Entering Link 1 = C:\G09W\l1.exe PID= 4380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Endo\MJWTS_endo_guess_optf req.chk ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 scrf=check guess=tcheck geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2,116=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=10,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,70=5,71=2,116=1,135=20/1,2,3; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46697 1.13963 -0.24326 C -0.27733 0.70422 -1.0262 C -0.27735 -0.70426 -1.02617 C -1.46702 -1.1396 -0.24326 H 0.14219 1.3489 -1.80267 H 0.14219 -1.34897 -1.8026 O -2.15494 0.00003 0.21846 O -1.94942 2.21959 0.05791 O -1.94953 -2.21955 0.0579 C 1.3035 1.35726 0.29684 C 0.84617 0.69869 1.43602 C 0.84612 -0.69856 1.43609 C 1.30342 -1.35727 0.29697 H 1.15345 2.44427 0.19153 H 0.34912 1.25451 2.24559 H 0.34903 -1.25427 2.24571 H 1.15328 -2.44428 0.19176 C 2.40175 0.7614 -0.51587 H 3.37633 1.12949 -0.08827 H 2.35258 1.14421 -1.56986 C 2.40172 -0.76156 -0.51577 H 3.37627 -1.12963 -0.08809 H 2.35257 -1.14451 -1.56971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466971 1.139627 -0.243261 2 6 0 -0.277331 0.704223 -1.026199 3 6 0 -0.277351 -0.704263 -1.026174 4 6 0 -1.467024 -1.139604 -0.243255 5 1 0 0.142189 1.348896 -1.802666 6 1 0 0.142185 -1.348970 -1.802601 7 8 0 -2.154936 0.000029 0.218465 8 8 0 -1.949415 2.219594 0.057909 9 8 0 -1.949532 -2.219547 0.057903 10 6 0 1.303503 1.357256 0.296840 11 6 0 0.846173 0.698691 1.436024 12 6 0 0.846124 -0.698560 1.436092 13 6 0 1.303416 -1.357267 0.296973 14 1 0 1.153450 2.444272 0.191529 15 1 0 0.349120 1.254512 2.245586 16 1 0 0.349032 -1.254269 2.245706 17 1 0 1.153280 -2.444280 0.191764 18 6 0 2.401749 0.761403 -0.515871 19 1 0 3.376333 1.129489 -0.088274 20 1 0 2.352580 1.144213 -1.569857 21 6 0 2.401720 -0.761562 -0.515770 22 1 0 3.376273 -1.129631 -0.088089 23 1 0 2.352571 -1.144506 -1.569709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489232 0.000000 3 C 2.329824 1.408487 0.000000 4 C 2.279231 2.329823 1.489231 0.000000 5 H 2.250541 1.092932 2.234820 3.348726 0.000000 6 H 3.348737 2.234815 1.092930 2.250544 2.697867 7 O 1.408961 2.360187 2.360187 1.408962 3.343830 8 O 1.220568 2.503499 3.538359 3.406995 2.931666 9 O 3.406995 3.538357 2.503497 1.220568 4.535505 10 C 2.831006 2.162387 2.915361 3.768532 2.399301 11 C 2.892241 2.706443 3.048444 3.398557 3.377495 12 C 3.398465 3.048414 2.706471 2.892298 3.895787 13 C 3.768471 2.915353 2.162396 2.831000 3.616663 14 H 2.959349 2.560813 3.666506 4.460952 2.489841 15 H 3.083138 3.376364 3.864412 3.901859 4.054636 16 H 3.901738 3.864374 3.376398 3.083202 4.817528 17 H 4.460868 3.666490 2.560807 2.959292 4.403208 18 C 3.896712 2.727852 3.096153 4.319208 2.665821 19 H 4.845794 3.796026 4.194248 5.350787 3.667011 20 H 4.043370 2.721320 3.260213 4.643820 2.232022 21 C 4.319207 3.096187 2.727859 3.896712 3.348972 22 H 5.350759 4.194269 3.796039 4.845793 4.420653 23 H 4.643881 3.260304 2.721347 4.043367 3.340226 6 7 8 9 10 6 H 0.000000 7 O 3.343841 0.000000 