3.438869 2.498918 13 C 2.898239 2.546237 1.482903 2.489240 3.996979 14 H 3.726977 3.306997 2.134203 3.257044 4.805953 15 H 3.645338 3.286397 2.113124 3.167060 4.711284 16 C 2.489240 1.482903 2.546237 2.898239 3.496280 17 H 3.257048 2.134203 3.307004 3.726984 4.184363 18 H 3.167055 2.113124 3.286390 3.645329 4.080241 19 O 4.561799 4.019630 4.019614 4.561793 5.369953 20 C 3.869224 3.265980 4.131541 4.273644 4.499488 21 O 4.524348 3.663571 5.093032 5.187242 5.068997 22 C 4.273647 4.131555 3.265974 3.869218 5.084549 23 O 5.187244 5.093051 3.663567 4.524340 6.054444 6 7 8 9 10 6 H 0.000000 7 C 3.874976 0.000000 8 H 3.851309 1.090407 0.000000 9 C 3.418278 1.351110 2.217189 0.000000 10 H 2.834147 2.217189 2.758427 1.090407 0.000000 11 H 2.498917 4.187377 4.761632 3.279810 2.972754 12 H 4.313904 3.279807 2.972734 4.187379 4.761627 13 C 3.496280 3.559178 4.176402 3.257533 3.639275 14 H 4.184360 3.495076 4.342845 3.025364 3.550696 15 H 4.080245 4.681965 5.260540 4.345146 4.633117 16 C 3.996978 3.257530 3.639262 3.559192 4.176416 17 H 4.805962 3.025371 3.550685 3.495104 4.342874 18 H 4.711274 4.345145 4.633104 4.681977 5.260551 19 O 5.369945 2.355828 3.383662 2.355828 3.383662 20 C 5.084551 1.495565 2.268372 2.304325 3.379314 21 O 6.054448 2.507624 2.930096 3.506558 4.566283 22 C 4.499476 2.304325 3.379314 1.495565 2.268372 23 O 5.068979 3.506558 4.566283 2.507624 2.930096 11 12 13 14 15 11 H 0.000000 12 H 5.015869 0.000000 13 C 2.192172 3.526952 0.000000 14 H 2.495693 4.195095 1.126356 0.000000 15 H 2.521994 4.200990 1.126233 1.798699 0.000000 16 C 3.526952 2.192172 1.521924 2.172257 2.166419 17 H 4.195103 2.495689 2.172257 2.266882 2.887341 18 H 4.200982 2.521998 2.166419 2.887348 2.250422 19 O 4.478149 4.478173 3.442233 2.699864 4.391631 20 C 4.848923 3.478969 3.666128 3.325725 4.711247 21 O 5.894398 3.527155 4.413778 4.128278 5.356159 22 C 3.478955 4.848941 3.158935 2.429897 4.132458 23 O 3.527140 5.894421 3.565718 2.638782 4.322276 16 17 18 19 20 16 C 0.000000 17 H 1.126356 0.000000 18 H 1.126233 1.798699 0.000000 19 O 3.442250 2.699901 4.391655 0.000000 20 C 3.158932 2.429902 4.132463 1.410539 0.000000 21 O 3.565703 2.638764 4.322271 2.241341 1.217565 22 C 3.666154 3.325772 4.711275 1.410539 2.274574 23 O 4.413814 4.128335 5.356199 2.241341 3.405358 21 22 23 21 O 0.000000 22 C 3.405358 0.000000 23 O 4.446547 1.217565 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501220 0.7930779 0.6352662 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1799581453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000283 0.000000 0.000138 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.838331517833E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.63D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547849 -0.000036934 0.000422443 2 6 -0.003142535 -0.000107614 0.001902140 3 6 -0.003142540 0.000107645 0.001902150 4 6 -0.000547836 0.000036949 0.000422432 5 1 0.000018308 0.000004115 -0.000003127 6 1 0.000018312 -0.000004115 -0.000003130 7 6 0.003263674 0.000012409 -0.002570041 8 1 0.000315816 0.000003069 -0.000256869 9 6 0.003263698 -0.000012448 -0.002570070 10 1 0.000315822 -0.000003073 -0.000256875 11 1 -0.000437691 -0.000016039 0.000267548 12 1 -0.000437691 0.000016042 0.000267547 13 6 -0.001977984 0.000010463 0.001249807 14 1 -0.000159614 -0.000021460 -0.000057185 15 1 -0.000023238 0.000006344 0.000162178 16 6 -0.001977937 -0.000010451 0.001249789 17 1 -0.000159607 0.000021470 -0.000057191 18 1 -0.000023228 -0.000006352 0.000162178 19 8 0.000733962 -0.000000001 -0.000076074 20 6 0.001533581 0.000000025 -0.000952227 21 8 0.000790520 0.000046687 -0.000126612 22 6 0.001533583 -0.000000039 -0.000952233 23 8 0.000790475 -0.000046693 -0.000126578 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263698 RMS 0.001095130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004393333 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30583 # 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 -2.372607 -0.723955 -0.639737 2 6 0 -1.746976 -1.407930 0.333191 3 6 0 -1.746945 1.407945 0.333224 4 6 0 -2.372592 0.724007 -0.639719 5 1 0 -2.879408 -1.232428 -1.473361 6 1 0 -2.879385 1.232510 -1.473329 7 6 0 0.503623 -0.675431 -1.344056 8 1 0 -0.071374 -1.379023 -1.946837 9 6 0 0.503632 0.675438 -1.344053 10 1 0 -0.071355 1.379040 -1.946831 11 1 0 -1.700079 2.508785 0.322049 12 1 0 -1.700132 -2.508771 0.321989 13 6 0 -1.116878 0.760941 1.509318 14 1 0 -0.057768 1.132609 1.605609 15 1 0 -1.658642 1.125744 2.426631 16 6 0 -1.116900 -0.760966 1.509303 17 1 0 -0.057802 -1.132667 1.605597 18 1 0 -1.658684 -1.125772 2.426604 19 8 0 2.033549 -0.000011 0.315218 20 6 0 1.467806 -1.137265 -0.298067 21 8 0 1.833942 -2.223187 0.113135 22 6 0 1.467822 1.137253 -0.298063 23 8 0 1.833975 2.223169 0.113142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343810 0.000000 3 C 2.425511 2.815875 0.000000 4 C 1.447962 2.425511 1.343810 0.000000 5 H 1.100145 2.139353 3.393787 2.186197 0.000000 6 H 2.186197 3.393787 2.139353 1.100145 2.464938 7 C 2.961607 2.900846 3.495537 3.275230 3.431014 8 H 2.726408 2.829666 3.971575 3.380370 2.851443 9 C 3.275227 3.495540 2.900848 2.961606 3.886081 10 H 3.380362 3.971575 2.829680 2.726408 3.863819 11 H 3.439177 3.917012 1.101894 2.136049 4.314045 12 H 2.136049 1.101894 3.917012 3.439177 2.498604 13 C 2.898311 2.546428 1.482834 2.489286 3.997049 14 H 3.721141 3.305572 2.132626 3.250672 4.799490 15 H 3.651540 3.287826 2.114188 3.173897 4.718175 16 C 2.489285 1.482834 2.546428 2.898311 3.496425 17 H 3.250675 2.132626 3.305578 3.721147 4.177486 18 H 3.173892 2.114187 3.287819 3.651532 4.087942 19 O 4.566207 4.034220 4.034204 4.566201 5.371686 20 C 3.877671 3.287335 4.148644 4.281322 4.504291 21 O 4.528749 3.679136 5.104538 5.191115 5.070920 22 C 4.281324 4.148658 3.287328 3.877665 5.088725 23 O 5.191117 5.104558 3.679132 4.528741 6.055915 6 7 8 9 10 6 H 0.000000 7 C 3.886089 0.000000 8 H 3.863838 1.090416 0.000000 9 C 3.431012 1.350869 2.216933 0.000000 10 H 2.851439 2.216932 2.758063 1.090416 0.000000 11 H 2.498604 4.215619 4.787022 3.315629 3.012786 12 H 4.314045 3.315626 3.012766 4.215620 4.787017 13 C 3.496426 3.582028 4.197324 3.282543 3.663349 14 H 4.177483 3.504952 4.350673 3.037216 3.561003 15 H 4.087946 4.705072 5.283986 4.369927 4.659486 16 C 3.997048 3.282540 3.663335 3.582042 4.197339 17 H 4.799498 3.037222 3.560992 3.504980 4.350701 18 H 4.718165 4.369926 4.659472 4.705084 5.283997 19 O 5.371678 2.355856 3.383677 2.355856 3.383677 20 C 5.088727 1.495671 2.268472 2.304259 3.379235 21 O 6.055919 2.507728 2.930243 3.506443 4.566142 22 C 4.504280 2.304259 3.379235 1.495671 2.268472 23 O 5.070903 3.506443 4.566142 2.507728 2.930243 11 12 13 14 15 11 H 0.000000 12 H 5.017556 0.000000 13 C 2.191961 3.527173 0.000000 14 H 2.497714 4.195793 1.126554 0.000000 15 H 2.518688 4.200111 1.126079 1.799145 0.000000 16 C 3.527173 2.191961 1.521907 2.171788 2.166714 17 H 4.195801 2.497710 2.171788 2.265276 2.887422 18 H 4.200104 2.518692 2.166714 2.887429 2.251516 19 O 4.498231 4.498255 3.453999 2.705835 4.399735 20 C 4.869673 3.507325 3.681089 3.332219 4.724390 21 O 5.909696 3.551740 4.422859 4.131272 5.363371 22 C 3.507312 4.869691 3.176305 2.439552 4.147152 23 O 3.551725 5.909719 3.577003 2.644895 4.330698 16 17 18 19 20 16 C 0.000000 17 H 1.126553 0.000000 18 H 1.126079 1.799145 0.000000 19 O 3.454016 2.705871 4.399759 0.000000 20 C 3.176302 2.439557 4.147156 1.410507 0.000000 21 O 3.576988 2.644877 4.330692 2.241248 1.217526 22 C 3.681114 3.332265 4.724419 1.410507 2.274518 23 O 4.422894 4.131329 5.363411 2.241248 3.405244 21 22 23 21 O 0.000000 22 C 3.405244 0.000000 23 O 4.446356 1.217526 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471804 0.7873740 0.6324665 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6024422911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000282 0.000000 0.000128 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.845447934178E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612126 -0.000030332 0.000455097 2 6 -0.002856261 -0.000077840 0.001714361 3 6 -0.002856268 0.000077869 0.001714370 4 6 -0.000612119 0.000030346 0.000455090 5 1 0.000005798 0.000003585 0.000004559 6 1 0.000005800 -0.000003584 0.000004557 7 6 0.003074501 0.000008141 -0.002386331 8 1 0.000310480 0.000002867 -0.000248292 9 6 0.003074521 -0.000008178 -0.002386352 10 1 0.000310485 -0.000002871 -0.000248297 11 1 -0.000388536 -0.000016540 0.000234963 12 1 -0.000388536 0.000016543 0.000234962 13 6 -0.001886860 0.000008938 0.001174058 14 1 -0.000153985 -0.000018820 -0.000039968 15 1 -0.000036935 0.000006051 0.000146102 16 6 -0.001886823 -0.000008925 0.001174044 17 1 -0.000153979 0.000018829 -0.000039973 18 1 -0.000036927 -0.000006058 0.000146102 19 8 0.000689392 -0.000000001 -0.000074274 20 6 0.001427129 0.000000777 -0.000872429 21 8 0.000772079 0.000044896 -0.000144973 22 6 0.001427130 -0.000000791 -0.000872434 23 8 0.000772039 -0.000044903 -0.000144943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074521 RMS 0.001019269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004120898 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.57116 # 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 -2.375698 -0.724012 -0.637664 2 6 0 -1.759687 -1.408244 0.340942 3 6 0 -1.759656 1.408259 0.340975 4 6 0 -2.375684 0.724064 -0.637646 5 1 0 -2.879603 -1.232301 -1.473147 6 1 0 -2.879580 1.232384 -1.473116 7 6 0 0.517611 -0.675325 -1.354950 8 1 0 -0.054652 -1.378883 -1.960375 9 6 0 0.517621 0.675331 -1.354947 10 1 0 -0.054633 1.378900 -1.960369 11 1 0 -1.720359 2.509424 0.334415 12 1 0 -1.720413 -2.509409 0.334356 13 6 0 -1.125519 0.760934 1.514619 14 1 0 -0.065318 1.131851 1.603747 15 1 0 -1.661435 1.126270 2.434971 16 6 0 -1.125541 -0.760960 1.514604 17 1 0 -0.065352 -1.131909 1.603734 18 1 0 -1.661477 -1.126298 2.434944 19 8 0 2.035929 -0.000011 0.315033 20 6 0 1.474264 -1.137236 -0.301963 21 8 0 1.836639 -2.223089 0.112628 22 6 0 1.474280 1.137224 -0.301959 23 8 0 1.836672 2.223071 0.112635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343620 0.000000 3 C 2.425659 2.816503 0.000000 4 C 1.448075 2.425659 1.343620 0.000000 5 H 1.100141 2.139180 3.393801 2.186175 0.000000 6 H 2.186175 3.393801 2.139180 1.100141 2.464685 7 C 2.981294 2.932457 3.521851 3.293018 3.444599 8 H 2.750578 2.864275 3.996426 3.399881 2.870406 9 C 3.293015 3.521854 2.932460 2.981292 3.897969 10 H 3.399872 3.996425 2.864289 2.750579 3.877656 11 H 3.439406 3.917870 1.101885 2.135852 4.314120 12 H 2.135852 1.101885 3.917870 3.439406 2.498358 13 C 2.898333 2.546570 1.482767 2.489280 3.997067 14 H 3.715643 3.304185 2.131143 3.244676 4.793401 15 H 3.657157 3.289129 2.115179 3.180078 4.724424 16 C 2.489280 1.482767 2.546570 2.898332 3.496506 17 H 3.244679 2.131144 3.304191 3.715650 4.171006 18 H 3.180073 2.115179 3.289122 3.657149 4.094905 19 O 4.571024 4.048517 4.048501 4.571018 5.373880 20 C 3.886600 3.308354 4.165471 4.289431 4.509642 21 O 4.533647 3.694544 5.115874 5.195410 5.073390 22 C 4.289433 4.165486 3.308348 3.886594 5.093391 23 O 5.195412 5.115893 3.694540 4.533639 6.057850 6 7 8 9 10 6 H 0.000000 7 C 3.897977 0.000000 8 H 3.877674 1.090421 0.000000 9 C 3.444596 1.350656 2.216717 0.000000 10 H 2.870402 2.216717 2.757783 1.090421 0.000000 11 H 2.498358 4.243241 4.812440 3.350581 3.052665 12 H 4.314120 3.350577 3.052645 4.243242 4.812435 13 C 3.496506 3.605155 4.219142 3.307815 3.688390 14 H 4.171002 3.515619 4.359686 3.049934 3.572684 15 H 4.094909 4.728370 5.308165 4.394895 4.686646 16 C 3.997067 3.307812 3.688376 3.605168 4.219156 17 H 4.793409 3.049939 3.572672 3.515647 4.359715 18 H 4.724414 4.394894 4.686632 4.728383 5.308177 19 O 5.373872 2.355882 3.383681 2.355882 3.383681 20 C 5.093393 1.495770 2.268547 2.304201 3.379168 21 O 6.057854 2.507826 2.930359 3.506341 4.566021 22 C 4.509630 2.304201 3.379168 1.495770 2.268547 23 O 5.073372 3.506341 4.566021 2.507826 2.930359 11 12 13 14 15 11 H 0.000000 12 H 5.018832 0.000000 13 C 2.191788 3.527331 0.000000 14 H 2.499614 4.196363 1.126742 0.000000 15 H 2.515735 4.199312 1.125933 1.799598 0.000000 16 C 3.527331 2.191788 1.521893 2.171347 2.167001 17 H 4.196370 2.499611 2.171347 2.263760 2.887526 18 H 4.199305 2.515738 2.167001 2.887533 2.252568 19 O 4.517448 4.517472 3.465947 2.712403 4.408304 20 C 4.889654 3.534646 3.696199 3.339281 4.737813 21 O 5.924365 3.575438 4.432194 4.134791 5.371034 22 C 3.534632 4.889672 3.193823 2.449919 4.162164 23 O 3.575423 5.924388 3.588589 2.651743 4.339696 16 17 18 19 20 16 C 0.000000 17 H 1.126742 0.000000 18 H 1.125933 1.799598 0.000000 19 O 3.465963 2.712439 4.408327 0.000000 20 C 3.193820 2.449924 4.162169 1.410472 0.000000 21 O 3.588575 2.651724 4.339691 2.241152 1.217489 22 C 3.696224 3.339326 4.737841 1.410472 2.274460 23 O 4.432229 4.134847 5.371074 2.241152 3.405127 21 22 23 21 O 0.000000 22 C 3.405127 0.000000 23 O 4.446160 1.217489 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443223 0.7816382 0.6296096 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0222721282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000280 0.000000 0.000118 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.852067636582E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.84D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675033 -0.000024303 0.000483187 2 6 -0.002593347 -0.000055150 0.001543945 3 6 -0.002593355 0.000055177 0.001543954 4 6 -0.000675029 0.000024316 0.000483183 5 1 -0.000006680 0.000003093 0.000011637 6 1 -0.000006678 -0.000003093 0.000011635 7 6 0.002904396 0.000004646 -0.002222556 8 1 0.000304338 0.000002953 -0.000238656 9 6 0.002904413 -0.000004680 -0.002222574 10 1 0.000304342 -0.000002957 -0.000238660 11 1 -0.000343826 -0.000015912 0.000205745 12 1 -0.000343825 0.000015915 0.000205744 13 6 -0.001787425 0.000007520 0.001096451 14 1 -0.000147172 -0.000016353 -0.000025600 15 1 -0.000047281 0.000005646 0.000131502 16 6 -0.001787394 -0.000007507 0.001096439 17 1 -0.000147167 0.000016361 -0.000025604 18 1 -0.000047275 -0.000005651 0.000131502 19 8 0.000633881 -0.000000001 -0.000059328 20 6 0.001329139 0.000001577 -0.000800141 21 8 0.000745937 0.000042209 -0.000155842 22 6 0.001329140 -0.000001590 -0.000800143 23 8 0.000745902 -0.000042216 -0.000155816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904413 RMS 0.000949739 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= -0.0000001520 Current lowest Hessian eigenvalue = 0.0000003189 Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003828451 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.83648 # 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 -2.379314 -0.724056 -0.635287 2 6 0 -1.772074 -1.408483 0.348429 3 6 0 -1.772043 1.408499 0.348462 4 6 0 -2.379300 0.724108 -0.635270 5 1 0 -2.880534 -1.232185 -1.472475 6 1 0 -2.880511 1.232267 -1.472444 7 6 0 0.531813 -0.675231 -1.365861 8 1 0 -0.037122 -1.378786 -1.974421 9 6 0 0.531823 0.675237 -1.365859 10 1 0 -0.037103 1.378803 -1.974415 11 1 0 -1.739612 2.509891 0.346034 12 1 0 -1.739666 -2.509876 0.345975 13 6 0 -1.134277 0.760928 1.519922 14 1 0 -0.073112 1.131143 1.602500 15 1 0 -1.664889 1.126767 2.442977 16 6 0 -1.134299 -0.760954 1.519907 17 1 0 -0.073146 -1.131201 1.602488 18 1 0 -1.664931 -1.126796 2.442950 19 8 0 2.038259 -0.000011 0.314913 20 6 0 1.480728 -1.137206 -0.305794 21 8 0 1.839422 -2.222993 0.112055 22 6 0 1.480744 1.137195 -0.305790 23 8 0 1.839455 2.222975 0.112062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343458 0.000000 3 C 2.425764 2.816982 0.000000 4 C 1.448164 2.425764 1.343458 0.000000 5 H 1.100136 2.139032 3.393785 2.186145 0.000000 6 H 2.186145 3.393785 2.139032 1.100136 2.464452 7 C 3.001797 2.963840 3.548040 3.311569 3.459144 8 H 2.776296 2.899410 4.021778 3.420715 2.891096 9 C 3.311567 3.548043 2.963843 3.001796 3.910729 10 H 3.420707 4.021778 2.899424 2.776297 3.892853 11 H 3.439568 3.918509 1.101873 2.135692 4.314141 12 H 2.135692 1.101873 3.918509 3.439568 2.498167 13 C 2.898314 2.546670 1.482704 2.489235 3.997043 14 H 3.710529 3.302857 2.129766 3.239104 4.787735 15 H 3.662193 3.290306 2.116092 3.185611 4.730033 16 C 2.489234 1.482704 2.546670 2.898314 3.496534 17 H 3.239108 2.129767 3.302864 3.710536 4.164976 18 H 3.185606 2.116092 3.290299 3.662185 4.101140 19 O 4.576251 4.062457 4.062441 4.576245 5.376572 20 C 3.896047 3.329012 4.182007 4.298006 4.515614 21 O 4.539060 3.709744 5.127017 5.200145 5.076457 22 C 4.298008 4.182022 3.329006 3.896041 5.098613 23 O 5.200148 5.127036 3.709740 4.539052 6.060295 6 7 8 9 10 6 H 0.000000 7 C 3.910737 0.000000 8 H 3.892871 1.090423 0.000000 9 C 3.459142 1.350467 2.216542 0.000000 10 H 2.891093 2.216542 2.757589 1.090423 0.000000 11 H 2.498167 4.270241 4.837851 3.384664 3.092311 12 H 4.314141 3.384660 3.092290 4.270243 4.837846 13 C 3.496534 3.628520 4.241764 3.333311 3.714290 14 H 4.164973 3.527051 4.369830 3.063487 3.585660 15 H 4.101144 4.751836 5.332995 4.420028 4.714506 16 C 3.997043 3.333307 3.714276 3.628533 4.241779 17 H 4.787744 3.063492 3.585649 3.527079 4.369858 18 H 4.730023 4.420027 4.714492 4.751849 5.333007 19 O 5.376565 2.355908 3.383678 2.355908 3.383678 20 C 5.098615 1.495862 2.268599 2.304150 3.379113 21 O 6.060299 2.507916 2.930441 3.506249 4.565921 22 C 4.515602 2.304150 3.379113 1.495862 2.268599 23 O 5.076439 3.506249 4.565921 2.507916 2.930441 11 12 13 14 15 11 H 0.000000 12 H 5.019767 0.000000 13 C 2.191646 3.527437 0.000000 14 H 2.501375 4.196818 1.126920 0.000000 15 H 2.513122 4.198593 1.125797 1.800049 0.000000 16 C 3.527437 2.191646 1.521883 2.170938 2.167274 17 H 4.196825 2.501371 2.170938 2.262344 2.887644 18 H 4.198586 2.513126 2.167274 2.887651 2.253563 19 O 4.535734 4.535758 3.477939 2.719426 4.417193 20 C 4.908848 3.560893 3.711388 3.346852 4.751445 21 O 5.938386 3.598178 4.441707 4.138773 5.379060 22 C 3.560880 4.908866 3.211407 2.460910 4.177420 23 O 3.598164 5.938408 3.600379 2.659213 4.349168 16 17 18 19 20 16 C 0.000000 17 H 1.126920 0.000000 18 H 1.125797 1.800049 0.000000 19 O 3.477955 2.719461 4.417216 0.000000 20 C 3.211404 2.460915 4.177424 1.410437 0.000000 21 O 3.600364 2.659195 4.349162 2.241057 1.217453 22 C 3.711414 3.346897 4.751473 1.410437 2.274401 23 O 4.441742 4.138829 5.379100 2.241057 3.405012 21 22 23 21 O 0.000000 22 C 3.405012 0.000000 23 O 4.445968 1.217453 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415477 0.7758846 0.6267015 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4405487916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000275 0.000000 0.000109 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.858234062500E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.32D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.71D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735321 -0.000018828 0.000506767 2 6 -0.002352872 -0.000038278 0.001389916 3 6 -0.002352881 0.000038303 0.001389923 4 6 -0.000735321 0.000018841 0.000506767 5 1 -0.000018943 0.000002637 0.000018093 6 1 -0.000018943 -0.000002636 0.000018093 7 6 0.002751287 0.000001736 -0.002076108 8 1 0.000297640 0.000003298 -0.000228384 9 6 0.002751295 -0.000001767 -0.002076116 10 1 0.000297642 -0.000003302 -0.000228386 11 1 -0.000303401 -0.000014505 0.000179721 12 1 -0.000303400 0.000014507 0.000179719 13 6 -0.001682096 0.000006236 0.001018018 14 1 -0.000139488 -0.000014073 -0.000013893 15 1 -0.000054636 0.000005155 0.000118231 16 6 -0.001682073 -0.000006223 0.001018009 17 1 -0.000139485 0.000014078 -0.000013895 18 1 -0.000054632 -0.000005158 0.000118231 19 8 0.000570351 0.000000000 -0.000035262 20 6 0.001238749 0.000002384 -0.000734521 21 8 0.000713904 0.000039107 -0.000160213 22 6 0.001238746 -0.000002399 -0.000734516 23 8 0.000713880 -0.000039113 -0.000160196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751295 RMS 0.000886123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003540876 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.10180 # 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 -2.383491 -0.724090 -0.632602 2 6 0 -1.784122 -1.408661 0.355643 3 6 0 -1.784091 1.408676 0.355676 4 6 0 -2.383476 0.724142 -0.632584 5 1 0 -2.882280 -1.232077 -1.471318 6 1 0 -2.882256 1.232160 -1.471286 7 6 0 0.546247 -0.675146 -1.376803 8 1 0 -0.018817 -1.378732 -1.988924 9 6 0 0.546256 0.675152 -1.376800 10 1 0 -0.018798 1.378748 -1.988918 11 1 0 -1.757812 2.510221 0.356906 12 1 0 -1.757865 -2.510205 0.356846 13 6 0 -1.143082 0.760924 1.525187 14 1 0 -0.081070 1.130489 1.601814 15 1 0 -1.668910 1.127230 2.450640 16 6 0 -1.143104 -0.760950 1.525173 17 1 0 -0.081103 -1.130547 1.601801 18 1 0 -1.668951 -1.127258 2.450613 19 8 0 2.040490 -0.000011 0.314899 20 6 0 1.487192 -1.137176 -0.309559 21 8 0 1.842264 -2.222901 0.111434 22 6 0 1.487209 1.137164 -0.309555 23 8 0 1.842297 2.222882 0.111442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343320 0.000000 3 C 2.425833 2.817337 0.000000 4 C 1.448232 2.425833 1.343320 0.000000 5 H 1.100130 2.138906 3.393745 2.186109 0.000000 6 H 2.186109 3.393745 2.138906 1.100130 2.464237 7 C 3.023176 2.995001 3.574112 3.330937 3.474751 8 H 2.803542 2.934995 4.047591 3.442869 2.913562 9 C 3.330935 3.574115 2.995005 3.023175 3.924451 10 H 3.442861 4.047590 2.935009 2.803543 3.909456 11 H 3.439675 3.918970 1.101858 2.135562 4.314119 12 H 2.135562 1.101858 3.918970 3.439675 2.498020 13 C 2.898264 2.546736 1.482643 2.489158 3.996987 14 H 3.705836 3.301607 2.128504 3.233996 4.782534 15 H 3.666660 3.291356 2.116920 3.190511 4.735013 16 C 2.489158 1.482643 2.546736 2.898264 3.496519 17 H 3.234000 2.128504 3.301613 3.705843 4.159442 18 H 3.190506 2.116920 3.291350 3.666652 4.106665 19 O 4.581883 4.075980 4.075964 4.581877 5.379797 20 C 3.906044 3.349283 4.198237 4.307078 4.522275 21 O 4.545000 3.724689 5.137943 5.205334 5.080172 22 C 4.307080 4.198252 3.349277 3.906038 5.104452 23 O 5.205337 5.137962 3.724685 4.544992 6.063291 6 7 8 9 10 6 H 0.000000 7 C 3.924459 0.000000 8 H 3.909475 1.090422 0.000000 9 C 3.474749 1.350299 2.216403 0.000000 10 H 2.913559 2.216403 2.757480 1.090422 0.000000 11 H 2.498020 4.296626 4.863227 3.417886 3.131659 12 H 4.314119 3.417882 3.131639 4.296628 4.863222 13 C 3.496519 3.652079 4.265100 3.358981 3.740944 14 H 4.159439 3.539210 4.381035 3.077826 3.599843 15 H 4.106669 4.775437 5.358393 4.445294 4.742975 16 C 3.996987 3.358978 3.740929 3.652092 4.265115 17 H 4.782543 3.077831 3.599831 3.539237 4.381063 18 H 4.735004 4.445292 4.742960 4.775450 5.358406 19 O 5.379790 2.355935 3.383669 2.355935 3.383669 20 C 5.104453 1.495948 2.268629 2.304105 3.379072 21 O 6.063295 2.507998 2.930486 3.506165 4.565841 22 C 4.522264 2.304105 3.379072 1.495948 2.268629 23 O 5.080154 3.506165 4.565841 2.507998 2.930486 11 12 13 14 15 11 H 0.000000 12 H 5.020426 0.000000 13 C 2.191532 3.527502 0.000000 14 H 2.502982 4.197171 1.127085 0.000000 15 H 2.510835 4.197954 1.125672 1.800487 0.000000 16 C 3.527502 2.191532 1.521874 2.170561 2.167529 17 H 4.197178 2.502979 2.170560 2.261036 2.887769 18 H 4.197947 2.510838 2.167529 2.887776 2.254488 19 O 4.553035 4.553058 3.489836 2.726756 4.426252 20 C 4.927243 3.586043 3.726583 3.354862 4.765208 21 O 5.951743 3.619904 4.451315 4.143147 5.387356 22 C 3.586030 4.927261 3.228973 2.472422 4.192834 23 O 3.619890 5.951766 3.612269 2.667184 4.359000 16 17 18 19 20 16 C 0.000000 17 H 1.127085 0.000000 18 H 1.125672 1.800487 0.000000 19 O 3.489852 2.726791 4.426276 0.000000 20 C 3.228970 2.472427 4.192838 1.410400 0.000000 21 O 3.612255 2.667166 4.358994 2.240966 1.217419 22 C 3.726608 3.354907 4.765237 1.410401 2.274340 23 O 4.451350 4.143203 5.387396 2.240966 3.404898 21 22 23 21 O 0.000000 22 C 3.404898 0.000000 23 O 4.445783 1.217419 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388567 0.7701277 0.6237490 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8584929802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000270 0.000000 0.000100 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.863988047170E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791710 -0.000013940 0.000525988 2 6 -0.002134248 -0.000026072 0.001251439 3 6 -0.002134260 0.000026094 0.001251448 4 6 -0.000791712 0.000013952 0.000525988 5 1 -0.000030761 0.000002214 0.000023906 6 1 -0.000030760 -0.000002214 0.000023906 7 6 0.002613452 -0.000000707 -0.001944847 8 1 0.000290613 0.000003869 -0.000217807 9 6 0.002613461 0.000000678 -0.001944856 10 1 0.000290615 -0.000003872 -0.000217810 11 1 -0.000267130 -0.000012630 0.000156718 12 1 -0.000267130 0.000012632 0.000156717 13 6 -0.001573257 0.000005111 0.000939871 14 1 -0.000131221 -0.000011995 -0.000004670 15 1 -0.000059334 0.000004604 0.000106194 16 6 -0.001573239 -0.000005098 0.000939865 17 1 -0.000131218 0.000012000 -0.000004672 18 1 -0.000059331 -0.000004608 0.000106194 19 8 0.000501572 -0.000000001 -0.000005486 20 6 0.001155264 0.000003158 -0.000674905 21 8 0.000677546 0.000035938 -0.000159146 22 6 0.001155265 -0.000003170 -0.000674910 23 8 0.000677522 -0.000035944 -0.000159126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613461 RMS 0.000828127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.003292354 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.36712 # 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 -2.388254 -0.724115 -0.629607 2 6 0 -1.795819 -1.408789 0.362580 3 6 0 -1.795788 1.408805 0.362613 4 6 0 -2.388239 0.724167 -0.629589 5 1 0 -2.884907 -1.231979 -1.469655 6 1 0 -2.884884 1.232061 -1.469624 7 6 0 0.560924 -0.675071 -1.387784 8 1 0 0.000227 -1.378716 -2.003834 9 6 0 0.560934 0.675077 -1.387781 10 1 0 0.000247 1.378732 -2.003828 11 1 0 -1.774950 2.510441 0.367040 12 1 0 -1.775004 -2.510426 0.366980 13 6 0 -1.151865 0.760921 1.530376 14 1 0 -0.089112 1.129893 1.601617 15 1 0 -1.673390 1.127652 2.457955 16 6 0 -1.151887 -0.760946 1.530361 17 1 0 -0.089145 -1.129950 1.601604 18 1 0 -1.673431 -1.127681 2.457928 19 8 0 2.042576 -0.000011 0.315026 20 6 0 1.493648 -1.137145 -0.313253 21 8 0 1.845139 -2.222814 0.110785 22 6 0 1.493665 1.137133 -0.313249 23 8 0 1.845172 2.222796 0.110792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343202 0.000000 3 C 2.425873 2.817594 0.000000 4 C 1.448281 2.425873 1.343202 0.000000 5 H 1.100123 2.138798 3.393689 2.186068 0.000000 6 H 2.186068 3.393688 2.138798 1.100123 2.464040 7 C 3.045470 3.025947 3.600072 3.351162 3.491504 8 H 2.832286 2.970959 4.073820 3.466328 2.937836 9 C 3.351159 3.600075 3.025950 3.045469 3.939211 10 H 3.466321 4.073820 2.970974 2.832287 3.927501 11 H 3.439738 3.919288 1.101843 2.135455 4.314065 12 H 2.135455 1.101843 3.919288 3.439738 2.497907 13 C 2.898191 2.546775 1.482586 2.489060 3.996907 14 H 3.701588 3.300449 2.127361 3.229377 4.777826 15 H 3.670573 3.292282 2.117661 3.194799 4.739383 16 C 2.489060 1.482586 2.546775 2.898191 3.496473 17 H 3.229381 2.127362 3.300455 3.701595 4.154435 18 H 3.194794 2.117661 3.292275 3.670566 4.111504 19 O 4.587908 4.089033 4.089017 4.587902 5.383578 20 C 3.916610 3.369145 4.214148 4.316665 4.529681 21 O 4.551471 3.739333 5.148633 5.210982 5.084573 22 C 4.316667 4.214162 3.369138 3.916604 5.110955 23 O 5.210985 5.148652 3.739329 4.551463 6.066871 6 7 8 9 10 6 H 0.000000 7 C 3.939219 0.000000 8 H 3.927519 1.090419 0.000000 9 C 3.491503 1.350148 2.216298 0.000000 10 H 2.937834 2.216298 2.757448 1.090419 0.000000 11 H 2.497907 4.322408 4.888542 3.450263 3.170663 12 H 4.314065 3.450259 3.170642 4.322409 4.888537 13 C 3.496473 3.675782 4.289055 3.384773 3.768242 14 H 4.154431 3.552036 4.393219 3.092882 3.615126 15 H 4.111508 4.799133 5.384276 4.470650 4.771961 16 C 3.996907 3.384770 3.768227 3.675795 4.289070 17 H 4.777834 3.092887 3.615115 3.552063 4.393247 18 H 4.739374 4.470649 4.771946 4.799146 5.384289 19 O 5.383571 2.355962 3.383655 2.355962 3.383655 20 C 5.110957 1.496029 2.268639 2.304065 3.379042 21 O 6.066875 2.508072 2.930497 3.506088 4.565780 22 C 4.529669 2.304065 3.379042 1.496029 2.268639 23 O 5.084555 3.506088 4.565780 2.508072 2.930497 11 12 13 14 15 11 H 0.000000 12 H 5.020867 0.000000 13 C 2.191440 3.527535 0.000000 14 H 2.504425 4.197437 1.127235 0.000000 15 H 2.508854 4.197393 1.125559 1.800904 0.000000 16 C 3.527535 2.191440 1.521867 2.170217 2.167764 17 H 4.197444 2.504422 2.170216 2.259843 2.887894 18 H 4.197386 2.508858 2.167764 2.887901 2.255332 19 O 4.569309 4.569332 3.501506 2.734244 4.435332 20 C 4.944838 3.610084 3.741706 3.363230 4.779020 21 O 5.964430 3.640576 4.460935 4.147837 5.395820 22 C 3.610071 4.944855 3.246431 2.484340 4.208313 23 O 3.640561 5.964452 3.624158 2.675528 4.369072 16 17 18 19 20 16 C 0.000000 17 H 1.127235 0.000000 18 H 1.125559 1.800904 0.000000 19 O 3.501522 2.734279 4.435355 0.000000 20 C 3.246428 2.484344 4.208316 1.410365 0.000000 21 O 3.624144 2.675510 4.369066 2.240881 1.217387 22 C 3.741730 3.363275 4.779048 1.410365 2.274278 23 O 4.460970 4.147892 5.395860 2.240881 3.404788 21 22 23 21 O 0.000000 22 C 3.404788 0.000000 23 O 4.445609 1.217387 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362498 0.7643829 0.6207599 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2774476939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000262 0.000000 0.000090 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869368336145E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842995 -0.000009681 0.000541065 2 6 -0.001936925 -0.000017491 0.001127685 3 6 -0.001936934 0.000017510 0.001127693 4 6 -0.000842999 0.000009693 0.000541067 5 1 -0.000041917 0.000001827 0.000029085 6 1 -0.000041918 -0.000001827 0.000029085 7 6 0.002489396 -0.000002785 -0.001826971 8 1 0.000283439 0.000004618 -0.000207183 9 6 0.002489406 0.000002757 -0.001826981 10 1 0.000283441 -0.000004621 -0.000207185 11 1 -0.000234899 -0.000010554 0.000136572 12 1 -0.000234897 0.000010556 0.000136571 13 6 -0.001463114 0.000004155 0.000863085 14 1 -0.000122630 -0.000010134 0.000002265 15 1 -0.000061710 0.000004022 0.000095309 16 6 -0.001463101 -0.000004142 0.000863080 17 1 -0.000122628 0.000010138 0.000002264 18 1 -0.000061708 -0.000004024 0.000095309 19 8 0.000429971 -0.000000002 0.000027168 20 6 0.001078233 0.000003885 -0.000620852 21 8 0.000638139 0.000032936 -0.000153647 22 6 0.001078230 -0.000003896 -0.000620848 23 8 0.000638120 -0.000032942 -0.000153634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489406 RMS 0.000775502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 68 Maximum DWI gradient std dev = 0.003122878 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.63243 # 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 -2.393618 -0.724131 -0.626306 2 6 0 -1.807158 -1.408878 0.369237 3 6 0 -1.807128 1.408894 0.369270 4 6 0 -2.393604 0.724184 -0.626289 5 1 0 -2.888466 -1.231888 -1.467475 6 1 0 -2.888443 1.231971 -1.467444 7 6 0 0.575853 -0.675003 -1.398807 8 1 0 0.019973 -1.378733 -2.019101 9 6 0 0.575863 0.675009 -1.398805 10 1 0 0.019992 1.378749 -2.019095 11 1 0 -1.791039 2.510580 0.376458 12 1 0 -1.791092 -2.510564 0.376398 13 6 0 -1.160556 0.760918 1.535449 14 1 0 -0.097160 1.129355 1.601827 15 1 0 -1.678214 1.128030 2.464920 16 6 0 -1.160578 -0.760943 1.535434 17 1 0 -0.097193 -1.129412 1.601815 18 1 0 -1.678255 -1.128059 2.464893 19 8 0 2.044472 -0.000011 0.315321 20 6 0 1.500085 -1.137114 -0.316874 21 8 0 1.848018 -2.222734 0.110126 22 6 0 1.500102 1.137102 -0.316869 23 8 0 1.848051 2.222715 0.110134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343101 0.000000 3 C 2.425890 2.817773 0.000000 4 C 1.448315 2.425890 1.343101 0.000000 5 H 1.100116 2.138706 3.393620 2.186024 0.000000 6 H 2.186024 3.393620 2.138706 1.100116 2.463859 7 C 3.068702 3.056681 3.625924 3.372267 3.509465 8 H 2.862481 3.007237 4.100424 3.491065 2.963928 9 C 3.372264 3.625927 3.056684 3.068702 3.955066 10 H 3.491057 4.100424 3.007252 2.862483 3.947004 11 H 3.439767 3.919498 1.101826 2.135368 4.313989 12 H 2.135368 1.101826 3.919498 3.439767 2.497822 13 C 2.898103 2.546794 1.482532 2.488948 3.996811 14 H 3.697798 3.299394 2.126342 3.225262 4.773623 15 H 3.673960 3.293086 2.118313 3.198506 4.743169 16 C 2.488948 1.482532 2.546794 2.898102 3.496405 17 H 3.225267 2.126342 3.299400 3.697805 4.149970 18 H 3.198502 2.118313 3.293080 3.673953 4.115691 19 O 4.594307 4.101570 4.101554 4.594301 5.387927 20 C 3.927751 3.388579 4.229729 4.326775 4.537869 21 O 4.558467 3.753640 5.159067 5.217086 5.089684 22 C 4.326777 4.229743 3.388573 3.927745 5.118158 23 O 5.217088 5.159085 3.753636 4.558459 6.071057 6 7 8 9 10 6 H 0.000000 7 C 3.955074 0.000000 8 H 3.947022 1.090414 0.000000 9 C 3.509463 1.350012 2.216222 0.000000 10 H 2.963926 2.216222 2.757483 1.090414 0.000000 11 H 2.497821 4.347607 4.913779 3.481824 3.209291 12 H 4.313989 3.481820 3.209270 4.347608 4.913774 13 C 3.496405 3.699574 4.313534 3.410627 3.796076 14 H 4.149966 3.565454 4.406285 3.108566 3.631391 15 H 4.115695 4.822877 5.410558 4.496049 4.801370 16 C 3.996811 3.410623 3.796061 3.699587 4.313549 17 H 4.773631 3.108571 3.631380 3.565481 4.406313 18 H 4.743160 4.496048 4.801356 4.822889 5.410571 19 O 5.387920 2.355991 3.383637 2.355991 3.383637 20 C 5.118160 1.496106 2.268632 2.304029 3.379024 21 O 6.071061 2.508137 2.930477 3.506018 4.565736 22 C 4.537857 2.304029 3.379024 1.496106 2.268632 23 O 5.089666 3.506018 4.565736 2.508137 2.930477 11 12 13 14 15 11 H 0.000000 12 H 5.021144 0.000000 13 C 2.191365 3.527544 0.000000 14 H 2.505701 4.197629 1.127370 0.000000 15 H 2.507159 4.196907 1.125459 1.801295 0.000000 16 C 3.527544 2.191366 1.521861 2.169906 2.167974 17 H 4.197636 2.505698 2.169906 2.258766 2.888013 18 H 4.196900 2.507162 2.167975 2.888020 2.256089 19 O 4.584533 4.584557 3.512824 2.741743 4.444283 20 C 4.961640 3.633021 3.756679 3.371867 4.792790 21 O 5.976447 3.660174 4.470486 4.152757 5.404349 22 C 3.633008 4.961658 3.263694 2.496538 4.223757 23 O 3.660160 5.976470 3.635944 2.684108 4.379258 16 17 18 19 20 16 C 0.000000 17 H 1.127370 0.000000 18 H 1.125459 1.801295 0.000000 19 O 3.512839 2.741778 4.444306 0.000000 20 C 3.263691 2.496542 4.223761 1.410329 0.000000 21 O 3.635930 2.684089 4.379252 2.240802 1.217356 22 C 3.756703 3.371911 4.792819 1.410330 2.274216 23 O 4.470520 4.152811 5.404389 2.240802 3.404683 21 22 23 21 O 0.000000 22 C 3.404683 0.000000 23 O 4.445449 1.217356 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337275 0.7586657 0.6177430 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6988552639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000253 0.000000 0.000081 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874411606013E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888143 -0.000006094 0.000552306 2 6 -0.001760220 -0.000011635 0.001017758 3 6 -0.001760231 0.000011654 0.001017766 4 6 -0.000888148 0.000006105 0.000552308 5 1 -0.000052198 0.000001482 0.000033636 6 1 -0.000052198 -0.000001481 0.000033635 7 6 0.002377732 -0.000004565 -0.001720876 8 1 0.000276251 0.000005497 -0.000196699 9 6 0.002377737 0.000004539 -0.001720880 10 1 0.000276253 -0.000005500 -0.000196701 11 1 -0.000206540 -0.000008495 0.000119082 12 1 -0.000206540 0.000008497 0.000119082 13 6 -0.001353686 0.000003366 0.000788632 14 1 -0.000113936 -0.000008497 0.000007122 15 1 -0.000062092 0.000003435 0.000085513 16 6 -0.001353676 -0.000003354 0.000788629 17 1 -0.000113934 0.000008501 0.000007122 18 1 -0.000062091 -0.000003437 0.000085512 19 8 0.000357691 -0.000000001 0.000060390 20 6 0.001007218 0.000004560 -0.000571941 21 8 0.000596775 0.000030246 -0.000144734 22 6 0.001007219 -0.000004569 -0.000571942 23 8 0.000596759 -0.000030253 -0.000144720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377737 RMS 0.000727976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 68 Maximum DWI gradient std dev = 0.003067832 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 6.89775 # 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 -2.399586 -0.724142 -0.622710 2 6 0 -1.818141 -1.408938 0.375620 3 6 0 -1.818110 1.408955 0.375653 4 6 0 -2.399571 0.724194 -0.622692 5 1 0 -2.892984 -1.231804 -1.464778 6 1 0 -2.892961 1.231887 -1.464746 7 6 0 0.591036 -0.674942 -1.409873 8 1 0 0.040376 -1.378779 -2.034675 9 6 0 0.591045 0.674948 -1.409870 10 1 0 0.040395 1.378795 -2.034670 11 1 0 -1.806108 2.510657 0.385194 12 1 0 -1.806161 -2.510641 0.385135 13 6 0 -1.169091 0.760916 1.540371 14 1 0 -0.105139 1.128875 1.602354 15 1 0 -1.683263 1.128363 2.471537 16 6 0 -1.169113 -0.760941 1.540356 17 1 0 -0.105172 -1.128932 1.602341 18 1 0 -1.683304 -1.128393 2.471510 19 8 0 2.046143 -0.000011 0.315804 20 6 0 1.506492 -1.137083 -0.320417 21 8 0 1.850875 -2.222660 0.109476 22 6 0 1.506509 1.137071 -0.320413 23 8 0 1.850907 2.222642 0.109484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343014 0.000000 3 C 2.425890 2.817893 0.000000 4 C 1.448336 2.425890 1.343014 0.000000 5 H 1.100109 2.138627 3.393545 2.185977 0.000000 6 H 2.185977 3.393545 2.138627 1.100109 2.463692 7 C 3.092873 3.087210 3.651673 3.394255 3.528669 8 H 2.894065 3.043767 