8 O 4.535521 2.234835 0.000000 9 O 2.931665 2.234835 4.439141 0.000000 10 C 3.616624 3.716048 3.373751 4.840749 0.000000 11 C 3.895794 3.313192 3.468092 4.269813 1.393054 12 C 3.377528 3.313157 4.269667 3.468213 2.394466 13 C 2.399320 3.715995 4.840661 3.373774 2.714522 14 H 4.403169 4.113450 3.113857 5.603353 1.102366 15 H 4.817547 3.457346 3.316712 4.705193 2.172329 16 H 4.054694 3.457287 4.705002 3.316872 3.395461 17 H 2.489880 4.113350 5.603245 3.113818 3.805953 18 C 3.348878 4.677855 4.624736 5.305557 1.490532 19 H 4.420565 5.653734 5.438134 6.293032 2.120570 20 H 3.340056 4.982464 4.723688 5.698478 2.151861 21 C 2.665798 4.677846 5.305543 4.624740 2.521072 22 H 3.667013 5.653706 6.292979 5.438146 3.260238 23 H 2.232006 4.982484 5.698544 4.723656 3.292926 11 12 13 14 15 11 C 0.000000 12 C 1.397251 0.000000 13 C 2.394466 1.393055 0.000000 14 H 2.165697 3.394227 3.805957 0.000000 15 H 1.100631 2.171815 3.395461 2.506317 0.000000 16 H 2.171817 1.100631 2.172330 4.306500 2.508781 17 H 3.394225 2.165695 1.102364 4.888552 4.306497 18 C 2.496727 2.891647 2.521074 2.211496 3.475930 19 H 2.985093 3.473818 3.260269 2.597721 3.824467 20 H 3.391618 3.834182 3.292901 2.496106 4.310872 21 C 2.891637 2.496721 1.490533 3.512239 3.987833 22 H 3.473771 2.985064 2.120573 4.218046 4.504868 23 H 3.834194 3.391621 2.151859 4.173629 4.932097 16 17 18 19 20 16 H 0.000000 17 H 2.506316 0.000000 18 C 3.987843 3.512239 0.000000 19 H 4.504922 4.218082 1.126117 0.000000 20 H 4.932083 4.173596 1.122429 1.800938 0.000000 21 C 3.475923 2.211503 1.522965 2.169954 2.178415 22 H 3.824438 2.597753 2.169954 2.259120 2.900681 23 H 4.310871 2.496097 2.178413 2.900654 2.288719 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122430 1.800940 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577963 0.8580885 0.6509488 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6212075676 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\Endo\MJWTS_endo_guess_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048013165E-01 A.U. after 2 cycles Convg = 0.2736D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678885 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826732 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 O 6.258664 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265265 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150351 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861274 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909897 Mulliken atomic charges: 1 1 C 0.321115 2 C -0.206890 3 C -0.206893 4 C 0.321116 5 H 0.173268 6 H 0.173267 7 O -0.258664 8 O -0.265265 9 O -0.265265 10 C -0.083422 11 C -0.150351 12 C -0.150355 13 C -0.083423 14 H 0.138725 15 H 0.152714 16 H 0.152714 17 H 0.138726 18 C -0.140040 19 H 0.099377 20 H 0.090103 21 C -0.140039 22 H 0.099378 23 H 0.090103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321115 2 C -0.033622 3 C -0.033626 4 C 0.321116 7 O -0.258664 8 O -0.265265 9 O -0.265265 10 C 0.055303 11 C 0.002364 12 C 0.002359 13 C 0.055303 18 C 0.049440 