4.127361 3.517035 2.991820 9 C 3.394252 3.651676 3.087214 3.092873 3.972050 10 H 3.517027 4.127361 3.043782 2.894066 3.967962 11 H 3.439769 3.919626 1.101809 2.135295 4.313898 12 H 2.135295 1.101809 3.919626 3.439769 2.497755 13 C 2.898005 2.546798 1.482481 2.488829 3.996706 14 H 3.694464 3.298447 2.125444 3.221648 4.769925 15 H 3.676854 3.293776 2.118879 3.201672 4.746408 16 C 2.488829 1.482481 2.546798 2.898005 3.496322 17 H 3.221652 2.125445 3.298453 3.694471 4.146046 18 H 3.201668 2.118878 3.293770 3.676847 4.119269 19 O 4.601052 4.113556 4.113541 4.601046 5.392843 20 C 3.939461 3.407574 4.244974 4.337402 4.546859 21 O 4.565969 3.767579 5.169229 5.223630 5.095514 22 C 4.337404 4.244988 3.407568 3.939455 5.126078 23 O 5.223633 5.169248 3.767575 4.565961 6.075854 6 7 8 9 10 6 H 0.000000 7 C 3.972058 0.000000 8 H 3.967980 1.090408 0.000000 9 C 3.528667 1.349890 2.216171 0.000000 10 H 2.991818 2.216171 2.757574 1.090408 0.000000 11 H 2.497755 4.372255 4.938926 3.512610 3.247527 12 H 4.313898 3.512606 3.247505 4.372256 4.938921 13 C 3.496322 3.723395 4.338439 3.436479 3.824336 14 H 4.146042 3.579375 4.420122 3.124775 3.648504 15 H 4.119273 4.846616 5.437154 4.521436 4.831109 16 C 3.996706 3.436476 3.824321 3.723408 4.338454 17 H 4.769933 3.124779 3.648492 3.579402 4.420150 18 H 4.746399 4.521435 4.831094 4.846629 5.437167 19 O 5.392836 2.356020 3.383616 2.356020 3.383616 20 C 5.126080 1.496178 2.268611 2.303998 3.379015 21 O 6.075858 2.508196 2.930431 3.505955 4.565707 22 C 4.546847 2.303998 3.379015 1.496178 2.268611 23 O 5.095496 3.505955 4.565707 2.508196 2.930431 11 12 13 14 15 11 H 0.000000 12 H 5.021299 0.000000 13 C 2.191305 3.527537 0.000000 14 H 2.506810 4.197759 1.127488 0.000000 15 H 2.505724 4.196491 1.125372 1.801654 0.000000 16 C 3.527537 2.191305 1.521857 2.169629 2.168161 17 H 4.197766 2.506807 2.169628 2.257806 2.888123 18 H 4.196484 2.505727 2.168161 2.888130 2.256756 19 O 4.598707 4.598730 3.523677 2.749110 4.452963 20 C 4.977672 3.654879 3.771429 3.380676 4.806433 21 O 5.987808 3.678700 4.479886 4.157819 5.412839 22 C 3.654867 4.977689 3.280677 2.508885 4.239069 23 O 3.678686 5.987830 3.647529 2.692787 4.389430 16 17 18 19 20 16 C 0.000000 17 H 1.127488 0.000000 18 H 1.125372 1.801654 0.000000 19 O 3.523693 2.749144 4.452986 0.000000 20 C 3.280674 2.508890 4.239072 1.410296 0.000000 21 O 3.647515 2.692769 4.389424 2.240730 1.217327 22 C 3.771453 3.380720 4.806461 1.410296 2.274155 23 O 4.479920 4.157874 5.412878 2.240730 3.404584 21 22 23 21 O 0.000000 22 C 3.404584 0.000000 23 O 4.445303 1.217327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312902 0.7529912 0.6147073 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1242089311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000242 0.000000 0.000071 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.879152150599E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.27D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000926368 -0.000003204 0.000560041 2 6 -0.001603169 -0.000007739 0.000920645 3 6 -0.001603178 0.000007755 0.000920651 4 6 -0.000926374 0.000003214 0.000560042 5 1 -0.000061430 0.000001183 0.000037585 6 1 -0.000061431 -0.000001182 0.000037585 7 6 0.002277069 -0.000006098 -0.001625059 8 1 0.000269134 0.000006453 -0.000186482 9 6 0.002277076 0.000006073 -0.001625067 10 1 0.000269135 -0.000006456 -0.000186483 11 1 -0.000181847 -0.000006604 0.000104031 12 1 -0.000181845 0.000006605 0.000104030 13 6 -0.001246693 0.000002739 0.000717328 14 1 -0.000105325 -0.000007084 0.000010148 15 1 -0.000060814 0.000002865 0.000076740 16 6 -0.001246684 -0.000002727 0.000717325 17 1 -0.000105324 0.000007087 0.000010147 18 1 -0.000060813 -0.000002866 0.000076740 19 8 0.000286518 -0.000000001 0.000092359 20 6 0.000941842 0.000005181 -0.000527810 21 8 0.000554346 0.000027948 -0.000133349 22 6 0.000941843 -0.000005190 -0.000527809 23 8 0.000554331 -0.000027953 -0.000133339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277076 RMS 0.000685215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.003143556 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.16307 # 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 -2.406145 -0.724147 -0.618832 2 6 0 -1.828774 -1.408976 0.381736 3 6 0 -1.828744 1.408993 0.381769 4 6 0 -2.406130 0.724199 -0.618814 5 1 0 -2.898464 -1.231728 -1.461571 6 1 0 -2.898441 1.231811 -1.461540 7 6 0 0.606469 -0.674887 -1.420976 8 1 0 0.061391 -1.378847 -2.050506 9 6 0 0.606478 0.674893 -1.420973 10 1 0 0.061410 1.378862 -2.050500 11 1 0 -1.820209 2.510692 0.393292 12 1 0 -1.820262 -2.510676 0.393232 13 6 0 -1.177410 0.760913 1.545111 14 1 0 -0.112979 1.128451 1.603099 15 1 0 -1.688415 1.128652 2.477815 16 6 0 -1.177432 -0.760939 1.545096 17 1 0 -0.113012 -1.128508 1.603086 18 1 0 -1.688456 -1.128681 2.477788 19 8 0 2.047558 -0.000011 0.316487 20 6 0 1.512857 -1.137053 -0.323882 21 8 0 1.853683 -2.222594 0.108852 22 6 0 1.512874 1.137041 -0.323877 23 8 0 1.853715 2.222576 0.108860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342939 0.000000 3 C 2.425877 2.817969 0.000000 4 C 1.448346 2.425877 1.342939 0.000000 5 H 1.100103 2.138558 3.393466 2.185928 0.000000 6 H 2.185928 3.393466 2.138558 1.100103 2.463539 7 C 3.117964 3.117541 3.677323 3.417113 3.549123 8 H 2.926953 3.080492 4.154590 3.544179 3.021462 9 C 3.417110 3.677326 3.117545 3.117964 3.990172 10 H 3.544171 4.154590 3.080507 2.926955 3.990348 11 H 3.439753 3.919695 1.101793 2.135233 4.313799 12 H 2.135233 1.101793 3.919695 3.439752 2.497704 13 C 2.897903 2.546790 1.482433 2.488709 3.996596 14 H 3.691572 3.297608 2.124664 3.218518 4.766715 15 H 3.679296 3.294359 2.119361 3.204342 4.749144 16 C 2.488709 1.482433 2.546790 2.897903 3.496232 17 H 3.218522 2.124665 3.297614 3.691579 4.142647 18 H 3.204337 2.119360 3.294353 3.679288 4.122291 19 O 4.608108 4.124972 4.124956 4.608102 5.398310 20 C 3.951717 3.426126 4.259882 4.348530 4.556650 21 O 4.573948 3.781128 5.179109 5.230592 5.102053 22 C 4.348532 4.259895 3.426121 3.951711 5.134717 23 O 5.230594 5.179127 3.781124 4.573940 6.081256 6 7 8 9 10 6 H 0.000000 7 C 3.990180 0.000000 8 H 3.990366 1.090402 0.000000 9 C 3.549121 1.349780 2.216140 0.000000 10 H 3.021460 2.216140 2.757709 1.090402 0.000000 11 H 2.497703 4.396390 4.963978 3.542673 3.285369 12 H 4.313799 3.542668 3.285348 4.396391 4.963973 13 C 3.496232 3.747188 4.363675 3.462270 3.852916 14 H 4.142643 3.593698 4.434611 3.141392 3.666320 15 H 4.122295 4.870299 5.463978 4.546755 4.861083 16 C 3.996596 3.462267 3.852901 3.747201 4.363690 17 H 4.766723 3.141397 3.666309 3.593725 4.434639 18 H 4.749135 4.546753 4.861069 4.870312 5.463991 19 O 5.398302 2.356051 3.383593 2.356051 3.383593 20 C 5.134719 1.496247 2.268579 2.303971 3.379015 21 O 6.081260 2.508249 2.930366 3.505897 4.565690 22 C 4.556639 2.303971 3.379015 1.496247 2.268579 23 O 5.102035 3.505897 4.565690 2.508249 2.930366 11 12 13 14 15 11 H 0.000000 12 H 5.021368 0.000000 13 C 2.191256 3.527518 0.000000 14 H 2.507759 4.197838 1.127591 0.000000 15 H 2.504523 4.196138 1.125297 1.801979 0.000000 16 C 3.527518 2.191256 1.521852 2.169382 2.168322 17 H 4.197845 2.507755 2.169382 2.256959 2.888220 18 H 4.196131 2.504527 2.168322 2.888227 2.257333 19 O 4.611848 4.611871 3.533970 2.756214 4.461245 20 C 4.992967 3.675701 3.785889 3.389559 4.819862 21 O 5.998532 3.696178 4.489063 4.162936 5.421189 22 C 3.675689 4.992984 3.297305 2.521252 4.254151 23 O 3.696164 5.998554 3.658824 2.701434 4.399466 16 17 18 19 20 16 C 0.000000 17 H 1.127591 0.000000 18 H 1.125297 1.801979 0.000000 19 O 3.533985 2.756248 4.461268 0.000000 20 C 3.297302 2.521256 4.254155 1.410263 0.000000 21 O 3.658810 2.701416 4.399460 2.240664 1.217300 22 C 3.785913 3.389603 4.819890 1.410263 2.274095 23 O 4.489096 4.162991 5.421229 2.240664 3.404491 21 22 23 21 O 0.000000 22 C 3.404491 0.000000 23 O 4.445170 1.217300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289382 0.7473740 0.6116624 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5549847936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000229 0.000000 0.000060 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.883621408654E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.17D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957171 -0.000000997 0.000564610 2 6 -0.001464458 -0.000005182 0.000835206 3 6 -0.001464469 0.000005197 0.000835213 4 6 -0.000957175 0.000001008 0.000564612 5 1 -0.000069492 0.000000933 0.000040970 6 1 -0.000069492 -0.000000933 0.000040970 7 6 0.002185993 -0.000007415 -0.001538098 8 1 0.000262124 0.000007435 -0.000176602 9 6 0.002185999 0.000007392 -0.001538102 10 1 0.000262125 -0.000007438 -0.000176603 11 1 -0.000160548 -0.000004975 0.000091177 12 1 -0.000160546 0.000004977 0.000091176 13 6 -0.001143524 0.000002261 0.000649790 14 1 -0.000096945 -0.000005886 0.000011606 15 1 -0.000058206 0.000002330 0.000068920 16 6 -0.001143516 -0.000002249 0.000649788 17 1 -0.000096943 0.000005888 0.000011605 18 1 -0.000058205 -0.000002331 0.000068920 19 8 0.000217876 -0.000000001 0.000121710 20 6 0.000881710 0.000005750 -0.000488079 21 8 0.000511581 0.000026067 -0.000120359 22 6 0.000881710 -0.000005759 -0.000488080 23 8 0.000511571 -0.000026072 -0.000120350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185999 RMS 0.000646808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003339356 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.42838 # 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 -2.413270 -0.724147 -0.614691 2 6 0 -1.839072 -1.408998 0.387598 3 6 0 -1.839041 1.409015 0.387631 4 6 0 -2.413256 0.724200 -0.614673 5 1 0 -2.904888 -1.231658 -1.457873 6 1 0 -2.904866 1.231741 -1.457842 7 6 0 0.622144 -0.674838 -1.432108 8 1 0 0.082968 -1.378931 -2.066540 9 6 0 0.622153 0.674843 -1.432105 10 1 0 0.082987 1.378946 -2.066535 11 1 0 -1.833409 2.510698 0.400803 12 1 0 -1.833462 -2.510682 0.400743 13 6 0 -1.185466 0.760911 1.549645 14 1 0 -0.120622 1.128081 1.603966 15 1 0 -1.693557 1.128897 2.483766 16 6 0 -1.185488 -0.760936 1.549630 17 1 0 -0.120655 -1.128137 1.603953 18 1 0 -1.693597 -1.128926 2.483739 19 8 0 2.048693 -0.000011 0.317374 20 6 0 1.519169 -1.137025 -0.327265 21 8 0 1.856417 -2.222535 0.108267 22 6 0 1.519186 1.137013 -0.327261 23 8 0 1.856449 2.222516 0.108275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342873 0.000000 3 C 2.425854 2.818013 0.000000 4 C 1.448347 2.425854 1.342873 0.000000 5 H 1.100096 2.138499 3.393386 2.185879 0.000000 6 H 2.185879 3.393386 2.138499 1.100096 2.463399 7 C 3.143937 3.147682 3.702880 3.440807 3.570808 8 H 2.961049 3.117360 4.182071 3.572423 3.052777 9 C 3.440805 3.702883 3.147686 3.143937 4.009418 10 H 3.572416 4.182070 3.117375 2.961051 4.014116 11 H 3.439723 3.919722 1.101776 2.135179 4.313696 12 H 2.135179 1.101776 3.919722 3.439722 2.497661 13 C 2.897801 2.546775 1.482388 2.488592 3.996487 14 H 3.689095 3.296876 2.123995 3.215843 4.763965 15 H 3.681331 3.294846 2.119767 3.206567 4.751427 16 C 2.488592 1.482388 2.546775 2.897801 3.496139 17 H 3.215847 2.123996 3.296882 3.689102 4.139740 18 H 3.206562 2.119766 3.294839 3.681323 4.124813 19 O 4.615435 4.135806 4.135791 4.615429 5.404297 20 C 3.964488 3.444239 4.274455 4.360129 4.567222 21 O 4.582364 3.794272 5.188700 5.237938 5.109272 22 C 4.360131 4.274469 3.444233 3.964482 5.144056 23 O 5.237940 5.188718 3.794268 4.582356 6.087239 6 7 8 9 10 6 H 0.000000 7 C 4.009426 0.000000 8 H 4.014134 1.090395 0.000000 9 C 3.570807 1.349680 2.216126 0.000000 10 H 3.052776 2.216126 2.757876 1.090395 0.000000 11 H 2.497661 4.420061 4.988937 3.572073 3.322830 12 H 4.313696 3.572067 3.322808 4.420062 4.988932 13 C 3.496139 3.770899 4.389151 3.487940 3.881713 14 H 4.139737 3.608318 4.449626 3.158301 3.684693 15 H 4.124817 4.893873 5.490949 4.571950 4.891203 16 C 3.996487 3.487937 3.881699 3.770911 4.389166 17 H 4.763973 3.158306 3.684682 3.608345 4.449654 18 H 4.751419 4.571948 4.891189 4.893886 5.490963 19 O 5.404290 2.356081 3.383569 2.356081 3.383569 20 C 5.144058 1.496312 2.268539 2.303947 3.379021 21 O 6.087243 2.508296 2.930286 3.505845 4.565685 22 C 4.567211 2.303947 3.379021 1.496312 2.268539 23 O 5.109254 3.505845 4.565685 2.508296 2.930286 11 12 13 14 15 11 H 0.000000 12 H 5.021380 0.000000 13 C 2.191214 3.527491 0.000000 14 H 2.508559 4.197875 1.127677 0.000000 15 H 2.503530 4.195842 1.125234 1.802268 0.000000 16 C 3.527491 2.191214 1.521848 2.169165 2.168459 17 H 4.197882 2.508555 2.169165 2.256218 2.888303 18 H 4.195835 2.503533 2.168459 2.888310 2.257824 19 O 4.623995 4.624018 3.543625 2.762940 4.469018 20 C 5.007568 3.695547 3.800001 3.398422 4.833002 21 O 6.008650 3.712651 4.497952 4.168024 5.429309 22 C 3.695535 5.007585 3.313513 2.533513 4.268917 23 O 3.712637 6.008672 3.669753 2.709925 4.409252 16 17 18 19 20 16 C 0.000000 17 H 1.127677 0.000000 18 H 1.125234 1.802268 0.000000 19 O 3.543641 2.762974 4.469041 0.000000 20 C 3.313510 2.533517 4.268920 1.410232 0.000000 21 O 3.669738 2.709907 4.409246 2.240604 1.217274 22 C 3.800025 3.398466 4.833030 1.410232 2.274037 23 O 4.497986 4.168078 5.429349 2.240604 3.404404 21 22 23 21 O 0.000000 22 C 3.404404 0.000000 23 O 4.445051 1.217274 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266714 0.7418273 0.6086172 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9925690084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000214 0.000000 0.000050 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.887847492307E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.00D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.08D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980337 0.000000565 0.000566324 2 6 -0.001342473 -0.000003493 0.000760229 3 6 -0.001342481 0.000003506 0.000760234 4 6 -0.000980344 -0.000000555 0.000566329 5 1 -0.000076311 0.000000738 0.000043825 6 1 -0.000076312 -0.000000737 0.000043826 7 6 0.002103035 -0.000008537 -0.001458596 8 1 0.000255224 0.000008397 -0.000167093 9 6 0.002103037 0.000008515 -0.001458598 10 1 0.000255224 -0.000008400 -0.000167093 11 1 -0.000142317 -0.000003647 0.000080264 12 1 -0.000142315 0.000003648 0.000080263 13 6 -0.001045214 0.000001909 0.000586421 14 1 -0.000088906 -0.000004887 0.000011778 15 1 -0.000054584 0.000001843 0.000061976 16 6 -0.001045208 -0.000001898 0.000586421 17 1 -0.000088904 0.000004889 0.000011778 18 1 -0.000054583 -0.000001843 0.000061976 19 8 0.000152865 -0.000000001 0.000147505 20 6 0.000826373 0.000006258 -0.000452375 21 8 0.000469083 0.000024604 -0.000106512 22 6 0.000826374 -0.000006266 -0.000452372 23 8 0.000469075 -0.000024608 -0.000106507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103037 RMS 0.000612273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003626432 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.69370 # 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 -2.420928 -0.724145 -0.610308 2 6 0 -1.849052 -1.409009 0.393222 3 6 0 -1.849021 1.409025 0.393256 4 6 0 -2.420913 0.724197 -0.610290 5 1 0 -2.912219 -1.231594 -1.453709 6 1 0 -2.912196 1.231677 -1.453678 7 6 0 0.638050 -0.674793 -1.443258 8 1 0 0.105055 -1.379025 -2.082729 9 6 0 0.638060 0.674798 -1.443256 10 1 0 0.105075 1.379040 -2.082723 11 1 0 -1.845786 2.510685 0.407784 12 1 0 -1.845839 -2.510669 0.407724 13 6 0 -1.193219 0.760909 1.553953 14 1 0 -0.128020 1.127759 1.604861 15 1 0 -1.698582 1.129103 2.489407 16 6 0 -1.193240 -0.760934 1.553938 17 1 0 -0.128052 -1.127815 1.604849 18 1 0 -1.698623 -1.129132 2.489380 19 8 0 2.049534 -0.000011 0.318459 20 6 0 1.525418 -1.136997 -0.330569 21 8 0 1.859056 -2.222481 0.107733 22 6 0 1.525434 1.136985 -0.330564 23 8 0 1.859088 2.222463 0.107741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.425826 2.818034 0.000000 4 C 1.448342 2.425826 1.342816 0.000000 5 H 1.100090 2.138447 3.393308 2.185831 0.000000 6 H 2.185831 3.393308 2.138447 1.100090 2.463271 7 C 3.170739 3.177642 3.728352 3.465295 3.593681 8 H 2.996244 3.154325 4.209767 3.601685 3.085667 9 C 3.465292 3.728354 3.177646 3.170739 4.029754 10 H 3.601678 4.209766 3.154340 2.996247 4.039199 11 H 3.439683 3.919722 1.101760 2.135131 4.313593 12 H 2.135131 1.101760 3.919722 3.439683 2.497625 13 C 2.897702 2.546754 1.482346 2.488479 3.996381 14 H 3.686997 3.296242 2.123428 3.213583 4.761635 15 H 3.683007 3.295245 2.120104 3.208401 4.753312 16 C 2.488479 1.482346 2.546754 2.897702 3.496048 17 H 3.213588 2.123428 3.296248 3.687004 4.137285 18 H 3.208396 2.120103 3.295239 3.683000 4.126896 19 O 4.622987 4.146063 4.146047 4.622981 5.410764 20 C 3.977731 3.461923 4.288705 4.372164 4.578538 21 O 4.591171 3.807007 5.197999 5.245627 5.117130 22 C 4.372166 4.288719 3.461917 3.977725 5.154065 23 O 5.245629 5.198017 3.807003 4.591163 6.093767 6 7 8 9 10 6 H 0.000000 7 C 4.029762 0.000000 8 H 4.039217 1.090389 0.000000 9 C 3.593680 1.349590 2.216124 0.000000 10 H 3.085666 2.216124 2.758065 1.090389 0.000000 11 H 2.497625 4.443318 5.013809 3.600878 3.359926 12 H 4.313593 3.600873 3.359905 4.443318 5.013804 13 C 3.496048 3.794478 4.414780 3.513439 3.910635 14 H 4.137282 3.623133 4.465043 3.175385 3.703479 15 H 4.126900 4.917291 5.517992 4.596969 4.921384 16 C 3.996381 3.513436 3.910620 3.794490 4.414795 17 H 4.761643 3.175390 3.703468 3.623159 4.465071 18 H 4.753303 4.596968 4.921370 4.917304 5.518005 19 O 5.410757 2.356113 3.383546 2.356113 3.383546 20 C 5.154067 1.496373 2.268496 2.303927 3.379033 21 O 6.093772 2.508340 2.930198 3.505798 4.565688 22 C 4.578527 2.303927 3.379033 1.496373 2.268496 23 O 5.117112 3.505798 4.565688 2.508340 2.930198 11 12 13 14 15 11 H 0.000000 12 H 5.021354 0.000000 13 C 2.191179 3.527460 0.000000 14 H 2.509223 4.197880 1.127750 0.000000 15 H 2.502717 4.195596 1.125181 1.802523 0.000000 16 C 3.527460 2.191179 1.521843 2.168974 2.168574 17 H 4.197887 2.509220 2.168974 2.255574 2.888371 18 H 4.195589 2.502720 2.168574 2.888378 2.258235 19 O 4.635201 4.635224 3.552589 2.769194 4.476191 20 C 5.021530 3.714488 3.813719 3.407178 4.845787 21 O 6.018201 3.728175 4.506500 4.173005 5.437120 22 C 3.714477 5.021547 3.329251 2.545559 4.283291 23 O 3.728162 6.018223 3.680250 2.718150 4.418686 16 17 18 19 20 16 C 0.000000 17 H 1.127750 0.000000 18 H 1.125181 1.802523 0.000000 19 O 3.552604 2.769228 4.476214 0.000000 20 C 3.329248 2.545563 4.283295 1.410203 0.000000 21 O 3.680236 2.718133 4.418680 2.240549 1.217250 22 C 3.813744 3.407222 4.845815 1.410203 2.273983 23 O 4.506534 4.173059 5.437159 2.240549 3.404324 21 22 23 21 O 0.000000 22 C 3.404324 0.000000 23 O 4.444944 1.217250 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244890 0.7363622 0.6055799 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4381925651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000199 0.000000 0.000040 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.891854837497E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.99D-08 Max=7.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.58D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995905 0.000001561 0.000565442 2 6 -0.001235359 -0.000002332 0.000694458 3 6 -0.001235368 0.000002344 0.000694462 4 6 -0.000995913 -0.000001550 0.000565446 5 1 -0.000081878 0.000000592 0.000046192 6 1 -0.000081878 -0.000000591 0.000046192 7 6 0.002026702 -0.000009494 -0.001385221 8 1 0.000248398 0.000009302 -0.000157957 9 6 0.002026706 0.000009472 -0.001385223 10 1 0.000248399 -0.000009305 -0.000157957 11 1 -0.000126800 -0.000002614 0.000071031 12 1 -0.000126799 0.000002615 0.000071030 13 6 -0.000952449 0.000001666 0.000527434 14 1 -0.000081284 -0.000004067 0.000010943 15 1 -0.000050240 0.000001409 0.000055819 16 6 -0.000952445 -0.000001657 0.000527433 17 1 -0.000081283 0.000004069 0.000010943 18 1 -0.000050240 -0.000001409 0.000055820 19 8 0.000092258 0.000000000 0.000169144 20 6 0.000775379 0.000006721 -0.000420252 21 8 0.000427312 0.000023516 -0.000092464 22 6 0.000775379 -0.000006728 -0.000420255 23 8 0.000427308 -0.000023520 -0.000092458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026706 RMS 0.000581078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 69 Maximum DWI gradient std dev = 0.003972123 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.95902 # 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 -2.429075 -0.724139 -0.605704 2 6 0 -1.858736 -1.409011 0.398627 3 6 0 -1.858706 1.409028 0.398661 4 6 0 -2.429061 0.724192 -0.605687 5 1 0 -2.920401 -1.231536 -1.449109 6 1 0 -2.920379 1.231619 -1.449078 7 6 0 0.654175 -0.674752 -1.454415 8 1 0 0.127602 -1.379125 -2.099021 9 6 0 0.654185 0.674757 -1.454413 10 1 0 0.127621 1.379140 -2.099016 11 1 0 -1.857426 2.510661 0.414293 12 1 0 -1.857479 -2.510645 0.414233 13 6 0 -1.200640 0.760907 1.558024 14 1 0 -0.135133 1.127480 1.605702 15 1 0 -1.703401 1.129272 2.494759 16 6 0 -1.200662 -0.760932 1.558009 17 1 0 -0.135166 -1.127536 1.605690 18 1 0 -1.703442 -1.129302 2.494732 19 8 0 2.050072 -0.000011 0.319735 20 6 0 1.531596 -1.136972 -0.333793 21 8 0 1.861581 -2.222433 0.107259 22 6 0 1.531612 1.136960 -0.333789 23 8 0 1.861613 2.222414 0.107267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342765 0.000000 3 C 2.425793 2.818039 0.000000 4 C 1.448331 2.425793 1.342765 0.000000 5 H 1.100084 2.138401 3.393232 2.185783 0.000000 6 H 2.185783 3.393232 2.138401 1.100084 2.463155 7 C 3.198310 3.207433 3.753745 3.490520 3.617684 8 H 3.032425 3.191344 4.237644 3.631875 3.120014 9 C 3.490517 3.753748 3.207437 3.198310 4.051129 10 H 3.631867 4.237644 3.191360 3.032427 4.065519 11 H 3.439638 3.919704 1.101745 2.135088 4.313493 12 H 2.135088 1.101745 3.919704 3.439638 2.497593 13 C 2.897608 2.546730 1.482307 2.488375 3.996280 14 H 3.685239 3.295698 2.122951 3.211695 4.759680 15 H 3.684374 3.295570 2.120380 3.209897 4.754851 16 C 2.488375 1.482307 2.546730 2.897608 3.495959 17 H 3.211700 2.122952 3.295704 3.685246 4.135233 18 H 3.209892 2.120380 3.295564 3.684367 4.128599 19 O 4.630720 4.155754 4.155739 4.630714 5.417663 20 C 3.991401 3.479195 4.302644 4.384593 4.590550 21 O 4.600318 3.819333 5.207010 5.253617 5.125574 22 C 4.384595 4.302658 3.479189 3.991395 5.164701 23 O 5.253619 5.207028 3.819330 4.600310 6.100798 6 7 8 9 10 6 H 0.000000 7 C 4.051138 0.000000 8 H 4.065537 1.090384 0.000000 9 C 3.617683 1.349509 2.216132 0.000000 10 H 3.120014 2.216132 2.758265 1.090384 0.000000 11 H 2.497593 4.466215 5.038603 3.629159 3.396686 12 H 4.313493 3.629154 3.396664 4.466215 5.038598 13 C 3.495959 3.817885 4.440488 3.538724 3.939597 14 H 4.135229 3.638045 4.480745 3.192536 3.722541 15 H 4.128603 4.940512 5.545038 4.621770 4.951550 16 C 3.996280 3.538721 3.939583 3.817898 4.440503 17 H 4.759688 3.192541 3.722530 3.638072 4.480773 18 H 4.754842 4.621769 4.951536 4.940525 5.545052 19 O 5.417656 2.356144 3.383523 2.356144 3.383523 20 C 5.164703 1.496432 2.268450 2.303909 3.379049 21 O 6.100803 2.508380 2.930106 3.505757 4.565697 22 C 4.590539 2.303909 3.379049 1.496432 2.268450 23 O 5.125556 3.505757 4.565697 2.508380 2.930106 11 12 13 14 15 11 H 0.000000 12 H 5.021306 0.000000 13 C 2.191147 3.527428 0.000000 14 H 2.509768 4.197860 1.127809 0.000000 15 H 2.502058 4.195394 1.125138 1.802745 0.000000 16 C 3.527428 2.191147 1.521839 2.168807 2.168668 17 H 4.197867 2.509765 2.168807 2.255016 2.888424 18 H 4.195387 2.502062 2.168668 2.888431 2.258574 19 O 4.645531 4.645554 3.560826 2.774900 4.482698 20 C 5.034911 3.732606 3.827012 3.415753 4.858166 21 O 6.027226 3.742820 4.514668 4.177812 5.444555 22 C 3.732594 5.034927 3.344483 2.557295 4.297215 23 O 3.742806 6.027248 3.690270 2.726020 4.427686 16 17 18 19 20 16 C 0.000000 17 H 1.127809 0.000000 18 H 1.125138 1.802745 0.000000 19 O 3.560842 2.774934 4.482721 0.000000 20 C 3.344480 2.557299 4.297218 1.410176 0.000000 21 O 3.690255 2.726003 4.427680 2.240499 1.217228 22 C 3.827036 3.415797 4.858194 1.410176 2.273931 23 O 4.514702 4.177866 5.444595 2.240499 3.404250 21 22 23 21 O 0.000000 22 C 3.404250 0.000000 23 O 4.444847 1.217228 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223904 0.7309877 0.6025579 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8928848024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000182 0.000000 0.000029 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895664045927E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.91D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004119 0.000002091 0.000562178 2 6 -0.001141147 -0.000001469 0.000636659 3 6 -0.001141155 0.000001481 0.000636664 4 6 -0.001004125 -0.000002080 0.000562181 5 1 -0.000086215 0.000000495 0.000048094 6 1 -0.000086216 -0.000000494 0.000048094 7 6 0.001955526 -0.000010276 -0.001316731 8 1 0.000241605 0.000010126 -0.000149159 9 6 0.001955528 0.000010255 -0.001316732 10 1 0.000241605 -0.000010129 -0.000149160 11 1 -0.000113624 -0.000001845 0.000063232 12 1 -0.000113623 0.000001846 0.000063231 13 6 -0.000865610 0.000001511 0.000472858 14 1 -0.000074131 -0.000003404 0.000009360 15 1 -0.000045432 0.000001034 0.000050360 16 6 -0.000865607 -0.000001502 0.000472858 17 1 -0.000074130 0.000003406 0.000009361 18 1 -0.000045432 -0.000001034 0.000050360 19 8 0.000036576 0.000000000 0.000186371 20 6 0.000728213 0.000007101 -0.000391342 21 8 0.000386651 0.000022775 -0.000078700 22 6 0.000728214 -0.000007109 -0.000391339 23 8 0.000386647 -0.000022778 -0.000078698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955528 RMS 0.000552676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 69 Maximum DWI gradient std dev = 0.004351510 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.22434 # 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 -2.437668 -0.724132 -0.600903 2 6 0 -1.868150 -1.409008 0.403832 3 6 0 -1.868120 1.409025 0.403865 4 6 0 -2.437653 0.724185 -0.600885 5 1 0 -2.929373 -1.231483 -1.444107 6 1 0 -2.929350 1.231566 -1.444076 7 6 0 0.670506 -0.674716 -1.465566 8 1 0 0.150559 -1.379227 -2.115372 9 6 0 0.670515 0.674720 -1.465564 10 1 0 0.150579 1.379242 -2.115367 11 1 0 -1.868414 2.510631 0.420389 12 1 0 -1.868467 -2.510615 0.420328 13 6 0 -1.207712 0.760905 1.561850 14 1 0 -0.141938 1.127239 1.606417 15 1 0 -1.707941 1.129411 2.499843 16 6 0 -1.207734 -0.760929 1.561835 17 1 0 -0.141970 -1.127295 1.606405 18 1 0 -1.707982 -1.129440 2.499816 19 8 0 2.050306 -0.000011 0.321185 20 6 0 1.537696 -1.136948 -0.336941 21 8 0 1.863976 -2.222389 0.106850 22 6 0 1.537712 1.136936 -0.336937 23 8 0 1.864008 2.222371 0.106858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342720 0.000000 3 C 2.425758 2.818033 0.000000 4 C 1.448316 2.425758 1.342720 0.000000 5 H 1.100078 2.138361 3.393161 2.185737 0.000000 6 H 2.185737 3.393161 2.138361 1.100078 2.463049 7 C 3.226581 3.237068 3.779070 3.516425 3.642743 8 H 3.069476 3.228383 4.265673 3.662902 3.155694 9 C 3.516423 3.779072 3.237072 3.226581 4.073483 10 H 3.662895 4.265673 3.228399 3.069479 4.092991 11 H 3.439590 3.919675 1.101731 2.135047 4.313397 12 H 2.135047 1.101731 3.919675 3.439590 2.497563 13 C 2.897520 2.546705 1.482271 2.488278 3.996186 14 H 3.683777 3.295235 2.122555 3.210132 4.758052 15 H 3.685478 3.295831 2.120605 3.211106 4.756097 16 C 2.488278 1.482271 2.546705 2.897520 3.495876 17 H 3.210136 2.122555 3.295241 3.683784 4.133532 18 H 3.211102 2.120604 3.295825 3.685471 4.129980 19 O 4.638589 4.164902 4.164887 4.638583 5.424941 20 C 4.005448 3.496076 4.316289 4.397372 4.603201 21 O 4.609754 3.831260 5.215738 5.261863 5.134545 22 C 4.397374 4.316302 3.496071 4.005442 5.175914 23 O 5.261865 5.215756 3.831256 4.609746 6.108281 6 7 8 9 10 6 H 0.000000 7 C 4.073492 0.000000 8 H 4.093009 1.090380 0.000000 9 C 3.642742 1.349436 2.216147 0.000000 10 H 3.155694 2.216147 2.758469 1.090380 0.000000 11 H 2.497563 4.488806 5.063332 3.656986 3.433137 12 H 4.313397 3.656981 3.433115 4.488806 5.063327 13 C 3.495876 3.841088 4.466209 3.563762 3.968528 14 H 4.133529 3.652970 4.496625 3.209660 3.741757 15 H 4.129984 4.963502 5.572028 4.646316 4.981633 16 C 3.996186 3.563758 3.968513 3.841100 4.466224 17 H 4.758061 3.209665 3.741746 3.652996 4.496653 18 H 4.756088 4.646314 4.981619 4.963515 5.572041 19 O 5.424934 2.356174 3.383502 2.356174 3.383502 20 C 5.175916 1.496487 2.268406 2.303895 3.379068 21 O 6.108286 2.508417 2.930015 3.505721 4.565711 22 C 4.603190 2.303895 3.379068 1.496487 2.268406 23 O 5.134528 3.505721 4.565711 2.508417 2.930015 11 12 13 14 15 11 H 0.000000 12 H 5.021247 0.000000 13 C 2.191119 3.527394 0.000000 14 H 2.510211 4.197820 1.127857 0.000000 15 H 2.501530 4.195228 1.125103 1.802937 0.000000 16 C 3.527394 2.191119 1.521834 2.168661 2.168745 17 H 4.197827 2.510208 2.168660 2.254534 2.888463 18 H 4.195221 2.501533 2.168745 2.888470 2.258851 19 O 4.655055 4.655078 3.568323 2.780009 4.488493 20 C 5.047769 3.749982 3.839859 3.424084 4.870101 21 O 6.035771 3.756657 4.522426 4.182392 5.451566 22 C 3.749971 5.047785 3.359188 2.568646 4.310643 23 O 3.756644 6.035792 3.699777 2.733461 4.436188 16 17 18 19 20 16 C 0.000000 17 H 1.127857 0.000000 18 H 1.125104 1.802937 0.000000 19 O 3.568338 2.780042 4.488516 0.000000 20 C 3.359185 2.568650 4.310647 1.410150 0.000000 21 O 3.699763 2.733444 4.436182 2.240452 1.217207 22 C 3.839883 3.424127 4.870129 1.410151 2.273883 23 O 4.522459 4.182445 5.451605 2.240452 3.404182 21 22 23 21 O 0.000000 22 C 3.404182 0.000000 23 O 4.444760 1.217207 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203741 0.7257103 0.5995571 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3574527383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000165 0.000000 0.000019 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.899291935525E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.83D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.56D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005350 0.000002221 0.000556698 2 6 -0.001057892 -0.000000755 0.000585654 3 6 -0.001057900 0.000000765 0.000585658 4 6 -0.001005354 -0.000002210 0.000556700 5 1 -0.000089389 0.000000440 0.000049566 6 1 -0.000089389 -0.000000439 0.000049566 7 6 0.001888110 -0.000010909 -0.001251997 8 1 0.000234784 0.000010851 -0.000140665 9 6 0.001888112 0.000010889 -0.001251999 10 1 0.000234784 -0.000010854 -0.000140665 11 1 -0.000102424 -0.000001293 0.000056629 12 1 -0.000102423 0.000001294 0.000056628 13 6 -0.000784801 0.000001432 0.000422599 14 1 -0.000067471 -0.000002874 0.000007270 15 1 -0.000040379 0.000000710 0.000045502 16 6 -0.000784799 -0.000001423 0.000422600 17 1 -0.000067471 0.000002875 0.000007271 18 1 -0.000040380 -0.000000710 0.000045502 19 8 -0.000013924 0.000000000 0.000199123 20 6 0.000684406 0.000007421 -0.000365194 21 8 0.000347373 0.000022321 -0.000065628 22 6 0.000684407 -0.000007427 -0.000365197 23 8 0.000347371 -0.000022325 -0.000065622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888112 RMS 0.000526531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004748025 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.48966 # 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 -2.446658 -0.724123 -0.595925 2 6 0 -1.877318 -1.409001 0.408855 3 6 0 -1.877287 1.409018 0.408888 4 6 0 -2.446644 0.724176 -0.595908 5 1 0 -2.939065 -1.231435 -1.438736 6 1 0 -2.939042 1.231518 -1.438705 7 6 0 0.687027 -0.674683 -1.476698 8 1 0 0.173882 -1.379328 -2.131739 9 6 0 0.687037 0.674688 -1.476696 10 1 0 0.173902 1.379342 -2.131734 11 1 0 -1.878834 2.510599 0.426124 12 1 0 -1.878887 -2.510582 0.426064 13 6 0 -1.214427 0.760902 1.565430 14 1 0 -0.148418 1.127030 1.606946 15 1 0 -1.712145 1.129523 2.504680 16 6 0 -1.214449 -0.760927 1.565415 17 1 0 -0.148450 -1.127086 1.606934 18 1 0 -1.712186 -1.129552 2.504653 19 8 0 2.050239 -0.000011 0.322793 20 6 0 1.543715 -1.136926 -0.340016 21 8 0 1.866230 -2.222349 0.106509 22 6 0 1.543732 1.136914 -0.340012 23 8 0 1.866262 2.222331 0.106517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342680 0.000000 3 C 2.425722 2.818019 0.000000 4 C 1.448299 2.425721 1.342680 0.000000 5 H 1.100073 2.138324 3.393093 2.185693 0.000000 6 H 2.185693 3.393093 2.138324 1.100073 2.462954 7 C 3.255486 3.266557 3.804334 3.542949 3.668781 8 H 3.107289 3.265412 4.293827 3.694680 3.192579 9 C 3.542947 3.804336 3.266562 3.255486 4.096750 10 H 3.694672 4.293827 3.265427 3.107292 4.121524 11 H 3.439540 3.919638 1.101717 2.135009 4.313306 12 H 2.135009 1.101717 3.919638 3.439540 2.497534 13 C 2.897438 2.546678 1.482237 2.488189 3.996098 14 H 3.682570 3.294841 2.122228 3.208847 4.756706 15 H 3.686362 3.296038 2.120786 3.212077 4.757098 16 C 2.488189 1.482237 2.546678 2.897438 3.495798 17 H 3.208851 2.122228 3.294847 3.682577 4.132133 18 H 3.212072 2.120785 3.296032 3.686355 4.131093 19 O 4.646554 4.173531 4.173517 4.646549 5.432545 20 C 4.019823 3.512592 4.329659 4.410458 4.616431 21 O 4.619426 3.842798 5.224192 5.270320 5.143982 22 C 4.410460 4.329672 3.512586 4.019817 5.187652 23 O 5.270322 5.224210 3.842794 4.619418 6.116165 6 7 8 9 10 6 H 0.000000 7 C 4.096758 0.000000 8 H 4.121542 1.090376 0.000000 9 C 3.668781 1.349371 2.216165 0.000000 10 H 3.192579 2.216165 2.758670 1.090376 0.000000 11 H 2.497534 4.511142 5.088009 3.684425 3.469309 12 H 4.313306 3.684419 3.469287 4.511142 5.088003 13 C 3.495798 3.864062 4.491886 3.588527 3.997367 14 H 4.132130 3.667833 4.512591 3.226677 3.761021 15 H 4.131097 4.986237 5.598911 4.670578 5.011578 16 C 3.996098 3.588523 3.997352 3.864075 4.491901 17 H 4.756715 3.226682 3.761010 3.667860 4.512619 18 H 4.757090 4.670577 5.011564 4.986250 5.598925 19 O 5.432538 2.356204 3.383483 2.356204 3.383483 20 C 5.187655 1.496539 2.268364 2.303884 3.379089 21 O 6.116169 2.508452 2.929928 3.505689 4.565729 22 C 4.616421 2.303884 3.379089 1.496539 2.268364 23 O 5.143964 3.505689 4.565729 2.508452 2.929928 11 12 13 14 15 11 H 0.000000 12 H 5.021181 0.000000 13 C 2.191094 3.527361 0.000000 14 H 2.510567 4.197765 1.127896 0.000000 15 H 2.501110 4.195094 1.125076 1.803102 0.000000 16 C 3.527361 2.191094 1.521829 2.168532 2.168806 17 H 4.197772 2.510563 2.168531 2.254116 2.888490 18 H 4.195087 2.501113 2.168806 2.888497 2.259075 19 O 4.663846 4.663868 3.575078 2.784486 4.493552 20 C 5.060163 3.766698 3.852249 3.432124 4.881568 21 O 6.043878 3.769760 4.529756 4.186701 5.458117 22 C 3.766687 5.060179 3.373356 2.579557 4.323547 23 O 3.769747 6.043899 3.708753 2.740421 4.444144 16 17 18 19 20 16 C 0.000000 17 H 1.127896 0.000000 18 H 1.125076 1.803102 0.000000 19 O 3.575093 2.784520 4.493575 0.000000 20 C 3.373353 2.579561 4.323551 1.410127 0.000000 21 O 3.708739 2.740404 4.444138 2.240408 1.217187 22 C 3.852273 3.432167 4.881596 1.410127 2.273839 23 O 4.529789 4.186754 5.458156 2.240408 3.404120 21 22 23 21 O 0.000000 22 C 3.404120 0.000000 23 O 4.444680 1.217187 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184387 0.7205343 0.5965820 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8324823862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000148 0.000000 0.000010 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.902751781258E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.75D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.55D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000071 0.000002081 0.000549128 2 6 -0.000983738 -0.000000112 0.000540367 3 6 -0.000983744 0.000000122 0.000540370 4 6 -0.001000075 -0.000002071 0.000549130 5 1 -0.000091481 0.000000420 0.000050633 6 1 -0.000091482 -0.000000419 0.000050634 7 6 0.001823195 -0.000011404 -0.001190047 8 1 0.000227878 0.000011474 -0.000132429 9 6 0.001823197 0.000011385 -0.001190047 10 1 0.000227878 -0.000011476 -0.000132429 11 1 -0.000092874 -0.000000912 0.000051020 12 1 -0.000092872 0.000000913 0.000051019 13 6 -0.000709937 0.000001411 0.000376465 14 1 -0.000061312 -0.000002456 0.000004869 15 1 -0.000035257 0.000000437 0.000041155 16 6 -0.000709936 -0.000001402 0.000376466 17 1 -0.000061312 0.000002457 0.000004870 18 1 -0.000035258 -0.000000437 0.000041155 19 8 -0.000059117 0.000000001 0.000207533 20 6 0.000643461 0.000007666 -0.000341418 21 8 0.000309697 0.000022113 -0.000053516 22 6 0.000643462 -0.000007674 -0.000341414 23 8 0.000309695 -0.000022115 -0.000053516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823197 RMS 0.000502148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.005153474 at pt 72 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.75498 # 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 -2.456001 -0.724113 -0.590791 2 6 0 -1.886263 -1.408992 0.413716 3 6 0 -1.886232 1.409009 0.413749 4 6 0 -2.455986 0.724166 -0.590773 5 1 0 -2.949408 -1.231392 -1.433030 6 1 0 -2.949385 1.231475 -1.432998 7 6 0 0.703727 -0.674654 -1.487798 8 1 0 0.197529 -1.379424 -2.148084 9 6 0 0.703737 0.674658 -1.487796 10 1 0 0.197549 1.379438 -2.148079 11 1 0 -1.888764 2.510565 0.431550 12 1 0 -1.888816 -2.510549 0.431489 13 6 0 -1.220784 0.760900 1.568767 14 1 0 -0.154566 1.126849 1.607244 15 1 0 -1.715972 1.129612 2.509291 16 6 0 -1.220805 -0.760924 1.568752 17 1 0 -0.154599 -1.126904 1.607232 18 1 0 -1.716013 -1.129641 2.509264 19 8 0 2.049878 -0.000011 0.324540 20 6 0 1.549651 -1.136906 -0.343022 21 8 0 1.868333 -2.222313 0.106236 22 6 0 1.549668 1.136893 -0.343018 23 8 0 1.868366 2.222295 0.106244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342644 0.000000 3 C 2.425685 2.818001 0.000000 4 C 1.448280 2.425685 1.342644 0.000000 5 H 1.100068 2.138291 3.393030 2.185651 0.000000 6 H 2.185651 3.393030 2.138291 1.100068 2.462867 7 C 3.284958 3.295915 3.829546 3.570033 3.695721 8 H 3.145761 3.302406 4.322084 3.727124 3.230546 9 C 3.570031 3.829548 3.295919 3.284958 4.120860 10 H 3.727117 4.322084 3.302421 3.145764 4.151032 11 H 3.439489 3.919599 1.101703 2.134972 4.313220 12 H 2.134972 1.101703 3.919599 3.439489 2.497504 13 C 2.897363 2.546652 1.482205 2.488109 3.996017 14 H 3.681578 3.294506 2.121959 3.207798 4.755597 15 H 3.687065 3.296201 2.120931 3.212850 4.757898 16 C 2.488109 1.482205 2.546652 2.897363 3.495726 17 H 3.207802 2.121960 3.294512 3.681585 4.130988 18 H 3.212845 2.120930 3.296195 3.687057 4.131985 19 O 4.654578 4.181673 4.181658 4.654573 5.440424 20 C 4.034480 3.528766 4.342773 4.423811 4.630181 21 O 4.629288 3.853963 5.232383 5.278949 5.153823 22 C 4.423812 4.342787 3.528761 4.034475 5.199864 23 O 5.278951 5.232401 3.853959 4.629281 6.124398 6 7 8 9 10 6 H 0.000000 7 C 4.120869 0.000000 8 H 4.151050 1.090374 0.000000 9 C 3.695720 1.349312 2.216186 0.000000 10 H 3.230546 2.216186 2.758862 1.090374 0.000000 11 H 2.497504 4.533269 5.112646 3.711536 3.505229 12 H 4.313220 3.711530 3.505207 4.533269 5.112640 13 C 3.495726 3.886791 4.517475 3.613003 4.026065 14 H 4.130985 3.682576 4.528561 3.243522 3.780243 15 H 4.131988 5.008696 5.625646 4.694536 5.041336 16 C 3.996017 3.612999 4.026051 3.886803 4.517490 17 H 4.755606 3.243527 3.780233 3.682603 4.528589 18 H 4.757889 4.694535 5.041322 5.008709 5.625659 19 O 5.440417 2.356233 3.383467 2.356233 3.383467 20 C 5.199866 1.496588 2.268325 2.303875 3.379112 21 O 6.124403 2.508486 2.929848 3.505662 4.565749 22 C 4.630171 2.303875 3.379112 1.496588 2.268325 23 O 5.153806 3.505662 4.565749 2.508486 2.929848 11 12 13 14 15 11 H 0.000000 12 H 5.021114 0.000000 13 C 2.191070 3.527328 0.000000 14 H 2.510850 4.197700 1.127927 0.000000 15 H 2.500780 4.194985 1.125053 1.803242 0.000000 16 C 3.527328 2.191070 1.521824 2.168418 2.168855 17 H 4.197707 2.510847 2.168417 2.253753 2.888505 18 H 4.194978 2.500783 2.168855 2.888512 2.259253 19 O 4.671975 4.671997 3.581106 2.788319 4.497867 20 C 5.072150 3.782832 3.864183 3.439837 4.892554 21 O 6.051590 3.782201 4.536651 4.190708 5.464185 22 C 3.782822 5.072166 3.386989 2.589988 4.335910 23 O 3.782188 6.051612 3.717189 2.746863 4.451524 16 17 18 19 20 16 C 0.000000 17 H 1.127927 0.000000 18 H 1.125054 1.803242 0.000000 19 O 3.581121 2.788352 4.497891 0.000000 20 C 3.386986 2.589992 4.335914 1.410105 0.000000 21 O 3.717175 2.746846 4.451518 2.240367 1.217169 22 C 3.864207 3.439881 4.892582 1.410105 2.273799 23 O 4.536684 4.190762 5.464224 2.240367 3.404063 21 22 23 21 O 0.000000 22 C 3.404063 0.000000 23 O 4.444608 1.217169 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165827 0.7154622 0.5936360 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3183582020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000130 0.000000 0.000001 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906053702995E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988792 0.000001743 0.000539587 2 6 -0.000917052 0.000000503 0.000499849 3 6 -0.000917059 -0.000000494 0.000499853 4 6 -0.000988797 -0.000001733 0.000539589 5 1 -0.000092590 0.000000429 0.000051324 6 1 -0.000092591 -0.000000428 0.000051324 7 6 0.001759688 -0.000011780 -0.001130075 8 1 0.000220844 0.000011989 -0.000124409 9 6 0.001759690 0.000011761 -0.001130076 10 1 0.000220843 -0.000011992 -0.000124409 11 1 -0.000084666 -0.000000658 0.000046223 12 1 -0.000084665 0.000000659 0.000046222 13 6 -0.000640783 0.000001442 0.000334195 14 1 -0.000055646 -0.000002133 0.000002324 15 1 -0.000030203 0.000000207 0.000037235 16 6 -0.000640783 -0.000001434 0.000334198 17 1 -0.000055645 0.000002134 0.000002325 18 1 -0.000030203 -0.000000207 0.000037235 19 8 -0.000099038 0.000000001 0.000211852 20 6 0.000604961 0.000007859 -0.000319611 21 8 0.000273763 0.000022084 -0.000042572 22 6 0.000604962 -0.000007864 -0.000319616 23 8 0.000273762 -0.000022087 -0.000042566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759690 RMS 0.000479094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.005565621 at pt 72 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.02031 # 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 -2.465653 -0.724103 -0.585517 2 6 0 -1.895008 -1.408981 0.418432 3 6 0 -1.894978 1.408998 0.418465 4 6 0 -2.465638 0.724156 -0.585499 5 1 0 -2.960336 -1.231353 -1.427018 6 1 0 -2.960313 1.231437 -1.426986 7 6 0 0.720593 -0.674628 -1.498855 8 1 0 0.221465 -1.379515 -2.164376 9 6 0 0.720602 0.674632 -1.498852 10 1 0 0.221485 1.379529 -2.164371 11 1 0 -1.898272 2.510532 0.436710 12 1 0 -1.898324 -2.510516 0.436649 13 6 0 -1.226787 0.760897 1.571865 14 1 0 -0.160384 1.126690 1.607276 15 1 0 -1.719393 1.129682 2.513695 16 6 0 -1.226809 -0.760922 1.571850 17 1 0 -0.160416 -1.126745 1.607264 18 1 0 -1.719434 -1.129712 2.513668 19 8 0 2.049233 -0.000011 0.326405 20 6 0 1.555503 -1.136887 -0.345965 21 8 0 1.870280 -2.222280 0.106029 22 6 0 1.555519 1.136875 -0.345960 23 8 0 1.870312 2.222261 0.106037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342611 0.000000 3 C 2.425649 2.817979 0.000000 4 C 1.448260 2.425649 1.342611 0.000000 5 H 1.100063 2.138261 3.392971 2.185611 0.000000 6 H 2.185611 3.392971 2.138261 1.100063 2.462790 7 C 3.314935 3.325151 3.854714 3.597622 3.723485 8 H 3.184802 3.339344 4.350426 3.760161 3.269481 9 C 3.597619 3.854716 3.325156 3.314936 4.145750 10 H 3.760154 4.350425 3.339360 3.184805 4.181433 11 H 3.439438 3.919557 1.101690 2.134937 4.313139 12 H 2.134937 1.101690 3.919558 3.439438 2.497475 13 C 2.897294 2.546625 1.482176 2.488036 3.995942 14 H 3.680766 3.294222 2.121741 3.206945 4.754686 15 H 3.687620 3.296328 2.121046 3.213462 4.758534 16 C 2.488036 1.482176 2.546625 2.897294 3.495659 17 H 3.206949 2.121741 3.294228 3.680774 4.130055 18 H 3.213457 2.121045 3.296322 3.687612 4.132696 19 O 4.662629 4.189356 4.189342 4.662623 5.448530 20 C 4.049379 3.544624 4.355652 4.437391 4.644394 21 O 4.639297 3.864770 5.240321 5.287711 5.164012 22 C 4.437393 4.355665 3.544620 4.049373 5.212498 23 O 5.287712 5.240339 3.864766 4.639290 6.132933 6 7 8 9 10 6 H 0.000000 7 C 4.145759 0.000000 8 H 4.181451 1.090373 0.000000 9 C 3.723485 1.349259 2.216208 0.000000 10 H 3.269481 2.216208 2.759044 1.090373 0.000000 11 H 2.497475 4.555228 5.137256 3.738373 3.540926 12 H 4.313139 3.738367 3.540904 4.555228 5.137250 13 C 3.495659 3.909264 4.542939 3.637180 4.054585 14 H 4.130051 3.697150 4.544472 3.260142 3.799351 15 H 4.132699 5.030867 5.652199 4.718176 5.070871 16 C 3.995942 3.637176 4.054570 3.909276 4.542954 17 H 4.754694 3.260148 3.799341 3.697176 4.544501 18 H 4.758525 4.718175 5.070857 5.030880 5.652212 19 O 5.448523 2.356261 3.383453 2.356261 3.383453 20 C 5.212501 1.496635 2.268291 2.303869 3.379135 21 O 6.132938 2.508518 2.929775 3.505638 4.565771 22 C 4.644384 2.303869 3.379135 1.496635 2.268291 23 O 5.163994 3.505638 4.565771 2.508518 2.929775 11 12 13 14 15 11 H 0.000000 12 H 5.021048 0.000000 13 C 2.191048 3.527296 0.000000 14 H 2.511075 4.197626 1.127951 0.000000 15 H 2.500523 4.194899 1.125036 1.803362 0.000000 16 C 3.527296 2.191048 1.521819 2.168316 2.168892 17 H 4.197634 2.511072 2.168316 2.253435 2.888510 18 H 4.194892 2.500526 2.168893 2.888517 2.259394 19 O 4.679508 4.679530 3.586428 2.791504 4.501443 20 C 5.083779 3.798455 3.875667 3.447202 4.903054 21 O 6.058947 3.794043 4.543110 4.194393 5.469758 22 C 3.798444 5.083795 3.400095 2.599916 4.347727 23 O 3.794031 6.058969 3.725085 2.752766 4.458310 16 17 18 19 20 16 C 0.000000 17 H 1.127951 0.000000 18 H 1.125036 1.803362 0.000000 19 O 3.586443 2.791538 4.501466 0.000000 20 C 3.400092 2.599920 4.347731 1.410085 0.000000 21 O 3.725072 2.752749 4.458305 2.240328 1.217152 22 C 3.875691 3.447245 4.903082 1.410085 2.273763 23 O 4.543143 4.194447 5.469798 2.240328 3.404011 21 22 23 21 O 0.000000 22 C 3.404011 0.000000 23 O 4.444541 1.217152 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148045 0.7104945 0.5907214 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8152946069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000113 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.909205153616E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.77D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.61D-08 Max=7.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972082 0.000001267 0.000528209 2 6 -0.000856420 0.000001107 0.000463278 3 6 -0.000856426 -0.000001098 0.000463281 4 6 -0.000972087 -0.000001259 0.000528212 5 1 -0.000092803 0.000000461 0.000051653 6 1 -0.000092804 -0.000000460 0.000051654 7 6 0.001696714 -0.000012046 -0.001071472 8 1 0.000213650 0.000012407 -0.000116571 9 6 0.001696715 0.000012028 -0.001071471 10 1 0.000213651 -0.000012409 -0.000116571 11 1 -0.000077540 -0.000000497 0.000042076 12 1 -0.000077538 0.000000498 0.000042075 13 6 -0.000577031 0.000001514 0.000295520 14 1 -0.000050456 -0.000001885 -0.000000242 15 1 -0.000025317 0.000000011 0.000033668 16 6 -0.000577032 -0.000001507 0.000295522 17 1 -0.000050455 0.000001886 -0.000000241 18 1 -0.000025318 -0.000000012 0.000033669 19 8 -0.000133810 0.000000001 0.000212434 20 6 0.000568497 0.000007977 -0.000299478 21 8 0.000239697 0.000022213 -0.000032865 22 6 0.000568497 -0.000007984 -0.000299472 23 8 0.000239697 -0.000022214 -0.000032867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696715 RMS 0.000457011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 73 Maximum DWI gradient std dev = 0.005986594 at pt 72 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.28564 # 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 -2.475575 -0.724093 -0.580119 2 6 0 -1.903574 -1.408969 0.423018 3 6 0 -1.903543 1.408986 0.423051 4 6 0 -2.475561 0.724146 -0.580101 5 1 0 -2.971786 -1.231319 -1.420729 6 1 0 -2.971763 1.231402 -1.420697 7 6 0 0.737614 -0.674604 -1.509857 8 1 0 0.245661 -1.379599 -2.180585 9 6 0 0.737624 0.674608 -1.509855 10 1 0 0.245680 1.379613 -2.180580 11 1 0 -1.907419 2.510501 0.441643 12 1 0 -1.907471 -2.510484 0.441582 13 6 0 -1.232446 0.760895 1.574733 14 1 0 -0.165876 1.126550 1.607017 15 1 0 -1.722393 1.129737 2.517909 16 6 0 -1.232467 -0.760919 1.574718 17 1 0 -0.165908 -1.126605 1.607005 18 1 0 -1.722434 -1.129767 2.517883 19 8 0 2.048316 -0.000011 0.328369 20 6 0 1.561271 -1.136871 -0.348847 21 8 0 1.872066 -2.222249 0.105887 22 6 0 1.561287 1.136859 -0.348843 23 8 0 1.872098 2.222230 0.105895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342582 0.000000 3 C 2.425613 2.817955 0.000000 4 C 1.448239 2.425613 1.342582 0.000000 5 H 1.100058 2.138233 3.392916 2.185574 0.000000 6 H 2.185574 3.392916 2.138233 1.100058 2.462721 7 C 3.345362 3.354276 3.879845 3.625665 3.752002 8 H 3.224330 3.376214 4.378836 3.793724 3.309279 9 C 3.625662 3.879847 3.354281 3.345363 4.171357 10 H 3.793716 4.378836 3.376229 3.224333 4.212650 11 H 3.439389 3.919516 1.101678 2.134902 4.313063 12 H 2.134902 1.101678 3.919516 3.439389 2.497445 13 C 2.897231 2.546599 1.482149 2.487970 3.995874 14 H 3.680103 3.293980 2.121564 3.206254 4.753937 15 H 3.688055 3.296426 2.121138 3.213944 4.759037 16 C 2.487970 1.482149 2.546599 2.897231 3.495598 17 H 3.206258 2.121565 3.293986 3.680110 4.129296 18 H 3.213940 2.121137 3.296420 3.688048 4.133261 19 O 4.670679 4.196612 4.196597 4.670673 5.456820 20 C 4.064480 3.560191 4.368312 4.451166 4.659018 21 O 4.649415 3.875235 5.248017 5.296573 5.174495 22 C 4.451167 4.368326 3.560186 4.064475 5.225510 23 O 5.296574 5.248035 3.875232 4.649407 6.141725 6 7 8 9 10 6 H 0.000000 7 C 4.171366 0.000000 8 H 4.212669 1.090372 0.000000 9 C 3.752002 1.349212 2.216230 0.000000 10 H 3.309280 2.216230 2.759212 1.090372 0.000000 11 H 2.497445 4.577056 5.161851 3.764982 3.576422 12 H 4.313063 3.764976 3.576400 4.577056 5.161845 13 C 3.495598 3.931474 4.568252 3.661051 4.082896 14 H 4.129292 3.711517 4.560271 3.276500 3.818286 15 H 4.133265 5.052741 5.678543 4.741488 5.100152 16 C 3.995874 3.661048 4.082882 3.931486 4.568266 17 H 4.753946 3.276506 3.818276 3.711543 4.560300 18 H 4.759028 4.741487 5.100138 5.052754 5.678557 19 O 5.456813 2.356288 3.383442 2.356288 3.383442 20 C 5.225512 1.496678 2.268262 2.303864 3.379159 21 O 6.141730 2.508548 2.929711 3.505618 4.565793 22 C 4.659008 2.303864 3.379159 1.496678 2.268262 23 O 5.174478 3.505618 4.565793 2.508548 2.929711 11 12 13 14 15 11 H 0.000000 12 H 5.020984 0.000000 13 C 2.191028 3.527266 0.000000 14 H 2.511253 4.197548 1.127970 0.000000 15 H 2.500325 4.194830 1.125023 1.803464 0.000000 16 C 3.527266 2.191028 1.521814 2.168225 2.168921 17 H 4.197555 2.511249 2.168225 2.253155 2.888507 18 H 4.194823 2.500328 2.168922 2.888514 2.259504 19 O 4.686506 4.686528 3.591072 2.794052 4.504294 20 C 5.095096 3.813628 3.886711 3.454202 4.913070 21 O 6.065983 3.805348 4.549137 4.197743 5.474833 22 C 3.813618 5.095112 3.412687 2.609327 4.358999 23 O 3.805335 6.066005 3.732450 2.758119 4.464496 16 17 18 19 20 16 C 0.000000 17 H 1.127970 0.000000 18 H 1.125023 1.803464 0.000000 19 O 3.591087 2.794085 4.504317 0.000000 20 C 3.412684 2.609331 4.359003 1.410066 0.000000 21 O 3.732436 2.758103 4.464490 2.240291 1.217136 22 C 3.886735 3.454246 4.913098 1.410066 2.273730 23 O 4.549170 4.197797 5.474873 2.240291 3.403963 21 22 23 21 O 0.000000 22 C 3.403963 0.000000 23 O 4.444478 1.217136 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1131027 0.7056310 0.5878396 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3233736429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000097 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912211458024E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=6.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.53D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950523 0.000000722 0.000515126 2 6 -0.000800641 0.000001707 0.000429950 3 6 -0.000800648 -0.000001700 0.000429954 4 6 -0.000950527 -0.000000713 0.000515127 5 1 -0.000092234 0.000000510 0.000051661 6 1 -0.000092234 -0.000000509 0.000051662 7 6 0.001633619 -0.000012230 -0.001013808 8 1 0.000206285 0.000012736 -0.000108885 9 6 0.001633622 0.000012212 -0.001013810 10 1 0.000206284 -0.000012739 -0.000108885 11 1 -0.000071289 -0.000000399 0.000038462 12 1 -0.000071288 0.000000400 0.000038462 13 6 -0.000518321 0.000001622 0.000260146 14 1 -0.000045717 -0.000001699 -0.000002732 15 1 -0.000020672 -0.000000155 0.000030392 16 6 -0.000518321 -0.000001616 0.000260149 17 1 -0.000045716 0.000001701 -0.000002731 18 1 -0.000020673 0.000000155 0.000030392 19 8 -0.000163649 0.000000001 0.000209686 20 6 0.000533758 0.000008047 -0.000280719 21 8 0.000207562 0.000022451 -0.000024438 22 6 0.000533762 -0.000008051 -0.000280725 23 8 0.000207561 -0.000022453 -0.000024433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633622 RMS 0.000435619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.006421841 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.55097 # 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 -2.485734 -0.724083 -0.574611 2 6 0 -1.911977 -1.408957 0.427489 3 6 0 -1.911947 1.408974 0.427522 4 6 0 -2.485720 0.724136 -0.574593 5 1 0 -2.983702 -1.231288 -1.414186 6 1 0 -2.983680 1.231371 -1.414155 7 6 0 0.754781 -0.674583 -1.520794 8 1 0 0.270090 -1.379676 -2.196688 9 6 0 0.754791 0.674587 -1.520792 10 1 0 0.270110 1.379689 -2.196683 11 1 0 -1.916258 2.510470 0.446382 12 1 0 -1.916310 -2.510453 0.446321 13 6 0 -1.237770 0.760892 1.577376 14 1 0 -0.171050 1.126425 1.606451 15 1 0 -1.724963 1.129780 2.521949 16 6 0 -1.237792 -0.760917 1.577362 17 1 0 -0.171082 -1.126480 1.606439 18 1 0 -1.725004 -1.129810 2.521922 19 8 0 2.047138 -0.000011 0.330415 20 6 0 1.566955 -1.136856 -0.351673 21 8 0 1.873689 -2.222219 0.105805 22 6 0 1.566972 1.136844 -0.351669 23 8 0 1.873721 2.222201 0.105813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342554 0.000000 3 C 2.425579 2.817931 0.000000 4 C 1.448219 2.425579 1.342554 0.000000 5 H 1.100053 2.138207 3.392864 2.185540 0.000000 6 H 2.185540 3.392864 2.138207 1.100053 2.462659 7 C 3.376189 3.383299 3.904944 3.654116 3.781209 8 H 3.264277 3.413002 4.407305 3.827755 3.349850 9 C 3.654113 3.904946 3.383304 3.376190 4.197625 10 H 3.827748 4.407304 3.413017 3.264280 4.244620 11 H 3.439340 3.919475 1.101666 2.134869 4.312992 12 H 2.134869 1.101666 3.919475 3.439340 2.497414 13 C 2.897173 2.546574 1.482123 2.487911 3.995811 14 H 3.679561 3.293773 2.121422 3.205696 4.753322 15 H 3.688396 3.296502 2.121211 3.214322 4.759436 16 C 2.487911 1.482123 2.546574 2.897173 3.495541 17 H 3.205701 2.121422 3.293779 3.679569 4.128680 18 H 3.214318 2.121210 3.296495 3.688388 4.133711 19 O 4.678705 4.203468 4.203454 4.678699 5.465256 20 C 4.079752 3.575487 4.380772 4.465105 4.674007 21 O 4.659608 3.885376 5.255483 5.305506 5.185226 22 C 4.465107 4.380785 3.575482 4.079747 5.238857 23 O 5.305508 5.255501 3.885372 4.659600 6.150735 6 7 8 9 10 6 H 0.000000 7 C 4.197634 0.000000 8 H 4.244638 1.090373 0.000000 9 C 3.781209 1.349170 2.216251 0.000000 10 H 3.349851 2.216251 2.759365 1.090373 0.000000 11 H 2.497414 4.598782 5.186441 3.791403 3.611739 12 H 4.312992 3.791396 3.611717 4.598782 5.186435 13 C 3.495541 3.953418 4.593391 3.684616 4.110978 14 H 4.128676 3.725649 4.575917 3.292566 3.837004 15 H 4.133715 5.074311 5.704660 4.764466 5.129158 16 C 3.995811 3.684613 4.110964 3.953430 4.593405 17 H 4.753331 3.292571 3.836994 3.725676 4.575945 18 H 4.759427 4.764465 5.129144 5.074324 5.704674 19 O 5.465250 2.356312 3.383433 2.356312 3.383433 20 C 5.238860 1.496719 2.268237 2.303861 3.379182 21 O 6.150740 2.508576 2.929655 3.505601 4.565814 22 C 4.673997 2.303861 3.379182 1.496719 2.268237 23 O 5.185209 3.505601 4.565814 2.508576 2.929655 11 12 13 14 15 11 H 0.000000 12 H 5.020923 0.000000 13 C 2.191008 3.527237 0.000000 14 H 2.511393 4.197465 1.127986 0.000000 15 H 2.500175 4.194776 1.125012 1.803550 0.000000 16 C 3.527237 2.191008 1.521809 2.168142 2.168944 17 H 4.197473 2.511389 2.168142 2.252905 2.888497 18 H 4.194769 2.500179 2.168944 2.888504 2.259590 19 O 4.693023 4.693045 3.595067 2.795976 4.506439 20 C 5.106139 3.828407 3.897328 3.460832 4.922609 21 O 6.072729 3.816165 4.554740 4.200752 5.479412 22 C 3.828397 5.106155 3.424783 2.618218 4.369733 23 O 3.816153 6.072750 3.739292 2.762921 4.470081 16 17 18 19 20 16 C 0.000000 17 H 1.127986 0.000000 18 H 1.125012 1.803550 0.000000 19 O 3.595083 2.796010 4.506463 0.000000 20 C 3.424780 2.618222 4.369737 1.410048 0.000000 21 O 3.739278 2.762904 4.470075 2.240256 1.217121 22 C 3.897352 3.460875 4.922637 1.410048 2.273700 23 O 4.554773 4.200805 5.479451 2.240256 3.403919 21 22 23 21 O 0.000000 22 C 3.403919 0.000000 23 O 4.444420 1.217121 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114762 0.7008703 0.5849914 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8425829967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000080 0.000000 -0.000022 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.915076362750E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.48D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924720 0.000000138 0.000500511 2 6 -0.000748796 0.000002303 0.000399309 3 6 -0.000748802 -0.000002295 0.000399312 4 6 -0.000924725 -0.000000130 0.000500515 5 1 -0.000090974 0.000000574 0.000051371 6 1 -0.000090975 -0.000000573 0.000051371 7 6 0.001569988 -0.000012339 -0.000956846 8 1 0.000198755 0.000012990 -0.000101344 9 6 0.001569986 0.000012322 -0.000956843 10 1 0.000198755 -0.000012992 -0.000101344 11 1 -0.000065729 -0.000000346 0.000035269 12 1 -0.000065727 0.000000347 0.000035269 13 6 -0.000464278 0.000001759 0.000227795 14 1 -0.000041402 -0.000001563 -0.000005081 15 1 -0.000016315 -0.000000297 0.000027354 16 6 -0.000464280 -0.000001753 0.000227797 17 1 -0.000041401 0.000001564 -0.000005080 18 1 -0.000016315 0.000000297 0.000027354 19 8 -0.000188807 0.000000002 0.000204031 20 6 0.000500499 0.000008063 -0.000263095 21 8 0.000177383 0.000022771 -0.000017268 22 6 0.000500495 -0.000008070 -0.000263088 23 8 0.000177386 -0.000022771 -0.000017272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569988 RMS 0.000414717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.006877258 at pt 72 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 9.81630 # 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 -2.496099 -0.724073 -0.569002 2 6 0 -1.920235 -1.408944 0.431856 3 6 0 -1.920205 1.408961 0.431889 4 6 0 -2.496085 0.724126 -0.568984 5 1 0 -2.996036 -1.231260 -1.407412 6 1 0 -2.996014 1.231344 -1.407380 7 6 0 0.772085 -0.674565 -1.531657 8 1 0 0.294735 -1.379746 -2.212666 9 6 0 0.772095 0.674568 -1.531655 10 1 0 0.294755 1.379758 -2.212661 11 1 0 -1.924832 2.510441 0.450954 12 1 0 -1.924883 -2.510424 0.450893 13 6 0 -1.242773 0.760889 1.579804 14 1 0 -0.175917 1.126312 1.605567 15 1 0 -1.727100 1.129814 2.525826 16 6 0 -1.242795 -0.760914 1.579789 17 1 0 -0.175949 -1.126367 1.605555 18 1 0 -1.727142 -1.129843 2.525799 19 8 0 2.045711 -0.000011 0.332524 20 6 0 1.572558 -1.136843 -0.354447 21 8 0 1.875146 -2.222192 0.105779 22 6 0 1.572575 1.136831 -0.354443 23 8 0 1.875178 2.222174 0.105787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342529 0.000000 3 C 2.425546 2.817905 0.000000 4 C 1.448199 2.425546 1.342529 0.000000 5 H 1.100048 2.138182 3.392817 2.185508 0.000000 6 H 2.185508 3.392817 2.138182 1.100048 2.462604 7 C 3.407372 3.412226 3.930015 3.682935 3.811048 8 H 3.304587 3.449702 4.435822 3.862207 3.391115 9 C 3.682932 3.930017 3.412230 3.407373 4.224504 10 H 3.862200 4.435821 3.449717 3.304590 4.277283 11 H 3.439293 3.919434 1.101655 2.134836 4.312926 12 H 2.134836 1.101655 3.919434 3.439293 2.497384 13 C 2.897121 2.546550 1.482099 2.487857 3.995754 14 H 3.679120 3.293595 2.121309 3.205247 4.752816 15 H 3.688660 3.296559 2.121269 3.214618 4.759750 16 C 2.487857 1.482099 2.546550 2.897121 3.495490 17 H 3.205252 2.121309 3.293601 3.679127 4.128179 18 H 3.214613 2.121268 3.296552 3.688653 4.134068 19 O 4.686689 4.209951 4.209936 4.686684 5.473807 20 C 4.095166 3.590531 4.393044 4.479184 4.689318 21 O 4.669848 3.895204 5.262728 5.314486 5.196163 22 C 4.479185 4.393057 3.590526 4.095161 5.252504 23 O 5.314487 5.262746 3.895201 4.669840 6.159927 6 7 8 9 10 6 H 0.000000 7 C 4.224513 0.000000 8 H 4.277301 1.090374 0.000000 9 C 3.811048 1.349133 2.216271 0.000000 10 H 3.391116 2.216271 2.759504 1.090374 0.000000 11 H 2.497384 4.620430 5.211037 3.817667 3.646896 12 H 4.312926 3.817660 3.646874 4.620429 5.211030 13 C 3.495490 3.975094 4.618342 3.707873 4.138814 14 H 4.128175 3.739524 4.591377 3.308316 3.855468 15 H 4.134072 5.095574 5.730533 4.787105 5.157870 16 C 3.995754 3.707870 4.138800 3.975107 4.618356 17 H 4.752825 3.308322 3.855458 3.739551 4.591405 18 H 4.759741 4.787104 5.157857 5.095588 5.730547 19 O 5.473801 2.356336 3.383427 2.356336 3.383427 20 C 5.252507 1.496757 2.268218 2.303860 3.379205 21 O 6.159932 2.508604 2.929608 3.505586 4.565835 22 C 4.689308 2.303860 3.379205 1.496757 2.268218 23 O 5.196146 3.505586 4.565835 2.508603 2.929608 11 12 13 14 15 11 H 0.000000 12 H 5.020865 0.000000 13 C 2.190990 3.527210 0.000000 14 H 2.511503 4.197381 1.127998 0.000000 15 H 2.500064 4.194734 1.125004 1.803624 0.000000 16 C 3.527210 2.190990 1.521803 2.168067 2.168960 17 H 4.197388 2.511500 2.168067 2.252679 2.888480 18 H 4.194727 2.500068 2.168960 2.888488 2.259657 19 O 4.699107 4.699129 3.598445 2.797297 4.507902 20 C 5.116941 3.842837 3.907532 3.467087 4.931678 21 O 6.079210 3.826540 4.559928 4.203416 5.483498 22 C 3.842827 5.116957 3.436397 2.626589 4.379937 23 O 3.826528 6.079231 3.745624 2.767172 4.475070 16 17 18 19 20 16 C 0.000000 17 H 1.127998 0.000000 18 H 1.125004 1.803624 0.000000 19 O 3.598460 2.797331 4.507926 0.000000 20 C 3.436394 2.626594 4.379941 1.410032 0.000000 21 O 3.745610 2.767156 4.475064 2.240222 1.217108 22 C 3.907556 3.467130 4.931707 1.410032 2.273674 23 O 4.559962 4.203469 5.483537 2.240222 3.403879 21 22 23 21 O 0.000000 22 C 3.403879 0.000000 23 O 4.444366 1.217108 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099238 0.6962105 0.5821770 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3728502968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000064 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.917802559167E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.42D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895310 -0.000000463 0.000484568 2 6 -0.000700140 0.000002895 0.000370885 3 6 -0.000700145 -0.000002887 0.000370887 4 6 -0.000895315 0.000000471 0.000484571 5 1 -0.000089123 0.000000646 0.000050820 6 1 -0.000089123 -0.000000646 0.000050820 7 6 0.001505621 -0.000012397 -0.000900490 8 1 0.000191082 0.000013184 -0.000093939 9 6 0.001505629 0.000012380 -0.000900496 10 1 0.000191082 -0.000013186 -0.000093939 11 1 -0.000060726 -0.000000322 0.000032421 12 1 -0.000060726 0.000000323 0.000032421 13 6 -0.000414548 0.000001926 0.000198204 14 1 -0.000037481 -0.000001469 -0.000007243 15 1 -0.000012269 -0.000000424 0.000024515 16 6 -0.000414548 -0.000001920 0.000198207 17 1 -0.000037481 0.000001470 -0.000007242 18 1 -0.000012270 0.000000424 0.000024515 19 8 -0.000209588 0.000000002 0.000195937 20 6 0.000468497 0.000008033 -0.000246431 21 8 0.000149190 0.000023155 -0.000011280 22 6 0.000468505 -0.000008037 -0.000246438 23 8 0.000149187 -0.000023157 -0.000011273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505629 RMS 0.000394182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.007363960 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.08163 # 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 -2.506644 -0.724063 -0.563303 2 6 0 -1.928358 -1.408931 0.436129 3 6 0 -1.928328 1.408948 0.436162 4 6 0 -2.506630 0.724116 -0.563285 5 1 0 -3.008745 -1.231235 -1.400421 6 1 0 -3.008723 1.231319 -1.400390 7 6 0 0.789520 -0.674549 -1.542437 8 1 0 0.319581 -1.379808 -2.228504 9 6 0 0.789529 0.674552 -1.542435 10 1 0 0.319601 1.379821 -2.228499 11 1 0 -1.933176 2.510414 0.455382 12 1 0 -1.933228 -2.510397 0.455322 13 6 0 -1.247465 0.760887 1.582022 14 1 0 -0.180486 1.126209 1.604357 15 1 0 -1.728805 1.129839 2.529549 16 6 0 -1.247487 -0.760911 1.582007 17 1 0 -0.180518 -1.126264 1.604345 18 1 0 -1.728846 -1.129869 2.529522 19 8 0 2.044048 -0.000011 0.334682 20 6 0 1.578080 -1.136832 -0.357172 21 8 0 1.876438 -2.222167 0.105806 22 6 0 1.578096 1.136819 -0.357167 23 8 0 1.876470 2.222148 0.105814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342506 0.000000 3 C 2.425514 2.817879 0.000000 4 C 1.448179 2.425514 1.342506 0.000000 5 H 1.100043 2.138160 3.392773 2.185479 0.000000 6 H 2.185479 3.392773 2.138160 1.100043 2.462555 7 C 3.438873 3.441061 3.955062 3.712089 3.841469 8 H 3.345211 3.486308 4.464381 3.897039 3.433008 9 C 3.712086 3.955063 3.441066 3.438874 4.251950 10 H 3.897032 4.464381 3.486323 3.345215 4.310593 11 H 3.439248 3.919395 1.101644 2.134805 4.312864 12 H 2.134805 1.101644 3.919395 3.439248 2.497353 13 C 2.897073 2.546526 1.482077 2.487809 3.995701 14 H 3.678759 3.293440 2.121219 3.204886 4.752398 15 H 3.688865 3.296602 2.121315 3.214848 4.759999 16 C 2.487809 1.482077 2.546526 2.897073 3.495442 17 H 3.204891 2.121220 3.293447 3.678767 4.127772 18 H 3.214843 2.121315 3.296595 3.688857 4.134353 19 O 4.694617 4.216083 4.216069 4.694611 5.482446 20 C 4.110697 3.605339 4.405141 4.493380 4.704916 21 O 4.680110 3.904732 5.269761 5.323490 5.207271 22 C 4.493381 4.405154 3.605334 4.110692 5.266419 23 O 5.323492 5.269778 3.904729 4.680102 6.169273 6 7 8 9 10 6 H 0.000000 7 C 4.251959 0.000000 8 H 4.310611 1.090376 0.000000 9 C 3.841469 1.349101 2.216289 0.000000 10 H 3.433009 2.216289 2.759628 1.090377 0.000000 11 H 2.497353 4.642019 5.235646 3.843799 3.681910 12 H 4.312864 3.843792 3.681888 4.642019 5.235639 13 C 3.495442 3.996502 4.643093 3.730821 4.166394 14 H 4.127768 3.753126 4.606627 3.323736 3.873653 15 H 4.134357 5.116527 5.756152 4.809402 5.186278 16 C 3.995701 3.730818 4.166381 3.996514 4.643108 17 H 4.752407 3.323742 3.873644 3.753152 4.606655 18 H 4.759989 4.809401 5.186264 5.116540 5.756165 19 O 5.482439 2.356357 3.383423 2.356357 3.383423 20 C 5.266422 1.496792 2.268202 2.303860 3.379227 21 O 6.169278 2.508629 2.929569 3.505574 4.565855 22 C 4.704907 2.303860 3.379227 1.496792 2.268202 23 O 5.207254 3.505574 4.565855 2.508629 2.929569 11 12 13 14 15 11 H 0.000000 12 H 5.020811 0.000000 13 C 2.190973 3.527183 0.000000 14 H 2.511591 4.197295 1.128008 0.000000 15 H 2.499984 4.194702 1.124998 1.803686 0.000000 16 C 3.527183 2.190973 1.521798 2.167997 2.168972 17 H 4.197303 2.511587 2.167997 2.252473 2.888459 18 H 4.194695 2.499988 2.168973 2.888466 2.259708 19 O 4.704797 4.704818 3.601233 2.798034 4.508705 20 C 5.127530 3.856956 3.917334 3.472967 4.940287 21 O 6.085448 3.836508 4.564712 4.205735 5.487098 22 C 3.856946 5.127545 3.447546 2.634445 4.389621 23 O 3.836496 6.085470 3.751459 2.770881 4.479468 16 17 18 19 20 16 C 0.000000 17 H 1.128008 0.000000 18 H 1.124998 1.803686 0.000000 19 O 3.601248 2.798068 4.508728 0.000000 20 C 3.447543 2.634450 4.389625 1.410017 0.000000 21 O 3.751445 2.770865 4.479463 2.240191 1.217094 22 C 3.917358 3.473010 4.940316 1.410017 2.273651 23 O 4.564745 4.205789 5.487138 2.240191 3.403842 21 22 23 21 O 0.000000 22 C 3.403842 0.000000 23 O 4.444315 1.217094 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084450 0.6916499 0.5793963 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9140753971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000049 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.920392153345E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.32D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.36D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862919 -0.000001052 0.000467513 2 6 -0.000654158 0.000003477 0.000344345 3 6 -0.000654163 -0.000003471 0.000344348 4 6 -0.000862922 0.000001060 0.000467514 5 1 -0.000086774 0.000000729 0.000050043 6 1 -0.000086775 -0.000000728 0.000050043 7 6 0.001440539 -0.000012417 -0.000844808 8 1 0.000183305 0.000013331 -0.000086680 9 6 0.001440531 0.000012401 -0.000844802 10 1 0.000183304 -0.000013334 -0.000086679 11 1 -0.000056164 -0.000000320 0.000029844 12 1 -0.000056164 0.000000320 0.000029844 13 6 -0.000368780 0.000002111 0.000171131 14 1 -0.000033927 -0.000001405 -0.000009195 15 1 -0.000008549 -0.000000538 0.000021841 16 6 -0.000368781 -0.000002106 0.000171134 17 1 -0.000033927 0.000001405 -0.000009194 18 1 -0.000008551 0.000000538 0.000021842 19 8 -0.000226335 0.000000002 0.000185856 20 6 0.000437653 0.000007960 -0.000230607 21 8 0.000122950 0.000023589 -0.000006364 22 6 0.000437644 -0.000007966 -0.000230597 23 8 0.000122958 -0.000023589 -0.000006372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440539 RMS 0.000373954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.007885864 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.34697 # 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 -2.517347 -0.724054 -0.557521 2 6 0 -1.936357 -1.408918 0.440316 3 6 0 -1.936328 1.408936 0.440350 4 6 0 -2.517333 0.724107 -0.557503 5 1 0 -3.021792 -1.231214 -1.393229 6 1 0 -3.021771 1.231298 -1.393198 7 6 0 0.807078 -0.674534 -1.553126 8 1 0 0.344617 -1.379864 -2.244189 9 6 0 0.807087 0.674537 -1.553124 10 1 0 0.344637 1.379876 -2.244183 11 1 0 -1.941320 2.510388 0.459685 12 1 0 -1.941372 -2.510371 0.459624 13 6 0 -1.251856 0.760885 1.584036 14 1 0 -0.184768 1.126114 1.602816 15 1 0 -1.730079 1.129859 2.533127 16 6 0 -1.251878 -0.760909 1.584022 17 1 0 -0.184800 -1.126169 1.602805 18 1 0 -1.730121 -1.129888 2.533100 19 8 0 2.042158 -0.000011 0.336875 20 6 0 1.583520 -1.136821 -0.359849 21 8 0 1.877562 -2.222143 0.105882 22 6 0 1.583537 1.136809 -0.359844 23 8 0 1.877594 2.222125 0.105890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342485 0.000000 3 C 2.425484 2.817854 0.000000 4 C 1.448161 2.425484 1.342485 0.000000 5 H 1.100039 2.138139 3.392733 2.185451 0.000000 6 H 2.185451 3.392733 2.138139 1.100039 2.462511 7 C 3.470660 3.469808 3.980083 3.741546 3.872429 8 H 3.386115 3.522819 4.492979 3.932221 3.475477 9 C 3.741543 3.980085 3.469813 3.470661 4.279927 10 H 3.932213 4.492977 3.522834 3.386118 4.344509 11 H 3.439204 3.919357 1.101633 2.134774 4.312806 12 H 2.134774 1.101633 3.919357 3.439204 2.497322 13 C 2.897029 2.546504 1.482056 2.487765 3.995653 14 H 3.678465 3.293305 2.121150 3.204598 4.752051 15 H 3.689022 3.296634 2.121353 3.215026 4.760195 16 C 2.487765 1.482056 2.546504 2.897029 3.495398 17 H 3.204602 2.121150 3.293312 3.678472 4.127442 18 H 3.215022 2.121352 3.296627 3.689014 4.134579 19 O 4.702475 4.221884 4.221870 4.702469 5.491149 20 C 4.126326 3.619923 4.417072 4.507673 4.720772 21 O 4.690373 3.913970 5.276586 5.332501 5.218520 22 C 4.507675 4.417085 3.619918 4.126321 5.280575 23 O 5.332503 5.276603 3.913967 4.690366 6.178745 6 7 8 9 10 6 H 0.000000 7 C 4.279936 0.000000 8 H 4.344527 1.090379 0.000000 9 C 3.872429 1.349072 2.216306 0.000000 10 H 3.475478 2.216306 2.759740 1.090379 0.000000 11 H 2.497322 4.663564 5.260276 3.869818 3.716795 12 H 4.312806 3.869811 3.716772 4.663563 5.260269 13 C 3.495398 4.017639 4.667637 3.753462 4.193710 14 H 4.127438 3.766439 4.621647 3.338811 3.891539 15 H 4.134583 5.137165 5.781506 4.831353 5.214369 16 C 3.995653 3.753459 4.193697 4.017652 4.667652 17 H 4.752060 3.338817 3.891530 3.766466 4.621675 18 H 4.760186 4.831353 5.214356 5.137178 5.781520 19 O 5.491142 2.356377 3.383420 2.356377 3.383420 20 C 5.280578 1.496825 2.268191 2.303861 3.379248 21 O 6.178750 2.508653 2.929537 3.505563 4.565874 22 C 4.720763 2.303861 3.379248 1.496825 2.268191 23 O 5.218503 3.505563 4.565874 2.508653 2.929537 11 12 13 14 15 11 H 0.000000 12 H 5.020759 0.000000 13 C 2.190956 3.527158 0.000000 14 H 2.511661 4.197210 1.128017 0.000000 15 H 2.499929 4.194678 1.124994 1.803740 0.000000 16 C 3.527158 2.190956 1.521794 2.167933 2.168981 17 H 4.197217 2.511657 2.167933 2.252283 2.888433 18 H 4.194671 2.499932 2.168981 2.888440 2.259747 19 O 4.710126 4.710147 3.603457 2.798207 4.508869 20 C 5.137925 3.870793 3.926747 3.478473 4.948443 21 O 6.091460 3.846098 4.569098 4.207713 5.490219 22 C 3.870784 5.137940 3.458243 2.641790 4.398793 23 O 3.846086 6.091482 3.756807 2.774053 4.483284 16 17 18 19 20 16 C 0.000000 17 H 1.128017 0.000000 18 H 1.124994 1.803740 0.000000 19 O 3.603472 2.798241 4.508893 0.000000 20 C 3.458240 2.641795 4.398797 1.410004 0.000000 21 O 3.756794 2.774036 4.483278 2.240161 1.217082 22 C 3.926770 3.478517 4.948471 1.410004 2.273630 23 O 4.569131 4.207766 5.490259 2.240161 3.403808 21 22 23 21 O 0.000000 22 C 3.403808 0.000000 23 O 4.444268 1.217082 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070394 0.6871864 0.5766494 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4661550834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000034 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.922847064971E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.30D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.49D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=1.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828185 -0.000001630 0.000449590 2 6 -0.000610455 0.000004059 0.000319411 3 6 -0.000610458 -0.000004052 0.000319412 4 6 -0.000828189 0.000001637 0.000449592 5 1 -0.000084018 0.000000818 0.000049079 6 1 -0.000084019 -0.000000818 0.000049080 7 6 0.001374886 -0.000012416 -0.000789931 8 1 0.000175467 0.000013447 -0.000079576 9 6 0.001374898 0.000012400 -0.000789939 10 1 0.000175467 -0.000013448 -0.000079578 11 1 -0.000051971 -0.000000330 0.000027498 12 1 -0.000051970 0.000000330 0.000027497 13 6 -0.000326667 0.000002316 0.000146361 14 1 -0.000030710 -0.000001367 -0.000010924 15 1 -0.000005154 -0.000000642 0.000019309 16 6 -0.000326669 -0.000002311 0.000146365 17 1 -0.000030710 0.000001368 -0.000010923 18 1 -0.000005155 0.000000642 0.000019310 19 8 -0.000239427 0.000000001 0.000174224 20 6 0.000407875 0.000007862 -0.000215491 21 8 0.000098643 0.000024052 -0.000002435 22 6 0.000407888 -0.000007864 -0.000215504 23 8 0.000098636 -0.000024054 -0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374898 RMS 0.000354027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 39 Maximum DWI gradient std dev = 0.008452319 at pt 72 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.61230 # 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 -2.528190 -0.724045 -0.551660 2 6 0 -1.944241 -1.408906 0.444424 3 6 0 -1.944211 1.408923 0.444458 4 6 0 -2.528176 0.724099 -0.551642 5 1 0 -3.035150 -1.231194 -1.385846 6 1 0 -3.035128 1.231278 -1.385814 7 6 0 0.824753 -0.674522 -1.563717 8 1 0 0.369837 -1.379913 -2.259710 9 6 0 0.824763 0.674524 -1.563714 10 1 0 0.369857 1.379925 -2.259705 11 1 0 -1.949286 2.510363 0.463877 12 1 0 -1.949338 -2.510346 0.463816 13 6 0 -1.255956 0.760882 1.585852 14 1 0 -0.188771 1.126026 1.600942 15 1 0 -1.730926 1.129873 2.536564 16 6 0 -1.255978 -0.760907 1.585837 17 1 0 -0.188804 -1.126080 1.600931 18 1 0 -1.730967 -1.129903 2.536537 19 8 0 2.040051 -0.000011 0.339092 20 6 0 1.588880 -1.136813 -0.362480 21 8 0 1.878518 -2.222121 0.106002 22 6 0 1.588897 1.136800 -0.362476 23 8 0 1.878550 2.222103 0.106010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342466 0.000000 3 C 2.425456 2.817829 0.000000 4 C 1.448143 2.425456 1.342466 0.000000 5 H 1.100034 2.138119 3.392695 2.185426 0.000000 6 H 2.185426 3.392695 2.138119 1.100034 2.462472 7 C 3.502704 3.498468 4.005080 3.771282 3.903892 8 H 3.427267 3.559233 4.521609 3.967725 3.518478 9 C 3.771279 4.005082 3.498473 3.502706 4.308402 10 H 3.967718 4.521608 3.559248 3.427270 4.379000 11 H 3.439163 3.919321 1.101623 2.134744 4.312751 12 H 2.134744 1.101623 3.919321 3.439163 2.497292 13 C 2.896989 2.546482 1.482036 2.487725 3.995608 14 H 3.678225 3.293187 2.121098 3.204368 4.751764 15 H 3.689142 3.296657 2.121383 3.215163 4.760351 16 C 2.487725 1.482036 2.546482 2.896989 3.495358 17 H 3.204373 2.121098 3.293194 3.678232 4.127175 18 H 3.215158 2.121383 3.296650 3.689134 4.134760 19 O 4.710253 4.227370 4.227356 4.710248 5.499899 20 C 4.142033 3.634291 4.428843 4.522049 4.736860 21 O 4.700620 3.922924 5.283208 5.341503 5.229883 22 C 4.522050 4.428856 3.634287 4.142028 5.294950 23 O 5.341505 5.283226 3.922921 4.700613 6.188323 6 7 8 9 10 6 H 0.000000 7 C 4.308411 0.000000 8 H 4.379018 1.090382 0.000000 9 C 3.903893 1.349046 2.216322 0.000000 10 H 3.518480 2.216322 2.759839 1.090382 0.000000 11 H 2.497292 4.685074 5.284933 3.895739 3.751561 12 H 4.312751 3.895731 3.751539 4.685074 5.284926 13 C 3.495358 4.038504 4.691967 3.775793 4.220757 14 H 4.127171 3.779454 4.636422 3.353529 3.909109 15 H 4.134764 5.157483 5.806589 4.852954 5.242138 16 C 3.995608 3.775790 4.220744 4.038517 4.691982 17 H 4.751773 3.353535 3.909100 3.779481 4.636451 18 H 4.760341 4.852954 5.242125 5.157497 5.806603 19 O 5.499892 2.356394 3.383418 2.356394 3.383418 20 C 5.294952 1.496855 2.268182 2.303862 3.379268 21 O 6.188328 2.508674 2.929510 3.505554 4.565892 22 C 4.736851 2.303862 3.379268 1.496855 2.268182 23 O 5.229867 3.505554 4.565892 2.508674 2.929510 11 12 13 14 15 11 H 0.000000 12 H 5.020710 0.000000 13 C 2.190940 3.527135 0.000000 14 H 2.511717 4.197124 1.128025 0.000000 15 H 2.499893 4.194661 1.124991 1.803786 0.000000 16 C 3.527135 2.190940 1.521789 2.167872 2.168987 17 H 4.197132 2.511713 2.167872 2.252106 2.888404 18 H 4.194654 2.499897 2.168987 2.888411 2.259776 19 O 4.715121 4.715142 3.605139 2.797834 4.508413 20 C 5.148144 3.884373 3.935776 3.483606 4.956151 21 O 6.097259 3.855332 4.573094 4.209349 5.492866 22 C 3.884363 5.148159 3.468498 2.648628 4.407460 23 O 3.855321 6.097280 3.761678 2.776693 4.486521 16 17 18 19 20 16 C 0.000000 17 H 1.128025 0.000000 18 H 1.124991 1.803786 0.000000 19 O 3.605155 2.797868 4.508437 0.000000 20 C 3.468496 2.648633 4.407464 1.409991 0.000000 21 O 3.761665 2.776677 4.486516 2.240133 1.217070 22 C 3.935800 3.483649 4.956179 1.409991 2.273612 23 O 4.573128 4.209402 5.492906 2.240133 3.403778 21 22 23 21 O 0.000000 22 C 3.403778 0.000000 23 O 4.444224 1.217070 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057068 0.6828182 0.5739362 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0290036455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000019 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925169342427E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791732 -0.000002192 0.000431056 2 6 -0.000568797 0.000004640 0.000295897 3 6 -0.000568802 -0.000004634 0.000295900 4 6 -0.000791735 0.000002200 0.000431058 5 1 -0.000080935 0.000000914 0.000047967 6 1 -0.000080935 -0.000000913 0.000047968 7 6 0.001309006 -0.000012402 -0.000736107 8 1 0.000167620 0.000013542 -0.000072651 9 6 0.001308990 0.000012387 -0.000736096 10 1 0.000167619 -0.000013545 -0.000072649 11 1 -0.000048072 -0.000000350 0.000025336 12 1 -0.000048072 0.000000351 0.000025335 13 6 -0.000287931 0.000002538 0.000123700 14 1 -0.000027808 -0.000001349 -0.000012433 15 1 -0.000002073 -0.000000742 0.000016902 16 6 -0.000287932 -0.000002534 0.000123704 17 1 -0.000027807 0.000001349 -0.000012432 18 1 -0.000002074 0.000000741 0.000016903 19 8 -0.000249249 0.000000004 0.000161474 20 6 0.000379168 0.000007720 -0.000201082 21 8 0.000076191 0.000024552 0.000000663 22 6 0.000379156 -0.000007727 -0.000201069 23 8 0.000076204 -0.000024552 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309006 RMS 0.000334439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.009078254 at pt 72 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.87764 # 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 -2.539158 -0.724037 -0.545724 2 6 0 -1.952013 -1.408894 0.448458 3 6 0 -1.951983 1.408911 0.448491 4 6 0 -2.539144 0.724090 -0.545706 5 1 0 -3.048792 -1.231177 -1.378279 6 1 0 -3.048771 1.231261 -1.378247 7 6 0 0.842541 -0.674510 -1.574203 8 1 0 0.395236 -1.379958 -2.275062 9 6 0 0.842551 0.674513 -1.574200 10 1 0 0.395256 1.379970 -2.275056 11 1 0 -1.957091 2.510340 0.467968 12 1 0 -1.957142 -2.510323 0.467907 13 6 0 -1.259770 0.760880 1.587471 14 1 0 -0.192503 1.125942 1.598731 15 1 0 -1.731346 1.129884 2.539863 16 6 0 -1.259792 -0.760904 1.587456 17 1 0 -0.192535 -1.125997 1.598720 18 1 0 -1.731388 -1.129913 2.539836 19 8 0 2.037735 -0.000011 0.341321 20 6 0 1.594159 -1.136805 -0.365066 21 8 0 1.879304 -2.222101 0.106165 22 6 0 1.594176 1.136792 -0.365062 23 8 0 1.879336 2.222082 0.106173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342448 0.000000 3 C 2.425429 2.817805 0.000000 4 C 1.448127 2.425429 1.342448 0.000000 5 H 1.100030 2.138101 3.392660 2.185403 0.000000 6 H 2.185403 3.392660 2.138101 1.100030 2.462438 7 C 3.534983 3.527039 4.030050 3.801274 3.935828 8 H 3.468646 3.595549 4.550271 4.003533 3.561978 9 C 3.801270 4.030051 3.527044 3.534984 4.337348 10 H 4.003525 4.550270 3.595564 3.468649 4.414041 11 H 3.439123 3.919286 1.101613 2.134715 4.312701 12 H 2.134715 1.101613 3.919286 3.439123 2.497262 13 C 2.896952 2.546462 1.482018 2.487689 3.995568 14 H 3.678030 3.293083 2.121060 3.204188 4.751525 15 H 3.689231 3.296674 2.121408 3.215267 4.760473 16 C 2.487689 1.482018 2.546462 2.896952 3.495320 17 H 3.204193 2.121060 3.293090 3.678038 4.126959 18 H 3.215262 2.121407 3.296667 3.689224 4.134904 19 O 4.717945 4.232554 4.232540 4.717940 5.508679 20 C 4.157803 3.648450 4.440458 4.536491 4.753157 21 O 4.710834 3.931597 5.289630 5.350482 5.241339 22 C 4.536493 4.440471 3.648446 4.157798 5.309523 23 O 5.350483 5.289648 3.931594 4.710827 6.197987 6 7 8 9 10 6 H 0.000000 7 C 4.337358 0.000000 8 H 4.414060 1.090386 0.000000 9 C 3.935829 1.349023 2.216337 0.000000 10 H 3.561980 2.216337 2.759927 1.090386 0.000000 11 H 2.497262 4.706557 5.309621 3.921569 3.786219 12 H 4.312701 3.921562 3.786197 4.706555 5.309614 13 C 3.495320 4.059093 4.716078 3.797812 4.247528 14 H 4.126955 3.792157 4.650940 3.367880 3.926350 15 H 4.134909 5.177477 5.831394 4.874199 5.269575 16 C 3.995568 3.797809 4.247516 4.059105 4.716092 17 H 4.751535 3.367887 3.926342 3.792184 4.650969 18 H 4.760464 4.874199 5.269563 5.177491 5.831408 19 O 5.508673 2.356410 3.383418 2.356410 3.383418 20 C 5.309526 1.496882 2.268176 2.303865 3.379288 21 O 6.197992 2.508694 2.929488 3.505546 4.565909 22 C 4.753148 2.303865 3.379288 1.496882 2.268176 23 O 5.241323 3.505546 4.565909 2.508694 2.929488 11 12 13 14 15 11 H 0.000000 12 H 5.020663 0.000000 13 C 2.190926 3.527112 0.000000 14 H 2.511763 4.197040 1.128032 0.000000 15 H 2.499874 4.194650 1.124988 1.803825 0.000000 16 C 3.527112 2.190925 1.521784 2.167815 2.168991 17 H 4.197047 2.511760 2.167815 2.251939 2.888371 18 H 4.194642 2.499877 2.168991 2.888379 2.259797 19 O 4.719802 4.719823 3.606297 2.796928 4.507351 20 C 5.158196 3.897710 3.944429 3.488364 4.963414 21 O 6.102853 3.864227 4.576704 4.210645 5.495041 22 C 3.897700 5.158212 3.478318 2.654962 4.415624 23 O 3.864215 6.102874 3.766078 2.778807 4.489184 16 17 18 19 20 16 C 0.000000 17 H 1.128032 0.000000 18 H 1.124988 1.803825 0.000000 19 O 3.606312 2.796962 4.507375 0.000000 20 C 3.478316 2.654967 4.415628 1.409980 0.000000 21 O 3.766064 2.778791 4.489179 2.240107 1.217059 22 C 3.944453 3.488408 4.963442 1.409980 2.273597 23 O 4.576738 4.210698 5.495081 2.240107 3.403750 21 22 23 21 O 0.000000 22 C 3.403750 0.000000 23 O 4.444183 1.217059 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044477 0.6785442 0.5712566 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6025680055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000004 0.000000 -0.000050 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.927361392580E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.47D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754116 -0.000002737 0.000412145 2 6 -0.000529047 0.000005225 0.000273682 3 6 -0.000529050 -0.000005220 0.000273684 4 6 -0.000754120 0.000002743 0.000412147 5 1 -0.000077614 0.000001014 0.000046751 6 1 -0.000077616 -0.000001014 0.000046752 7 6 0.001243234 -0.000012393 -0.000683559 8 1 0.000159816 0.000013631 -0.000065917 9 6 0.001243254 0.000012378 -0.000683572 10 1 0.000159818 -0.000013631 -0.000065920 11 1 -0.000044442 -0.000000377 0.000023336 12 1 -0.000044442 0.000000377 0.000023336 13 6 -0.000252314 0.000002778 0.000102972 14 1 -0.000025194 -0.000001351 -0.000013724 15 1 0.000000705 -0.000000835 0.000014605 16 6 -0.000252316 -0.000002773 0.000102976 17 1 -0.000025193 0.000001351 -0.000013723 18 1 0.000000704 0.000000835 0.000014605 19 8 -0.000256206 0.000000001 0.000147989 20 6 0.000351505 0.000007565 -0.000187299 21 8 0.000055561 0.000025073 0.000003017 22 6 0.000351517 -0.000007568 -0.000187311 23 8 0.000055555 -0.000025073 0.000003026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243254 RMS 0.000315253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.009771188 at pt 72 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.14297 # 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 -2.550237 -0.724029 -0.539718 2 6 0 -1.959677 -1.408882 0.452420 3 6 0 -1.959647 1.408899 0.452454 4 6 0 -2.550223 0.724083 -0.539700 5 1 0 -3.062700 -1.231161 -1.370533 6 1 0 -3.062679 1.231245 -1.370501 7 6 0 0.860437 -0.674501 -1.584577 8 1 0 0.420813 -1.379998 -2.290236 9 6 0 0.860447 0.674503 -1.584574 10 1 0 0.420833 1.380009 -2.290230 11 1 0 -1.964747 2.510318 0.471967 12 1 0 -1.964798 -2.510301 0.471906 13 6 0 -1.263303 0.760878 1.588895 14 1 0 -0.195967 1.125863 1.596180 15 1 0 -1.731341 1.129891 2.543025 16 6 0 -1.263324 -0.760902 1.588880 17 1 0 -0.196000 -1.125918 1.596169 18 1 0 -1.731383 -1.129921 2.542998 19 8 0 2.035215 -0.000011 0.343556 20 6 0 1.599355 -1.136798 -0.367608 21 8 0 1.879917 -2.222082 0.106367 22 6 0 1.599372 1.136785 -0.367604 23 8 0 1.879949 2.222063 0.106375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342431 0.000000 3 C 2.425404 2.817781 0.000000 4 C 1.448112 2.425404 1.342431 0.000000 5 H 1.100026 2.138084 3.392628 2.185382 0.000000 6 H 2.185382 3.392628 2.138084 1.100026 2.462407 7 C 3.567476 3.555520 4.054988 3.831502 3.968210 8 H 3.510235 3.631767 4.578961 4.039627 3.605949 9 C 3.831499 4.054990 3.555525 3.567477 4.366744 10 H 4.039620 4.578960 3.631782 3.510238 4.449613 11 H 3.439085 3.919252 1.101604 2.134687 4.312653 12 H 2.134687 1.101604 3.919252 3.439085 2.497233 13 C 2.896919 2.546442 1.482001 2.487656 3.995531 14 H 3.677872 3.292991 2.121034 3.204049 4.751327 15 H 3.689297 3.296685 2.121428 3.215344 4.760570 16 C 2.487656 1.482001 2.546442 2.896919 3.495286 17 H 3.204054 2.121035 3.292998 3.677880 4.126787 18 H 3.215339 2.121427 3.296678 3.689289 4.135019 19 O 4.725542 4.237444 4.237430 4.725536 5.517479 20 C 4.173621 3.662402 4.451918 4.550988 4.769646 21 O 4.721001 3.939991 5.295852 5.359424 5.252868 22 C 4.550990 4.451931 3.662398 4.173617 5.324280 23 O 5.359426 5.295870 3.939988 4.720994 6.207721 6 7 8 9 10 6 H 0.000000 7 C 4.366753 0.000000 8 H 4.449631 1.090390 0.000000 9 C 3.968212 1.349004 2.216350 0.000000 10 H 3.605952 2.216350 2.760007 1.090390 0.000000 11 H 2.497233 4.728013 5.334343 3.947316 3.820776 12 H 4.312653 3.947308 3.820753 4.728012 5.334337 13 C 3.495286 4.079400 4.739963 3.819513 4.274020 14 H 4.126783 3.804539 4.665188 3.381854 3.943250 15 H 4.135023 5.197138 5.855913 4.895081 5.296675 16 C 3.995531 3.819510 4.274007 4.079412 4.739977 17 H 4.751337 3.381860 3.943242 3.804566 4.665218 18 H 4.760560 4.895081 5.296663 5.197152 5.855927 19 O 5.517473 2.356424 3.383418 2.356424 3.383418 20 C 5.324283 1.496907 2.268172 2.303867 3.379306 21 O 6.207726 2.508712 2.929470 3.505539 4.565924 22 C 4.769637 2.303867 3.379306 1.496907 2.268172 23 O 5.252852 3.505539 4.565924 2.508712 2.929470 11 12 13 14 15 11 H 0.000000 12 H 5.020619 0.000000 13 C 2.190911 3.527091 0.000000 14 H 2.511802 4.196957 1.128039 0.000000 15 H 2.499867 4.194644 1.124987 1.803858 0.000000 16 C 3.527091 2.190911 1.521780 2.167761 2.168993 17 H 4.196964 2.511798 2.167761 2.251782 2.888336 18 H 4.194636 2.499871 2.168993 2.888344 2.259812 19 O 4.724186 4.724207 3.606943 2.795502 4.505695 20 C 5.168091 3.910816 3.952706 3.492747 4.970231 21 O 6.108249 3.872792 4.579930 4.211600 5.496745 22 C 3.910807 5.168106 3.487707 2.660791 4.423285 23 O 3.872781 6.108270 3.770008 2.780395 4.491271 16 17 18 19 20 16 C 0.000000 17 H 1.128039 0.000000 18 H 1.124987 1.803858 0.000000 19 O 3.606959 2.795537 4.505719 0.000000 20 C 3.487704 2.660796 4.423290 1.409969 0.000000 21 O 3.769994 2.780380 4.491266 2.240084 1.217049 22 C 3.952730 3.492791 4.970260 1.409969 2.273584 23 O 4.579964 4.211653 5.496785 2.240084 3.403725 21 22 23 21 O 0.000000 22 C 3.403725 0.000000 23 O 4.444145 1.217049 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032624 0.6743632 0.5686110 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1868364873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000011 0.000000 -0.000054 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.929426127558E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.46D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715923 -0.000003268 0.000393125 2 6 -0.000491111 0.000005820 0.000252666 3 6 -0.000491116 -0.000005814 0.000252668 4 6 -0.000715926 0.000003275 0.000393127 5 1 -0.000074112 0.000001122 0.000045457 6 1 -0.000074112 -0.000001121 0.000045457 7 6 0.001178077 -0.000012386 -0.000632605 8 1 0.000152115 0.000013717 -0.000059405 9 6 0.001178056 0.000012374 -0.000632591 10 1 0.000152113 -0.000013720 -0.000059402 11 1 -0.000041029 -0.000000409 0.000021472 12 1 -0.000041029 0.000000409 0.000021472 13 6 -0.000219611 0.000003028 0.000084035 14 1 -0.000022854 -0.000001362 -0.000014814 15 1 0.000003202 -0.000000929 0.000012410 16 6 -0.000219614 -0.000003024 0.000084039 17 1 -0.000022853 0.000001363 -0.000014813 18 1 0.000003200 0.000000929 0.000012410 19 8 -0.000260681 0.000000003 0.000134108 20 6 0.000324952 0.000007374 -0.000174183 21 8 0.000036651 0.000025626 0.000004774 22 6 0.000324943 -0.000007379 -0.000174170 23 8 0.000036662 -0.000025627 0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178077 RMS 0.000296555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.010544968 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.40831 # 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 -2.561417 -0.724022 -0.533641 2 6 0 -1.967235 -1.408870 0.456314 3 6 0 -1.967206 1.408888 0.456348 4 6 0 -2.561403 0.724076 -0.533623 5 1 0 -3.076857 -1.231147 -1.362612 6 1 0 -3.076836 1.231232 -1.362579 7 6 0 0.878437 -0.674492 -1.594833 8 1 0 0.446568 -1.380034 -2.305227 9 6 0 0.878447 0.674494 -1.594831 10 1 0 0.446587 1.380045 -2.305221 11 1 0 -1.972261 2.510298 0.475881 12 1 0 -1.972312 -2.510280 0.475819 13 6 0 -1.266557 0.760876 1.590124 14 1 0 -0.199168 1.125788 1.593284 15 1 0 -1.730909 1.129897 2.546049 16 6 0 -1.266578 -0.760900 1.590109 17 1 0 -0.199201 -1.125843 1.593273 18 1 0 -1.730951 -1.129926 2.546023 19 8 0 2.032497 -0.000011 0.345789 20 6 0 1.604466 -1.136793 -0.370105 21 8 0 1.880354 -2.222064 0.106608 22 6 0 1.604483 1.136780 -0.370100 23 8 0 1.880386 2.222045 0.106616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342416 0.000000 3 C 2.425380 2.817758 0.000000 4 C 1.448098 2.425380 1.342416 0.000000 5 H 1.100021 2.138069 3.392599 2.185363 0.000000 6 H 2.185363 3.392599 2.138069 1.100021 2.462379 7 C 3.600164 3.583904 4.079890 3.861950 4.001018 8 H 3.552019 3.667886 4.607676 4.075996 3.650372 9 C 3.861947 4.079891 3.583909 3.600165 4.396570 10 H 4.075989 4.607675 3.667900 3.552022 4.485700 11 H 3.439049 3.919220 1.101594 2.134660 4.312609 12 H 2.134660 1.101594 3.919220 3.439049 2.497205 13 C 2.896888 2.546423 1.481984 2.487626 3.995496 14 H 3.677747 3.292910 2.121020 3.203944 4.751164 15 H 3.689343 3.296692 2.121444 3.215399 4.760644 16 C 2.487626 1.481984 2.546423 2.896888 3.495254 17 H 3.203949 2.121020 3.292917 3.677756 4.126652 18 H 3.215394 2.121443 3.296685 3.689335 4.135110 19 O 4.733037 4.242047 4.242033 4.733031 5.526285 20 C 4.189476 3.676146 4.463222 4.565527 4.786310 21 O 4.731107 3.948103 5.301872 5.368318 5.264453 22 C 4.565528 4.463235 3.676142 4.189471 5.339204 23 O 5.368320 5.301889 3.948101 4.731100 6.217510 6 7 8 9 10 6 H 0.000000 7 C 4.396580 0.000000 8 H 4.485718 1.090394 0.000000 9 C 4.001020 1.348986 2.216364 0.000000 10 H 3.650374 2.216364 2.760079 1.090394 0.000000 11 H 2.497205 4.749444 5.359101 3.972978 3.855233 12 H 4.312609 3.972970 3.855211 4.749443 5.359094 13 C 3.495254 4.099418 4.763617 3.840890 4.300226 14 H 4.126647 3.816587 4.679156 3.395438 3.959797 15 H 4.135114 5.216456 5.880139 4.915589 5.323428 16 C 3.995496 3.840888 4.300214 4.099431 4.763631 17 H 4.751174 3.395445 3.959790 3.816614 4.679185 18 H 4.760635 4.915589 5.323417 5.216470 5.880153 19 O 5.526279 2.356436 3.383418 2.356436 3.383418 20 C 5.339208 1.496930 2.268169 2.303870 3.379324 21 O 6.217515 2.508728 2.929454 3.505533 4.565938 22 C 4.786301 2.303870 3.379324 1.496930 2.268169 23 O 5.264437 3.505533 4.565938 2.508728 2.929454 11 12 13 14 15 11 H 0.000000 12 H 5.020578 0.000000 13 C 2.190898 3.527070 0.000000 14 H 2.511835 4.196875 1.128046 0.000000 15 H 2.499871 4.194641 1.124986 1.803887 0.000000 16 C 3.527070 2.190898 1.521775 2.167710 2.168994 17 H 4.196883 2.511831 2.167709 2.251631 2.888299 18 H 4.194633 2.499875 2.168994 2.888307 2.259823 19 O 4.728283 4.728304 3.607086 2.793564 4.503450 20 C 5.177831 3.923697 3.960608 3.496751 4.976601 21 O 6.113448 3.881033 4.582771 4.212212 5.497975 22 C 3.923688 5.177846 3.496663 2.666113 4.430442 23 O 3.881022 6.113469 3.773468 2.781458 4.492780 16 17 18 19 20 16 C 0.000000 17 H 1.128046 0.000000 18 H 1.124986 1.803887 0.000000 19 O 3.607102 2.793598 4.503474 0.000000 20 C 3.496660 2.666119 4.430446 1.409960 0.000000 21 O 3.773454 2.781443 4.492776 2.240061 1.217038 22 C 3.960631 3.496794 4.976630 1.409960 2.273572 23 O 4.582805 4.212266 5.498016 2.240062 3.403702 21 22 23 21 O 0.000000 22 C 3.403702 0.000000 23 O 4.444109 1.217038 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021517 0.6702748 0.5659999 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7818446356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000026 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.931367037483E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.10D-08 Max=7.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.45D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677612 -0.000003797 0.000374207 2 6 -0.000454982 0.000006429 0.000232794 3 6 -0.000454985 -0.000006424 0.000232796 4 6 -0.000677616 0.000003803 0.000374209 5 1 -0.000070500 0.000001236 0.000044127 6 1 -0.000070501 -0.000001235 0.000044128 7 6 0.001113910 -0.000012401 -0.000583445 8 1 0.000144556 0.000013813 -0.000053123 9 6 0.001113930 0.000012386 -0.000583458 10 1 0.000144558 -0.000013813 -0.000053127 11 1 -0.000037826 -0.000000445 0.000019736 12 1 -0.000037826 0.000000446 0.000019735 13 6 -0.000189628 0.000003296 0.000066755 14 1 -0.000020766 -0.000001389 -0.000015714 15 1 0.000005433 -0.000001022 0.000010309 16 6 -0.000189630 -0.000003292 0.000066759 17 1 -0.000020766 0.000001389 -0.000015713 18 1 0.000005432 0.000001022 0.000010309 19 8 -0.000263061 0.000000001 0.000120126 20 6 0.000299524 0.000007171 -0.000161693 21 8 0.000019413 0.000026203 0.000005991 22 6 0.000299534 -0.000007173 -0.000161707 23 8 0.000019408 -0.000026202 0.000006002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113930 RMS 0.000278431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.011404714 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.67365 # 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 -2.572688 -0.724015 -0.527496 2 6 0 -1.974686 -1.408859 0.460140 3 6 0 -1.974657 1.408877 0.460174 4 6 0 -2.572675 0.724069 -0.527478 5 1 0 -3.091251 -1.231135 -1.354515 6 1 0 -3.091230 1.231219 -1.354483 7 6 0 0.896536 -0.674485 -1.604966 8 1 0 0.472499 -1.380067 -2.320029 9 6 0 0.896546 0.674487 -1.604964 10 1 0 0.472519 1.380077 -2.320024 11 1 0 -1.979638 2.510278 0.479711 12 1 0 -1.979689 -2.510261 0.479650 13 6 0 -1.269532 0.760874 1.591157 14 1 0 -0.202108 1.125716 1.590039 15 1 0 -1.730047 1.129900 2.548934 16 6 0 -1.269554 -0.760898 1.591142 17 1 0 -0.202140 -1.125770 1.590029 18 1 0 -1.730089 -1.129929 2.548907 19 8 0 2.029584 -0.000011 0.348014 20 6 0 1.609489 -1.136788 -0.372556 21 8 0 1.880611 -2.222048 0.106884 22 6 0 1.609506 1.136775 -0.372552 23 8 0 1.880643 2.222029 0.106892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342402 0.000000 3 C 2.425358 2.817737 0.000000 4 C 1.448084 2.425358 1.342402 0.000000 5 H 1.100017 2.138055 3.392572 2.185345 0.000000 6 H 2.185345 3.392572 2.138055 1.100017 2.462354 7 C 3.633031 3.612186 4.104747 3.892603 4.034233 8 H 3.593988 3.703902 4.636411 4.112628 3.695229 9 C 3.892600 4.104749 3.612192 3.633033 4.426809 10 H 4.112621 4.636410 3.703917 3.593992 4.522289 11 H 3.439016 3.919189 1.101585 2.134634 4.312568 12 H 2.134634 1.101585 3.919189 3.439016 2.497178 13 C 2.896860 2.546406 1.481969 2.487599 3.995465 14 H 3.677651 3.292837 2.121015 3.203870 4.751031 15 H 3.689372 3.296696 2.121457 3.215436 4.760701 16 C 2.487599 1.481969 2.546406 2.896860 3.495225 17 H 3.203876 2.121016 3.292845 3.677659 4.126549 18 H 3.215431 2.121456 3.296689 3.689364 4.135180 19 O 4.740423 4.246364 4.246350 4.740417 5.535090 20 C 4.205354 3.689678 4.474366 4.580097 4.803135 21 O 4.741140 3.955930 5.307685 5.377153 5.276079 22 C 4.580098 4.474379 3.689674 4.205349 5.354285 23 O 5.377154 5.307702 3.955927 4.741134 6.227342 6 7 8 9 10 6 H 0.000000 7 C 4.426819 0.000000 8 H 4.522307 1.090398 0.000000 9 C 4.034234 1.348971 2.216376 0.000000 10 H 3.695232 2.216376 2.760144 1.090398 0.000000 11 H 2.497178 4.770846 5.383893 3.998554 3.889595 12 H 4.312568 3.998546 3.889572 4.770845 5.383887 13 C 3.495225 4.119139 4.787032 3.861935 4.326141 14 H 4.126544 3.828290 4.692833 3.408620 3.975980 15 H 4.135184 5.235420 5.904062 4.935712 5.349826 16 C 3.995465 3.861932 4.326128 4.119151 4.787047 17 H 4.751041 3.408628 3.975973 3.828317 4.692862 18 H 4.760691 4.935713 5.349814 5.235435 5.904076 19 O 5.535084 2.356447 3.383418 2.356447 3.383418 20 C 5.354288 1.496951 2.268168 2.303873 3.379341 21 O 6.227347 2.508742 2.929440 3.505527 4.565952 22 C 4.803127 2.303873 3.379341 1.496951 2.268168 23 O 5.276063 3.505527 4.565952 2.508742 2.929440 11 12 13 14 15 11 H 0.000000 12 H 5.020539 0.000000 13 C 2.190885 3.527051 0.000000 14 H 2.511863 4.196795 1.128054 0.000000 15 H 2.499884 4.194642 1.124985 1.803911 0.000000 16 C 3.527051 2.190885 1.521771 2.167661 2.168994 17 H 4.196803 2.511859 2.167660 2.251486 2.888260 18 H 4.194634 2.499888 2.168994 2.888268 2.259829 19 O 4.732098 4.732119 3.606731 2.791117 4.500619 20 C 5.187416 3.936354 3.968129 3.500370 4.982517 21 O 6.118450 3.888950 4.585224 4.212480 5.498728 22 C 3.936346 5.187431 3.505183 2.670923 4.437087 23 O 3.888940 6.118471 3.776456 2.781992 4.493706 16 17 18 19 20 16 C 0.000000 17 H 1.128054 0.000000 18 H 1.124985 1.803911 0.000000 19 O 3.606747 2.791151 4.500643 0.000000 20 C 3.505181 2.670929 4.437092 1.409951 0.000000 21 O 3.776442 2.781976 4.493702 2.240041 1.217029 22 C 3.968153 3.500414 4.982546 1.409951 2.273563 23 O 4.585258 4.212534 5.498768 2.240041 3.403681 21 22 23 21 O 0.000000 22 C 3.403682 0.000000 23 O 4.444077 1.217029 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011166 0.6662789 0.5634238 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3876747144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000042 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.933188200382E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.05D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639612 -0.000004324 0.000355588 2 6 -0.000420667 0.000007062 0.000214051 3 6 -0.000420671 -0.000007057 0.000214053 4 6 -0.000639614 0.000004330 0.000355590 5 1 -0.000066829 0.000001356 0.000042787 6 1 -0.000066829 -0.000001355 0.000042788 7 6 0.001051248 -0.000012428 -0.000536361 8 1 0.000137196 0.000013918 -0.000047103 9 6 0.001051229 0.000012417 -0.000536349 10 1 0.000137194 -0.000013921 -0.000047100 11 1 -0.000034817 -0.000000486 0.000018112 12 1 -0.000034816 0.000000486 0.000018112 13 6 -0.000162206 0.000003576 0.000051020 14 1 -0.000018919 -0.000001425 -0.000016440 15 1 0.000007419 -0.000001115 0.000008296 16 6 -0.000162209 -0.000003572 0.000051023 17 1 -0.000018919 0.000001426 -0.000016439 18 1 0.000007418 0.000001115 0.000008297 19 8 -0.000263695 0.000000003 0.000106282 20 6 0.000275309 0.000006946 -0.000149900 21 8 0.000003739 0.000026805 0.000006794 22 6 0.000275299 -0.000006952 -0.000149883 23 8 0.000003751 -0.000026803 0.000006780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051248 RMS 0.000260968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.012363799 at pt 95 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.93898 # 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 -2.584042 -0.724009 -0.521282 2 6 0 -1.982029 -1.408849 0.463900 3 6 0 -1.981999 1.408867 0.463933 4 6 0 -2.584029 0.724063 -0.521264 5 1 0 -3.105870 -1.231123 -1.346243 6 1 0 -3.105849 1.231208 -1.346211 7 6 0 0.914730 -0.674478 -1.614970 8 1 0 0.498609 -1.380097 -2.334639 9 6 0 0.914740 0.674480 -1.614968 10 1 0 0.498628 1.380107 -2.334634 11 1 0 -1.986881 2.510260 0.483462 12 1 0 -1.986932 -2.510242 0.483401 13 6 0 -1.272227 0.760872 1.591991 14 1 0 -0.204785 1.125646 1.586440 15 1 0 -1.728751 1.129901 2.551675 16 6 0 -1.272249 -0.760896 1.591976 17 1 0 -0.204818 -1.125701 1.586430 18 1 0 -1.728794 -1.129930 2.551649 19 8 0 2.026476 -0.000011 0.350227 20 6 0 1.614421 -1.136784 -0.374961 21 8 0 1.880683 -2.222033 0.107196 22 6 0 1.614438 1.136771 -0.374957 23 8 0 1.880716 2.222015 0.107204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342389 0.000000 3 C 2.425338 2.817716 0.000000 4 C 1.448072 2.425338 1.342389 0.000000 5 H 1.100013 2.138042 3.392547 2.185329 0.000000 6 H 2.185329 3.392546 2.138042 1.100013 2.462331 7 C 3.666063 3.640359 4.129553 3.923445 4.067836 8 H 3.636132 3.739814 4.665163 4.149515 3.740506 9 C 3.923442 4.129554 3.640364 3.666064 4.457447 10 H 4.149507 4.665161 3.739829 3.636135 4.559369 11 H 3.438983 3.919160 1.101577 2.134610 4.312529 12 H 2.134610 1.101577 3.919160 3.438983 2.497152 13 C 2.896835 2.546389 1.481954 2.487574 3.995436 14 H 3.677579 3.292774 2.121020 3.203824 4.750925 15 H 3.689387 3.296697 2.121467 3.215457 4.760742 16 C 2.487574 1.481954 2.546389 2.896835 3.495199 17 H 3.203829 2.121020 3.292781 3.677587 4.126475 18 H 3.215452 2.121467 3.296689 3.689378 4.135232 19 O 4.747693 4.250395 4.250382 4.747687 5.543882 20 C 4.221243 3.702994 4.485345 4.594686 4.820108 21 O 4.751088 3.963464 5.313286 5.385916 5.287731 22 C 4.594687 4.485358 3.702990 4.221239 5.369509 23 O 5.385918 5.313304 3.963462 4.751081 6.237203 6 7 8 9 10 6 H 0.000000 7 C 4.457457 0.000000 8 H 4.559388 1.090403 0.000000 9 C 4.067838 1.348958 2.216388 0.000000 10 H 3.740509 2.216388 2.760204 1.090403 0.000000 11 H 2.497152 4.792215 5.408718 4.024040 3.923859 12 H 4.312529 4.024032 3.923837 4.792213 5.408711 13 C 3.495199 4.138552 4.810201 3.882637 4.351754 14 H 4.126470 3.839635 4.706206 3.421389 3.991787 15 H 4.135236 5.254019 5.927672 4.955438 5.375857 16 C 3.995436 3.882635 4.351742 4.138564 4.810215 17 H 4.750935 3.421397 3.991781 3.839662 4.706236 18 H 4.760732 4.955439 5.375846 5.254033 5.927686 19 O 5.543876 2.356456 3.383419 2.356456 3.383419 20 C 5.369512 1.496970 2.268166 2.303877 3.379357 21 O 6.237208 2.508755 2.929428 3.505522 4.565964 22 C 4.820099 2.303877 3.379357 1.496970 2.268166 23 O 5.287715 3.505522 4.565964 2.508755 2.929428 11 12 13 14 15 11 H 0.000000 12 H 5.020502 0.000000 13 C 2.190873 3.527033 0.000000 14 H 2.511888 4.196716 1.128062 0.000000 15 H 2.499905 4.194646 1.124985 1.803931 0.000000 16 C 3.527033 2.190873 1.521767 2.167614 2.168992 17 H 4.196724 2.511884 2.167614 2.251347 2.888219 18 H 4.194638 2.499909 2.168993 2.888227 2.259831 19 O 4.735636 4.735657 3.605879 2.788164 4.497200 20 C 5.196845 3.948787 3.975266 3.503598 4.987972 21 O 6.123253 3.896542 4.587285 4.212398 5.498996 22 C 3.948779 5.196859 3.513263 2.675215 4.443212 23 O 3.896532 6.123273 3.778965 2.781992 4.494041 16 17 18 19 20 16 C 0.000000 17 H 1.128062 0.000000 18 H 1.124985 1.803931 0.000000 19 O 3.605895 2.788198 4.497225 0.000000 20 C 3.513261 2.675221 4.443217 1.409943 0.000000 21 O 3.778952 2.781976 4.494036 2.240023 1.217019 22 C 3.975289 3.503642 4.988001 1.409943 2.273555 23 O 4.587318 4.212453 5.499037 2.240023 3.403663 21 22 23 21 O 0.000000 22 C 3.403663 0.000000 23 O 4.444048 1.217019 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001584 0.6623759 0.5608839 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0044499831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000057 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.934894242341E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.60D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.01D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602285 -0.000004858 0.000337445 2 6 -0.000388186 0.000007720 0.000196405 3 6 -0.000388190 -0.000007716 0.000196407 4 6 -0.000602288 0.000004862 0.000337447 5 1 -0.000063142 0.000001482 0.000041462 6 1 -0.000063143 -0.000001482 0.000041463 7 6 0.000990411 -0.000012480 -0.000491489 8 1 0.000130064 0.000014040 -0.000041344 9 6 0.000990431 0.000012466 -0.000491502 10 1 0.000130066 -0.000014040 -0.000041348 11 1 -0.000031989 -0.000000530 0.000016596 12 1 -0.000031988 0.000000530 0.000016596 13 6 -0.000137216 0.000003868 0.000036743 14 1 -0.000017301 -0.000001468 -0.000017007 15 1 0.000009177 -0.000001211 0.000006372 16 6 -0.000137218 -0.000003864 0.000036747 17 1 -0.000017301 0.000001468 -0.000017006 18 1 0.000009176 0.000001211 0.000006372 19 8 -0.000262899 0.000000000 0.000092762 20 6 0.000252315 0.000006705 -0.000138753 21 8 -0.000010409 0.000027438 0.000007196 22 6 0.000252329 -0.000006704 -0.000138774 23 8 -0.000010415 -0.000027439 0.000007210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990431 RMS 0.000244244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.013434045 at pt 95 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.20432 # 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 -2.595471 -0.724003 -0.515000 2 6 0 -1.989260 -1.408839 0.467592 3 6 0 -1.989230 1.408857 0.467625 4 6 0 -2.595457 0.724058 -0.514982 5 1 0 -3.120703 -1.231113 -1.337796 6 1 0 -3.120682 1.231198 -1.337763 7 6 0 0.933014 -0.674472 -1.624839 8 1 0 0.524896 -1.380125 -2.349051 9 6 0 0.933024 0.674474 -1.624837 10 1 0 0.524916 1.380135 -2.349046 11 1 0 -1.993989 2.510242 0.487135 12 1 0 -1.994040 -2.510225 0.487073 13 6 0 -1.274641 0.760870 1.592624 14 1 0 -0.207201 1.125579 1.582483 15 1 0 -1.727017 1.129901 2.554270 16 6 0 -1.274663 -0.760894 1.592609 17 1 0 -0.207234 -1.125633 1.582473 18 1 0 -1.727060 -1.129930 2.554244 19 8 0 2.023176 -0.000011 0.352424 20 6 0 1.619258 -1.136781 -0.377318 21 8 0 1.880566 -2.222020 0.107542 22 6 0 1.619274 1.136768 -0.377314 23 8 0 1.880598 2.222001 0.107550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342378 0.000000 3 C 2.425319 2.817696 0.000000 4 C 1.448061 2.425319 1.342378 0.000000 5 H 1.100010 2.138030 3.392523 2.185314 0.000000 6 H 2.185314 3.392523 2.138030 1.100010 2.462311 7 C 3.699244 3.668412 4.154297 3.954463 4.101813 8 H 3.678440 3.775616 4.693923 4.186644 3.786189 9 C 3.954460 4.154298 3.668418 3.699246 4.488469 10 H 4.186637 4.693922 3.775631 3.678444 4.596931 11 H 3.438953 3.919133 1.101568 2.134586 4.312493 12 H 2.134586 1.101568 3.919133 3.438953 2.497127 13 C 2.896812 2.546373 1.481940 2.487551 3.995410 14 H 3.677529 3.292718 2.121033 3.203801 4.750844 15 H 3.689389 3.296695 2.121475 3.215463 4.760769 16 C 2.487551 1.481940 2.546373 2.896812 3.495174 17 H 3.203806 2.121034 3.292725 3.677538 4.126427 18 H 3.215458 2.121475 3.296688 3.689380 4.135268 19 O 4.754838 4.254139 4.254125 4.754833 5.552652 20 C 4.237131 3.716085 4.496153 4.609283 4.837214 21 O 4.760936 3.970699 5.318670 5.394598 5.299395 22 C 4.609285 4.496165 3.716082 4.237127 5.384865 23 O 5.394600 5.318687 3.970697 4.760930 6.247082 6 7 8 9 10 6 H 0.000000 7 C 4.488479 0.000000 8 H 4.596949 1.090408 0.000000 9 C 4.101815 1.348946 2.216400 0.000000 10 H 3.786193 2.216400 2.760260 1.090408 0.000000 11 H 2.497127 4.813543 5.433570 4.049429 3.958023 12 H 4.312493 4.049421 3.958000 4.813541 5.433563 13 C 3.495174 4.157646 4.833113 3.902986 4.377060 14 H 4.126422 3.850609 4.719266 3.433731 4.007207 15 H 4.135273 5.272237 5.950957 4.974753 5.401511 16 C 3.995410 3.902984 4.377047 4.157658 4.833128 17 H 4.750854 3.433739 4.007201 3.850638 4.719296 18 H 4.760759 4.974754 5.401499 5.272252 5.950972 19 O 5.552646 2.356463 3.383419 2.356463 3.383419 20 C 5.384868 1.496987 2.268166 2.303880 3.379373 21 O 6.247087 2.508765 2.929416 3.505517 4.565975 22 C 4.837206 2.303880 3.379373 1.496987 2.268166 23 O 5.299380 3.505517 4.565975 2.508765 2.929416 11 12 13 14 15 11 H 0.000000 12 H 5.020467 0.000000 13 C 2.190861 3.527015 0.000000 14 H 2.511910 4.196640 1.128071 0.000000 15 H 2.499933 4.194653 1.124985 1.803948 0.000000 16 C 3.527015 2.190861 1.521764 2.167569 2.168990 17 H 4.196648 2.511906 2.167569 2.251212 2.888177 18 H 4.194645 2.499937 2.168991 2.888185 2.259831 19 O 4.738896 4.738916 3.604529 2.784704 4.493192 20 C 5.206113 3.960990 3.982009 3.506429 4.992956 21 O 6.127852 3.903803 4.588946 4.211964 5.498773 22 C 3.960982 5.206127 3.520895 2.678981 4.448809 23 O 3.903793 6.127873 3.780990 2.781452 4.493775 16 17 18 19 20 16 C 0.000000 17 H 1.128070 0.000000 18 H 1.124985 1.803948 0.000000 19 O 3.604545 2.784739 4.493217 0.000000 20 C 3.520892 2.678988 4.448814 1.409936 0.000000 21 O 3.780976 2.781437 4.493771 2.240006 1.217011 22 C 3.982033 3.506473 4.992986 1.409936 2.273549 23 O 4.588980 4.212018 5.498814 2.240006 3.403647 21 22 23 21 O 0.000000 22 C 3.403647 0.000000 23 O 4.444021 1.217011 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992781 0.6585662 0.5583810 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6323245986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000073 0.000000 -0.000073 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936490261905E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565918 -0.000005386 0.000319906 2 6 -0.000357561 0.000008403 0.000179858 3 6 -0.000357564 -0.000008399 0.000179860 4 6 -0.000565921 0.000005391 0.000319909 5 1 -0.000059483 0.000001615 0.000040174 6 1 -0.000059483 -0.000001615 0.000040175 7 6 0.000931816 -0.000012549 -0.000449016 8 1 0.000123199 0.000014175 -0.000035870 9 6 0.000931798 0.000012539 -0.000449005 10 1 0.000123197 -0.000014178 -0.000035867 11 1 -0.000029344 -0.000000577 0.000015187 12 1 -0.000029344 0.000000578 0.000015187 13 6 -0.000114544 0.000004174 0.000023841 14 1 -0.000015900 -0.000001520 -0.000017425 15 1 0.000010722 -0.000001309 0.000004531 16 6 -0.000114546 -0.000004171 0.000023845 17 1 -0.000015900 0.000001521 -0.000017424 18 1 0.000010720 0.000001309 0.000004532 19 8 -0.000260947 0.000000004 0.000079698 20 6 0.000230637 0.000006439 -0.000128354 21 8 -0.000023136 0.000028102 0.000007304 22 6 0.000230629 -0.000006447 -0.000128332 23 8 -0.000023127 -0.000028098 0.000007289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931816 RMS 0.000228325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.014626086 at pt 95 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.46965 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606965 -0.723998 -0.508649 2 6 0 -1.996376 -1.408830 0.471216 3 6 0 -1.996346 1.408848 0.471250 