21 C 0.049441 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114987 2 C -0.150674 3 C -0.150696 4 C 1.115005 5 H 0.116792 6 H 0.116794 7 O -0.809750 8 O -0.711015 9 O -0.711025 10 C -0.066531 11 C -0.188987 12 C -0.188990 13 C -0.066525 14 H 0.098173 15 H 0.147451 16 H 0.147451 17 H 0.098173 18 C -0.041900 19 H 0.050498 20 H 0.036084 21 C -0.041898 22 H 0.050498 23 H 0.036084 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114987 2 C -0.033882 3 C -0.033902 4 C 1.115005 5 H 0.000000 6 H 0.000000 7 O -0.809750 8 O -0.711015 9 O -0.711025 10 C 0.031642 11 C -0.041536 12 C -0.041539 13 C 0.031648 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.044682 19 H 0.000000 20 H 0.000000 21 C 0.044684 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8570 Y= -0.0001 Z= -1.9279 Tot= 6.1662 N-N= 4.686212075676D+02 E-N=-8.394458869193D+02 KE=-4.711703205353D+01 Exact polarizability: 98.589 0.002 121.594 0.850 0.000 82.629 Approx polarizability: 66.325 0.002 116.029 0.816 0.000 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001047 -0.000000466 -0.000000822 2 6 0.000001647 0.000005542 0.000001012 3 6 0.000001248 -0.000002632 0.000002671 4 6 0.000002081 0.000000143 0.000000322 5 1 0.000000620 -0.000000905 0.000002338 6 1 0.000000504 -0.000000379 0.000001440 7 8 0.000001303 -0.000000243 0.000001010 8 8 -0.000000753 0.000000305 -0.000000947 9 8 -0.000000632 -0.000000326 -0.000000608 10 6 0.000001938 -0.000001980 -0.000000361 11 6 -0.000004495 -0.000010174 -0.000001440 12 6 -0.000004008 0.000008954 -0.000002634 13 6 0.000002233 0.000003966 0.000001116 14 1 -0.000000920 -0.000000828 0.000000884 15 1 0.000000535 -0.000000102 0.000000105 16 1 0.000000326 0.000000317 0.000000059 17 1 -0.000000249 -0.000000133 0.000000449 18 6 0.000000225 0.000000659 -0.000001302 19 1 0.000000415 0.000000097 -0.000000438 20 1 -0.000001145 -0.000000015 0.000000174 21 6 -0.000001551 -0.000001449 -0.000002907 22 1 0.000000198 -0.000000313 -0.000000268 23 1 -0.000000568 -0.000000039 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010174 RMS 0.000002253 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 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383767 1.139633 -0.254942 2 6 0 -0.183234 0.710625 -1.025358 3 6 0 -0.183254 -0.710668 -1.025332 4 6 0 -1.383820 -1.139614 -0.254937 5 1 0 0.209264 1.342672 -1.827767 6 1 0 0.209262 -1.342750 -1.827702 7 8 0 -2.072114 0.000028 0.205647 8 8 0 -1.867687 2.219346 0.046353 9 8 0 -1.867804 -2.219302 0.046346 10 6 0 1.372921 1.353306 0.272136 11 6 0 0.927077 0.693930 1.427703 12 6 0 0.927029 -0.693801 1.427771 13 6 0 1.372834 -1.353320 0.272269 14 1 0 1.232235 2.443009 0.178668 15 1 0 0.442524 1.257219 2.239656 16 1 0 0.442437 -1.256980 2.239777 17 1 0 1.232066 -2.443019 0.178903 18 6 0 2.484337 0.761465 -0.527302 19 1 0 3.455957 1.130787 -0.095352 20 1 0 2.438808 1.143570 -1.581935 21 6 0 2.484308 -0.761628 -0.527202 22 1 0 3.455897 -1.130931 -0.095168 23 1 0 2.438799 -1.143866 -1.581787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489586 0.000000 3 C 2.336310 1.421292 0.000000 4 C 2.279247 2.336309 1.489585 0.000000 5 H 2.247832 1.094258 2.239236 3.342672 0.000000 6 H 3.342684 2.239231 1.094255 2.247836 2.685422 7 O 1.408782 2.363935 2.363935 1.408783 3.337986 8 O 1.220958 2.502436 3.545533 3.406980 2.931657 9 O 3.406980 3.545532 2.502435 1.220958 4.529257 10 C 2.814746 2.125593 2.892247 3.753941 2.400793 11 C 2.893086 2.692690 3.036958 3.396087 3.396206 12 C 3.395995 3.036928 2.692718 2.893143 3.906525 13 C 3.753881 2.892240 2.125602 2.814740 3.610045 14 H 2.954703 2.540548 3.660451 4.457235 2.506590 15 H 3.093895 3.369073 3.863202 3.911948 4.075003 16 H 3.911828 3.863164 3.369108 3.093960 4.832958 17 H 4.457152 3.660435 2.540543 2.954648 4.405032 18 C 3.896077 2.714144 3.087273 4.318672 2.684207 19 H 4.842362 3.779571 4.183262 5.348236 3.686079 20 H 4.046356 2.715202 3.259327 4.646110 2.251875 21 C 4.318671 3.087307 2.714152 3.896077 3.360859 22 H 5.348208 4.183283 3.779584 4.842362 4.434100 23 H 4.646170 3.259418 2.715229 4.046352 3.348762 6 7 8 9 10 6 H 0.000000 7 O 3.337999 0.000000 8 O 4.529275 2.234399 0.000000 9 O 2.931656 2.234400 4.438648 0.000000 10 C 3.610006 3.701898 3.361926 4.828748 0.000000 11 C 3.906531 3.312109 3.470696 4.266899 1.403171 12 C 3.396237 3.312075 4.266753 3.470818 2.392689 13 C 2.400811 3.701845 4.828661 3.361949 2.706626 14 H 4.404993 4.109453 3.110796 5.600437 1.102715 15 H 4.832976 3.470033 3.327664 4.715339 2.178533 16 H 4.075060 3.469974 4.715149 3.327824 3.398677 17 H 2.506628 4.109355 5.600330 3.110758 3.800081 18 C 3.360763 4.677419 4.625431 5.306145 1.491517 19 H 4.434011 5.650556 5.435645 6.291709 2.126876 20 H 3.348591 4.985133 4.728056 5.701501 2.148880 21 C 2.684183 4.677410 5.306132 4.625435 2.519338 22 H 3.686080 5.650527 6.291656 5.435658 3.262688 23 H 2.251858 4.985153 5.701566 4.728024 3.287704 11 12 13 14 15 11 C 0.000000 12 C 1.387731 0.000000 13 C 2.392689 1.403172 0.000000 14 H 2.170827 3.390131 3.800084 0.000000 15 H 1.100615 2.168037 3.398677 2.505477 0.000000 16 H 2.168038 1.100615 2.178534 4.308349 2.514200 17 H 3.390128 2.170825 1.102713 4.886028 4.308346 18 C 2.500333 2.892287 2.519339 2.212180 3.474310 19 H 2.984255 3.470519 3.262719 2.596527 3.814319 20 H 3.397857 3.836631 3.287679 2.498816 4.313076 21 C 2.892277 2.500327 1.491518 3.512211 3.987496 22 H 3.470473 2.984225 2.126880 4.218139 4.498342 23 H 3.836643 3.397859 2.148878 4.173807 4.934952 16 17 18 19 20 16 H 0.000000 17 H 2.505475 0.000000 18 C 3.987506 3.512212 0.000000 19 H 4.498396 4.218175 1.125622 0.000000 20 H 4.934939 4.173775 1.122643 1.801301 0.000000 21 C 3.474303 2.212187 1.523093 2.170675 2.178143 22 H 3.814289 2.596558 2.170676 2.261718 2.901431 23 H 4.313074 2.498806 2.178141 2.901404 2.287436 21 22 23 21 C 0.000000 22 H 1.125622 0.000000 23 H 1.122643 1.801303 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598817 0.8602087 0.6520467 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8207676452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523843116125E-01 A.U. after 14 cycles Convg = 