4 6 0 -2.606951 0.724052 -0.508631 5 1 0 -3.135740 -1.231103 -1.329170 6 1 0 -3.135719 1.231188 -1.329137 7 6 0 0.951385 -0.674467 -1.634568 8 1 0 0.551360 -1.380151 -2.363258 9 6 0 0.951395 0.674469 -1.634565 10 1 0 0.551380 1.380161 -2.363253 11 1 0 -2.000961 2.510226 0.490729 12 1 0 -2.001012 -2.510208 0.490667 13 6 0 -1.276770 0.760868 1.593052 14 1 0 -0.209355 1.125514 1.578162 15 1 0 -1.724841 1.129899 2.556713 16 6 0 -1.276792 -0.760892 1.593038 17 1 0 -0.209387 -1.125568 1.578153 18 1 0 -1.724885 -1.129929 2.556686 19 8 0 2.019681 -0.000011 0.354603 20 6 0 1.623995 -1.136779 -0.379627 21 8 0 1.880254 -2.222008 0.107922 22 6 0 1.624011 1.136766 -0.379622 23 8 0 1.880287 2.221989 0.107930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342367 0.000000 3 C 2.425302 2.817677 0.000000 4 C 1.448051 2.425302 1.342367 0.000000 5 H 1.100006 2.138020 3.392502 2.185300 0.000000 6 H 2.185300 3.392502 2.138020 1.100006 2.462292 7 C 3.732560 3.696337 4.178970 3.985643 4.136146 8 H 3.720904 3.811302 4.722685 4.224008 3.832266 9 C 3.985639 4.178971 3.696343 3.732561 4.519861 10 H 4.224001 4.722684 3.811317 3.720908 4.634963 11 H 3.438925 3.919107 1.101560 2.134563 4.312459 12 H 2.134563 1.101560 3.919107 3.438925 2.497103 13 C 2.896790 2.546357 1.481927 2.487531 3.995385 14 H 3.677501 3.292669 2.121054 3.203802 4.750785 15 H 3.689379 3.296691 2.121481 3.215456 4.760783 16 C 2.487531 1.481927 2.546357 2.896790 3.495152 17 H 3.203807 2.121055 3.292677 3.677509 4.126403 18 H 3.215451 2.121480 3.296683 3.689371 4.135290 19 O 4.761850 4.257591 4.257578 4.761845 5.561389 20 C 4.253006 3.728945 4.506781 4.623877 4.854442 21 O 4.770674 3.977625 5.323828 5.403186 5.311057 22 C 4.623878 4.506793 3.728941 4.253001 5.400341 23 O 5.403188 5.323846 3.977623 4.770667 6.256967 6 7 8 9 10 6 H 0.000000 7 C 4.519871 0.000000 8 H 4.634981 1.090412 0.000000 9 C 4.136149 1.348936 2.216412 0.000000 10 H 3.832269 2.216412 2.760312 1.090412 0.000000 11 H 2.497103 4.834822 5.458445 4.074713 3.992080 12 H 4.312459 4.074705 3.992057 4.834820 5.458437 13 C 3.495152 4.176410 4.855761 3.922971 4.402046 14 H 4.126399 3.861203 4.732002 3.445635 4.022228 15 H 4.135295 5.290062 5.973906 4.993643 5.426774 16 C 3.995385 3.922969 4.402034 4.176422 4.855776 17 H 4.750795 3.445643 4.022222 3.861231 4.732032 18 H 4.760772 4.993644 5.426763 5.290077 5.973921 19 O 5.561384 2.356470 3.383419 2.356470 3.383419 20 C 5.400344 1.497002 2.268165 2.303884 3.379388 21 O 6.256972 2.508775 2.929405 3.505512 4.565986 22 C 4.854434 2.303884 3.379388 1.497002 2.268165 23 O 5.311042 3.505512 4.565986 2.508775 2.929405 11 12 13 14 15 11 H 0.000000 12 H 5.020434 0.000000 13 C 2.190850 3.526999 0.000000 14 H 2.511930 4.196565 1.128080 0.000000 15 H 2.499967 4.194663 1.124986 1.803962 0.000000 16 C 3.526999 2.190850 1.521760 2.167527 2.168988 17 H 4.196573 2.511926 2.167526 2.251082 2.888133 18 H 4.194654 2.499970 2.168988 2.888142 2.259828 19 O 4.741876 4.741896 3.602678 2.780738 4.488589 20 C 5.215215 3.972958 3.988354 3.508857 4.997462 21 O 6.132243 3.910726 4.590203 4.211173 5.498051 22 C 3.972950 5.215229 3.528070 2.682215 4.453866 23 O 3.910716 6.132264 3.782522 2.780367 4.492900 16 17 18 19 20 16 C 0.000000 17 H 1.128080 0.000000 18 H 1.124986 1.803962 0.000000 19 O 3.602693 2.780773 4.488615 0.000000 20 C 3.528068 2.682222 4.453872 1.409930 0.000000 21 O 3.782509 2.780352 4.492896 2.239991 1.217002 22 C 3.988378 3.508901 4.997491 1.409930 2.273544 23 O 4.590237 4.211227 5.498093 2.239991 3.403633 21 22 23 21 O 0.000000 22 C 3.403633 0.000000 23 O 4.443997 1.217002 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984773 0.6548506 0.5559166 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2714680822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000089 0.000000 -0.000077 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937981729891E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530739 -0.000005938 0.000303087 2 6 -0.000328827 0.000009118 0.000164397 3 6 -0.000328831 -0.000009114 0.000164400 4 6 -0.000530741 0.000005943 0.000303087 5 1 -0.000055868 0.000001756 0.000038932 6 1 -0.000055869 -0.000001756 0.000038933 7 6 0.000875663 -0.000012640 -0.000408988 8 1 0.000116619 0.000014326 -0.000030677 9 6 0.000875684 0.000012628 -0.000409001 10 1 0.000116621 -0.000014327 -0.000030681 11 1 -0.000026871 -0.000000628 0.000013876 12 1 -0.000026870 0.000000628 0.000013875 13 6 -0.000094102 0.000004490 0.000012263 14 1 -0.000014707 -0.000001577 -0.000017706 15 1 0.000012064 -0.000001410 0.000002776 16 6 -0.000094103 -0.000004486 0.000012266 17 1 -0.000014707 0.000001578 -0.000017705 18 1 0.000012063 0.000001410 0.000002777 19 8 -0.000258064 0.000000000 0.000067178 20 6 0.000210269 0.000006171 -0.000118618 21 8 -0.000034479 0.000028782 0.000007078 22 6 0.000210278 -0.000006167 -0.000118640 23 8 -0.000034483 -0.000028786 0.000007092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875684 RMS 0.000213258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 61 Maximum DWI gradient std dev = 0.015949908 at pt 95 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.73499 # 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 -2.618516 -0.723993 -0.502229 2 6 0 -2.003372 -1.408821 0.474773 3 6 0 -2.003343 1.408839 0.474807 4 6 0 -2.618502 0.724048 -0.502211 5 1 0 -3.150971 -1.231095 -1.320365 6 1 0 -3.150950 1.231180 -1.320332 7 6 0 0.969837 -0.674463 -1.644151 8 1 0 0.578000 -1.380176 -2.377256 9 6 0 0.969847 0.674464 -1.644149 10 1 0 0.578020 1.380185 -2.377251 11 1 0 -2.007794 2.510211 0.494245 12 1 0 -2.007845 -2.510193 0.494183 13 6 0 -1.278614 0.760866 1.593274 14 1 0 -0.211247 1.125451 1.573477 15 1 0 -1.722221 1.129896 2.558999 16 6 0 -1.278636 -0.760890 1.593260 17 1 0 -0.211279 -1.125505 1.573468 18 1 0 -1.722265 -1.129926 2.558973 19 8 0 2.015992 -0.000011 0.356760 20 6 0 1.628628 -1.136777 -0.381886 21 8 0 1.879743 -2.221996 0.108333 22 6 0 1.628645 1.136764 -0.381882 23 8 0 1.879776 2.221978 0.108341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342357 0.000000 3 C 2.425285 2.817659 0.000000 4 C 1.448041 2.425285 1.342357 0.000000 5 H 1.100003 2.138010 3.392483 2.185287 0.000000 6 H 2.185287 3.392483 2.138010 1.100003 2.462275 7 C 3.765995 3.724123 4.203561 4.016969 4.170819 8 H 3.763511 3.846865 4.751441 4.261593 3.878719 9 C 4.016966 4.203562 3.724129 3.765997 4.551607 10 H 4.261586 4.751440 3.846880 3.763516 4.673453 11 H 3.438898 3.919082 1.101552 2.134541 4.312427 12 H 2.134541 1.101552 3.919082 3.438898 2.497081 13 C 2.896771 2.546343 1.481915 2.487512 3.995363 14 H 3.677492 3.292628 2.121083 3.203824 4.750748 15 H 3.689359 3.296684 2.121484 3.215437 4.760784 16 C 2.487512 1.481915 2.546343 2.896771 3.495131 17 H 3.203829 2.121084 3.292636 3.677501 4.126403 18 H 3.215432 2.121484 3.296677 3.689350 4.135299 19 O 4.768719 4.260747 4.260733 4.768714 5.570083 20 C 4.268853 3.741564 4.517222 4.638455 4.871776 21 O 4.780286 3.984234 5.328755 5.411668 5.322701 22 C 4.638457 4.517234 3.741561 4.268849 5.415924 23 O 5.411670 5.328772 3.984232 4.780280 6.266843 6 7 8 9 10 6 H 0.000000 7 C 4.551617 0.000000 8 H 4.673471 1.090417 0.000000 9 C 4.170822 1.348927 2.216424 0.000000 10 H 3.878723 2.216424 2.760361 1.090417 0.000000 11 H 2.497081 4.856045 5.483334 4.099883 4.026025 12 H 4.312427 4.099874 4.026002 4.856043 5.483327 13 C 3.495131 4.194833 4.878134 3.942582 4.426705 14 H 4.126399 3.871405 4.744404 3.457092 4.036841 15 H 4.135303 5.307482 5.996507 5.012095 5.451634 16 C 3.995363 3.942579 4.426693 4.194846 4.878149 17 H 4.750759 3.457100 4.036835 3.871434 4.744434 18 H 4.760774 5.012096 5.451623 5.307496 5.996522 19 O 5.570077 2.356474 3.383419 2.356474 3.383419 20 C 5.415927 1.497015 2.268164 2.303887 3.379402 21 O 6.266848 2.508783 2.929395 3.505508 4.565997 22 C 4.871769 2.303887 3.379402 1.497015 2.268164 23 O 5.322686 3.505508 4.565997 2.508783 2.929395 11 12 13 14 15 11 H 0.000000 12 H 5.020404 0.000000 13 C 2.190839 3.526983 0.000000 14 H 2.511948 4.196493 1.128090 0.000000 15 H 2.500006 4.194675 1.124986 1.803973 0.000000 16 C 3.526983 2.190839 1.521756 2.167486 2.168984 17 H 4.196501 2.511944 2.167486 2.250957 2.888089 18 H 4.194666 2.500010 2.168985 2.888097 2.259822 19 O 4.744573 4.744593 3.600324 2.776267 4.483390 20 C 5.224145 3.984684 3.994292 3.510878 5.001480 21 O 6.136421 3.917305 4.591050 4.210023 5.496826 22 C 3.984676 5.224159 3.534783 2.684913 4.458378 23 O 3.917295 6.136441 3.783556 2.778735 4.491408 16 17 18 19 20 16 C 0.000000 17 H 1.128090 0.000000 18 H 1.124987 1.803973 0.000000 19 O 3.600339 2.776302 4.483416 0.000000 20 C 3.534781 2.684919 4.458383 1.409924 0.000000 21 O 3.783543 2.778720 4.491405 2.239978 1.216994 22 C 3.994316 3.510922 5.001510 1.409924 2.273541 23 O 4.591084 4.210077 5.496867 2.239978 3.403621 21 22 23 21 O 0.000000 22 C 3.403621 0.000000 23 O 4.443974 1.216994 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977570 0.6512299 0.5534916 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9220423409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000105 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.939374375891E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496905 -0.000006490 0.000287041 2 6 -0.000301985 0.000009858 0.000150023 3 6 -0.000301987 -0.000009854 0.000150024 4 6 -0.000496909 0.000006495 0.000287044 5 1 -0.000052332 0.000001901 0.000037751 6 1 -0.000052332 -0.000001901 0.000037751 7 6 0.000822242 -0.000012750 -0.000371497 8 1 0.000110350 0.000014489 -0.000025780 9 6 0.000822220 0.000012741 -0.000371484 10 1 0.000110347 -0.000014492 -0.000025776 11 1 -0.000024574 -0.000000681 0.000012664 12 1 -0.000024573 0.000000681 0.000012664 13 6 -0.000075818 0.000004816 0.000001962 14 1 -0.000013713 -0.000001639 -0.000017857 15 1 0.000013213 -0.000001513 0.000001107 16 6 -0.000075820 -0.000004812 0.000001964 17 1 -0.000013712 0.000001639 -0.000017856 18 1 0.000013212 0.000001514 0.000001108 19 8 -0.000254427 0.000000004 0.000055242 20 6 0.000191273 0.000005888 -0.000109648 21 8 -0.000044523 0.000029485 0.000006598 22 6 0.000191262 -0.000005897 -0.000109623 23 8 -0.000044509 -0.000029481 0.000006579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822242 RMS 0.000199074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.017420453 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.00033 # 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 -2.630115 -0.723989 -0.495740 2 6 0 -2.010245 -1.408812 0.478261 3 6 0 -2.010216 1.408830 0.478295 4 6 0 -2.630101 0.724043 -0.495722 5 1 0 -3.166381 -1.231087 -1.311381 6 1 0 -3.166360 1.231172 -1.311348 7 6 0 0.988366 -0.674459 -1.653583 8 1 0 0.604814 -1.380199 -2.391038 9 6 0 0.988376 0.674460 -1.653581 10 1 0 0.604834 1.380208 -2.391033 11 1 0 -2.014486 2.510196 0.497683 12 1 0 -2.014536 -2.510179 0.497621 13 6 0 -1.280172 0.760865 1.593289 14 1 0 -0.212879 1.125391 1.568428 15 1 0 -1.719159 1.129892 2.561125 16 6 0 -1.280194 -0.760888 1.593275 17 1 0 -0.212911 -1.125445 1.568419 18 1 0 -1.719202 -1.129922 2.561098 19 8 0 2.012108 -0.000011 0.358893 20 6 0 1.633154 -1.136776 -0.384095 21 8 0 1.879029 -2.221986 0.108774 22 6 0 1.633171 1.136763 -0.384091 23 8 0 1.879062 2.221968 0.108782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342349 0.000000 3 C 2.425270 2.817643 0.000000 4 C 1.448032 2.425270 1.342349 0.000000 5 H 1.099999 2.138002 3.392465 2.185275 0.000000 6 H 2.185275 3.392465 2.138002 1.099999 2.462259 7 C 3.799534 3.751760 4.228061 4.048427 4.205812 8 H 3.806249 3.882298 4.780183 4.299388 3.925533 9 C 4.048423 4.228061 3.751766 3.799535 4.583690 10 H 4.299380 4.780180 3.882312 3.806253 4.712385 11 H 3.438872 3.919059 1.101545 2.134521 4.312397 12 H 2.134521 1.101545 3.919059 3.438872 2.497060 13 C 2.896753 2.546329 1.481903 2.487495 3.995342 14 H 3.677502 3.292594 2.121120 3.203866 4.750732 15 H 3.689328 3.296676 2.121485 3.215407 4.760774 16 C 2.487495 1.481903 2.546329 2.896753 3.495112 17 H 3.203871 2.121120 3.292602 3.677511 4.126425 18 H 3.215401 2.121485 3.296668 3.689319 4.135294 19 O 4.775434 4.263601 4.263588 4.775429 5.578719 20 C 4.284661 3.753934 4.527469 4.653005 4.889201 21 O 4.789761 3.990517 5.333442 5.420033 5.334312 22 C 4.653006 4.527481 3.753931 4.284657 5.431600 23 O 5.420035 5.333459 3.990515 4.789755 6.276698 6 7 8 9 10 6 H 0.000000 7 C 4.583700 0.000000 8 H 4.712403 1.090422 0.000000 9 C 4.205815 1.348920 2.216436 0.000000 10 H 3.925536 2.216436 2.760407 1.090422 0.000000 11 H 2.497060 4.877202 5.508232 4.124929 4.059851 12 H 4.312397 4.124920 4.059828 4.877199 5.508224 13 C 3.495112 4.212909 4.900223 3.961810 4.451028 14 H 4.126421 3.881212 4.756467 3.468096 4.051039 15 H 4.135298 5.324485 6.018748 5.030099 5.476081 16 C 3.995342 3.961808 4.451017 4.212921 4.900238 17 H 4.750743 3.468105 4.051034 3.881241 4.756497 18 H 4.760763 5.030101 5.476071 5.324499 6.018763 19 O 5.578714 2.356478 3.383418 2.356478 3.383418 20 C 5.431603 1.497027 2.268162 2.303891 3.379416 21 O 6.276703 2.508790 2.929384 3.505505 4.566007 22 C 4.889194 2.303891 3.379416 1.497027 2.268162 23 O 5.334297 3.505505 4.566007 2.508789 2.929384 11 12 13 14 15 11 H 0.000000 12 H 5.020375 0.000000 13 C 2.190829 3.526968 0.000000 14 H 2.511965 4.196422 1.128101 0.000000 15 H 2.500050 4.194688 1.124987 1.803980 0.000000 16 C 3.526968 2.190829 1.521753 2.167447 2.168980 17 H 4.196431 2.511961 2.167447 2.250836 2.888043 18 H 4.194680 2.500054 2.168980 2.888051 2.259814 19 O 4.746984 4.747004 3.597467 2.771294 4.477595 20 C 5.232898 3.996161 3.999820 3.512490 5.005008 21 O 6.140379 3.923532 4.591485 4.208515 5.495094 22 C 3.996153 5.232912 3.541030 2.687072 4.462337 23 O 3.923522 6.140399 3.784090 2.776555 4.489298 16 17 18 19 20 16 C 0.000000 17 H 1.128101 0.000000 18 H 1.124988 1.803981 0.000000 19 O 3.597483 2.771329 4.477620 0.000000 20 C 3.541028 2.687080 4.462343 1.409919 0.000000 21 O 3.784077 2.776541 4.489294 2.239965 1.216986 22 C 3.999844 3.512534 5.005038 1.409920 2.273539 23 O 4.591519 4.208570 5.495136 2.239965 3.403610 21 22 23 21 O 0.000000 22 C 3.403610 0.000000 23 O 4.443954 1.216986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971184 0.6477044 0.5511072 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5841761735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000122 0.000000 -0.000087 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.940674070237E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.85D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464535 -0.000007059 0.000271824 2 6 -0.000277040 0.000010617 0.000136720 3 6 -0.000277046 -0.000010613 0.000136724 4 6 -0.000464535 0.000007063 0.000271824 5 1 -0.000048881 0.000002052 0.000036627 6 1 -0.000048882 -0.000002052 0.000036627 7 6 0.000771605 -0.000012876 -0.000336500 8 1 0.000104391 0.000014667 -0.000021167 9 6 0.000771628 0.000012864 -0.000336514 10 1 0.000104392 -0.000014667 -0.000021170 11 1 -0.000022445 -0.000000737 0.000011546 12 1 -0.000022444 0.000000737 0.000011546 13 6 -0.000059635 0.000005146 -0.000007094 14 1 -0.000012905 -0.000001705 -0.000017881 15 1 0.000014171 -0.000001618 -0.000000471 16 6 -0.000059635 -0.000005142 -0.000007091 17 1 -0.000012904 0.000001706 -0.000017880 18 1 0.000014170 0.000001618 -0.000000471 19 8 -0.000250171 -0.000000001 0.000043904 20 6 0.000173625 0.000005598 -0.000101360 21 8 -0.000053278 0.000030203 0.000005814 22 6 0.000173639 -0.000005594 -0.000101385 23 8 -0.000053285 -0.000030205 0.000005830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771628 RMS 0.000185788 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 = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.019037316 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.26566 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374349 -0.693449 -0.658217 2 6 0 -1.418790 -1.351565 0.133738 3 6 0 -1.418764 1.351578 0.133771 4 6 0 -2.374337 0.693500 -0.658198 5 1 0 -2.989551 -1.257426 -1.373981 6 1 0 -2.989530 1.257507 -1.373947 7 6 0 0.214084 -0.711665 -1.079884 8 1 0 -0.116151 -1.340801 -1.911549 9 6 0 0.214093 0.711674 -1.079880 10 1 0 -0.116143 1.340821 -1.911536 11 1 0 -1.274813 2.440345 0.035945 12 1 0 -1.274859 -2.440332 0.035886 13 6 0 -1.030984 0.761095 1.446868 14 1 0 -0.020846 1.145255 1.756765 15 1 0 -1.761177 1.131960 2.219124 16 6 0 -1.031014 -0.761121 1.446854 17 1 0 -0.020898 -1.145326 1.756767 18 1 0 -1.761240 -1.131971 2.219086 19 8 0 2.011679 -0.000011 0.280385 20 6 0 1.359209 -1.139811 -0.231161 21 8 0 1.821328 -2.218580 0.105610 22 6 0 1.359225 1.139800 -0.231158 23 8 0 1.821362 2.218561 0.105616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404778 0.000000 3 C 2.392179 2.703142 0.000000 4 C 1.386948 2.392179 1.404778 0.000000 5 H 1.099483 2.179305 3.398175 2.167244 0.000000 6 H 2.167244 3.398175 2.179305 1.099483 2.514933 7 C 2.622617 2.132751 2.897606 2.975270 3.263070 8 H 2.662586 2.424909 3.623401 3.287654 2.924442 9 C 2.975265 2.897607 2.132755 2.622616 3.771895 10 H 3.287637 3.623393 2.424916 2.662578 3.911053 11 H 3.392861 3.795902 1.102591 2.177672 4.312973 12 H 2.177673 1.102591 3.795902 3.392861 2.515385 13 C 2.889932 2.517545 1.491062 2.498093 3.983416 14 H 3.840826 3.289768 2.151942 3.402212 4.938387 15 H 3.462252 3.260975 2.124659 2.974423 4.486477 16 C 2.498090 1.491062 2.517545 2.889928 3.469769 17 H 3.402216 2.151943 3.289783 3.840835 4.315907 18 H 2.974403 2.124657 3.260958 3.462224 3.799292 19 O 4.538621 3.690030 3.690018 4.538616 5.415748 20 C 3.784319 2.809852 3.749310 4.181238 4.497953 21 O 4.529146 3.354232 4.821308 5.164031 5.124214 22 C 4.181239 3.749322 2.809848 3.784314 5.095547 23 O 5.164033 4.821325 3.354232 4.529141 6.116910 6 7 8 9 10 6 H 0.000000 7 C 3.771903 0.000000 8 H 3.911078 1.093862 0.000000 9 C 3.263068 1.423339 2.239060 0.000000 10 H 2.924432 2.239061 2.681623 1.093862 0.000000 11 H 2.515384 3.660199 4.408208 2.539726 2.518760 12 H 4.312974 2.539721 2.518745 3.660199 4.408196 13 C 3.469773 3.178630 4.066184 2.817288 3.528724 14 H 4.315906 3.398518 4.432391 2.879191 3.674746 15 H 3.799312 4.264277 5.087545 3.868043 4.451079 16 C 3.983411 2.817290 3.528721 3.178648 4.066194 17 H 4.938396 2.879213 3.674755 3.398564 4.432431 18 H 4.486445 3.868044 4.451076 4.264287 5.087542 19 O 5.415742 2.363923 3.336159 2.363923 3.336162 20 C 5.095549 1.488271 2.245170 2.336580 3.339739 21 O 6.116913 2.501884 2.931425 3.546121 4.526810 22 C 4.497944 2.336580 3.339736 1.488270 2.245171 23 O 5.124200 3.546122 4.526806 2.501884 2.931425 11 12 13 14 15 11 H 0.000000 12 H 4.880677 0.000000 13 C 2.206816 3.507061 0.000000 14 H 2.492170 4.170180 1.124275 0.000000 15 H 2.591272 4.214772 1.125656 1.800751 0.000000 16 C 3.507063 2.206817 1.522216 2.179622 2.171013 17 H 4.170200 2.492165 2.179622 2.290581 2.903167 18 H 4.214755 2.591281 2.171013 2.903183 2.263931 19 O 4.100746 4.100766 3.346306 2.760886 4.390275 20 C 4.452744 2.949743 3.484573 3.328352 4.571832 21 O 5.594329 3.104901 4.337409 4.175560 5.341105 22 C 2.949732 4.452758 2.944875 2.420013 3.967474 23 O 3.104890 5.594348 3.472613 2.696666 4.299093 16 17 18 19 20 16 C 0.000000 17 H 1.124275 0.000000 18 H 1.125656 1.800752 0.000000 19 O 3.346330 2.760946 4.390310 0.000000 20 C 2.944878 2.420038 3.967490 1.409447 0.000000 21 O 3.472604 2.696663 4.299104 2.233568 1.220947 22 C 3.484605 3.328421 4.571864 1.409447 2.279610 23 O 4.337450 4.175639 5.341148 2.233568 3.406709 21 22 23 21 O 0.000000 22 C 3.406709 0.000000 23 O 4.437140 1.220947 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225206 0.8831392 0.6764553 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7807877371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.006926 0.000000 -0.003679 Rot= 0.999999 0.000000 0.001099 0.000000 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513508435963E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001890729 0.002711334 -0.001657767 2 6 0.010350098 0.002191979 -0.004926422 3 6 0.010350181 -0.002191766 -0.004926487 4 6 -0.001890851 -0.002711391 -0.001657914 5 1 -0.000450178 -0.000105408 0.000558882 6 1 -0.000450182 0.000105401 0.000558907 7 6 -0.008068201 -0.004812337 0.006985051 8 1 0.000842140 0.000567189 -0.000241938 9 6 -0.008068084 0.004812146 0.006985579 10 1 0.000842188 -0.000567162 -0.000241946 11 1 0.000011301 -0.000090793 -0.000074277 12 1 0.000011265 0.000090798 -0.000074207 13 6 -0.000220173 0.000067637 0.000154794 14 1 -0.000057329 -0.000039099 0.000184240 15 1 -0.000143689 0.000057666 -0.000206011 16 6 -0.000219995 -0.000067703 0.000154768 17 1 -0.000057217 0.000039127 0.000183974 18 1 -0.000143560 -0.000057688 -0.000205922 19 8 -0.000481081 -0.000000001 -0.001041225 20 6 -0.000336913 -0.000052192 -0.000185891 21 8 0.000203889 0.000236826 -0.000070059 22 6 -0.000336730 0.000052278 -0.000186074 23 8 0.000203849 -0.000236842 -0.000070057 ------------------------------------------------------------------- Cartesian Forces: Max 0.010350181 RMS 0.002897498 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 = 0.000007409 at pt 45 Maximum DWI gradient std dev = 0.025323857 at pt 37 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 0.26537 # 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 -2.377313 -0.688818 -0.660794 2 6 0 -1.401909 -1.347836 0.125556 3 6 0 -1.401883 1.347849 0.125588 4 6 0 -2.377300 0.688869 -0.660776 5 1 0 -2.999456 -1.260405 -1.364042 6 1 0 -2.999435 1.260486 -1.364008 7 6 0 0.201022 -0.718858 -1.067902 8 1 0 -0.101701 -1.333825 -1.921456 9 6 0 0.201032 0.718867 -1.067897 10 1 0 -0.101692 1.333845 -1.921443 11 1 0 -1.274510 2.439626 0.034497 12 1 0 -1.274557 -2.439613 0.034440 13 6 0 -1.031337 0.761171 1.447092 14 1 0 -0.021698 1.144474 1.760482 15 1 0 -1.764227 1.133302 2.215291 16 6 0 -1.031367 -0.761197 1.447078 17 1 0 -0.021749 -1.144544 1.760481 18 1 0 -1.764287 -1.133314 2.215255 19 8 0 2.011105 -0.000011 0.279128 20 6 0 1.358600 -1.139791 -0.231583 21 8 0 1.821635 -2.218373 0.105566 22 6 0 1.358617 1.139780 -0.231579 23 8 0 1.821669 2.218354 0.105572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415649 0.000000 3 C 2.391208 2.695685 0.000000 4 C 1.377688 2.391208 1.415649 0.000000 5 H 1.099242 2.186025 3.402092 2.163639 0.000000 6 H 2.163639 3.402092 2.186024 1.099242 2.520891 7 C 2.610450 2.095076 2.874891 2.965669 3.259453 8 H 2.680245 2.425076 3.615555 3.295294 2.951794 9 C 2.965665 2.874892 2.095080 2.610449 3.774698 10 H 3.295278 3.615547 2.425083 2.680237 3.929106 11 H 3.389213 3.790697 1.102949 2.182819 4.315273 12 H 2.182820 1.102949 3.790697 3.389213 2.514271 13 C 2.890900 2.516285 1.492605 2.501990 3.982806 14 H 3.843496 3.284749 2.149221 3.408655 4.940965 15 H 3.459461 3.264095 2.131710 2.974079 4.479649 16 C 2.501987 1.492605 2.516286 2.890896 3.467706 17 H 3.408657 2.149221 3.284764 3.843503 4.317732 18 H 2.974061 2.131709 3.264080 3.459435 3.788557 19 O 4.540498 3.672721 3.672708 4.540493 5.421653 20 C 3.787432 2.791279 3.733120 4.181525 4.504405 21 O 4.534094 3.339082 4.807225 5.164339 5.130339 22 C 4.181527 3.733133 2.791275 3.787428 5.102564 23 O 5.164341 4.807241 3.339082 4.534089 6.124115 6 7 8 9 10 6 H 0.000000 7 C 3.774706 0.000000 8 H 3.929130 1.094706 0.000000 9 C 3.259451 1.437724 2.243603 0.000000 10 H 2.951785 2.243604 2.667671 1.094706 0.000000 11 H 2.514270 3.656296 4.409101 2.520617 2.534552 12 H 4.315274 2.520613 2.534539 3.656296 4.409090 13 C 3.467709 3.167711 4.074353 2.801016 3.541077 14 H 4.317732 3.394314 4.439036 2.868881 3.687659 15 H 3.788574 4.251125 5.095429 3.848808 4.462826 16 C 3.982800 2.801018 3.541074 3.167727 4.074363 17 H 4.940973 2.868900 3.687666 3.394356 4.439073 18 H 4.479619 3.848810 4.462822 4.251134 5.095426 19 O 5.421647 2.368043 3.329501 2.368043 3.329503 20 C 5.102566 1.488825 2.241829 2.343927 3.332709 21 O 6.124118 2.500392 2.930950 3.553976 4.519536 22 C 4.504396 2.343927 3.332707 1.488825 2.241830 23 O 5.130324 3.553977 4.519533 2.500392 2.930949 11 12 13 14 15 11 H 0.000000 12 H 4.879238 0.000000 13 C 2.207208 3.507101 0.000000 14 H 2.495191 4.170678 1.124502 0.000000 15 H 2.588854 4.214453 1.125051 1.800940 0.000000 16 C 3.507103 2.207208 1.522368 2.179274 2.171719 17 H 4.170696 2.495185 2.179274 2.289018 2.903734 18 H 4.214438 2.588863 2.171719 2.903748 2.266616 19 O 4.099627 4.099646 3.346640 2.763430 4.391613 20 C 4.451549 2.948528 3.484739 3.330377 4.572329 21 O 5.593578 3.104901 4.337837 4.176765 5.342572 22 C 2.948517 4.451564 2.945023 2.423551 3.967288 23 O 3.104890 5.593597 3.473141 2.699991 4.299640 16 17 18 19 20 16 C 0.000000 17 H 1.124502 0.000000 18 H 1.125051 1.800941 0.000000 19 O 3.346662 2.763487 4.391646 0.000000 20 C 2.945026 2.423572 3.967302 1.409144 0.000000 21 O 3.473131 2.699984 4.299649 2.233193 1.221233 22 C 3.484771 3.330443 4.572361 1.409144 2.279571 23 O 4.337877 4.176841 5.342614 2.233193 3.406647 21 22 23 21 O 0.000000 22 C 3.406647 0.000000 23 O 4.436727 1.221233 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247990 0.8852891 0.6773861 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9865602504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= 0.000019 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.541894899727E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.74D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.56D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003299393 0.004531553 -0.002928074 2 6 0.020260735 0.004683286 -0.010319498 3 6 0.020260661 -0.004683348 -0.010319741 4 6 -0.003299466 -0.004531415 -0.002928205 5 1 -0.000970744 -0.000271251 0.001099364 6 1 -0.000970727 0.000271238 0.001099363 7 6 -0.016031961 -0.008504452 0.014362856 8 1 0.001483682 0.000922058 -0.000662790 9 6 -0.016031757 0.008504400 0.014363164 10 1 0.001483653 -0.000922055 -0.000662778 11 1 0.000037830 -0.000166272 -0.000154884 12 1 0.000037804 0.000166281 -0.000154859 13 6 -0.000353008 0.000094828 0.000175287 14 1 -0.000104168 -0.000089001 0.000396547 15 1 -0.000318036 0.000144366 -0.000438986 16 6 -0.000352645 -0.000094793 0.000175117 17 1 -0.000104093 0.000089029 0.000396441 18 1 -0.000317920 -0.000144397 -0.000438949 19 8 -0.000928105 -0.000000015 -0.002170762 20 6 -0.000740289 -0.000083893 -0.000302245 21 8 0.000499063 0.000438978 -0.000142035 22 6 -0.000740164 0.000083857 -0.000302281 23 8 0.000499048 -0.000438979 -0.000142052 ------------------------------------------------------------------- Cartesian Forces: Max 0.020260735 RMS 0.005710094 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 = 0.000008239 at pt 13 Maximum DWI gradient std dev = 0.015095033 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.53065 # 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 -2.379987 -0.685008 -0.663159 2 6 0 -1.385088 -1.343905 0.116929 3 6 0 -1.385061 1.343918 0.116961 4 6 0 -2.379974 0.685059 -0.663141 5 1 0 -3.009581 -1.263545 -1.353468 6 1 0 -3.009560 1.263625 -1.353434 7 6 0 0.187764 -0.725666 -1.055734 8 1 0 -0.088299 -1.326248 -1.929724 9 6 0 0.187774 0.725675 -1.055728 10 1 0 -0.088290 1.326268 -1.929711 11 1 0 -1.273973 2.438503 0.032945 12 1 0 -1.274019 -2.438490 0.032887 13 6 0 -1.031607 0.761233 1.447141 14 1 0 -0.022664 1.143631 1.764442 15 1 0 -1.767536 1.134822 2.210806 16 6 0 -1.031636 -0.761259 1.447128 17 1 0 -0.022714 -1.143701 1.764439 18 1 0 -1.767595 -1.134834 2.210770 19 8 0 2.010551 -0.000011 0.277739 20 6 0 1.357932 -1.139812 -0.231773 21 8 0 1.821977 -2.218121 0.105470 22 6 0 1.357949 1.139801 -0.231770 23 8 0 1.822011 2.218103 0.105476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425660 0.000000 3 C 2.390607 2.687823 0.000000 4 C 1.370066 2.390607 1.425660 0.000000 5 H 1.098918 2.192602 3.405890 2.161021 0.000000 6 H 2.161021 3.405890 2.192601 1.098918 2.527170 7 C 2.597905 2.056993 2.851696 2.955935 3.255914 8 H 2.695776 2.422966 3.605593 3.301722 2.978236 9 C 2.955931 2.851697 2.056996 2.597904 3.777396 10 H 3.301705 3.605585 2.422972 2.695768 3.946280 11 H 3.385875 3.784972 1.103411 2.186857 4.317365 12 H 2.186857 1.103411 3.784972 3.385875 2.512897 13 C 2.891904 2.515158 1.494601 2.505432 3.981899 14 H 3.846315 3.279989 2.147192 3.414727 4.943433 15 H 3.456379 3.267212 2.138737 2.972699 4.472012 16 C 2.505429 1.494601 2.515159 2.891900 3.465241 17 H 3.414729 2.147193 3.280004 3.846321 4.319385 18 H 2.972682 2.138737 3.267198 3.456354 3.776624 19 O 4.542172 3.655444 3.655431 4.542168 5.427622 20 C 3.790116 2.772617 3.716792 4.181887 4.510951 21 O 4.538472 3.324101 4.793052 5.164844 5.136503 22 C 4.181888 3.716805 2.772613 3.790112 5.109755 23 O 5.164846 4.793069 3.324100 4.538466 6.131449 6 7 8 9 10 6 H 0.000000 7 C 3.777404 0.000000 8 H 3.946305 1.095797 0.000000 9 C 3.255912 1.451341 2.247326 0.000000 10 H 2.978227 2.247326 2.652516 1.095796 0.000000 11 H 2.512896 3.651556 4.408089 2.501138 2.548515 12 H 4.317366 2.501134 2.548502 3.651556 4.408078 13 C 3.465244 3.156282 4.080518 2.784333 3.551372 14 H 4.319385 3.389976 4.444263 2.858729 3.699247 15 H 3.776641 4.237322 5.101049 3.828953 4.472181 16 C 3.981894 2.784334 3.551370 3.156298 4.080528 17 H 4.943440 2.858746 3.699253 3.390017 4.444299 18 H 4.471983 3.828955 4.472177 4.237331 5.101046 19 O 5.427616 2.372188 3.322193 2.372187 3.322196 20 C 5.109757 1.489873 2.238165 2.351215 3.325072 21 O 6.131452 2.499294 2.930291 3.561592 4.511516 22 C 4.510942 2.351216 3.325069 1.489872 2.238165 23 O 5.136489 3.561593 4.511513 2.499293 2.930291 11 12 13 14 15 11 H 0.000000 12 H 4.876994 0.000000 13 C 2.207245 3.506723 0.000000 14 H 2.498109 4.170823 1.124666 0.000000 15 H 2.585782 4.213722 1.124431 1.801082 0.000000 16 C 3.506725 2.207245 1.522492 2.178834 2.172528 17 H 4.170841 2.498103 2.178834 2.287332 2.904362 18 H 4.213707 2.585790 2.172528 2.904375 2.269656 19 O 4.098094 4.098113 3.346897 2.766255 4.393010 20 C 4.449870 2.946825 3.484627 3.332421 4.572604 21 O 5.592344 3.104678 4.338153 4.178070 5.344088 22 C 2.946814 4.449884 2.944832 2.427132 3.966719 23 O 3.104666 5.592363 3.473567 2.703605 4.300088 16 17 18 19 20 16 C 0.000000 17 H 1.124666 0.000000 18 H 1.124431 1.801083 0.000000 19 O 3.346919 2.766310 4.393042 0.000000 20 C 2.944834 2.427151 3.966732 1.408779 0.000000 21 O 3.473557 2.703598 4.300096 2.232767 1.221402 22 C 3.484658 3.332486 4.572635 1.408780 2.279613 23 O 4.338193 4.178145 5.344129 2.232767 3.406566 21 22 23 21 O 0.000000 22 C 3.406566 0.000000 23 O 4.436224 1.221402 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272436 0.8875275 0.6783269 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2141355785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000009 0.000000 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.587048279680E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.14D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.85D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004096275 0.005245785 -0.003698230 2 6 0.028162368 0.006913382 -0.015124961 3 6 0.028162143 -0.006913477 -0.015125271 4 6 -0.004096372 -0.005245607 -0.003698389 5 1 -0.001402526 -0.000422592 0.001589124 6 1 -0.001402502 0.000422573 0.001589120 7 6 -0.022599157 -0.011016005 0.020534161 8 1 0.001848682 0.001247598 -0.000816535 9 6 -0.022598869 0.011015971 0.020534503 10 1 0.001848630 -0.001247588 -0.000816532 11 1 0.000100919 -0.000246612 -0.000234302 12 1 0.000100895 0.000246618 -0.000234279 13 6 -0.000344429 0.000101108 -0.000100526 14 1 -0.000156121 -0.000126314 0.000588111 15 1 -0.000487881 0.000227618 -0.000704147 16 6 -0.000344059 -0.000101060 -0.000100725 17 1 -0.000156061 0.000126338 0.000588020 18 1 -0.000487772 -0.000227635 -0.000704133 19 8 -0.001227508 -0.000000026 -0.003321479 20 6 -0.001217991 -0.000110580 -0.000072309 21 8 0.000805887 0.000654115 -0.000299424 22 6 -0.001217868 0.000110528 -0.000072347 23 8 0.000805867 -0.000654138 -0.000299450 ------------------------------------------------------------------- Cartesian Forces: Max 0.028162368 RMS 0.007989238 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 = 0.000009889 at pt 28 Maximum DWI gradient std dev = 0.008861502 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.79594 # 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 -2.382297 -0.682000 -0.665253 2 6 0 -1.368381 -1.339718 0.107814 3 6 0 -1.368355 1.339731 0.107845 4 6 0 -2.382285 0.682051 -0.665234 5 1 0 -3.019806 -1.266830 -1.342285 6 1 0 -3.019785 1.266910 -1.342251 7 6 0 0.174336 -0.731942 -1.043331 8 1 0 -0.076347 -1.318238 -1.936083 9 6 0 0.174346 0.731951 -1.043325 10 1 0 -0.076339 1.318258 -1.936070 11 1 0 -1.272968 2.436942 0.031164 12 1 0 -1.273015 -2.436929 0.031106 13 6 0 -1.031764 0.761280 1.446950 14 1 0 -0.023779 1.142787 1.768689 15 1 0 -1.771188 1.136515 2.205501 16 6 0 -1.031792 -0.761305 1.446936 17 1 0 -0.023828 -1.142857 1.768687 18 1 0 -1.771246 -1.136527 2.205466 19 8 0 2.010028 -0.000011 0.276189 20 6 0 1.357127 -1.139860 -0.231695 21 8 0 1.822362 -2.217825 0.105309 22 6 0 1.357145 1.139849 -0.231692 23 8 0 1.822396 2.217806 0.105315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434661 0.000000 3 C 2.390221 2.679449 0.000000 4 C 1.364051 2.390221 1.434660 0.000000 5 H 1.098552 2.198933 3.409447 2.159391 0.000000 6 H 2.159391 3.409448 2.198932 1.098552 2.533740 7 C 2.584920 2.018539 2.827884 2.945954 3.252388 8 H 2.708729 2.418124 3.593289 3.306594 3.003196 9 C 2.945950 2.827885 2.018543 2.584919 3.779829 10 H 3.306577 3.593281 2.418130 2.708721 3.962229 11 H 3.382811 3.778642 1.104016 2.189794 4.319228 12 H 2.189794 1.104016 3.778642 3.382811 2.511298 13 C 2.892818 2.514117 1.497030 2.508288 3.980625 14 H 3.849225 3.275560 2.145943 3.420353 4.945766 15 H 3.452779 3.270211 2.145631 2.970034 4.463396 16 C 2.508285 1.497030 2.514118 2.892813 3.462298 17 H 3.420355 2.145944 3.275574 3.849231 4.320810 18 H 2.970017 2.145630 3.270196 3.452754 3.763299 19 O 4.543560 3.638242 3.638230 4.543556 5.433555 20 C 3.792216 2.753834 3.700258 4.182167 4.517419 21 O 4.542211 3.309367 4.778795 5.165469 5.142617 22 C 4.182169 3.700271 2.753831 3.792212 5.116954 23 O 5.165471 4.778811 3.309367 4.542205 6.138823 6 7 8 9 10 6 H 0.000000 7 C 3.779838 0.000000 8 H 3.962254 1.097084 0.000000 9 C 3.252385 1.463892 2.250142 0.000000 10 H 3.003187 2.250143 2.636497 1.097084 0.000000 11 H 2.511297 3.645689 4.404922 2.481177 2.559957 12 H 4.319229 2.481173 2.559944 3.645690 4.404911 13 C 3.462301 3.144182 4.084376 2.767134 3.559197 14 H 4.320811 3.385456 4.448005 2.848766 3.709285 15 H 3.763315 4.222689 5.104020 3.808366 4.478633 16 C 3.980620 2.767135 3.559195 3.144198 4.084385 17 H 4.945773 2.848783 3.709291 3.385497 4.448041 18 H 4.463367 3.808367 4.478630 4.222698 5.104018 19 O 5.433549 2.376261 3.314337 2.376260 3.314340 20 C 5.116956 1.491356 2.234190 2.358260 3.316936 21 O 6.138826 2.498641 2.929442 3.568822 4.502907 22 C 4.517410 2.358261 3.316933 1.491356 2.234191 23 O 5.142602 3.568823 4.502903 2.498641 2.929442 11 12 13 14 15 11 H 0.000000 12 H 4.873871 0.000000 13 C 2.206915 3.505902 0.000000 14 H 2.500861 4.170630 1.124766 0.000000 15 H 2.582069 4.212562 1.123811 1.801189 0.000000 16 C 3.505904 2.206915 1.522585 2.178345 2.173442 17 H 4.170647 2.500855 2.178345 2.285644 2.905101 18 H 4.212547 2.582076 2.173442 2.905114 2.273042 19 O 4.095954 4.095974 3.347049 2.769461 4.394489 20 C 4.447472 2.944333 3.484104 3.334504 4.572545 21 O 5.590475 3.104008 4.338328 4.179567 5.345653 22 C 2.944322 4.447487 2.944153 2.430737 3.965651 23 O 3.103996 5.590494 3.473856 2.707553 4.300444 16 17 18 19 20 16 C 0.000000 17 H 1.124766 0.000000 18 H 1.123811 1.801190 0.000000 19 O 3.347071 2.769516 4.394521 0.000000 20 C 2.944154 2.430756 3.965663 1.408361 0.000000 21 O 3.473846 2.707545 4.300451 2.232289 1.221484 22 C 3.484135 3.334569 4.572576 1.408361 2.279709 23 O 4.338368 4.179642 5.345694 2.232289 3.406460 21 22 23 21 O 0.000000 22 C 3.406460 0.000000 23 O 4.435631 1.221484 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299226 0.8898928 0.6792975 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4705613790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000041 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.645149119756E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.94D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004267595 0.005066238 -0.003951935 2 6 0.033901568 0.008852985 -0.019202370 3 6 0.033901233 -0.008853080 -0.019202731 4 6 -0.004267704 -0.005066057 -0.003952103 5 1 -0.001714468 -0.000543481 0.002006020 6 1 -0.001714440 0.000543456 0.002006013 7 6 -0.027622830 -0.012266121 0.025428212 8 1 0.001945705 0.001511901 -0.000738381 9 6 -0.027622485 0.012266097 0.025428578 10 1 0.001945640 -0.001511888 -0.000738381 11 1 0.000216749 -0.000349987 -0.000328638 12 1 0.000216734 0.000349993 -0.000328618 13 6 -0.000184586 0.000088038 -0.000663723 14 1 -0.000212660 -0.000144927 0.000756413 15 1 -0.000651838 0.000302463 -0.000993745 16 6 -0.000184213 -0.000087972 -0.000663947 17 1 -0.000212606 0.000144948 0.000756324 18 1 -0.000651731 -0.000302469 -0.000993744 