0.3878D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.49D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.94D-06 Max=1.09D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.85D-06 Max=1.82D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.66D-07 Max=2.83D-06 LinEq1: Iter= 9 NonCon= 14 RMS=6.86D-08 Max=8.34D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.75D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=6.89D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497238 0.000068216 -0.000091974 2 6 0.007535112 0.004721935 0.006888843 3 6 0.007534381 -0.004718846 0.006891027 4 6 0.000498196 -0.000068479 -0.000090953 5 1 -0.000908897 -0.000588740 -0.000369166 6 1 -0.000908912 0.000587418 -0.000370089 7 8 0.000616287 -0.000000233 -0.001080569 8 8 -0.000159806 -0.000266796 -0.000148156 9 8 -0.000159620 0.000266842 -0.000147849 10 6 -0.007510285 -0.002184167 -0.008286530 11 6 -0.000798094 -0.002695119 0.002107612 12 6 -0.000797451 0.002694115 0.002106087 13 6 -0.007509535 0.002185721 -0.008285299 14 1 -0.000082516 -0.000096628 -0.000011963 15 1 0.000639967 0.000102961 0.000219996 16 1 0.000639771 -0.000102776 0.000219961 17 1 -0.000081809 0.000095657 -0.000012384 18 6 0.000408720 0.000068825 0.000064369 19 1 -0.000120645 0.000052677 0.000182929 20 1 0.000190637 -0.000035810 -0.000015878 21 6 0.000406924 -0.000069645 0.000062792 22 1 -0.000120870 -0.000052867 0.000183098 23 1 0.000191207 0.000035739 -0.000015904 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286530 RMS 0.002807347 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382862 1.139626 -0.255202 2 6 0 -0.171069 0.717666 -1.013497 3 6 0 -0.171090 -0.717706 -1.013470 4 6 0 -1.382914 -1.139606 -0.255194 5 1 0 0.193972 1.335610 -1.840596 6 1 0 0.193966 -1.335692 -1.840530 7 8 0 -2.071358 0.000027 0.204332 8 8 0 -1.867935 2.219095 0.046212 9 8 0 -1.868052 -2.219051 0.046205 10 6 0 1.360472 1.349575 0.258629 11 6 0 0.925847 0.689363 1.430956 12 6 0 0.925798 -0.689235 1.431022 13 6 0 1.360387 -1.349590 0.258761 14 1 0 1.230699 2.442054 0.178335 15 1 0 0.454540 1.260098 2.245177 16 1 0 0.454449 -1.259859 2.245297 17 1 0 1.230539 -2.442067 0.178568 18 6 0 2.485030 0.761540 -0.527209 19 1 0 3.453895 1.132020 -0.091611 20 1 0 2.442617 1.142813 -1.582498 21 6 0 2.484999 -0.761703 -0.527111 22 1 0 3.453831 -1.132166 -0.091426 23 1 0 2.442612 -1.143110 -1.582352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490472 0.000000 3 C 2.343724 1.435372 0.000000 4 C 2.279232 2.343726 1.490470 0.000000 5 H 2.244614 1.095081 2.243549 3.335681 0.000000 6 H 3.335694 2.243549 1.095081 2.244614 2.671302 7 O 1.408503 2.368377 2.368375 1.408504 3.331250 8 O 1.221229 2.501326 3.553451 3.406900 2.931220 9 O 3.406900 3.553453 2.501325 1.221229 4.521899 10 C 2.798926 2.088835 2.870117 3.739814 2.401597 11 C 2.894132 2.679436 3.026273 3.393907 3.414137 12 C 3.393818 3.026246 2.679462 2.894186 3.916511 13 C 3.739755 2.870113 2.088845 2.798919 3.602517 14 H 2.952114 2.521692 3.656432 4.455021 2.524898 15 H 3.105230 3.362228 3.862887 3.922585 4.094770 