19 8 -0.001381735 -0.000000035 -0.004462580 20 6 -0.001823450 -0.000141431 0.000460492 21 8 0.001104029 0.000883218 -0.000540786 22 6 -0.001823313 0.000141372 0.000460447 23 8 0.001103998 -0.000883262 -0.000540818 ------------------------------------------------------------------- Cartesian Forces: Max 0.033901568 RMS 0.009705110 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 = 0.000008190 at pt 45 Maximum DWI gradient std dev = 0.005799598 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.06123 # 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 -2.384235 -0.679675 -0.667064 2 6 0 -1.351831 -1.335287 0.098262 3 6 0 -1.351805 1.335301 0.098293 4 6 0 -2.384223 0.679727 -0.667046 5 1 0 -3.029966 -1.270214 -1.330582 6 1 0 -3.029945 1.270294 -1.330548 7 6 0 0.160801 -0.737668 -1.030699 8 1 0 -0.066073 -1.309969 -1.940486 9 6 0 0.160811 0.737677 -1.030694 10 1 0 -0.066065 1.309989 -1.940472 11 1 0 -1.271364 2.434947 0.029078 12 1 0 -1.271411 -2.434934 0.029020 13 6 0 -1.031796 0.761311 1.446476 14 1 0 -0.025059 1.142006 1.773195 15 1 0 -1.775194 1.138346 2.199331 16 6 0 -1.031825 -0.761337 1.446462 17 1 0 -0.025108 -1.142076 1.773192 18 1 0 -1.775252 -1.138358 2.199295 19 8 0 2.009545 -0.000011 0.274470 20 6 0 1.356135 -1.139923 -0.231330 21 8 0 1.822789 -2.217486 0.105075 22 6 0 1.356152 1.139912 -0.231327 23 8 0 1.822823 2.217468 0.105081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442708 0.000000 3 C 2.389939 2.670588 0.000000 4 C 1.359402 2.389939 1.442708 0.000000 5 H 1.098163 2.204987 3.412714 2.158595 0.000000 6 H 2.158595 3.412714 2.204986 1.098163 2.540508 7 C 2.571536 1.979838 2.803533 2.935710 3.248774 8 H 2.718960 2.410458 3.578711 3.309736 3.026256 9 C 2.935706 2.803534 1.979841 2.571535 3.781880 10 H 3.309719 3.578703 2.410463 2.718952 3.976697 11 H 3.379936 3.771728 1.104756 2.191767 4.320831 12 H 2.191767 1.104756 3.771728 3.379936 2.509504 13 C 2.893541 2.513131 1.499822 2.510515 3.978923 14 H 3.852155 3.271500 2.145441 3.425512 4.947900 15 H 3.448529 3.273010 2.152303 2.966035 4.453752 16 C 2.510512 1.499822 2.513132 2.893537 3.458829 17 H 3.425514 2.145441 3.271514 3.852161 4.321922 18 H 2.966018 2.152303 3.272996 3.448505 3.748563 19 O 4.544637 3.621168 3.621156 4.544633 5.439327 20 C 3.793686 2.734937 3.683520 4.182254 4.523629 21 O 4.545339 3.294926 4.764493 5.166136 5.148561 22 C 4.182255 3.683533 2.734933 3.793682 5.123974 23 O 5.166138 4.764509 3.294925 4.545334 6.146106 6 7 8 9 10 6 H 0.000000 7 C 3.781888 0.000000 8 H 3.976722 1.098504 0.000000 9 C 3.248771 1.475345 2.252121 0.000000 10 H 3.026246 2.252122 2.619957 1.098504 0.000000 11 H 2.509503 3.638641 4.399580 2.460684 2.568541 12 H 4.320831 2.460680 2.568529 3.638642 4.399569 13 C 3.458832 3.131393 4.085870 2.749407 3.564422 14 H 4.321923 3.380761 4.450314 2.838983 3.717691 15 H 3.748580 4.207208 5.104255 3.787045 4.482026 16 C 3.978918 2.749408 3.564420 3.131409 4.085879 17 H 4.947906 2.838999 3.717697 3.380800 4.450349 18 H 4.453723 3.787046 4.482023 4.207217 5.104253 19 O 5.439321 2.380223 3.306087 2.380221 3.306089 20 C 5.123975 1.493193 2.229979 2.364987 3.308457 21 O 6.146109 2.498410 2.928431 3.575631 4.493898 22 C 4.523620 2.364988 3.308454 1.493192 2.229979 23 O 5.148546 3.575632 4.493894 2.498410 2.928431 11 12 13 14 15 11 H 0.000000 12 H 4.869882 0.000000 13 C 2.206234 3.504651 0.000000 14 H 2.503382 4.170137 1.124809 0.000000 15 H 2.577793 4.210983 1.123204 1.801272 0.000000 16 C 3.504653 2.206234 1.522648 2.177854 2.174444 17 H 4.170154 2.503376 2.177854 2.284082 2.905980 18 H 4.210969 2.577801 2.174444 2.905994 2.276704 19 O 4.093116 4.093136 3.347083 2.773083 4.396043 20 C 4.444239 2.940890 3.483093 3.336618 4.572072 21 O 5.587907 3.102764 4.338346 4.181310 5.347243 22 C 2.940879 4.444254 2.942900 2.434308 3.964017 23 O 3.102752 5.587926 3.473987 2.711806 4.300711 16 17 18 19 20 16 C 0.000000 17 H 1.124809 0.000000 18 H 1.123204 1.801273 0.000000 19 O 3.347105 2.773137 4.396075 0.000000 20 C 2.942901 2.434326 3.964029 1.407898 0.000000 21 O 3.473977 2.711797 4.300718 2.231764 1.221506 22 C 3.483125 3.336681 4.572103 1.407898 2.279835 23 O 4.338386 4.181385 5.347284 2.231764 3.406324 21 22 23 21 O 0.000000 22 C 3.406324 0.000000 23 O 4.434954 1.221506 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328572 0.8923970 0.6803050 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7581192972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.712930551085E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004018959 0.004462088 -0.003852334 2 6 0.038014486 0.010529479 -0.022620491 3 6 0.038014055 -0.010529560 -0.022620889 4 6 -0.004019080 -0.004461920 -0.003852491 5 1 -0.001920359 -0.000635150 0.002353252 6 1 -0.001920328 0.000635118 0.002353244 7 6 -0.031418669 -0.012657869 0.029340901 8 1 0.001850245 0.001708068 -0.000517787 9 6 -0.031418295 0.012657854 0.029341289 10 1 0.001850176 -0.001708052 -0.000517789 11 1 0.000370041 -0.000462549 -0.000435848 12 1 0.000370030 0.000462556 -0.000435824 13 6 0.000075676 0.000064374 -0.001434294 14 1 -0.000272022 -0.000144988 0.000898822 15 1 -0.000804833 0.000364586 -0.001291180 16 6 0.000076053 -0.000064285 -0.001434539 17 1 -0.000271974 0.000145007 0.000898735 18 1 -0.000804728 -0.000364580 -0.001291189 19 8 -0.001427778 -0.000000046 -0.005563518 20 6 -0.002542173 -0.000164983 0.001181834 21 8 0.001380253 0.001110273 -0.000840822 22 6 -0.002542031 0.000164913 0.001181780 23 8 0.001380214 -0.001110334 -0.000840860 ------------------------------------------------------------------- Cartesian Forces: Max 0.038014486 RMS 0.011003583 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 = 0.000005989 at pt 45 Maximum DWI gradient std dev = 0.004171076 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.32652 # 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 -2.385816 -0.677893 -0.668604 2 6 0 -1.335464 -1.330645 0.088346 3 6 0 -1.335439 1.330658 0.088377 4 6 0 -2.385804 0.677945 -0.668586 5 1 0 -3.039916 -1.273648 -1.318457 6 1 0 -3.039895 1.273728 -1.318422 7 6 0 0.147219 -0.742880 -1.017860 8 1 0 -0.057553 -1.301596 -1.943030 9 6 0 0.147229 0.742889 -1.017854 10 1 0 -0.057545 1.301617 -1.943016 11 1 0 -1.269121 2.432559 0.026653 12 1 0 -1.269168 -2.432546 0.026596 13 6 0 -1.031705 0.761329 1.445702 14 1 0 -0.026508 1.141337 1.777900 15 1 0 -1.779528 1.140271 2.192314 16 6 0 -1.031734 -0.761355 1.445688 17 1 0 -0.026557 -1.141407 1.777896 18 1 0 -1.779585 -1.140283 2.192278 19 8 0 2.009106 -0.000011 0.272588 20 6 0 1.354929 -1.139991 -0.230678 21 8 0 1.823255 -2.217111 0.104765 22 6 0 1.354946 1.139980 -0.230675 23 8 0 1.823289 2.217092 0.104770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449929 0.000000 3 C 2.389684 2.661303 0.000000 4 C 1.355838 2.389684 1.449929 0.000000 5 H 1.097761 2.210769 3.415675 2.158450 0.000000 6 H 2.158450 3.415675 2.210768 1.097761 2.547375 7 C 2.557824 1.941007 2.778776 2.925224 3.244981 8 H 2.726532 2.400081 3.562074 3.311124 3.047190 9 C 2.925220 2.778777 1.941011 2.557823 3.783474 10 H 3.311107 3.562065 2.400086 2.726523 3.989561 11 H 3.377174 3.764294 1.105619 2.192945 4.322153 12 H 2.192946 1.105619 3.764294 3.377174 2.507541 13 C 2.894005 2.512179 1.502904 2.512120 3.976760 14 H 3.855037 3.267821 2.145607 3.430204 4.949769 15 H 3.443568 3.275562 2.158707 2.960754 4.443095 16 C 2.512117 1.502905 2.512180 2.894001 3.454814 17 H 3.430206 2.145608 3.267836 3.855044 4.322641 18 H 2.960737 2.158706 3.275548 3.443544 3.732490 19 O 4.545405 3.604259 3.604247 4.545400 5.444832 20 C 3.794533 2.715942 3.666604 4.182073 4.529436 21 O 4.547919 3.280793 4.750187 5.166778 5.154233 22 C 4.182074 3.666616 2.715939 3.794529 5.130661 23 O 5.166780 4.750203 3.280792 4.547914 6.153179 6 7 8 9 10 6 H 0.000000 7 C 3.783482 0.000000 8 H 3.989586 1.100015 0.000000 9 C 3.244979 1.485769 2.253399 0.000000 10 H 3.047180 2.253399 2.603213 1.100015 0.000000 11 H 2.507540 3.630487 4.392205 2.439677 2.574207 12 H 4.322153 2.439674 2.574195 3.630487 4.392194 13 C 3.454817 3.117955 4.085112 2.731178 3.567115 14 H 4.322643 3.375904 4.451315 2.829344 3.724496 15 H 3.732507 4.190922 5.101861 3.765034 4.482434 16 C 3.976755 2.731179 3.567113 3.117971 4.085121 17 H 4.949775 2.829360 3.724502 3.375943 4.451350 18 H 4.443067 3.765035 4.482431 4.190930 5.101858 19 O 5.444826 2.384058 3.297599 2.384057 3.297602 20 C 5.130663 1.495298 2.225616 2.371376 3.299793 21 O 6.153181 2.498548 2.927297 3.582029 4.484669 22 C 4.529427 2.371377 3.299789 1.495297 2.225617 23 O 5.154219 3.582031 4.484665 2.498548 2.927296 11 12 13 14 15 11 H 0.000000 12 H 4.865105 0.000000 13 C 2.205238 3.503011 0.000000 14 H 2.505635 4.169401 1.124804 0.000000 15 H 2.573055 4.209017 1.122615 1.801338 0.000000 16 C 3.503013 2.205238 1.522684 2.177402 2.175507 17 H 4.169418 2.505629 2.177402 2.282744 2.907010 18 H 4.209003 2.573062 2.175507 2.907022 2.280554 19 O 4.089578 4.089598 3.346994 2.777114 4.397652 20 C 4.440154 2.936455 3.481565 3.338744 4.571139 21 O 5.584650 3.100903 4.338204 4.183321 5.348824 22 C 2.936444 4.440169 2.941041 2.437784 3.961793 23 O 3.100891 5.584669 3.473951 2.716314 4.300892 16 17 18 19 20 16 C 0.000000 17 H 1.124803 0.000000 18 H 1.122615 1.801339 0.000000 19 O 3.347016 2.777168 4.397683 0.000000 20 C 2.941042 2.437802 3.961805 1.407401 0.000000 21 O 3.473940 2.716305 4.300899 2.231196 1.221490 22 C 3.481596 3.338807 4.571169 1.407401 2.279971 23 O 4.338244 4.183395 5.348865 2.231196 3.406155 21 22 23 21 O 0.000000 22 C 3.406155 0.000000 23 O 4.434202 1.221490 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360452 0.8950393 0.6813510 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0765969577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000099 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.788129615033E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003546706 0.003760009 -0.003557837 2 6 0.041023906 0.011962646 -0.025472113 3 6 0.041023405 -0.011962709 -0.025472552 4 6 -0.003546831 -0.003759863 -0.003557980 5 1 -0.002043698 -0.000703334 0.002642578 6 1 -0.002043669 0.000703294 0.002642571 7 6 -0.034313580 -0.012591516 0.032546388 8 1 0.001640114 0.001845631 -0.000230056 9 6 -0.034313204 0.012591509 0.032546795 10 1 0.001640045 -0.001845613 -0.000230060 11 1 0.000539842 -0.000572263 -0.000548786 12 1 0.000539839 0.000572271 -0.000548761 13 6 0.000385015 0.000036573 -0.002328975 14 1 -0.000332196 -0.000129699 0.001014548 15 1 -0.000942986 0.000412808 -0.001582673 16 6 0.000385396 -0.000036460 -0.002329238 17 1 -0.000332154 0.000129717 0.001014460 18 1 -0.000942882 -0.000412791 -0.001582690 19 8 -0.001406256 -0.000000053 -0.006605803 20 6 -0.003332036 -0.000175212 0.001995952 21 8 0.001625284 0.001324586 -0.001175811 22 6 -0.003331884 0.000175137 0.001995901 23 8 0.001625236 -0.001324668 -0.001175858 ------------------------------------------------------------------- Cartesian Forces: Max 0.041023906 RMS 0.012017159 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 = 0.000004258 at pt 45 Maximum DWI gradient std dev = 0.003058630 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.59182 # 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 -2.387073 -0.676523 -0.669895 2 6 0 -1.319289 -1.325831 0.078144 3 6 0 -1.319264 1.325844 0.078175 4 6 0 -2.387061 0.676575 -0.669877 5 1 0 -3.049555 -1.277097 -1.305988 6 1 0 -3.049533 1.277177 -1.305953 7 6 0 0.133641 -0.747642 -1.004837 8 1 0 -0.050726 -1.293236 -1.943904 9 6 0 0.133651 0.747651 -1.004831 10 1 0 -0.050719 1.293256 -1.943891 11 1 0 -1.266264 2.429836 0.023890 12 1 0 -1.266311 -2.429822 0.023833 13 6 0 -1.031497 0.761335 1.444629 14 1 0 -0.028124 1.140812 1.782739 15 1 0 -1.784144 1.142249 2.184509 16 6 0 -1.031526 -0.761361 1.444615 17 1 0 -0.028173 -1.140881 1.782735 18 1 0 -1.784201 -1.142260 2.184473 19 8 0 2.008711 -0.000011 0.270551 20 6 0 1.353501 -1.140058 -0.229754 21 8 0 1.823753 -2.216702 0.104377 22 6 0 1.353519 1.140047 -0.229750 23 8 0 1.823787 2.216683 0.104383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456477 0.000000 3 C 2.389414 2.651675 0.000000 4 C 1.353098 2.389414 1.456476 0.000000 5 H 1.097354 2.216306 3.418350 2.158789 0.000000 6 H 2.158789 3.418350 2.216306 1.097354 2.554274 7 C 2.543864 1.902145 2.753760 2.914538 3.240949 8 H 2.731657 2.387256 3.543666 3.310855 3.065970 9 C 2.914534 2.753761 1.902149 2.543863 3.784588 10 H 3.310838 3.543657 2.387261 2.731648 4.000831 11 H 3.374465 3.756432 1.106595 2.193495 4.323199 12 H 2.193495 1.106595 3.756432 3.374465 2.505425 13 C 2.894173 2.511248 1.506213 2.513140 3.974123 14 H 3.857818 3.264518 2.146350 3.434447 4.951319 15 H 3.437888 3.277847 2.164824 2.954298 4.431486 16 C 2.513137 1.506213 2.511250 2.894168 3.450252 17 H 3.434448 2.146350 3.264533 3.857824 4.322906 18 H 2.954282 2.164824 3.277834 3.437865 3.715187 19 O 4.545880 3.587534 3.587522 4.545875 5.449998 20 C 3.794797 2.696873 3.649544 4.181587 4.534751 21 O 4.550022 3.266964 4.735913 5.167347 5.159565 22 C 4.181589 3.649556 2.696870 3.794793 5.136918 23 O 5.167348 4.735929 3.266963 4.550017 6.159960 6 7 8 9 10 6 H 0.000000 7 C 3.784595 0.000000 8 H 4.000856 1.101595 0.000000 9 C 3.240947 1.495294 2.254124 0.000000 10 H 3.065960 2.254124 2.586491 1.101594 0.000000 11 H 2.505424 3.621378 4.383036 2.418217 2.577115 12 H 4.323199 2.418213 2.577104 3.621378 4.383025 13 C 3.450256 3.103940 4.082319 2.712492 3.567482 14 H 4.322907 3.370906 4.451176 2.819803 3.729815 15 H 3.715204 4.173909 5.097069 3.742397 4.480095 16 C 3.974118 2.712492 3.567481 3.103955 4.082328 17 H 4.951325 2.819819 3.729820 3.370944 4.451210 18 H 4.431457 3.742397 4.480092 4.173917 5.097066 19 O 5.449991 2.387771 3.289000 2.387770 3.289003 20 C 5.136920 1.497599 2.221178 2.377441 3.291066 21 O 6.159962 2.498993 2.926075 3.588060 4.475360 22 C 4.534742 2.377442 3.291062 1.497598 2.221178 23 O 5.159551 3.588062 4.475355 2.498993 2.926075 11 12 13 14 15 11 H 0.000000 12 H 4.859658 0.000000 13 C 2.203976 3.501041 0.000000 14 H 2.507613 4.168487 1.124757 0.000000 15 H 2.567947 4.206705 1.122049 1.801396 0.000000 16 C 3.501042 2.203976 1.522696 2.177017 2.176605 17 H 4.168504 2.507607 2.177017 2.281693 2.908186 18 H 4.206691 2.567955 2.176605 2.908198 2.284509 19 O 4.085396 4.085416 3.346786 2.781526 4.399289 20 C 4.435273 2.931078 3.479522 3.340866 4.569728 21 O 5.580770 3.098452 4.337906 4.185599 5.350366 22 C 2.931067 4.435288 2.938583 2.441117 3.958988 23 O 3.098440 5.580789 3.473751 2.721020 4.300988 16 17 18 19 20 16 C 0.000000 17 H 1.124757 0.000000 18 H 1.122049 1.801397 0.000000 19 O 3.346807 2.781579 4.399319 0.000000 20 C 2.938584 2.441134 3.958999 1.406880 0.000000 21 O 3.473740 2.721011 4.300994 2.230592 1.221451 22 C 3.479553 3.340929 4.569758 1.406880 2.280105 23 O 4.337946 4.185673 5.350407 2.230592 3.405954 21 22 23 21 O 0.000000 22 C 3.405954 0.000000 23 O 4.433385 1.221451 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394687 0.8978105 0.6824330 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4241156280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000124 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.869178582340E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.05D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002975295 0.003107882 -0.003169628 2 6 0.043234392 0.013153909 -0.027809107 3 6 0.043233850 -0.013153959 -0.027809593 4 6 -0.002975427 -0.003107765 -0.003169758 5 1 -0.002105279 -0.000753980 0.002885323 6 1 -0.002105254 0.000753934 0.002885319 7 6 -0.036499886 -0.012310444 0.035192306 8 1 0.001374686 0.001938636 0.000076093 9 6 -0.036499529 0.012310450 0.035192739 10 1 0.001374619 -0.001938617 0.000076088 11 1 0.000709544 -0.000671799 -0.000660741 12 1 0.000709549 0.000671807 -0.000660716 13 6 0.000707207 0.000008008 -0.003279963 14 1 -0.000391575 -0.000103193 0.001104879 15 1 -0.001064383 0.000448008 -0.001859368 16 6 0.000707588 -0.000007868 -0.003280239 17 1 -0.000391538 0.000103210 0.001104792 18 1 -0.001064281 -0.000447979 -0.001859393 19 8 -0.001350414 -0.000000058 -0.007581026 20 6 -0.004148766 -0.000173145 0.002838970 21 8 0.001834427 0.001521333 -0.001527924 22 6 -0.004148610 0.000173061 0.002838929 23 8 0.001834375 -0.001521430 -0.001527981 ------------------------------------------------------------------- Cartesian Forces: Max 0.043234392 RMS 0.012816647 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 = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002300508 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.85713 # 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 -2.388045 -0.675460 -0.670965 2 6 0 -1.303306 -1.320886 0.067727 3 6 0 -1.303281 1.320899 0.067758 4 6 0 -2.388033 0.675512 -0.670947 5 1 0 -3.058833 -1.280547 -1.293218 6 1 0 -3.058811 1.280627 -1.293183 7 6 0 0.120110 -0.752028 -0.991651 8 1 0 -0.045440 -1.284943 -1.943338 9 6 0 0.120120 0.752037 -0.991645 10 1 0 -0.045433 1.284964 -1.943324 11 1 0 -1.262853 2.426839 0.020805 12 1 0 -1.262900 -2.426826 0.020748 13 6 0 -1.031185 0.761331 1.443266 14 1 0 -0.029904 1.140446 1.787661 15 1 0 -1.789004 1.144249 2.175974 16 6 0 -1.031213 -0.761356 1.443252 17 1 0 -0.029953 -1.140516 1.787656 18 1 0 -1.789060 -1.144260 2.175938 19 8 0 2.008354 -0.000011 0.268368 20 6 0 1.351856 -1.140120 -0.228574 21 8 0 1.824275 -2.216264 0.103914 22 6 0 1.351873 1.140109 -0.228571 23 8 0 1.824309 2.216245 0.103920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462497 0.000000 3 C 2.389116 2.641784 0.000000 4 C 1.350972 2.389116 1.462497 0.000000 5 H 1.096943 2.221637 3.420780 2.159481 0.000000 6 H 2.159481 3.420781 2.221636 1.096943 2.561174 7 C 2.529732 1.863329 2.728629 2.903705 3.236658 8 H 2.734629 2.372319 3.523788 3.309094 3.082728 9 C 2.903700 2.728629 1.863333 2.529730 3.785246 10 H 3.309077 3.523779 2.372324 2.734620 4.010619 11 H 3.371775 3.748237 1.107675 2.193559 4.323993 12 H 2.193559 1.107675 3.748237 3.371775 2.503165 13 C 2.894030 2.510336 1.509694 2.513623 3.971016 14 H 3.860464 3.261576 2.147584 3.438268 4.952517 15 H 3.431509 3.279862 2.170647 2.946780 4.418981 16 C 2.513620 1.509694 2.510337 2.894026 3.445151 17 H 3.438269 2.147585 3.261591 3.860470 4.322674 18 H 2.946763 2.170647 3.279850 3.431485 3.696746 19 O 4.546086 3.571002 3.570990 4.546082 5.454787 20 C 3.794532 2.677752 3.632379 4.180787 4.539533 21 O 4.551720 3.253425 4.721698 5.167815 5.164522 22 C 4.180788 3.632391 2.677749 3.794528 5.142701 23 O 5.167817 4.721713 3.253424 4.551714 6.166411 6 7 8 9 10 6 H 0.000000 7 C 3.785254 0.000000 8 H 4.010643 1.103228 0.000000 9 C 3.236655 1.504065 2.254422 0.000000 10 H 3.082718 2.254422 2.569907 1.103228 0.000000 11 H 2.503165 3.611489 4.372331 2.396379 2.577556 12 H 4.323993 2.396376 2.577545 3.611489 4.372320 13 C 3.445154 3.089427 4.077746 2.693396 3.565794 14 H 4.322676 3.365789 4.450068 2.810322 3.733815 15 H 3.696763 4.156252 5.090159 3.719193 4.475316 16 C 3.971010 2.693396 3.565793 3.089442 4.077755 17 H 4.952523 2.810337 3.733821 3.365827 4.450102 18 H 4.418952 3.719193 4.475314 4.156259 5.090155 19 O 5.454781 2.391368 3.280360 2.391367 3.280363 20 C 5.142703 1.500033 2.216715 2.383214 3.282349 21 O 6.166413 2.499685 2.924796 3.593772 4.466048 22 C 4.539524 2.383215 3.282345 1.500033 2.216715 23 O 5.164508 3.593774 4.466043 2.499685 2.924795 11 12 13 14 15 11 H 0.000000 12 H 4.853665 0.000000 13 C 2.202495 3.498799 0.000000 14 H 2.509332 4.167456 1.124677 0.000000 15 H 2.562543 4.204088 1.121506 1.801453 0.000000 16 C 3.498800 2.202495 1.522687 2.176715 2.177719 17 H 4.167472 2.509326 2.176715 2.280961 2.909501 18 H 4.204074 2.562550 2.177719 2.909514 2.288509 19 O 4.080647 4.080667 3.346464 2.786286 4.400934 20 C 4.429683 2.924845 3.476988 3.342970 4.567843 21 O 5.576349 3.095465 4.337463 4.188136 5.351847 22 C 2.924834 4.429698 2.935554 2.444279 3.955624 23 O 3.095453 5.576368 3.473395 2.725883 4.301002 16 17 18 19 20 16 C 0.000000 17 H 1.124677 0.000000 18 H 1.121506 1.801454 0.000000 19 O 3.346486 2.786339 4.400964 0.000000 20 C 2.935555 2.444295 3.955635 1.406339 0.000000 21 O 3.473384 2.725873 4.301008 2.229956 1.221398 22 C 3.477019 3.343032 4.567873 1.406339 2.280229 23 O 4.337502 4.188209 5.351887 2.229957 3.405723 21 22 23 21 O 0.000000 22 C 3.405723 0.000000 23 O 4.432509 1.221398 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431035 0.9006983 0.6835462 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7981263763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000144 0.000000 0.000129 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.954789483413E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002372592 0.002548473 -0.002741388 2 6 0.044735459 0.014076052 -0.029616138 3 6 0.044734909 -0.014076099 -0.029616676 4 6 -0.002372729 -0.002548386 -0.002741501 5 1 -0.002120248 -0.000791554 0.003089407 6 1 -0.002120225 0.000791500 0.003089404 7 6 -0.038017341 -0.011916938 0.037297316 8 1 0.001093786 0.001998766 0.000371444 9 6 -0.038017025 0.011916964 0.037297792 10 1 0.001093722 -0.001998745 0.000371439 11 1 0.000867978 -0.000756165 -0.000766455 12 1 0.000867989 0.000756173 -0.000766427 13 6 0.001018359 -0.000019861 -0.004235489 14 1 -0.000449129 -0.000069204 0.001171796 15 1 -0.001168427 0.000471555 -0.002115302 16 6 0.001018746 0.000020031 -0.004235774 17 1 -0.000449096 0.000069222 0.001171705 18 1 -0.001168323 -0.000471517 -0.002115331 19 8 -0.001282402 -0.000000069 -0.008484482 20 6 -0.004953613 -0.000162564 0.003671296 21 8 0.002006856 0.001697750 -0.001883916 22 6 -0.004953453 0.000162480 0.003671258 23 8 0.002006798 -0.001697862 -0.001883980 ------------------------------------------------------------------- Cartesian Forces: Max 0.044735459 RMS 0.013414697 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 = 0.000003649 at pt 19 Maximum DWI gradient std dev = 0.001800851 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12244 # 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 -2.388768 -0.674624 -0.671842 2 6 0 -1.287510 -1.315850 0.057154 3 6 0 -1.287485 1.315863 0.057185 4 6 0 -2.388756 0.674675 -0.671824 5 1 0 -3.067752 -1.284002 -1.280134 6 1 0 -3.067730 1.284081 -1.280100 7 6 0 0.106663 -0.756101 -0.978317 8 1 0 -0.041492 -1.276723 -1.941554 9 6 0 0.106673 0.756110 -0.978311 10 1 0 -0.041486 1.276743 -1.941540 11 1 0 -1.258946 2.423627 0.017415 12 1 0 -1.258993 -2.423614 0.017358 13 6 0 -1.030779 0.761317 1.441624 14 1 0 -0.031852 1.140246 1.792637 15 1 0 -1.794086 1.146253 2.166743 16 6 0 -1.030807 -0.761343 1.441609 17 1 0 -0.031900 -1.140315 1.792633 18 1 0 -1.794142 -1.146264 2.166707 19 8 0 2.008028 -0.000011 0.266038 20 6 0 1.349996 -1.140176 -0.227152 21 8 0 1.824819 -2.215798 0.103375 22 6 0 1.350014 1.140165 -0.227149 23 8 0 1.824853 2.215779 0.103381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468120 0.000000 3 C 2.388795 2.631713 0.000000 4 C 1.349299 2.388795 1.468119 0.000000 5 H 1.096531 2.226795 3.423021 2.160438 0.000000 6 H 2.160438 3.423021 2.226794 1.096531 2.568084 7 C 2.515500 1.824620 2.703507 2.892780 3.232133 8 H 2.735762 2.355616 3.502707 3.306027 3.097705 9 C 2.892775 2.703508 1.824624 2.515498 3.785516 10 H 3.306010 3.502699 2.355620 2.735753 4.019100 11 H 3.369085 3.739798 1.108845 2.193252 4.324573 12 H 2.193252 1.108845 3.739798 3.369085 2.500762 13 C 2.893579 2.509440 1.513304 2.513617 3.967437 14 H 3.862960 3.258985 2.149244 3.441704 4.953342 15 H 3.424442 3.281605 2.176154 2.938279 4.405602 16 C 2.513614 1.513305 2.509442 2.893575 3.439507 17 H 3.441704 2.149245 3.259000 3.862966 4.321914 18 H 2.938262 2.176154 3.281593 3.424419 3.677196 19 O 4.546046 3.554665 3.554653 4.546042 5.459197 20 C 3.793790 2.658596 3.615147 4.179675 4.543782 21 O 4.553075 3.240160 4.707569 5.168170 5.169100 22 C 4.179677 3.615159 2.658593 3.793786 5.148011 23 O 5.168172 4.707584 3.240159 4.553070 6.172533 6 7 8 9 10 6 H 0.000000 7 C 3.785524 0.000000 8 H 4.019124 1.104908 0.000000 9 C 3.232130 1.512212 2.254374 0.000000 10 H 3.097695 2.254374 2.553466 1.104907 0.000000 11 H 2.500762 3.600978 4.360315 2.374237 2.575861 12 H 4.324573 2.374233 2.575850 3.600979 4.360304 13 C 3.439510 3.074484 4.071632 2.673932 3.562326 14 H 4.321916 3.360582 4.448147 2.800876 3.736684 15 H 3.677213 4.138019 5.081387 3.695465 4.468403 16 C 3.967432 2.673932 3.562324 3.074499 4.071640 17 H 4.953347 2.800890 3.736689 3.360619 4.448180 18 H 4.405574 3.695465 4.468400 4.138026 5.081384 19 O 5.459190 2.394845 3.271695 2.394844 3.271699 20 C 5.148012 1.502545 2.212252 2.388722 3.273660 21 O 6.172536 2.500567 2.923476 3.599210 4.456750 22 C 4.543773 2.388724 3.273656 1.502544 2.212253 23 O 5.169086 3.599211 4.456745 2.500566 2.923475 11 12 13 14 15 11 H 0.000000 12 H 4.847241 0.000000 13 C 2.200842 3.496341 0.000000 14 H 2.510825 4.166364 1.124568 0.000000 15 H 2.556887 4.201205 1.120986 1.801516 0.000000 16 C 3.496342 2.200842 1.522660 2.176504 2.178837 17 H 4.166380 2.510819 2.176505 2.280561 2.910953 18 H 4.201191 2.556894 2.178837 2.910965 2.292516 19 O 4.075409 4.075429 3.346039 2.791380 4.402576 20 C 4.423470 2.917846 3.473987 3.345052 4.565494 21 O 5.571469 3.092003 4.336885 4.190926 5.353255 22 C 2.917834 4.423485 2.931979 2.447261 3.951723 23 O 3.091991 5.571488 3.472894 2.730882 4.300938 16 17 18 19 20 16 C 0.000000 17 H 1.124568 0.000000 18 H 1.120986 1.801517 0.000000 19 O 3.346060 2.791432 4.402605 0.000000 20 C 2.931980 2.447278 3.951734 1.405780 0.000000 21 O 3.472883 2.730872 4.300944 2.229291 1.221339 22 C 3.474017 3.345115 4.565524 1.405780 2.280341 23 O 4.336924 4.190999 5.353295 2.229291 3.405463 21 22 23 21 O 0.000000 22 C 3.405463 0.000000 23 O 4.431578 1.221339 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469271 0.9036900 0.6846850 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1961927875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104361174033 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774533 0.002079297 -0.002297193 2 6 0.045449279 0.014668519 -0.030806882 3 6 0.045448758 -0.014668574 -0.030807481 4 6 -0.001774677 -0.002079241 -0.002297293 5 1 -0.002098464 -0.000818415 0.003258597 6 1 -0.002098444 0.000818356 0.003258596 7 6 -0.038774095 -0.011417420 0.038772170 8 1 0.000822488 0.002032884 0.000637907 9 6 -0.038773845 0.011417476 0.038772701 10 1 0.000822427 -0.002032861 0.000637904 11 1 0.001007728 -0.000820427 -0.000861803 12 1 0.001007743 0.000820435 -0.000861774 13 6 0.001300678 -0.000046214 -0.005154447 14 1 -0.000504160 -0.000030564 0.001216782 15 1 -0.001254888 0.000484181 -0.002344993 16 6 0.001301065 0.000046410 -0.005154734 17 1 -0.000504130 0.000030583 0.001216688 18 1 -0.001254783 -0.000484134 -0.002345023 19 8 -0.001212889 -0.000000078 -0.009309559 20 6 -0.005711854 -0.000148053 0.004468081 21 8 0.002144177 0.001850731 -0.002233112 22 6 -0.005711696 0.000147966 0.004468048 23 8 0.002144115 -0.001850857 -0.002233183 ------------------------------------------------------------------- Cartesian Forces: Max 0.045449279 RMS 0.013778821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004393 at pt 28 Maximum DWI gradient std dev = 0.001494732 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38776 # 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 -2.389275 -0.673955 -0.672548 2 6 0 -1.271902 -1.310764 0.046477 3 6 0 -1.271877 1.310777 0.046507 4 6 0 -2.389263 0.674007 -0.672530 5 1 0 -3.076360 -1.287485 -1.266661 6 1 0 -3.076338 1.287564 -1.266626 7 6 0 0.093339 -0.759911 -0.964841 8 1 0 -0.038669 -1.268533 -1.938747 9 6 0 0.093349 0.759920 -0.964835 10 1 0 -0.038663 1.268553 -1.938734 11 1 0 -1.254587 2.420251 0.013724 12 1 0 -1.254634 -2.420237 0.013668 13 6 0 -1.030291 0.761295 1.439706 14 1 0 -0.033981 1.140213 1.797668 15 1 0 -1.799398 1.148251 2.156807 16 6 0 -1.030319 -0.761321 1.439692 17 1 0 -0.034029 -1.140283 1.797663 18 1 0 -1.799454 -1.148262 2.156770 19 8 0 2.007727 -0.000011 0.263549 20 6 0 1.347922 -1.140226 -0.225490 21 8 0 1.825385 -2.215305 0.102758 22 6 0 1.347940 1.140215 -0.225487 23 8 0 1.825419 2.215286 0.102763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473446 0.000000 3 C 2.388469 2.621542 0.000000 4 C 1.347962 2.388469 1.473446 0.000000 5 H 1.096118 2.231802 3.425133 2.161606 0.000000 6 H 2.161606 3.425133 2.231801 1.096118 2.575048 7 C 2.501238 1.786081 2.678505 2.881818 3.227448 8 H 2.735348 2.337469 3.480643 3.301826 3.111210 9 C 2.881814 2.678506 1.786085 2.501237 3.785502 10 H 3.301809 3.480635 2.337473 2.735338 4.026489 11 H 3.366392 3.731199 1.110092 2.192670 4.324991 12 H 2.192670 1.110092 3.731199 3.366392 2.498210 13 C 2.892819 2.508565 1.517003 2.513159 3.963372 14 H 3.865305 3.256749 2.151289 3.444790 4.953776 15 H 3.416671 3.283063 2.181297 2.928822 4.391306 16 C 2.513156 1.517003 2.508566 2.892814 3.433289 17 H 3.444791 2.151290 3.256764 3.865311 4.320593 18 H 2.928805 2.181297 3.283051 3.416647 3.656467 19 O 4.545779 3.538525 3.538514 4.545774 5.463247 20 C 3.792612 2.639418 3.597881 4.178258 4.547526 21 O 4.554142 3.227158 4.693555 5.168409 5.173322 22 C 4.178259 3.597893 2.639415 3.792609 5.152883 23 O 5.168410 4.693570 3.227157 4.554137 6.178362 6 7 8 9 10 6 H 0.000000 7 C 3.785509 0.000000 8 H 4.026513 1.106624 0.000000 9 C 3.227446 1.519830 2.254008 0.000000 10 H 3.111199 2.254009 2.537086 1.106623 0.000000 11 H 2.498210 3.589975 4.347151 2.351853 2.572348 12 H 4.324991 2.351850 2.572337 3.589976 4.347141 13 C 3.433293 3.059160 4.064168 2.654126 3.557316 14 H 4.320596 3.355315 4.445546 2.791461 3.738608 15 H 3.656484 4.119250 5.070954 3.671231 4.459609 16 C 3.963367 2.654127 3.557314 3.059175 4.064176 17 H 4.953781 2.791475 3.738613 3.355352 4.445579 18 H 4.391278 3.671231 4.459607 4.119257 5.070950 19 O 5.463241 2.398181 3.262973 2.398179 3.262976 20 C 5.152883 1.505078 2.207793 2.393979 3.264972 21 O 6.178365 2.501584 2.922126 3.604395 4.447430 22 C 4.547518 2.393981 3.264968 1.505077 2.207793 23 O 5.173308 3.604397 4.447424 2.501584 2.922125 11 12 13 14 15 11 H 0.000000 12 H 4.840488 0.000000 13 C 2.199061 3.493718 0.000000 14 H 2.512137 4.165268 1.124433 0.000000 15 H 2.551001 4.198086 1.120488 1.801595 0.000000 16 C 3.493720 2.199061 1.522616 2.176389 2.179954 17 H 4.165285 2.512131 2.176389 2.280496 2.912542 18 H 4.198072 2.551007 2.179954 2.912554 2.296513 19 O 4.069739 4.069759 3.345518 2.796821 4.404218 20 C 4.416704 2.910142 3.470528 3.347123 4.562685 21 O 5.566196 3.088114 4.336181 4.193980 5.354594 22 C 2.910131 4.416719 2.927871 2.450073 3.947293 23 O 3.088102 5.566215 3.472259 2.736028 4.300809 16 17 18 19 20 16 C 0.000000 17 H 1.124433 0.000000 18 H 1.120488 1.801596 0.000000 19 O 3.345539 2.796872 4.404248 0.000000 20 C 2.927872 2.450089 3.947304 1.405202 0.000000 21 O 3.472248 2.736018 4.300814 2.228594 1.221275 22 C 3.470558 3.347184 4.562715 1.405202 2.280442 23 O 4.336220 4.194052 5.354634 2.228594 3.405175 21 22 23 21 O 0.000000 22 C 3.405175 0.000000 23 O 4.430592 1.221275 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509241 0.9067758 0.6858436 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6164975297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000177 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113397960282 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001202774 0.001683545 -0.001844359 2 6 0.045177925 0.014838730 -0.031233136 3 6 0.045177478 -0.014838805 -0.031233802 4 6 -0.001202917 -0.001683521 -0.001844448 5 1 -0.002045655 -0.000834680 0.003392339 6 1 -0.002045637 0.000834614 0.003392339 7 6 -0.038577233 -0.010759475 0.039443163 8 1 0.000576494 0.002042656 0.000862382 9 6 -0.038577082 0.010759572 0.039443760 10 1 0.000576436 -0.002042630 0.000862383 11 1 0.001122910 -0.000858470 -0.000943061 12 1 0.001122930 0.000858476 -0.000943031 13 6 0.001537080 -0.000069951 -0.005999958 14 1 -0.000556059 0.000010745 0.001240098 15 1 -0.001323048 0.000485336 -0.002541475 16 6 0.001537468 0.000070174 -0.006000242 17 1 -0.000556031 -0.000010723 0.001240002 18 1 -0.001322941 -0.000485280 -0.002541505 19 8 -0.001141426 -0.000000084 -0.010043536 20 6 -0.006388189 -0.000134388 0.005211570 21 8 0.002249187 0.001975168 -0.002565477 22 6 -0.006388037 0.000134298 0.005211550 23 8 0.002249122 -0.001975305 -0.002565556 ------------------------------------------------------------------- Cartesian Forces: Max 0.045177925 RMS 0.013843829 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= -0.0026633853 Current lowest Hessian eigenvalue = 0.0002882716 Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005540 at pt 28 Maximum DWI gradient std dev = 0.001350504 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65309 # 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 -2.389592 -0.673414 -0.673099 2 6 0 -1.256491 -1.305673 0.035736 3 6 0 -1.256466 1.305686 0.035766 4 6 0 -2.389581 0.673465 -0.673081 5 1 0 -3.084750 -1.291033 -1.252637 6 1 0 -3.084728 1.291112 -1.252602 7 6 0 0.080191 -0.763482 -0.951217 8 1 0 -0.036766 -1.260290 -1.935075 9 6 0 0.080201 0.763491 -0.951210 10 1 0 -0.036760 1.260311 -1.935061 11 1 0 -1.249791 2.416758 0.009714 12 1 0 -1.249837 -2.416745 0.009657 13 6 0 -1.029729 0.761265 1.437503 14 1 0 -0.036325 1.140355 1.802781 15 1 0 -1.804989 1.150241 2.146093 16 6 0 -1.029757 -0.761291 1.437488 17 1 0 -0.036373 -1.140424 1.802775 18 1 0 -1.805045 -1.150252 2.146056 19 8 0 2.007444 -0.000011 0.260868 20 6 0 1.345621 -1.140273 -0.223573 21 8 0 1.825977 -2.214782 0.102054 22 6 0 1.345639 1.140262 -0.223570 23 8 0 1.826011 2.214763 0.102059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478553 0.000000 3 C 2.388158 2.611358 0.000000 4 C 1.346879 2.388158 1.478552 0.000000 5 H 1.095702 2.236661 3.427179 2.162961 0.000000 6 H 2.162961 3.427179 2.236660 1.095702 2.582145 7 C 2.487024 1.747788 2.653722 2.870879 3.222734 8 H 2.733642 2.318163 3.457761 3.296631 3.123600 9 C 2.870874 2.653722 1.747791 2.487023 3.785346 10 H 3.296613 3.457753 2.318168 2.733632 4.033027 11 H 3.363710 3.722528 1.111398 2.191894 4.325312 12 H 2.191894 1.111398 3.722528 3.363709 2.495500 13 C 2.891742 2.507709 1.520746 2.512264 3.958774 14 H 3.867506 3.254889 2.153699 3.447563 4.953799 15 H 3.408126 3.284201 2.185983 2.918357 4.375954 16 C 2.512261 1.520746 2.507711 2.891738 3.426426 17 H 3.447563 2.153700 3.254904 3.867511 4.318661 18 H 2.918340 2.185983 3.284189 3.408103 3.634361 19 O 4.545294 3.522599 3.522588 4.545290 5.466981 20 C 3.791023 2.620226 3.580619 4.176534 4.550813 21 O 4.554965 3.214418 4.679695 5.168533 5.177233 22 C 4.176535 3.580630 2.620223 3.791019 5.157376 23 O 5.168534 4.679710 3.214418 4.554959 6.183962 6 7 8 9 10 6 H 0.000000 7 C 3.785353 0.000000 8 H 4.033051 1.108366 0.000000 9 C 3.222732 1.526972 2.253300 0.000000 10 H 3.123589 2.253301 2.520602 1.108366 0.000000 11 H 2.495499 3.578570 4.332934 2.329280 2.567287 12 H 4.325312 2.329277 2.567277 3.578570 4.332924 13 C 3.426430 3.043477 4.055483 2.633989 3.550946 14 H 4.318664 3.350026 4.442371 2.782098 3.739766 15 H 3.634378 4.099947 5.058973 3.646478 4.449109 16 C 3.958769 2.633989 3.550945 3.043492 4.055491 17 H 4.953804 2.782111 3.739772 3.350062 4.442404 18 H 4.375926 3.646478 4.449107 4.099954 5.058969 19 O 5.466975 2.401321 3.254115 2.401319 3.254119 20 C 5.157377 1.507565 2.203324 2.398971 3.256221 21 O 6.183964 2.502683 2.920747 3.609322 4.438006 22 C 4.550804 2.398973 3.256217 1.507564 2.203325 23 O 5.177219 3.609324 4.438001 2.502683 2.920746 11 12 13 14 15 11 H 0.000000 12 H 4.833503 0.000000 13 C 2.197194 3.490979 0.000000 14 H 2.513323 4.164236 1.124272 0.000000 15 H 2.544882 4.194752 1.120014 1.801703 0.000000 16 C 3.490981 2.197194 1.522556 2.176373 2.181069 17 H 4.164252 2.513317 2.176374 2.280779 2.914279 18 H 4.194738 2.544889 2.181069 2.914290 2.300494 19 O 4.063672 4.063692 3.344911 2.802663 4.405883 20 C 4.409428 2.901755 3.466599 3.349201 4.559400 21 O 5.560579 3.083823 4.335359 4.197331 5.355875 22 C 2.901744 4.409443 2.923213 2.452737 3.942317 23 O 3.083810 5.560598 3.471500 2.741369 4.300633 16 17 18 19 20 16 C 0.000000 17 H 1.124272 0.000000 18 H 1.120014 1.801704 0.000000 19 O 3.344932 2.802715 4.405912 0.000000 20 C 2.923213 2.452753 3.942327 1.404596 0.000000 21 O 3.471489 2.741359 4.300638 2.227860 1.221206 22 C 3.466630 3.349263 4.559429 1.404596 2.280535 23 O 4.335398 4.197403 5.355914 2.227861 3.404861 21 22 23 21 O 0.000000 22 C 3.404861 0.000000 23 O 4.429545 1.221206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550897 0.9099499 0.6870161 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0581426336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000192 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122373916894 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675519 0.001342917 -0.001380898 2 6 0.043645409 0.014468713 -0.030702022 3 6 0.043645082 -0.014468821 -0.030702754 4 6 -0.000675660 -0.001342926 -0.001380976 5 1 -0.001964417 -0.000838053 0.003485456 6 1 -0.001964403 0.000837983 0.003485459 7 6 -0.037167046 -0.009858482 0.039074908 8 1 0.000366572 0.002024794 0.001032904 9 6 -0.037167023 0.009858629 0.039075576 10 1 0.000366515 -0.002024766 0.001032908 11 1 0.001207276 -0.000862350 -0.001006145 12 1 0.001207299 0.000862353 -0.001006114 13 6 0.001706904 -0.000088955 -0.006733232 14 1 -0.000604031 0.000053327 0.001240351 15 1 -0.001371006 0.000472842 -0.002694553 16 6 0.001707290 0.000089202 -0.006733506 17 1 -0.000604004 -0.000053302 0.001240253 18 1 -0.001370897 -0.000472778 -0.002694580 19 8 -0.001056410 -0.000000088 -0.010663607 20 6 -0.006941223 -0.000126634 0.005884993 21 8 0.002325217 0.002062516 -0.002869663 22 6 -0.006941078 0.000126544 0.005884988 23 8 0.002325154 -0.002062664 -0.002869749 ------------------------------------------------------------------- Cartesian Forces: Max 0.043645409 RMS 0.013523360 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 = 0.000006938 at pt 19 Maximum DWI gradient std dev = 0.001362922 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91841 # 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 -2.389742 -0.672968 -0.673501 2 6 0 -1.241304 -1.300630 0.024970 3 6 0 -1.241279 1.300643 0.025000 4 6 0 -2.389730 0.673019 -0.673483 5 1 0 -3.093065 -1.294704 -1.237795 6 1 0 -3.093042 1.294782 -1.237760 7 6 0 0.067295 -0.766813 -0.937427 8 1 0 -0.035592 -1.251874 -1.930652 9 6 0 0.067306 0.766822 -0.937419 10 1 0 -0.035586 1.251895 -1.930638 11 1 0 -1.244533 2.413202 0.005331 12 1 0 -1.244580 -2.413189 0.005274 13 6 0 -1.029100 0.761229 1.434978 14 1 0 -0.038947 1.140686 1.808036 15 1 0 -1.810957 1.152221 2.134447 16 6 0 -1.029128 -0.761254 1.434963 17 1 0 -0.038995 -1.140755 1.808030 18 1 0 -1.811011 -1.152231 2.134411 19 8 0 2.007179 -0.000011 0.257939 20 6 0 1.343065 -1.140321 -0.221357 21 8 0 1.826609 -2.214222 0.101247 22 6 0 1.343082 1.140310 -0.221354 23 8 0 1.826643 2.214203 0.101253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483486 0.000000 3 C 2.387889 2.601274 0.000000 4 C 1.345988 2.387889 1.483486 0.000000 5 H 1.095284 2.241345 3.429226 2.164501 0.000000 6 H 2.164500 3.429226 2.241345 1.095284 2.589486 7 C 2.472953 1.709854 2.629260 2.860028 3.218193 8 H 2.730858 2.297951 3.434182 3.290541 3.135287 9 C 2.860023 2.629261 1.709857 2.472952 3.785242 10 H 3.290524 3.434174 2.297955 2.730849 4.038982 11 H 3.361066 3.713886 1.112737 2.191004 4.325621 12 H 2.191004 1.112737 3.713886 3.361066 2.492614 13 C 2.890320 2.506874 1.524475 2.510916 3.953546 14 H 3.869574 3.253462 2.156480 3.450048 4.953367 15 H 3.398658 3.284947 2.190052 2.906731 4.359273 16 C 2.510913 1.524475 2.506876 2.890316 3.418778 17 H 3.450048 2.156481 3.253477 3.869579 4.316027 18 H 2.906714 2.190052 3.284935 3.398635 3.610503 19 O 4.544597 3.506925 3.506913 4.544593 5.470460 20 C 3.789023 2.601026 3.563402 4.174492 4.553704 21 O 4.555581 3.201962 4.666051 5.168548 5.180901 22 C 4.174493 3.563414 2.601023 3.789020 5.161574 23 O 5.168550 4.666066 3.201961 4.555576 6.189427 6 7 8 9 10 6 H 0.000000 7 C 3.785249 0.000000 8 H 4.039005 1.110120 0.000000 9 C 3.218190 1.533635 2.252162 0.000000 10 H 3.135277 2.252163 2.503769 1.110120 0.000000 11 H 2.492614 3.566817 4.317679 2.306570 2.560891 12 H 4.325621 2.306568 2.560882 3.566817 4.317669 13 C 3.418782 3.027424 4.045628 2.613505 3.543331 14 H 4.316031 3.344758 4.438710 2.772831 3.740329 15 H 3.610520 4.080065 5.045456 3.621156 4.436981 16 C 3.953540 2.613505 3.543330 3.027438 4.045636 17 H 4.953372 2.772844 3.740335 3.344794 4.438742 18 H 4.359245 3.621156 4.436979 4.080071 5.045452 19 O 5.470453 2.404169 3.244996 2.404167 3.245000 20 C 5.161574 1.509917 2.198824 2.403643 3.247309 21 O 6.189429 2.503801 2.919335 3.613945 4.428351 22 C 4.553696 2.403645 3.247305 1.509917 2.198824 23 O 5.180888 3.613948 4.428346 2.503801 2.919335 11 12 13 14 15 11 H 0.000000 12 H 4.826391 0.000000 13 C 2.195294 3.488182 0.000000 14 H 2.514454 4.163355 1.124083 0.000000 15 H 2.538513 4.191217 1.119568 1.801859 0.000000 16 C 3.488183 2.195294 1.522483 2.176469 2.182183 17 H 4.163371 2.514448 2.176470 2.281442 2.916185 18 H 4.191204 2.538519 2.182183 2.916197 2.304452 19 O 4.057221 4.057240 3.344233 2.809025 4.407616 20 C 4.401656 2.892656 3.462153 3.351326 4.555592 21 O 5.554653 3.079123 4.334423 4.201052 5.357119 22 C 2.892645 4.401671 2.917942 2.455286 3.936738 23 O 3.079111 5.554672 3.470623 2.746994 4.300444 16 17 18 19 20 16 C 0.000000 17 H 1.124083 0.000000 18 H 1.119568 1.801860 0.000000 19 O 3.344254 2.809076 4.407645 0.000000 20 C 2.917942 2.455301 3.936748 1.403951 0.000000 21 O 3.470612 2.746983 4.300449 2.227080 1.221128 22 C 3.462183 3.351387 4.555621 1.403951 2.280631 23 O 4.334462 4.201124 5.357158 2.227081 3.404520 21 22 23 21 O 0.000000 22 C 3.404520 0.000000 23 O 4.428425 1.221128 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594331 0.9132116 0.6881956 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5213191998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000209 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.131015248479 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214434 0.001041531 -0.000899135 2 6 0.040540191 0.013427185 -0.029001108 3 6 0.040540010 -0.013427331 -0.029001887 4 6 -0.000214565 -0.001041571 -0.000899202 5 1 -0.001854824 -0.000823385 0.003527249 6 1 -0.001854811 0.000823312 0.003527254 7 6 -0.034257882 -0.008620047 0.037394112 8 1 0.000201873 0.001971229 0.001136540 9 6 -0.034257997 0.008620246 0.037394837 10 1 0.000201818 -0.001971196 0.001136550 11 1 0.001252512 -0.000822345 -0.001045743 12 1 0.001252535 0.000822344 -0.001045712 13 6 0.001781707 -0.000099261 -0.007307278 14 1 -0.000646818 0.000095984 0.001214066 15 1 -0.001394868 0.000442577 -0.002788849 16 6 0.001782087 0.000099530 -0.007307533 17 1 -0.000646791 -0.000095956 0.001213966 18 1 -0.001394758 -0.000442507 -0.002788871 19 8 -0.000933333 -0.000000092 -0.011131635 20 6 -0.007316776 -0.000130358 0.006466898 21 8 0.002375914 0.002098843 -0.003130669 22 6 -0.007316646 0.000130269 0.006466912 23 8 0.002375855 -0.002099000 -0.003130760 ------------------------------------------------------------------- Cartesian Forces: Max 0.040540191 RMS 0.012722471 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 = 0.000008427 at pt 19 Maximum DWI gradient std dev = 0.001560139 at pt 17 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.18373 # 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 -2.389740 -0.672598 -0.673740 2 6 0 -1.226406 -1.295719 0.014223 3 6 0 -1.226382 1.295732 0.014253 4 6 0 -2.389729 0.672650 -0.673722 5 1 0 -3.101517 -1.298571 -1.221700 6 1 0 -3.101494 1.298649 -1.221665 7 6 0 0.054782 -0.769867 -0.923440 8 1 0 -0.034956 -1.243112 -1.925556 9 6 0 0.054792 0.769876 -0.923433 10 1 0 -0.034951 1.243133 -1.925542 11 1 0 -1.238746 2.409657 0.000472 12 1 0 -1.238792 -2.409643 0.000416 13 6 0 -1.028415 0.761188 1.432060 14 1 0 -0.041958 1.141243 1.813536 15 1 0 -1.817475 1.154175 2.121595 16 6 0 -1.028442 -0.761213 1.432045 17 1 0 -0.042006 -1.141312 1.813529 18 1 0 -1.817529 -1.154185 2.121559 19 8 0 2.006938 -0.000011 0.254660 20 6 0 1.340196 -1.140377 -0.218755 21 8 0 1.827306 -2.213616 0.100306 22 6 0 1.340214 1.140366 -0.218752 23 8 0 1.827340 2.213597 0.100312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488260 0.000000 3 C 2.387690 2.591452 0.000000 4 C 1.345248 2.387690 1.488260 0.000000 5 H 1.094864 2.245785 3.431344 2.166249 0.000000 6 H 2.166249 3.431344 2.245784 1.094864 2.597220 7 C 2.459166 1.672476 2.605254 2.849358 3.214141 8 H 2.727185 2.277073 3.409998 3.283624 3.146789 9 C 2.849354 2.605255 1.672479 2.459164 3.785462 10 H 3.283606 3.409990 2.277077 2.727175 4.044686 11 H 3.358519 3.705422 1.114078 2.190090 4.326034 12 H 2.190090 1.114078 3.705423 3.358519 2.489536 13 C 2.888484 2.506059 1.528106 2.509050 3.947505 14 H 3.871516 3.252573 2.159663 3.452254 4.952398 15 H 3.387992 3.285173 2.193245 2.893638 4.340777 16 C 2.509047 1.528106 2.506061 2.888480 3.410096 17 H 3.452254 2.159664 3.252588 3.871521 4.312534 18 H 2.893622 2.193245 3.285162 3.387969 3.584250 19 O 4.543686 3.491588 3.491577 4.543682 5.473775 20 C 3.786589 2.581833 3.546301 4.172098 4.556286 21 O 4.556025 3.189844 4.652735 5.168465 5.184429 22 C 4.172099 3.546313 2.581830 3.786585 5.165587 23 O 5.168466 4.652750 3.189843 4.556020 6.194890 6 7 8 9 10 6 H 0.000000 7 C 3.785469 0.000000 8 H 4.044709 1.111868 0.000000 9 C 3.214139 1.539743 2.250429 0.000000 10 H 3.146779 2.250429 2.486246 1.111868 0.000000 11 H 2.489536 3.554743 4.301327 2.283795 2.553317 12 H 4.326035 2.283793 2.553308 3.554743 4.301317 13 C 3.410100 3.010950 4.034571 2.592635 3.534506 14 H 4.312537 3.339571 4.434637 2.763742 3.740472 15 H 3.584267 4.059498 5.030287 3.595172 4.423192 16 C 3.947500 2.592635 3.534505 3.010964 4.034578 17 H 4.952402 2.763754 3.740477 3.339606 4.434668 18 H 4.340750 3.595172 4.423190 4.059504 5.030283 19 O 5.473768 2.406557 3.235425 2.406555 3.235429 20 C 5.165588 1.512002 2.194258 2.407884 3.238098 21 O 6.194892 2.504857 2.917879 3.618159 4.418278 22 C 4.556277 2.407886 3.238093 1.512001 2.194259 23 O 5.184415 3.618161 4.418272 2.504857 2.917878 11 12 13 14 15 11 H 0.000000 12 H 4.819300 0.000000 13 C 2.193430 3.485403 0.000000 14 H 2.515626 4.162765 1.123860 0.000000 15 H 2.531862 4.187491 1.119158 1.802089 0.000000 16 C 3.485405 2.193430 1.522401 2.176700 2.183292 17 H 4.162781 2.515620 2.176701 2.282555 2.918297 18 H 4.187478 2.531869 2.183292 2.918308 2.308360 19 O 4.050380 4.050399 3.343511 2.816120 4.409504 20 C 4.393375 2.882751 3.457088 3.353558 4.551165 21 O 5.548450 3.073982 4.333378 4.205280 5.358363 22 C 2.882740 4.393390 2.911934 2.457762 3.930447 23 O 3.073970 5.548468 3.469637 2.753063 4.300307 16 17 18 19 20 16 C 0.000000 17 H 1.123860 0.000000 18 H 1.119158 1.802090 0.000000 19 O 3.343531 2.816170 4.409533 0.000000 20 C 2.911933 2.457776 3.930456 1.403247 0.000000 21 O 3.469626 2.753052 4.300311 2.226239 1.221031 22 C 3.457118 3.353618 4.551193 1.403247 2.280744 23 O 4.333417 4.205352 5.358401 2.226239 3.404153 21 22 23 21 O 0.000000 22 C 3.404153 0.000000 23 O 4.427213 1.221031 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639819 0.9165653 0.6893721 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0073497222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000231 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138989317218 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149306 0.000766056 -0.000386988 2 6 0.035569635 0.011590252 -0.025936230 3 6 0.035569604 -0.011590428 -0.025937007 4 6 0.000149190 -0.000766128 -0.000387045 5 1 -0.001714343 -0.000781520 0.003499338 6 1 -0.001714332 0.000781445 0.003499345 7 6 -0.029595863 -0.006966168 0.034119233 8 1 0.000092388 0.001868585 0.001158510 9 6 -0.029596105 0.006966408 0.034119977 10 1 0.000092335 -0.001868547 0.001158525 11 1 0.001246447 -0.000727748 -0.001054268 12 1 0.001246468 0.000727744 -0.001054238 13 6 0.001719659 -0.000094051 -0.007658582 14 1 -0.000682289 0.000137213 0.001154943 15 1 -0.001387445 0.000388075 -0.002800910 16 6 0.001720030 0.000094338 -0.007658812 17 1 -0.000682261 -0.000137180 0.001154842 18 1 -0.001387333 -0.000388001 -0.002800923 19 8 -0.000729842 -0.000000095 -0.011384636 20 6 -0.007438175 -0.000151668 0.006923534 21 8 0.002405519 0.002061383 -0.003326041 22 6 -0.007438062 0.000151582 0.006923572 23 8 0.002405469 -0.002061547 -0.003326140 ------------------------------------------------------------------- Cartesian Forces: Max 0.035569635 RMS 0.011354942 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 = 0.000009800 at pt 19 Maximum DWI gradient std dev = 0.001993778 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44903 # 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 -2.389602 -0.672291 -0.673772 2 6 0 -1.211938 -1.291081 0.003552 3 6 0 -1.211914 1.291094 0.003581 4 6 0 -2.389590 0.672343 -0.673754 5 1 0 -3.110449 -1.302731 -1.203625 6 1 0 -3.110427 1.302809 -1.203591 7 6 0 0.042879 -0.772549 -0.909215 8 1 0 -0.034632 -1.233760 -1.919833 9 6 0 0.042890 0.772558 -0.909208 10 1 0 -0.034626 1.233782 -1.919819 11 1 0 -1.232302 2.406250 -0.005052 12 1 0 -1.232349 -2.406237 -0.005108 13 6 0 -1.027697 0.761147 1.428611 14 1 0 -0.045565 1.142101 1.819441 15 1 0 -1.824848 1.156055 2.107077 16 6 0 -1.027724 -0.761172 1.428596 17 1 0 -0.045613 -1.142170 1.819434 18 1 0 -1.824902 -1.156065 2.107040 19 8 0 2.006756 -0.000011 0.250856 20 6 0 1.336921 -1.140457 -0.215596 21 8 0 1.828115 -2.212950 0.099175 22 6 0 1.336939 1.140446 -0.215593 23 8 0 1.828149 2.212931 0.099181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492836 0.000000 3 C 2.387601 2.582174 0.000000 4 C 1.344634 2.387601 1.492836 0.000000 5 H 1.094450 2.249835 3.433615 2.168252 0.000000 6 H 2.168252 3.433616 2.249834 1.094450 2.605540 7 C 2.445905 1.636028 2.581923 2.839025 3.211114 8 H 2.722829 2.255825 3.385322 3.275938 3.158855 9 C 2.839020 2.581923 1.636030 2.445903 3.786430 10 H 3.275921 3.385314 2.255828 2.722820 4.050620 11 H 3.356180 3.697397 1.115376 2.189272 4.326726 12 H 2.189272 1.115376 3.697397 3.356180 2.486249 13 C 2.886095 2.505270 1.531499 2.506507 3.940320 14 H 3.873324 3.252422 2.163311 3.454150 4.950722 15 H 3.375636 3.284654 2.195135 2.878529 4.319624 16 C 2.506504 1.531499 2.505272 2.886091 3.399944 17 H 3.454149 2.163312 3.252437 3.873328 4.307887 18 H 2.878513 2.195134 3.284643 3.375613 3.554525 19 O 4.542561 3.476782 3.476770 4.542557 5.477078 20 C 3.783659 2.562693 3.529452 4.169297 4.558688 21 O 4.556338 3.178194 4.639961 5.168305 5.187987 22 C 4.169298 3.529464 2.562690 3.783656 5.169583 23 O 5.168306 4.639976 3.178192 4.556333 6.200560 6 7 8 9 10 6 H 0.000000 7 C 3.786438 0.000000 8 H 4.050643 1.113585 0.000000 9 C 3.211111 1.545107 2.247819 0.000000 10 H 3.158845 2.247819 2.467542 1.113585 0.000000 11 H 2.486248 3.542367 4.283746 2.261097 2.544689 12 H 4.326726 2.261095 2.544680 3.542367 4.283736 13 C 3.399948 2.993959 4.022177 2.571319 3.524423 14 H 4.307892 3.334557 4.430238 2.754979 3.740400 15 H 3.554542 4.038061 5.013192 3.568401 4.407587 16 C 3.940314 2.571319 3.524422 2.993972 4.022185 17 H 4.950726 2.754992 3.740405 3.334592 4.430269 18 H 4.319596 3.568401 4.407585 4.038067 5.013187 19 O 5.477072 2.408193 3.225103 2.408191 3.225107 20 C 5.169583 1.513608 2.189586 2.411481 3.228394 21 O 6.200562 2.505729 2.916339 3.621758 4.407506 22 C 4.558680 2.411483 3.228389 1.513607 2.189587 23 O 5.187974 3.621760 4.407500 2.505728 2.916338 11 12 13 14 15 11 H 0.000000 12 H 4.812487 0.000000 13 C 2.191715 3.482780 0.000000 14 H 2.516981 4.162707 1.123591 0.000000 15 H 2.524913 4.183576 1.118802 1.802437 0.000000 16 C 3.482781 2.191715 1.522320 2.177119 2.184377 17 H 4.162723 2.516975 2.177119 2.284270 2.920660 18 H 4.183563 2.524919 2.184378 2.920671 2.312121 19 O 4.043152 4.043171 3.342809 2.824340 4.411715 20 C 4.384560 2.871872 3.451222 3.355997 4.545939 21 O 5.542024 3.068334 4.332242 4.210268 5.359665 22 C 2.871861 4.384575 2.904957 2.460220 3.923255 23 O 3.068322 5.542043 3.468561 2.759851 4.300352 16 17 18 19 20 16 C 0.000000 17 H 1.123591 0.000000 18 H 1.118802 1.802437 0.000000 19 O 3.342829 2.824390 4.411743 0.000000 20 C 2.904956 2.460234 3.923265 1.402452 0.000000 21 O 3.468550 2.759840 4.300356 2.225313 1.220899 22 C 3.451252 3.356057 4.545967 1.402452 2.280903 23 O 4.332280 4.210339 5.359703 2.225314 3.403763 21 22 23 21 O 0.000000 22 C 3.403763 0.000000 23 O 4.425882 1.220899 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687892 0.9200175 0.6905256 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5183399071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000263 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145918756167 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366218 0.000504705 0.000171886 2 6 0.028552056 0.008881634 -0.021398065 3 6 0.028552134 -0.008881817 -0.021398759 4 6 0.000366128 -0.000504807 0.000171837 5 1 -0.001536541 -0.000696837 0.003370968 6 1 -0.001536532 0.000696763 0.003370976 7 6 -0.023060684 -0.004879063 0.029008614 8 1 0.000050750 0.001696557 0.001082965 9 6 -0.023060999 0.004879318 0.029009307 10 1 0.000050700 -0.001696515 0.001082985 11 1 0.001170682 -0.000569257 -0.001020280 12 1 0.001170701 0.000569251 -0.001020252 13 6 0.001456396 -0.000062459 -0.007692860 14 1 -0.000706634 0.000174278 0.001052343 15 1 -0.001335732 0.000300091 -0.002694167 16 6 0.001456755 0.000062760 -0.007693059 17 1 -0.000706602 -0.000174238 0.001052244 18 1 -0.001335619 -0.000300017 -0.002694167 19 8 -0.000374651 -0.000000097 -0.011315041 20 6 -0.007188959 -0.000196658 0.007194680 21 8 0.002419669 0.001911905 -0.003418398 22 6 -0.007188867 0.000196573 0.007194745 23 8 0.002419632 -0.001912072 -0.003418503 ------------------------------------------------------------------- Cartesian Forces: Max 0.029009307 RMS 0.009373701 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 = 0.000010734 at pt 19 Maximum DWI gradient std dev = 0.002864461 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71429 # 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 -2.389358 -0.672045 -0.673470 2 6 0 -1.198227 -1.286999 -0.006935 3 6 0 -1.198202 1.287012 -0.006906 4 6 0 -2.389346 0.672096 -0.673452 5 1 0 -3.120477 -1.307284 -1.182298 6 1 0 -3.120454 1.307361 -1.182263 7 6 0 0.032053 -0.774663 -0.894731 8 1 0 -0.034223 -1.223473 -1.913522 9 6 0 0.032063 0.774672 -0.894723 10 1 0 -0.034218 1.223495 -1.913508 11 1 0 -1.225017 2.403247 -0.011581 12 1 0 -1.225063 -2.403233 -0.011637 13 6 0 -1.027023 0.761123 1.424367 14 1 0 -0.050171 1.143415 1.826006 15 1 0 -1.833633 1.157703 2.090131 16 6 0 -1.027050 -0.761148 1.424352 17 1 0 -0.050219 -1.143484 1.825998 18 1 0 -1.833685 -1.157712 2.090094 19 8 0 2.006735 -0.000011 0.246199 20 6 0 1.333085 -1.140589 -0.211544 21 8 0 1.829141 -2.212214 0.097746 22 6 0 1.333103 1.140578 -0.211540 23 8 0 1.829175 2.212195 0.097752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497074 0.000000 3 C 2.387690 2.574011 0.000000 4 C 1.344141 2.387690 1.497074 0.000000 5 H 1.094061 2.253205 3.436140 2.170581 0.000000 6 H 2.170581 3.436141 2.253205 1.094061 2.614645 7 C 2.433663 1.601330 2.559739 2.829355 3.210113 8 H 2.718173 2.234728 3.360441 3.267654 3.172802 9 C 2.829350 2.559740 1.601331 2.433661 3.788898 10 H 3.267637 3.360434 2.234731 2.718163 4.057647 11 H 3.354281 3.690346 1.116566 2.188748 4.327977 12 H 2.188748 1.116566 3.690346 3.354281 2.482769 13 C 2.882853 2.504545 1.534407 2.502937 3.931356 14 H 3.874928 3.253401 2.167524 3.455600 4.947989 15 H 3.360699 3.282986 2.195008 2.860423 4.294289 16 C 2.502933 1.534407 2.504547 2.882849 3.387524 17 H 3.455599 2.167525 3.253416 3.874932 4.301530 18 H 2.860407 2.195007 3.282975 3.360676 3.519482 19 O 4.541261 3.462975 3.462963 4.541257 5.480681 20 C 3.780144 2.543785 3.513195 4.166015 4.561180 21 O 4.556603 3.167323 4.628212 5.168136 5.191930 22 C 4.166017 3.513207 2.543781 3.780141 5.173854 23 O 5.168137 4.628227 3.167322 4.556598 6.206796 6 7 8 9 10 6 H 0.000000 7 C 3.788905 0.000000 8 H 4.057670 1.115239 0.000000 9 C 3.210109 1.549335 2.243865 0.000000 10 H 3.172792 2.243865 2.446968 1.115238 0.000000 11 H 2.482769 3.529771 4.264793 2.238849 2.535181 12 H 4.327977 2.238847 2.535172 3.529772 4.264784 13 C 3.387529 2.976323 4.008213 2.549515 3.512955 14 H 4.301535 3.329894 4.425662 2.746835 3.740405 15 H 3.519499 4.015498 4.993707 3.540747 4.389914 16 C 3.931350 2.549515 3.512954 2.976336 4.008220 17 H 4.947992 2.746847 3.740410 3.329927 4.425692 18 H 4.294262 3.540747 4.389912 4.015503 4.993702 19 O 5.480675 2.408563 3.213528 2.408561 3.213532 20 C 5.173855 1.514375 2.184749 2.414046 3.217932 21 O 6.206798 2.506211 2.914607 3.624359 4.395605 22 C 4.561172 2.414048 3.217927 1.514375 2.184750 23 O 5.191917 3.624361 4.395599 2.506211 2.914606 11 12 13 14 15 11 H 0.000000 12 H 4.806480 0.000000 13 C 2.190369 3.480586 0.000000 14 H 2.518763 4.163654 1.123254 0.000000 15 H 2.517735 4.179480 1.118542 1.802970 0.000000 16 C 3.480588 2.190369 1.522272 2.177838 2.185367 17 H 4.163670 2.518756 2.177839 2.286899 2.923318 18 H 4.179467 2.517741 2.185367 2.923329 2.315415 19 O 4.035632 4.035651 3.342319 2.834445 4.414613 20 C 4.375231 2.859783 3.444245 3.358822 4.539599 21 O 5.535550 3.062127 4.331090 4.216509 5.361143 22 C 2.859772 4.375246 2.896614 2.462733 3.914869 23 O 3.062115 5.535569 3.467476 2.767869 4.300894 16 17 18 19 20 16 C 0.000000 17 H 1.123254 0.000000 18 H 1.118542 1.802970 0.000000 19 O 3.342339 2.834494 4.414640 0.000000 20 C 2.896614 2.462746 3.914878 1.401517 0.000000 21 O 3.467464 2.767858 4.300898 2.224280 1.220702 22 C 3.444275 3.358881 4.539626 1.401517 2.281167 23 O 4.331127 4.216579 5.361180 2.224280 3.403371 21 22 23 21 O 0.000000 22 C 3.403370 0.000000 23 O 4.424410 1.220702 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739371 0.9235581 0.6916035 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0547069037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000314 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151423536151 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350846 0.000246985 0.000795215 2 6 0.019622832 0.005369360 -0.015508066 3 6 0.019622936 -0.005369500 -0.015508563 4 6 0.000350784 -0.000247115 0.000795176 5 1 -0.001306984 -0.000542609 0.003089343 6 1 -0.001306975 0.000542541 0.003089350 7 6 -0.014892410 -0.002495642 0.021973443 8 1 0.000092232 0.001424646 0.000897081 9 6 -0.014892705 0.002495870 0.021973985 10 1 0.000092188 -0.001424601 0.000897101 11 1 0.000997588 -0.000346071 -0.000925996 12 1 0.000997604 0.000346066 -0.000925974 13 6 0.000890411 0.000010613 -0.007256969 14 1 -0.000712516 0.000200880 0.000888388 15 1 -0.001215840 0.000167551 -0.002410569 16 6 0.000890759 -0.000010305 -0.007257135 17 1 -0.000712480 -0.000200833 0.000888295 18 1 -0.001215729 -0.000167484 -0.002410555 19 8 0.000253999 -0.000000099 -0.010727191 20 6 -0.006379843 -0.000268652 0.007160491 21 8 0.002426546 0.001585028 -0.003338661 22 6 -0.006379773 0.000268567 0.007160577 23 8 0.002426530 -0.001585194 -0.003338764 ------------------------------------------------------------------- Cartesian Forces: Max 0.021973985 RMS 0.006839170 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 = 0.000010611 at pt 19 Maximum DWI gradient std dev = 0.004667843 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 3.97937 # 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 -2.389144 -0.671876 -0.672462 2 6 0 -1.186139 -1.284150 -0.016984 3 6 0 -1.186115 1.284163 -0.016955 4 6 0 -2.389133 0.671927 -0.672445 5 1 0 -3.132823 -1.312170 -1.155451 6 1 0 -3.132800 1.312247 -1.155416 7 6 0 0.023355 -0.775826 -0.880175 8 1 0 -0.032744 -1.211897 -1.906755 9 6 0 0.023365 0.775835 -0.880166 10 1 0 -0.032740 1.211918 -1.906741 11 1 0 -1.216787 2.401277 -0.019724 12 1 0 -1.216833 -2.401264 -0.019780 13 6 0 -1.026696 0.761165 1.418827 14 1 0 -0.056650 1.145514 1.833555 15 1 0 -1.844870 1.158601 2.069672 16 6 0 -1.026723 -0.761190 1.418812 17 1 0 -0.056697 -1.145583 1.833547 18 1 0 -1.844922 -1.158610 2.069635 19 8 0 2.007250 -0.000011 0.240057 20 6 0 1.328515 -1.140842 -0.205900 21 8 0 1.830646 -2.211442 0.095810 22 6 0 1.328533 1.140831 -0.205896 23 8 0 1.830680 2.211423 0.095816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500584 0.000000 3 C 2.388108 2.568313 0.000000 4 C 1.343803 2.388108 1.500584 0.000000 5 H 1.093760 2.255320 3.439010 2.173249 0.000000 6 H 2.173249 3.439010 2.255320 1.093761 2.624417 7 C 2.423655 1.570468 2.539984 2.821212 3.213238 8 H 2.714354 2.215124 3.336453 3.259583 3.191395 9 C 2.821207 2.539985 1.570469 2.423652 3.794347 10 H 3.259566 3.336446 2.215126 2.714344 4.067674 11 H 3.353321 3.685556 1.117539 2.188856 4.330215 12 H 2.188856 1.117539 3.685556 3.353321 2.479292 13 C 2.878083 2.504055 1.536363 2.497522 3.919362 14 H 3.876024 3.256303 2.172395 3.456124 4.943400 15 H 3.341584 3.279496 2.191742 2.837653 4.262036 16 C 2.497518 1.536362 2.504057 2.878079 3.371359 17 H 3.456123 2.172396 3.256317 3.876027 4.292366 18 H 2.837637 2.191742 3.279485 3.341561 3.476125 19 O 4.540085 3.451495 3.451483 4.540081 5.485394 20 C 3.776056 2.525810 3.498530 4.162295 4.564487 21 O 4.557098 3.158099 4.618746 5.168227 5.197150 22 C 4.162297 3.498542 2.525806 3.776053 5.179050 23 O 5.168228 4.618761 3.158097 4.557092 6.214317 6 7 8 9 10 6 H 0.000000 7 C 3.794354 0.000000 8 H 4.067697 1.116768 0.000000 9 C 3.213235 1.551661 2.237881 0.000000 10 H 3.191384 2.237881 2.423815 1.116768 0.000000 11 H 2.479292 3.517430 4.244746 2.218197 2.525346 12 H 4.330215 2.218197 2.525339 3.517431 4.244736 13 C 3.371364 2.958101 3.992544 2.527492 3.500076 14 H 4.292371 3.326000 4.421298 2.739954 3.740962 15 H 3.476142 3.991725 4.971421 3.512600 4.370185 16 C 3.919356 2.527492 3.500075 2.958113 3.992551 17 H 4.943403 2.739966 3.740966 3.326033 4.421327 18 H 4.262009 3.512600 4.370183 3.991729 4.971416 19 O 5.485388 2.406791 3.199850 2.406790 3.199855 20 C 5.179050 1.513713 2.179675 2.414892 3.206456 21 O 6.214318 2.505961 2.912316 3.625276 4.381988 22 C 4.564479 2.414894 3.206450 1.513712 2.179676 23 O 5.197137 3.625278 4.381981 2.505961 2.912314 11 12 13 14 15 11 H 0.000000 12 H 4.802542 0.000000 13 C 2.189870 3.479469 0.000000 14 H 2.521409 4.166595 1.122815 0.000000 15 H 2.510838 4.175270 1.118464 1.803788 0.000000 16 C 3.479470 2.189870 1.522355 2.179123 2.185997 17 H 4.166610 2.521403 2.179123 2.291097 2.926189 18 H 4.175257 2.510844 2.185997 2.926199 2.317212 19 O 4.028410 4.028429 3.342711 2.848008 4.419129 20 C 4.365757 2.846419 3.435752 3.362363 4.531671 21 O 5.529682 3.055572 4.330263 4.225021 5.363091 22 C 2.846408 4.365772 2.886343 2.465383 3.904998 23 O 3.055560 5.529700 3.466728 2.778113 4.302814 16 17 18 19 20 16 C 0.000000 17 H 1.122815 0.000000 18 H 1.118464 1.803789 0.000000 19 O 3.342730 2.848055 4.419155 0.000000 20 C 2.886342 2.465396 3.905007 1.400376 0.000000 21 O 3.466716 2.778102 4.302817 2.223156 1.220389 22 C 3.435781 3.362421 4.531698 1.400376 2.281673 23 O 4.330300 4.225090 5.363127 2.223157 3.403070 21 22 23 21 O 0.000000 22 C 3.403069 0.000000 23 O 4.422865 1.220389 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794925 0.9270516 0.6924335 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6005945844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000406 0.000000 0.000245 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155230133508 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049470 -0.000008564 0.001473288 2 6 0.009801116 0.001547057 -0.008998576 3 6 0.009801138 -0.001547099 -0.008998784 4 6 -0.000049502 0.000008416 0.001473262 5 1 -0.000993799 -0.000278613 0.002565763 6 1 -0.000993793 0.000278554 0.002565766 7 6 -0.006283742 -0.000330152 0.013445181 8 1 0.000222975 0.001012656 0.000607883 9 6 -0.006283916 0.000330308 0.013445491 10 1 0.000222943 -0.001012616 0.000607897 11 1 0.000693042 -0.000088563 -0.000746049 12 1 0.000693057 0.000088563 -0.000746036 13 6 -0.000118531 0.000134312 -0.006096127 14 1 -0.000684097 0.000200382 0.000636061 15 1 -0.000986484 -0.000010142 -0.001867248 16 6 -0.000118190 -0.000134008 -0.006096262 17 1 -0.000684052 -0.000200327 0.000635983 18 1 -0.000986381 0.000010190 -0.001867224 19 8 0.001344941 -0.000000105 -0.009256103 20 6 -0.004707108 -0.000356138 0.006558821 21 8 0.002433448 0.000984297 -0.002950906 22 6 -0.004707057 0.000356051 0.006558921 23 8 0.002433462 -0.000984460 -0.002951003 ------------------------------------------------------------------- Cartesian Forces: Max 0.013445491 RMS 0.004097813 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 = 0.000008366 at pt 33 Maximum DWI gradient std dev = 0.008729083 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24372 # 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 -2.389687 -0.671837 -0.669675 2 6 0 -1.177979 -1.284031 -0.025964 3 6 0 -1.177954 1.284044 -0.025936 4 6 0 -2.389676 0.671888 -0.669658 5 1 0 -3.149538 -1.316241 -1.120767 6 1 0 -3.149516 1.316317 -1.120732 7 6 0 0.019005 -0.775596 -0.866891 8 1 0 -0.027461 -1.199895 -1.900206 9 6 0 0.019015 0.775606 -0.866882 10 1 0 -0.027457 1.199917 -1.900192 11 1 0 -1.208716 2.401718 -0.030098 12 1 0 -1.208762 -2.401705 -0.030154 13 6 0 -1.027978 0.761413 1.411403 14 1 0 -0.066670 1.148831 1.841775 15 1 0 -1.859933 1.157330 2.045874 16 6 0 -1.028005 -0.761437 1.411388 17 1 0 -0.066716 -1.148898 1.841766 18 1 0 -1.859983 -1.157338 2.045837 19 8 0 2.009730 -0.000012 0.231558 20 6 0 1.323674 -1.141349 -0.197573 21 8 0 1.833341 -2.210947 0.093100 22 6 0 1.323691 1.141338 -0.197570 23 8 0 1.833375 2.210928 0.093106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502459 0.000000 3 C 2.389177 2.568074 0.000000 4 C 1.343725 2.389177 1.502459 0.000000 5 H 1.093670 2.255366 3.441988 2.175672 0.000000 6 H 2.175672 3.441988 2.255366 1.093670 2.632559 7 C 2.418979 1.548688 2.526268 2.817065 3.224348 8 H 2.715357 2.200807 3.317601 3.255439 3.220005 9 C 2.817060 2.526270 1.548688 2.418976 3.805261 10 H 3.255422 3.317594 2.200809 2.715347 4.084844 11 H 3.354176 3.685879 1.118105 2.189981 4.333540 12 H 2.189981 1.118105 3.685879 3.354176 2.476748 13 C 2.870426 2.504469 1.536743 2.488584 3.902505 14 H 3.875387 3.262250 2.177517 3.454146 4.935313 15 H 3.316730 3.273808 2.184845 2.808984 4.220101 16 C 2.488580 1.536743 2.504471 2.870421 3.349704 17 H 3.454145 2.177517 3.262263 3.875390 4.278831 18 H 2.808969 2.184844 3.273798 3.316709 3.422803 19 O 4.540754 3.446231 3.446220 4.540750 5.493568 20 C 3.772582 2.511588 3.488572 4.159286 4.570831 21 O 4.559019 3.152998 4.614871 5.169760 5.206060 22 C 4.159287 3.488584 2.511584 3.772578 5.186692 23 O 5.169761 4.614885 3.152997 4.559014 6.224455 6 7 8 9 10 6 H 0.000000 7 C 3.805268 0.000000 8 H 4.084866 1.118002 0.000000 9 C 3.224344 1.551202 2.229915 0.000000 10 H 3.219994 2.229915 2.399812 1.118002 0.000000 11 H 2.476748 3.507541 4.226616 2.202674 2.517330 12 H 4.333541 2.202673 2.517323 3.507542 4.226607 13 C 3.349708 2.940951 3.976747 2.507385 3.487118 14 H 4.278836 3.323798 4.418198 2.735592 3.742522 15 H 3.422819 3.968729 4.948334 3.487163 4.351002 16 C 3.902499 2.507386 3.487118 2.940963 3.976753 17 H 4.935315 2.735603 3.742526 3.323829 4.418226 18 H 4.220074 3.487164 4.351001 3.968733 4.948329 19 O 5.493562 2.402313 3.183440 2.402311 3.183444 20 C 5.186692 1.511265 2.174385 2.413467 3.194682 21 O 6.224456 2.504722 2.908279 3.623927 4.366896 22 C 4.570824 2.413469 3.194676 1.511264 2.174386 23 O 5.206048 3.623929 4.366889 2.504722 2.908277 11 12 13 14 15 11 H 0.000000 12 H 4.803423 0.000000 13 C 2.191162 3.480816 0.000000 14 H 2.525451 4.173104 1.122242 0.000000 15 H 2.506440 4.171408 1.118683 1.804861 0.000000 16 C 3.480817 2.191163 1.522849 2.181403 2.185485 17 H 4.173117 2.525445 2.181404 2.297729 2.928477 18 H 4.171395 2.506447 2.185485 2.928486 2.314669 19 O 4.024321 4.024340 3.346561 2.867764 4.427807 20 C 4.358253 2.833682 3.426306 3.367035 4.522426 21 O 5.526841 3.050569 4.331281 4.237454 5.366460 22 C 2.833671 4.358268 2.874628 2.468216 3.894709 23 O 3.050557 5.526859 3.467902 2.792144 4.308584 16 17 18 19 20 16 C 0.000000 17 H 1.122242 0.000000 18 H 1.118683 1.804861 0.000000 19 O 3.346580 2.867810 4.427832 0.000000 20 C 2.874627 2.468227 3.894717 1.399099 0.000000 21 O 3.467890 2.792131 4.308587 2.222278 1.219956 22 C 3.426335 3.367091 4.522452 1.399099 2.282687 23 O 4.331318 4.237522 5.366496 2.222279 3.403242 21 22 23 21 O 0.000000 22 C 3.403241 0.000000 23 O 4.421876 1.219956 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850920 0.9296712 0.6923974 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0493365381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000568 0.000000 0.000299 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157414701170 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967358 -0.000206108 0.001986809 2 6 0.002219294 -0.001005820 -0.003925895 3 6 0.002219203 0.001005883 -0.003925868 4 6 -0.000967380 0.000205967 0.001986796 5 1 -0.000565490 0.000078367 0.001727885 6 1 -0.000565494 -0.000078413 0.001727878 7 6 -0.000435771 0.000514284 0.005562094 8 1 0.000363488 0.000478042 0.000300007 9 6 -0.000435820 -0.000514193 0.005562215 10 1 0.000363474 -0.000478016 0.000300013 11 1 0.000282735 0.000084778 -0.000476479 12 1 0.000282754 -0.000084770 -0.000476476 13 6 -0.001517773 0.000246860 -0.004000542 14 1 -0.000586311 0.000136390 0.000298575 15 1 -0.000628025 -0.000152614 -0.001061161 16 6 -0.001517431 -0.000246579 -0.004000654 17 1 -0.000586255 -0.000136330 0.000298522 18 1 -0.000627944 0.000152628 -0.001061132 19 8 0.002881889 -0.000000107 -0.006496687 20 6 -0.002002075 -0.000385726 0.004903414 21 8 0.002396133 0.000157631 -0.002066373 22 6 -0.002002034 0.000385634 0.004903506 23 8 0.002396191 -0.000157788 -0.002066445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496687 RMS 0.002054339 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 = 0.000003449 at pt 33 Maximum DWI gradient std dev = 0.016799827 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50548 # 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 -2.393167 -0.671912 -0.663902 2 6 0 -1.176057 -1.286925 -0.033356 3 6 0 -1.176032 1.286938 -0.033327 4 6 0 -2.393156 0.671963 -0.663885 5 1 0 -3.169845 -1.316767 -1.084558 6 1 0 -3.169823 1.316842 -1.084523 7 6 0 0.019871 -0.774833 -0.857744 8 1 0 -0.016035 -1.192162 -1.895073 9 6 0 0.019881 0.774843 -0.857735 10 1 0 -0.016031 1.192185 -1.895058 11 1 0 -1.204946 2.404733 -0.041234 12 1 0 -1.204991 -2.404719 -0.041290 13 6 0 -1.033796 0.761947 1.403412 14 1 0 -0.080711 1.152173 1.847751 15 1 0 -1.877524 1.153737 2.025275 16 6 0 -1.033822 -0.761971 1.403397 17 1 0 -0.080756 -1.152239 1.847740 18 1 0 -1.877572 -1.153745 2.025239 19 8 0 2.017143 -0.000012 0.221606 20 6 0 1.321732 -1.142027 -0.187830 21 8 0 1.838291 -2.211398 0.090132 22 6 0 1.321749 1.142015 -0.187826 23 8 0 1.838325 2.211378 0.090137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502394 0.000000 3 C 2.390844 2.573863 0.000000 4 C 1.343875 2.390845 1.502393 0.000000 5 H 1.093626 2.254131 3.443785 2.176065 0.000000 6 H 2.176065 3.443786 2.254131 1.093626 2.633610 7 C 2.422998 1.540161 2.522053 2.820195 3.243366 8 H 2.727122 2.195591 3.310230 3.262129 3.258677 9 C 2.820190 2.522054 1.540162 2.422995 3.821077 10 H 3.262112 3.310223 2.195592 2.727112 4.110753 11 H 3.356387 3.691780 1.118197 2.191353 4.335772 12 H 2.191353 1.118197 3.691780 3.356387 2.476428 13 C 2.859656 2.506475 1.536251 2.475817 3.882493 14 H 3.870806 3.269181 2.180905 3.447654 4.923094 15 H 3.290981 3.269075 2.178916 2.780209 4.176667 16 C 2.475814 1.536251 2.506477 2.859651 3.325705 17 H 3.447652 2.180905 3.269194 3.870809 4.262383 18 H 2.780195 2.178916 3.269065 3.290961 3.371555 19 O 4.548231 3.452198 3.452187 4.548227 5.508607 20 C 3.774669 2.506752 3.487487 4.161439 4.583548 21 O 4.565503 3.155343 4.619496 5.175659 5.221272 22 C 4.161440 3.487499 2.506748 3.774666 5.198477 23 O 5.175661 4.619510 3.155342 4.565498 6.237747 6 7 8 9 10 6 H 0.000000 7 C 3.821084 0.000000 8 H 4.110774 1.118705 0.000000 9 C 3.243363 1.549677 2.224065 0.000000 10 H 3.258666 2.224066 2.384346 1.118705 0.000000 11 H 2.476428 3.503785 4.217568 2.196227 2.514051 12 H 4.335772 2.196227 2.514045 3.503786 4.217559 13 C 3.325709 2.929972 3.966659 2.494632 3.478628 14 H 4.262389 3.323127 4.416878 2.733524 3.743581 15 H 3.371570 3.953643 4.933306 3.472096 4.340005 16 C 3.882487 2.494633 3.478628 2.929984 3.966664 17 H 4.923095 2.733533 3.743585 3.323156 4.416904 18 H 4.176642 3.472097 4.340004 3.953646 4.933300 19 O 5.508601 2.398841 3.167864 2.398840 3.167869 20 C 5.198476 1.509456 2.169519 2.412049 3.186343 21 O 6.237747 2.503765 2.901449 3.622528 4.354752 22 C 4.583541 2.412050 3.186337 1.509456 2.169520 23 O 5.221261 3.622529 4.354744 2.503764 2.901446 11 12 13 14 15 11 H 0.000000 12 H 4.809452 0.000000 13 C 2.194320 3.484860 0.000000 14 H 2.530035 4.181383 1.121644 0.000000 15 H 2.507551 4.169605 1.118968 1.805562 0.000000 16 C 3.484861 2.194320 1.523918 2.183992 2.183690 17 H 4.181396 2.530029 2.183992 2.304412 2.928723 18 H 4.169593 2.507558 2.183690 2.928732 2.307482 19 O 4.029111 4.029129 3.359386 2.893591 4.444411 20 C 4.357189 2.828462 3.421356 3.372504 4.517034 21 O 5.530571 3.052247 4.337554 4.252694 5.373657 22 C 2.828451 4.357203 2.867941 2.471957 3.890155 23 O 3.052236 5.530588 3.474856 2.809594 4.320983 16 17 18 19 20 16 C 0.000000 17 H 1.121644 0.000000 18 H 1.118968 1.805562 0.000000 19 O 3.359404 2.893633 4.444434 0.000000 20 C 2.867939 2.471966 3.890161 1.398368 0.000000 21 O 3.474843 2.809581 4.320984 2.222499 1.219693 22 C 3.421384 3.372558 4.517059 1.398367 2.284042 23 O 4.337589 4.252759 5.373691 2.222500 3.404330 21 22 23 21 O 0.000000 22 C 3.404329 0.000000 23 O 4.422777 1.219693 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893524 0.9291661 0.6903847 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1355496426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000732 0.000000 0.000309 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158544745823 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001672646 -0.000195753 0.001681994 2 6 -0.000218634 -0.000851702 -0.001789439 3 6 -0.000218755 0.000851792 -0.001789401 4 6 -0.001672684 0.000195649 0.001681978 5 1 -0.000215326 0.000206915 0.000866844 6 1 -0.000215337 -0.000206946 0.000866834 7 6 0.000645099 0.000139831 0.001863200 8 1 0.000291933 0.000117416 0.000140242 9 6 0.000645072 -0.000139760 0.001863287 10 1 0.000291931 -0.000117402 0.000140247 11 1 0.000019244 0.000059363 -0.000237435 12 1 0.000019264 -0.000059354 -0.000237433 13 6 -0.002297657 0.000189305 -0.001827646 14 1 -0.000401737 0.000032270 0.000069671 15 1 -0.000338097 -0.000094888 -0.000417118 16 6 -0.002297331 -0.000189080 -0.001827723 17 1 -0.000401674 -0.000032220 0.000069642 18 1 -0.000338041 0.000094876 -0.000417092 19 8 0.003503918 -0.000000092 -0.003567824 20 6 0.000303346 -0.000213744 0.002400596 21 8 0.002132321 -0.000168956 -0.000967036 22 6 0.000303371 0.000213667 0.002400680 23 8 0.002132419 0.000168814 -0.000967069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567824 RMS 0.001174629 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 = 0.000000164 at pt 76 Maximum DWI gradient std dev = 0.026109664 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25993 NET REACTION COORDINATE UP TO THIS POINT = 4.76541 # 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 -2.400010 -0.671959 -0.657560 2 6 0 -1.177914 -1.289012 -0.039039 3 6 0 -1.177890 1.289026 -0.039010 4 6 0 -2.399999 0.672009 -0.657542 5 1 0 -3.188280 -1.315775 -1.057203 6 1 0 -3.188258 1.315848 -1.057169 7 6 0 0.022408 -0.774526 -0.851195 8 1 0 -0.004616 -1.189121 -1.890345 9 6 0 0.022418 0.774536 -0.851186 10 1 0 -0.004612 1.189145 -1.890330 11 1 0 -1.205887 2.406768 -0.050356 12 1 0 -1.205931 -2.406754 -0.050412 13 6 0 -1.044743 0.762435 1.397884 14 1 0 -0.096764 1.153432 1.851360 15 1 0 -1.895575 1.151849 2.011638 16 6 0 -1.044767 -0.762458 1.397868 17 1 0 -0.096806 -1.153494 1.851347 18 1 0 -1.895619 -1.151858 2.011603 19 8 0 2.029066 -0.000012 0.211745 20 6 0 1.324730 -1.142354 -0.181240 21 8 0 1.845565 -2.211888 0.088042 22 6 0 1.324748 1.142342 -0.181236 23 8 0 1.845599 2.211868 0.088048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502279 0.000000 3 C 2.391995 2.578038 0.000000 4 C 1.343968 2.391996 1.502279 0.000000 5 H 1.093427 2.253652 3.444324 2.175408 0.000000 6 H 2.175408 3.444325 2.253652 1.093427 2.631623 7 C 2.432309 1.537878 2.521628 2.828078 3.262501 8 H 2.743197 2.194070 3.308357 3.274366 3.293309 9 C 2.828073 2.521629 1.537878 2.432306 3.836720 10 H 3.274350 3.308350 2.194071 2.743188 4.135755 11 H 3.357557 3.695904 1.118151 2.191796 4.336006 12 H 2.191796 1.118151 3.695904 3.357557 2.476605 13 C 2.849400 2.508170 1.536128 2.463670 3.865380 14 H 3.864152 3.272312 2.181907 3.439658 4.910620 15 H 3.271903 3.267739 2.176935 2.758480 4.144640 16 C 2.463667 1.536128 2.508171 2.849396 3.305780 17 H 3.439657 2.181907 3.272323 3.864154 4.247730 18 H 2.758468 2.176934 3.267730 3.271884 3.333979 19 O 4.563324 3.465420 3.465410 4.563321 5.528306 20 C 3.784421 2.510968 3.492126 4.170418 4.600505 21 O 4.577359 3.163744 4.627507 5.186287 5.239676 22 C 4.170420 3.492137 2.510965 3.784419 5.213164 23 O 5.186288 4.627520 3.163743 4.577355 6.252664 6 7 8 9 10 6 H 0.000000 7 C 3.836726 0.000000 8 H 4.135775 1.119130 0.000000 9 C 3.262497 1.549062 2.221831 0.000000 10 H 3.293299 2.221831 2.378266 1.119130 0.000000 11 H 2.476605 3.502954 4.214147 2.194138 2.512205 12 H 4.336006 2.194138 2.512199 3.502954 4.214138 13 C 3.305784 2.925648 3.962686 2.489436 3.475098 14 H 4.247735 3.321901 4.415473 2.731578 3.742995 15 H 3.333992 3.947834 4.927610 3.466529 4.336184 16 C 3.865374 2.489436 3.475097 2.925658 3.962691 17 H 4.910621 2.731586 3.742998 3.321927 4.415496 18 H 4.144617 3.466529 4.336183 3.947837 4.927605 19 O 5.528301 2.399248 3.157313 2.399247 3.157319 20 C 5.213164 1.510026 2.165730 2.412325 3.181827 21 O 6.252664 2.504411 2.895382 3.622809 4.347888 22 C 4.600499 2.412326 3.181821 1.510026 2.165731 23 O 5.239666 3.622810 4.347880 2.504411 2.895379 11 12 13 14 15 11 H 0.000000 12 H 4.813523 0.000000 13 C 2.197088 3.488166 0.000000 14 H 2.533285 4.185918 1.121242 0.000000 15 H 2.510440 4.170290 1.119041 1.805938 0.000000 16 C 3.488167 2.197089 1.524893 2.185176 2.182925 17 H 4.185929 2.533280 2.185177 2.306926 2.928459 18 H 4.170279 2.510446 2.182925 2.928467 2.303707 19 O 4.040571 4.040587 3.381797 2.921973 4.468692 20 C 4.360897 2.831973 3.425822 3.379755 4.521333 21 O 5.537373 3.060845 4.349271 4.267002 5.386193 22 C 2.831964 4.360910 2.872705 2.480376 3.896058 23 O 3.060835 5.537389 3.488639 2.828840 4.338228 16 17 18 19 20 16 C 0.000000 17 H 1.121241 0.000000 18 H 1.119041 1.805938 0.000000 19 O 3.381813 2.922011 4.468713 0.000000 20 C 2.872702 2.480384 3.896062 1.398382 0.000000 21 O 3.488625 2.828824 4.338226 2.222919 1.219707 22 C 3.425848 3.379804 4.521356 1.398382 2.284696 23 O 4.349305 4.267063 5.386226 2.222920 3.405088 21 22 23 21 O 0.000000 22 C 3.405087 0.000000 23 O 4.423755 1.219707 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924525 0.9250218 0.6868015 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8761831338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000837 0.000000 0.000265 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159169889114 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.23D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255787 -0.000088310 0.000740958 2 6 -0.000462301 -0.000158433 -0.000678659 3 6 -0.000462413 0.000158495 -0.000678666 4 6 -0.001255833 0.000088236 0.000740929 5 1 -0.000085428 0.000096806 0.000350368 6 1 -0.000085437 -0.000096825 0.000350361 7 6 0.000390568 0.000032120 0.000990220 8 1 0.000120524 0.000034614 0.000086115 9 6 0.000390548 -0.000032064 0.000990294 10 1 0.000120525 -0.000034604 0.000086122 11 1 -0.000029851 0.000004843 -0.000097594 12 1 -0.000029837 -0.000004838 -0.000097589 13 6 -0.001979298 0.000076071 -0.000542297 14 1 -0.000248196 -0.000002223 0.000042404 15 1 -0.000217581 -0.000018377 -0.000160296 16 6 -0.001979033 -0.000075911 -0.000542331 17 1 -0.000248146 0.000002259 0.000042390 18 1 -0.000217545 0.000018362 -0.000160276 19 8 0.002567679 -0.000000061 -0.002188630 20 6 0.000799871 -0.000028446 0.000715786 21 8 0.001683490 0.000063420 -0.000352741 22 6 0.000799889 0.000028400 0.000715853 23 8 0.001683593 -0.000063533 -0.000352721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567679 RMS 0.000728340 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 = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023542613 at pt 35 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26190 NET REACTION COORDINATE UP TO THIS POINT = 5.02731 # 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 -2.406505 -0.671970 -0.654482 2 6 0 -1.181299 -1.289392 -0.041466 3 6 0 -1.181276 1.289406 -0.041437 4 6 0 -2.406495 0.672019 -0.654465 5 1 0 -3.200550 -1.315655 -1.042296 6 1 0 -3.200529 1.315727 -1.042262 7 6 0 0.024243 -0.774391 -0.844069 8 1 0 0.001651 -1.187107 -1.884521 9 6 0 0.024252 0.774402 -0.844059 10 1 0 0.001656 1.187131 -1.884506 11 1 0 -1.208846 2.407115 -0.055201 12 1 0 -1.208889 -2.407100 -0.055256 13 6 0 -1.058986 0.762690 1.396298 14 1 0 -0.114801 1.153682 1.857077 15 1 0 -1.915359 1.151574 2.002694 16 6 0 -1.059008 -0.762712 1.396282 17 1 0 -0.114840 -1.153741 1.857062 18 1 0 -1.915399 -1.151583 2.002660 19 8 0 2.042231 -0.000012 0.199867 20 6 0 1.329898 -1.142446 -0.178504 21 8 0 1.854775 -2.211168 0.086487 22 6 0 1.329916 1.142434 -0.178499 23 8 0 1.854810 2.211147 0.086492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502707 0.000000 3 C 2.392489 2.578798 0.000000 4 C 1.343989 2.392489 1.502707 0.000000 5 H 1.093269 2.253824 3.444637 2.175267 0.000000 6 H 2.175267 3.444638 2.253824 1.093269 2.631382 7 C 2.440281 1.537117 2.521260 2.834879 3.275904 8 H 2.752740 2.192416 3.305963 3.281547 3.313602 9 C 2.834874 2.521261 1.537117 2.440278 3.847984 10 H 3.281532 3.305956 2.192416 2.752731 4.150587 11 H 3.357720 3.696635 1.118133 2.191811 4.335926 12 H 2.191811 1.118133 3.696635 3.357720 2.476331 13 C 2.842491 2.508619 1.536056 2.455530 3.853901 14 H 3.859124 3.272689 2.181776 3.433904 4.901615 15 H 3.259926 3.267376 2.176315 2.744390 4.124427 16 C 2.455528 1.536056 2.508620 2.842487 3.292205 17 H 3.433903 2.181776 3.272698 3.859126 4.237229 18 H 2.744380 2.176315 3.267369 3.259910 3.309123 19 O 4.579596 3.480214 3.480205 4.579593 5.546228 20 C 3.795868 2.519223 3.498384 4.180843 4.615311 21 O 4.590934 3.175498 4.635514 5.198095 5.256653 22 C 4.180845 3.498394 2.519221 3.795865 5.226228 23 O 5.198097 4.635527 3.175499 4.590931 6.266511 6 7 8 9 10 6 H 0.000000 7 C 3.847990 0.000000 8 H 4.150606 1.119547 0.000000 9 C 3.275901 1.548793 2.220493 0.000000 10 H 3.313592 2.220493 2.374238 1.119547 0.000000 11 H 2.476331 3.502114 4.210718 2.192847 2.509986 12 H 4.335926 2.192847 2.509981 3.502114 4.210710 13 C 3.292208 2.924936 3.961115 2.488522 3.474016 14 H 4.237233 3.321594 4.415020 2.731176 3.743544 15 H 3.309134 3.946575 4.924916 3.465307 4.334343 16 C 3.853896 2.488522 3.474015 2.924944 3.961119 17 H 4.901615 2.731183 3.743545 3.321617 4.415041 18 H 4.124407 3.465307 4.334342 3.946578 4.924910 19 O 5.546223 2.400363 3.149259 2.400362 3.149265 20 C 5.226228 1.511018 2.162574 2.412878 3.178301 21 O 6.266511 2.506214 2.892688 3.623583 4.343651 22 C 4.615305 2.412879 3.178295 1.511018 2.162575 23 O 5.256645 3.623584 4.343642 2.506213 2.892684 11 12 13 14 15 11 H 0.000000 12 H 4.814215 0.000000 13 C 2.198508 3.489563 0.000000 14 H 2.534726 4.187268 1.121016 0.000000 15 H 2.512065 4.171141 1.119071 1.806438 0.000000 16 C 3.489563 2.198508 1.525402 2.185503 2.183016 17 H 4.187277 2.534722 2.185503 2.307422 2.928746 18 H 4.171131 2.512070 2.183016 2.928753 2.303157 19 O 4.053249 4.053263 3.410383 2.954681 4.498761 20 C 4.365754 2.839010 3.437486 3.391599 4.533414 21 O 5.543860 3.073193 4.364567 4.282106 5.403128 22 C 2.839002 4.365766 2.886355 2.496178 3.910178 23 O 3.073186 5.543875 3.507681 2.851766 4.359896 16 17 18 19 20 16 C 0.000000 17 H 1.121016 0.000000 18 H 1.119071 1.806438 0.000000 19 O 3.410397 2.954715 4.498779 0.000000 20 C 2.886351 2.496182 3.910181 1.398477 0.000000 21 O 3.507666 2.851749 4.359891 2.221982 1.219788 22 C 3.437510 3.391644 4.533436 1.398477 2.284880 23 O 4.364599 4.282162 5.403159 2.221983 3.404753 21 22 23 21 O 0.000000 22 C 3.404753 0.000000 23 O 4.422315 1.219788 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949703 0.9190736 0.6829547 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4879554231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000929 0.000000 0.000271 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159530602832 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.78D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468112 -0.000025049 0.000033572 2 6 -0.000336890 -0.000000971 -0.000010266 3 6 -0.000336966 0.000001002 -0.000010293 4 6 -0.000468144 0.000024986 0.000033532 5 1 -0.000018667 0.000026098 0.000071774 6 1 -0.000018674 -0.000026111 0.000071766 7 6 0.000106424 0.000005561 0.000699116 8 1 0.000025016 0.000015322 0.000055011 9 6 0.000106419 -0.000005519 0.000699162 10 1 0.000025018 -0.000015313 0.000055016 11 1 -0.000026134 -0.000004104 -0.000014444 12 1 -0.000026122 0.000004107 -0.000014437 13 6 -0.001337098 0.000026264 0.000060088 14 1 -0.000161320 -0.000004575 0.000053734 15 1 -0.000131860 -0.000006081 -0.000063500 16 6 -0.001336908 -0.000026150 0.000060084 17 1 -0.000161278 0.000004602 0.000053723 18 1 -0.000131835 0.000006069 -0.000063478 19 8 0.001410590 -0.000000035 -0.001636602 20 6 0.000521413 0.000009293 0.000141367 21 8 0.001121810 0.000167636 -0.000208209 22 6 0.000521425 -0.000009315 0.000141441 23 8 0.001121893 -0.000167718 -0.000208156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636602 RMS 0.000438839 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016569827 at pt 35 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26173 NET REACTION COORDINATE UP TO THIS POINT = 5.28904 # 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 -2.409287 -0.671978 -0.656124 2 6 0 -1.185034 -1.289382 -0.039787 3 6 0 -1.185012 1.289396 -0.039759 4 6 0 -2.409277 0.672027 -0.656107 5 1 0 -3.203666 -1.315821 -1.042745 6 1 0 -3.203646 1.315891 -1.042712 7 6 0 0.024583 -0.774461 -0.835533 8 1 0 0.002651 -1.185230 -1.877253 9 6 0 0.024593 0.774472 -0.835523 10 1 0 0.002656 1.185256 -1.877236 11 1 0 -1.212487 2.407094 -0.054431 12 1 0 -1.212528 -2.407080 -0.054485 13 6 0 -1.074249 0.762759 1.398697 14 1 0 -0.133590 1.153691 1.866370 15 1 0 -1.935702 1.151606 1.997937 16 6 0 -1.074269 -0.762779 1.398681 17 1 0 -0.133625 -1.153746 1.866354 18 1 0 -1.935737 -1.151616 1.997905 19 8 0 2.054444 -0.000013 0.185445 20 6 0 1.334659 -1.142626 -0.177918 21 8 0 1.864008 -2.209909 0.084262 22 6 0 1.334677 1.142613 -0.177912 23 8 0 1.864044 2.209887 0.084268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503281 0.000000 3 C 2.392853 2.578777 0.000000 4 C 1.344006 2.392853 1.503281 0.000000 5 H 1.093182 2.254218 3.445011 2.175335 0.000000 6 H 2.175335 3.445011 2.254218 1.093182 2.631712 7 C 2.442625 1.536727 2.521088 2.836935 3.279879 8 H 2.751732 2.190370 3.303134 3.279938 3.315709 9 C 2.836931 2.521088 1.536727 2.442623 3.851483 10 H 3.279925 3.303128 2.190370 2.751723 4.151176 11 H 3.357835 3.696607 1.118133 2.191981 4.336088 12 H 2.191981 1.118133 3.696607 3.357835 2.476315 13 C 2.839558 2.508544 1.535829 2.452091 3.849097 14 H 3.856791 3.272243 2.181108 3.431274 4.897632 15 H 3.254809 3.267146 2.175943 2.738287 4.116026 16 C 2.452089 1.535829 2.508545 2.839555 3.286449 17 H 3.431273 2.181108 3.272251 3.856793 4.232526 18 H 2.738279 2.175943 3.267140 3.254796 3.298509 19 O 4.591805 3.493912 3.493904 4.591803 5.557654 20 C 3.803593 2.527740 3.504648 4.187921 4.623237 21 O 4.601571 3.187384 4.642955 5.207174 5.267909 22 C 4.187923 3.504657 2.527739 3.803592 5.233392 23 O 5.207177 4.642968 3.187386 4.601569 6.275545 6 7 8 9 10 6 H 0.000000 7 C 3.851488 0.000000 8 H 4.151193 1.119996 0.000000 9 C 3.279876 1.548934 2.219485 0.000000 10 H 3.315700 2.219486 2.370486 1.119996 0.000000 11 H 2.476315 3.501822 4.207616 2.192242 2.508402 12 H 4.336088 2.192242 2.508397 3.501822 4.207608 13 C 3.286452 2.926135 3.960583 2.489845 3.474186 14 H 4.232530 3.323112 4.416313 2.732957 3.746218 15 H 3.298517 3.947278 4.922916 3.466047 4.333051 16 C 3.849093 2.489845 3.474185 2.926142 3.960586 17 H 4.897632 2.732962 3.746218 3.323131 4.416330 18 H 4.116010 3.466046 4.333051 3.947281 4.922912 19 O 5.557651 2.400521 3.141547 2.400520 3.141552 20 C 5.233391 1.511390 2.159583 2.413293 3.175051 21 O 6.275544 2.507990 2.891739 3.624360 4.340420 22 C 4.623232 2.413293 3.175044 1.511390 2.159584 23 O 5.267902 3.624360 4.340411 2.507990 2.891736 11 12 13 14 15 11 H 0.000000 12 H 4.814174 0.000000 13 C 2.198756 3.489805 0.000000 14 H 2.534663 4.187228 1.120885 0.000000 15 H 2.512271 4.171290 1.119103 1.806909 0.000000 16 C 3.489805 2.198757 1.525539 2.185513 2.183127 17 H 4.187236 2.534660 2.185513 2.307437 2.929068 18 H 4.171282 2.512275 2.183127 2.929074 2.303222 19 O 4.065039 4.065051 3.441296 2.990658 4.531293 20 C 4.370779 2.846443 3.452396 3.407042 4.548967 21 O 5.549844 3.085968 4.381535 4.298850 5.422151 22 C 2.846436 4.370790 2.903947 2.516946 3.928075 23 O 3.085963 5.549858 3.529230 2.877843 4.384080 16 17 18 19 20 16 C 0.000000 17 H 1.120885 0.000000 18 H 1.119103 1.806909 0.000000 19 O 3.441308 2.990685 4.531308 0.000000 20 C 2.903942 2.516948 3.928075 1.398459 0.000000 21 O 3.529214 2.877823 4.384071 2.220393 1.219853 22 C 3.452417 3.407080 4.548986 1.398459 2.285239 23 O 4.381565 4.298899 5.422181 2.220393 3.404164 21 22 23 21 O 0.000000 22 C 3.404163 0.000000 23 O 4.419796 1.219853 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962538 0.9132919 0.6797176 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0999065745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000889 0.000000 0.000276 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159742918130 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045646 -0.000000700 -0.000179206 2 6 -0.000196079 0.000006179 0.000188972 3 6 -0.000196132 -0.000006161 0.000188939 4 6 -0.000045666 0.000000648 -0.000179242 5 1 0.000003289 -0.000000788 -0.000028230 6 1 0.000003286 0.000000780 -0.000028236 7 6 0.000011089 0.000002474 0.000491953 8 1 -0.000002016 0.000007773 0.000036576 9 6 0.000011089 -0.000002451 0.000491977 10 1 -0.000002013 -0.000007769 0.000036578 11 1 -0.000015939 -0.000001803 0.000013775 12 1 -0.000015931 0.000001803 0.000013782 13 6 -0.000804114 0.000011322 0.000197273 14 1 -0.000104655 -0.000004803 0.000047285 15 1 -0.000069652 -0.000005258 -0.000027823 16 6 -0.000803997 -0.000011228 0.000197283 17 1 -0.000104625 0.000004819 0.000047282 18 1 -0.000069645 0.000005251 -0.000027805 19 8 0.000694739 -0.000000022 -0.001113178 20 6 0.000294683 0.000018290 0.000021413 21 8 0.000581601 0.000095569 -0.000205458 22 6 0.000294700 -0.000018303 0.000021465 23 8 0.000581636 -0.000095621 -0.000205376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113178 RMS 0.000263521 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 = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015345170 at pt 73 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 5.55180 # 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 -2.409143 -0.671993 -0.660426 2 6 0 -1.188441 -1.289401 -0.035764 3 6 0 -1.188420 1.289415 -0.035737 4 6 0 -2.409132 0.672040 -0.660411 5 1 0 -3.200915 -1.315971 -1.052112 6 1 0 -3.200895 1.316040 -1.052081 7 6 0 0.024271 -0.774567 -0.826236 8 1 0 0.001242 -1.183416 -1.869186 9 6 0 0.024281 0.774578 -0.826225 10 1 0 0.001249 1.183443 -1.869169 11 1 0 -1.215899 2.407118 -0.050425 12 1 0 -1.215939 -2.407102 -0.050477 13 6 0 -1.089283 0.762739 1.403206 14 1 0 -0.152162 1.153622 1.877763 15 1 0 -1.955597 1.151641 1.995434 16 6 0 -1.089300 -0.762757 1.403191 17 1 0 -0.152192 -1.153672 1.877746 18 1 0 -1.955628 -1.151651 1.995404 19 8 0 2.065580 -0.000013 0.170650 20 6 0 1.338858 -1.142826 -0.178031 21 8 0 1.871803 -2.209152 0.080864 22 6 0 1.338876 1.142813 -0.178024 23 8 0 1.871839 2.209130 0.080872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503831 0.000000 3 C 2.393224 2.578816 0.000000 4 C 1.344033 2.393224 1.503831 0.000000 5 H 1.093174 2.254711 3.445460 2.175440 0.000000 6 H 2.175440 3.445460 2.254711 1.093174 2.632012 7 C 2.441212 1.536415 2.521018 2.835776 3.278104 8 H 2.744560 2.188154 3.300262 3.273189 3.307415 9 C 2.835773 2.521018 1.536416 2.441211 3.850105 10 H 3.273177 3.300257 2.188154 2.744553 4.143490 11 H 3.358102 3.696649 1.118137 2.192346 4.336480 12 H 2.192346 1.118137 3.696649 3.358102 2.476686 13 C 2.838849 2.508335 1.535504 2.451274 3.848196 14 H 3.856065 3.271669 2.180310 3.430476 4.896729 15 H 3.253450 3.266952 2.175591 2.736644 4.114300 16 C 2.451273 1.535504 2.508336 2.838847 3.285343 17 H 3.430475 2.180310 3.271675 3.856066 4.231444 18 H 2.736638 2.175590 3.266947 3.253440 3.296225 19 O 4.600586 3.506249 3.506243 4.600584 5.564429 20 C 3.808136 2.535540 3.510439 4.192119 4.626395 21 O 4.608565 3.197599 4.649574 5.213173 5.273886 22 C 4.192121 3.510446 2.535540 3.808135 5.236349 23 O 5.213176 4.649585 3.197603 4.608564 6.280353 6 7 8 9 10 6 H 0.000000 7 C 3.850109 0.000000 8 H 4.143504 1.120461 0.000000 9 C 3.278102 1.549145 2.218567 0.000000 10 H 3.307407 2.218568 2.366859 1.120461 0.000000 11 H 2.476686 3.501860 4.204909 2.192053 2.507321 12 H 4.336480 2.192053 2.507318 3.501860 4.204903 13 C 3.285344 2.928092 3.960470 2.492094 3.474866 14 H 4.231447 3.325756 4.418700 2.736122 3.750191 15 H 3.296232 3.948667 4.921077 3.467542 4.331906 16 C 3.848193 2.492093 3.474866 2.928098 3.960472 17 H 4.896729 2.736125 3.750191 3.325771 4.418713 18 H 4.114287 3.467542 4.331906 3.948669 4.921073 19 O 5.564425 2.400137 3.134145 2.400136 3.134150 20 C 5.236348 1.511265 2.156587 2.413443 3.171857 21 O 6.280351 2.508832 2.890299 3.624748 4.337200 22 C 4.626392 2.413443 3.171851 1.511265 2.156587 23 O 5.273882 3.624748 4.337192 2.508832 2.890295 11 12 13 14 15 11 H 0.000000 12 H 4.814220 0.000000 13 C 2.198422 3.489574 0.000000 14 H 2.533910 4.186703 1.120798 0.000000 15 H 2.511755 4.171031 1.119141 1.807270 0.000000 16 C 3.489575 2.198422 1.525496 2.185396 2.183149 17 H 4.186710 2.533908 2.185396 2.307293 2.929263 18 H 4.171025 2.511758 2.183149 2.929267 2.303292 19 O 4.075692 4.075702 3.471908 3.027126 4.563552 20 C 4.375519 2.853358 3.468048 3.423902 4.565300 21 O 5.555276 3.096867 4.398722 4.316658 5.441461 22 C 2.853353 4.375528 2.922448 2.539601 3.946840 23 O 3.096865 5.555288 3.550896 2.905082 4.408299 16 17 18 19 20 16 C 0.000000 17 H 1.120798 0.000000 18 H 1.119141 1.807270 0.000000 19 O 3.471917 3.027148 4.563564 0.000000 20 C 2.922442 2.539600 3.946839 1.398473 0.000000 21 O 3.550879 2.905062 4.408288 2.219439 1.219881 22 C 3.468066 3.423933 4.565316 1.398473 2.285639 23 O 4.398749 4.316700 5.441488 2.219439 3.403926 21 22 23 21 O 0.000000 22 C 3.403925 0.000000 23 O 4.418282 1.219881 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964332 0.9082955 0.6770768 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7451516914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000801 0.000000 0.000274 Rot= 1.000000 0.000000 0.000168 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159864876317 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.63D-09 Max=8.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034721 -0.000007309 -0.000117589 2 6 -0.000101994 0.000011396 0.000131450 3 6 -0.000102020 -0.000011387 0.000131414 4 6 0.000034712 0.000007274 -0.000117619 5 1 0.000018476 0.000004281 -0.000019508 6 1 0.000018477 -0.000004287 -0.000019513 7 6 0.000014387 0.000006284 0.000268026 8 1 -0.000001872 0.000003557 0.000020323 9 6 0.000014387 -0.000006279 0.000268036 10 1 -0.000001869 -0.000003555 0.000020323 11 1 -0.000007648 -0.000001979 0.000010957 12 1 -0.000007645 0.000001980 0.000010964 13 6 -0.000400616 0.000009180 0.000120409 14 1 -0.000063635 -0.000004621 0.000027367 15 1 -0.000025391 -0.000005237 -0.000018496 16 6 -0.000400556 -0.000009104 0.000120425 17 1 -0.000063615 0.000004632 0.000027367 18 1 -0.000025391 0.000005233 -0.000018480 19 8 0.000252965 -0.000000006 -0.000569044 20 6 0.000164734 0.000027087 0.000007349 21 8 0.000242329 0.000035791 -0.000145819 22 6 0.000164728 -0.000027103 0.000007402 23 8 0.000242337 -0.000035828 -0.000145743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569044 RMS 0.000131910 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 = 0.000000087 at pt 71 Maximum DWI gradient std dev = 0.028199527 at pt 196 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.81672 # 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 -2.408007 -0.672011 -0.665324 2 6 0 -1.191616 -1.289433 -0.031070 3 6 0 -1.191596 1.289448 -0.031046 4 6 0 -2.407998 0.672056 -0.665311 5 1 0 -3.196371 -1.316116 -1.063580 6 1 0 -3.196352 1.316180 -1.063554 7 6 0 0.023946 -0.774643 -0.816621 8 1 0 -0.000561 -1.181619 -1.860780 9 6 0 0.023956 0.774655 -0.816610 10 1 0 -0.000551 1.181645 -1.860764 11 1 0 -1.219052 2.407158 -0.045554 12 1 0 -1.219089 -2.407142 -0.045598 13 6 0 -1.104487 0.762700 1.408294 14 1 0 -0.171221 1.153565 1.890204 15 1 0 -1.975841 1.151632 1.993166 16 6 0 -1.104502 -0.762712 1.408281 17 1 0 -0.171245 -1.153604 1.890187 18 1 0 -1.975865 -1.151638 1.993143 19 8 0 2.075699 -0.000014 0.157318 20 6 0 1.342947 -1.143004 -0.178145 21 8 0 1.879360 -2.208758 0.075979 22 6 0 1.342964 1.142990 -0.178135 23 8 0 1.879395 2.208734 0.075994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504360 0.000000 3 C 2.393593 2.578881 0.000000 4 C 1.344067 2.393593 1.504360 0.000000 5 H 1.093158 2.255179 3.445898 2.175541 0.000000 6 H 2.175541 3.445898 2.255179 1.093158 2.632296 7 C 2.438815 1.536128 2.520941 2.833758 3.274846 8 H 2.735802 2.185881 3.297372 3.265120 3.296486 9 C 2.833756 2.520941 1.536128 2.438814 3.847443 10 H 3.265113 3.297369 2.185881 2.735797 4.133712 11 H 3.358423 3.696721 1.118141 2.192776 4.336926 12 H 2.192776 1.118141 3.696721 3.358423 2.477149 13 C 2.838565 2.508109 1.535172 2.450958 3.848066 14 H 3.855731 3.271197 2.179640 3.430113 4.896497 15 H 3.252693 3.266701 2.175194 2.735737 4.113778 16 C 2.450957 1.535172 2.508109 2.838564 3.285158 17 H 3.430113 2.179640 3.271201 3.855731 4.231138 18 H 2.735733 2.175194 3.266699 3.252688 3.295488 19 O 4.607813 3.517590 3.517586 4.607812 5.569330 20 C 3.811671 2.543045 3.516016 4.195397 4.628106 21 O 4.614395 3.207415 4.656144 5.218241 5.278110 22 C 4.195398 3.516021 2.543046 3.811671 5.238012 23 O 5.218243 4.656151 3.207418 4.614396 6.283836 6 7 8 9 10 6 H 0.000000 7 C 3.847445 0.000000 8 H 4.133721 1.120937 0.000000 9 C 3.274845 1.549298 2.217634 0.000000 10 H 3.296481 2.217634 2.363264 1.120937 0.000000 11 H 2.477149 3.501920 4.202271 2.191954 2.506315 12 H 4.336926 2.191954 2.506312 3.501920 4.202267 13 C 3.285159 2.930364 3.960540 2.494739 3.475763 14 H 4.231140 3.329110 4.421774 2.740165 3.754953 15 H 3.295492 3.950264 4.919217 3.469314 4.330756 16 C 3.848064 2.494739 3.475763 2.930367 3.960541 17 H 4.896497 2.740167 3.754953 3.329119 4.421781 18 H 4.113771 3.469314 4.330756 3.950265 4.919214 19 O 5.569328 2.399645 3.127262 2.399645 3.127265 20 C 5.238012 1.510995 2.153547 2.413460 3.168625 21 O 6.283835 2.509180 2.887933 3.624913 4.333575 22 C 4.628104 2.413460 3.168621 1.510994 2.153547 23 O 5.278108 3.624913 4.333569 2.509179 2.887930 11 12 13 14 15 11 H 0.000000 12 H 4.814299 0.000000 13 C 2.197963 3.489245 0.000000 14 H 2.533102 4.186166 1.120713 0.000000 15 H 2.511067 4.170624 1.119196 1.807555 0.000000 16 C 3.489246 2.197963 1.525412 2.185264 2.183125 17 H 4.186169 2.533101 2.185264 2.307168 2.929382 18 H 4.170621 2.511068 2.183125 2.929385 2.303270 19 O 4.085464 4.085470 3.501465 3.063052 4.594736 20 C 4.380076 2.860007 3.484025 3.441656 4.581953 21 O 5.560720 3.107173 4.416783 4.336071 5.461721 22 C 2.860005 4.380082 2.941325 2.563376 3.965991 23 O 3.107173 5.560728 3.573457 2.934241 4.433493 16 17 18 19 20 16 C 0.000000 17 H 1.120713 0.000000 18 H 1.119196 1.807555 0.000000 19 O 3.501470 3.063064 4.594743 0.000000 20 C 2.941321 2.563374 3.965989 1.398530 0.000000 21 O 3.573445 2.934226 4.433484 2.218945 1.219898 22 C 3.484036 3.441675 4.581963 1.398530 2.285993 23 O 4.416800 4.336097 5.461739 2.218945 3.403896 21 22 23 21 O 0.000000 22 C 3.403896 0.000000 23 O 4.417492 1.219898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962199 0.9035855 0.6746040 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4015440850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\pn\exots_irc.chk" B after Tr= -0.000784 0.000000 0.000285 Rot= 1.000000 0.000000 0.000180 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909071303 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016016 -0.000010966 0.000002653 2 6 -0.000025535 0.000014802 0.000021132 3 6 -0.000025533 -0.000014791 0.000021112 4 6 0.000016015 0.000010950 0.000002634 5 1 0.000016274 0.000008003 0.000006473 6 1 0.000016279 -0.000008013 0.000006475 7 6 0.000023890 0.000006499 0.000036483 8 1 0.000002015 -0.000000087 0.000003430 9 6 0.000023878 -0.000006511 0.000036480 10 1 0.000002016 0.000000088 0.000003428 11 1 -0.000001008 -0.000002443 0.000001391 12 1 -0.000001008 0.000002443 0.000001397 13 6 -0.000034626 0.000011201 -0.000002281 14 1 -0.000027837 -0.000005054 0.000001610 15 1 0.000017105 -0.000005861 -0.000015658 16 6 -0.000034604 -0.000011150 -0.000002267 17 1 -0.000027819 0.000005057 0.000001617 18 1 0.000017089 0.000005854 -0.000015638 19 8 -0.000092356 0.000000010 -0.000075276 20 6 0.000059374 0.000016866 0.000008093 21 8 0.000000505 0.000025808 -0.000025737 22 6 0.000059368 -0.000016903 0.000008109 23 8 0.000000501 -0.000025802 -0.000025659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092356 RMS 0.000023494 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 = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.128474937 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26485 NET REACTION COORDINATE UP TO THIS POINT = 6.08157 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000254 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10949 -6.08157 2 -0.10944 -5.81672 3 -0.10932 -5.55180 4 -0.10911 -5.28904 5 -0.10875 -5.02731 6 -0.10812 -4.76541 7 -0.10699 -4.50548 8 -0.10481 -4.24372 9 -0.10100 -3.97937 10 -0.09550 -3.71429 11 -0.08857 -3.44903 12 -0.08060 -3.18373 13 -0.07195 -2.91841 14 -0.06298 -2.65309 15 -0.05394 -2.38776 16 -0.04506 -2.12244 17 -0.03650 -1.85713 18 -0.02839 -1.59182 19 -0.02087 -1.32652 20 -0.01410 -1.06123 21 -0.00829 -0.79594 22 -0.00377 -0.53065 23 -0.00093 -0.26537 24 0.00000 0.00000 25 -0.00079 0.26532 26 -0.00277 0.53055 27 -0.00537 0.79577 28 -0.00817 1.06100 29 -0.01094 1.32623 30 -0.01357 1.59147 31 -0.01599 1.85674 32 -0.01820 2.12203 33 -0.02021 2.38734 34 -0.02204 2.65265 35 -0.02368 2.91797 36 -0.02518 3.18329 37 -0.02654 3.44860 38 -0.02778 3.71392 39 -0.02892 3.97923 40 -0.02997 4.24455 41 -0.03093 4.50987 42 -0.03182 4.77519 43 -0.03265 5.04051 44 -0.03341 5.30583 45 -0.03412 5.57116 46 -0.03479 5.83648 47 -0.03540 6.10180 48 -0.03598 6.36712 49 -0.03652 6.63243 50 -0.03702 6.89775 51 -0.03750 7.16307 52 -0.03794 7.42838 53 -0.03836 7.69370 54 -0.03877 7.95902 55 -0.03915 8.22434 56 -0.03951 8.48966 57 -0.03986 8.75498 58 -0.04019 9.02031 59 -0.04050 9.28564 60 -0.04080 9.55097 61 -0.04109 9.81630 62 -0.04136 10.08163 63 -0.04162 10.34697 64 -0.04186 10.61230 65 -0.04210 10.87764 66 -0.04232 11.14297 67 -0.04252 11.40831 68 -0.04272 11.67365 69 -0.04290 11.93898 70 -0.04307 12.20432 71 -0.04323 12.46965 72 -0.04338 12.73499 73 -0.04352 13.00033 74 -0.04365 13.26566 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408007 -0.672011 -0.665324 2 6 0 -1.191616 -1.289433 -0.031070 3 6 0 -1.191596 1.289448 -0.031046 4 6 0 -2.407998 0.672056 -0.665311 5 1 0 -3.196371 -1.316116 -1.063580 6 1 0 -3.196352 1.316180 -1.063554 7 6 0 0.023946 -0.774643 -0.816621 8 1 0 -0.000561 -1.181619 -1.860780 9 6 0 0.023956 0.774655 -0.816610 10 1 0 -0.000551 1.181645 -1.860764 11 1 0 -1.219052 2.407158 -0.045554 12 1 0 -1.219089 -2.407142 -0.045598 13 6 0 -1.104487 0.762700 1.408294 14 1 0 -0.171221 1.153565 1.890204 15 1 0 -1.975841 1.151632 1.993166 16 6 0 -1.104502 -0.762712 1.408281 17 1 0 -0.171245 -1.153604 1.890187 18 1 0 -1.975865 -1.151638 1.993143 19 8 0 2.075699 -0.000014 0.157318 20 6 0 1.342947 -1.143004 -0.178145 21 8 0 1.879360 -2.208758 0.075979 22 6 0 1.342964 1.142990 -0.178135 23 8 0 1.879395 2.208734 0.075994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504360 0.000000 3 C 2.393593 2.578881 0.000000 4 C 1.344067 2.393593 1.504360 0.000000 5 H 1.093158 2.255179 3.445898 2.175541 0.000000 6 H 2.175541 3.445898 2.255179 1.093158 2.632296 7 C 2.438815 1.536128 2.520941 2.833758 3.274846 8 H 2.735802 2.185881 3.297372 3.265120 3.296486 9 C 2.833756 2.520941 1.536128 2.438814 3.847443 10 H 3.265113 3.297369 2.185881 2.735797 4.133712 11 H 3.358423 3.696721 1.118141 2.192776 4.336926 12 H 2.192776 1.118141 3.696721 3.358423 2.477149 13 C 2.838565 2.508109 1.535172 2.450958 3.848066 14 H 3.855731 3.271197 2.179640 3.430113 4.896497 15 H 3.252693 3.266701 2.175194 2.735737 4.113778 16 C 2.450957 1.535172 2.508109 2.838564 3.285158 17 H 3.430113 2.179640 3.271201 3.855731 4.231138 18 H 2.735733 2.175194 3.266699 3.252688 3.295488 19 O 4.607813 3.517590 3.517586 4.607812 5.569330 20 C 3.811671 2.543045 3.516016 4.195397 4.628106 21 O 4.614395 3.207415 4.656144 5.218241 5.278110 22 C 4.195398 3.516021 2.543046 3.811671 5.238012 23 O 5.218243 4.656151 3.207418 4.614396 6.283836 6 7 8 9 10 6 H 0.000000 7 C 3.847445 0.000000 8 H 4.133721 1.120937 0.000000 9 C 3.274845 1.549298 2.217634 0.000000 10 H 3.296481 2.217634 2.363264 1.120937 0.000000 11 H 2.477149 3.501920 4.202271 2.191954 2.506315 12 H 4.336926 2.191954 2.506312 3.501920 4.202267 13 C 3.285159 2.930364 3.960540 2.494739 3.475763 14 H 4.231140 3.329110 4.421774 2.740165 3.754953 15 H 3.295492 3.950264 4.919217 3.469314 4.330756 16 C 3.848064 2.494739 3.475763 2.930367 3.960541 17 H 4.896497 2.740167 3.754953 3.329119 4.421781 18 H 4.113771 3.469314 4.330756 3.950265 4.919214 19 O 5.569328 2.399645 3.127262 2.399645 3.127265 20 C 5.238012 1.510995 2.153547 2.413460 3.168625 21 O 6.283835 2.509180 2.887933 3.624913 4.333575 22 C 4.628104 2.413460 3.168621 1.510994 2.153547 23 O 5.278108 3.624913 4.333569 2.509179 2.887930 11 12 13 14 15 11 H 0.000000 12 H 4.814299 0.000000 13 C 2.197963 3.489245 0.000000 14 H 2.533102 4.186166 1.120713 0.000000 15 H 2.511067 4.170624 1.119196 1.807555 0.000000 16 C 3.489246 2.197963 1.525412 2.185264 2.183125 17 H 4.186169 2.533101 2.185264 2.307168 2.929382 18 H 4.170621 2.511068 2.183125 2.929385 2.303270 19 O 4.085464 4.085470 3.501465 3.063052 4.594736 20 C 4.380076 2.860007 3.484025 3.441656 4.581953 21 O 5.560720 3.107173 4.416783 4.336071 5.461721 22 C 2.860005 4.380082 2.941325 2.563376 3.965991 23 O 3.107173 5.560728 3.573457 2.934241 4.433493 16 17 18 19 20 16 C 0.000000 17 H 1.120713 0.000000 18 H 1.119196 1.807555 0.000000 19 O 3.501470 3.063064 4.594743 0.000000 20 C 2.941321 2.563374 3.965989 1.398530 0.000000 21 O 3.573445 2.934226 4.433484 2.218945 1.219898 22 C 3.484036 3.441675 4.581963 1.398530 2.285993 23 O 4.416800 4.336097 5.461739 2.218945 3.403896 21 22 23 21 O 0.000000 22 C 3.403896 0.000000 23 O 4.417492 1.219898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962199 0.9035855 0.6746040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59343 -1.48283 -1.45386 -1.37367 -1.21541 Alpha occ. eigenvalues -- -1.21098 -1.17971 -0.97496 -0.90157 -0.87235 Alpha occ. eigenvalues -- -0.84118 -0.79485 -0.69155 -0.68120 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59972 -0.58572 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44735 -0.44299 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03489 0.05509 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18791 Alpha virt. eigenvalues -- 0.19314 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067027 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163523 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.136843 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857609 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136843 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857608 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877477 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164543 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902741 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901331 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164543 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902741 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901331 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.249331 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694828 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254973 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.694828 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254973 Mulliken charges: 1 1 C -0.163523 2 C -0.067027 3 C -0.067027 4 C -0.163523 5 H 0.145560 6 H 0.145560 7 C -0.136843 8 H 0.142391 9 C -0.136843 10 H 0.142392 11 H 0.122523 12 H 0.122523 13 C -0.164543 14 H 0.097259 15 H 0.098669 16 C -0.164543 17 H 0.097259 18 H 0.098669 19 O -0.249331 20 C 0.305172 21 O -0.254973 22 C 0.305172 23 O -0.254973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017963 2 C 0.055495 3 C 0.055495 4 C -0.017963 7 C 0.005549 9 C 0.005549 13 C 0.031385 16 C 0.031385 19 O -0.249331 20 C 0.305172 21 O -0.254973 22 C 0.305172 23 O -0.254973 APT charges: 1 1 C -0.163523 2 C -0.067027 3 C -0.067027 4 C -0.163523 5 H 0.145560 6 H 0.145560 7 C -0.136843 8 H 0.142391 9 C -0.136843 10 H 0.142392 11 H 0.122523 12 H 0.122523 13 C -0.164543 14 H 0.097259 15 H 0.098669 16 C -0.164543 17 H 0.097259 18 H 0.098669 19 O -0.249331 20 C 0.305172 21 O -0.254973 22 C 0.305172 23 O -0.254973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017963 2 C 0.055495 3 C 0.055495 4 C -0.017963 7 C 0.005549 9 C 0.005549 13 C 0.031385 16 C 0.031385 19 O -0.249331 20 C 0.305172 21 O -0.254973 22 C 0.305172 23 O -0.254973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9770 Y= 0.0000 Z= -1.6903 Tot= 5.2562 N-N= 4.754015440850D+02 E-N=-8.524139211899D+02 KE=-4.740273191928D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.165 0.000 94.382 9.025 0.000 39.462 This type of calculation cannot be archived. WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 5 minutes 24.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 11:17:40 2016.