16 H 3.922465 3.862851 3.362259 3.105289 4.847559 17 H 4.454946 3.656424 2.521693 2.952065 4.407078 18 C 3.895835 2.700604 3.078895 4.318489 2.702497 19 H 4.839529 3.763233 4.172748 5.346192 3.705064 20 H 4.049199 2.708480 3.258341 4.648211 2.271605 21 C 4.318488 3.078929 2.700609 3.895832 3.372354 22 H 5.346164 4.172768 3.763243 4.839523 4.447044 23 H 4.648276 3.258437 2.708512 4.049199 3.356654 6 7 8 9 10 6 H 0.000000 7 O 3.331261 0.000000 8 O 4.521918 2.233975 0.000000 9 O 2.931213 2.233975 4.438146 0.000000 10 C 3.602481 3.688046 3.350194 4.817010 0.000000 11 C 3.916519 3.311046 3.473157 4.264067 1.413906 12 C 3.414167 3.311012 4.263923 3.473277 2.391693 13 C 2.401615 3.687994 4.816924 3.350218 2.699165 14 H 4.407040 4.107037 3.109454 5.598715 1.103085 15 H 4.847580 3.483243 3.339014 4.725927 2.185198 16 H 4.094824 3.483182 4.725735 3.339171 3.402481 17 H 2.524937 4.106946 5.598615 3.109424 3.794712 18 C 3.372265 4.677149 4.626185 5.306793 1.492634 19 H 4.446961 5.647779 5.433471 6.290611 2.133639 20 H 3.356487 4.987453 4.732012 5.704092 2.145585 21 C 2.702475 4.677139 5.306779 4.626187 2.517826 22 H 3.705066 5.647747 6.290556 5.433479 3.265537 23 H 2.271598 4.987477 5.704162 4.731984 3.282335 11 12 13 14 15 11 C 0.000000 12 C 1.378598 0.000000 13 C 2.391693 1.413906 0.000000 14 H 2.175757 3.386320 3.794714 0.000000 15 H 1.100375 2.164448 3.402481 2.504252 0.000000 16 H 2.164447 1.100375 2.185200 4.310343 2.519957 17 H 3.386320 2.175759 1.103085 4.884121 4.310345 18 C 2.504131 2.893203 2.517825 2.212524 3.472402 19 H 2.984156 3.467947 3.265567 2.594544 3.804355 20 H 3.403985 3.839068 3.282306 2.501460 4.314777 21 C 2.893195 2.504125 1.492635 3.512119 3.986982 22 H 3.467899 2.984122 2.133638 4.217836 4.492037 23 H 3.839083 3.403990 2.145587 4.173986 4.937390 16 17 18 19 20 16 H 0.000000 17 H 2.504256 0.000000 18 C 3.986992 3.512117 0.000000 19 H 4.492093 4.217868 1.125033 0.000000 20 H 4.937373 4.173949 1.122855 1.801539 0.000000 21 C 3.472396 2.212527 1.523244 2.171315 2.177802 22 H 3.804322 2.594564 2.171315 2.264187 2.901962 23 H 4.314779 2.501449 2.177802 2.901934 2.285924 21 22 23 21 C 0.000000 22 H 1.125033 0.000000 23 H 1.122854 1.801539 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617294 0.8621947 0.6530564 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0002008517 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.550990864260E-01 A.U. after 14 cycles Convg = 0.3091D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.86D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.60D-05 Max=5.72D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.21D-06 Max=6.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.20D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.11D-08 Max=4.12D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.04D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=7.08D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109929 0.000093351 -0.000126734 2 6 0.015152927 0.008512587 0.014273797 3 6 0.015152340 -0.008511638 0.014275163 4 6 0.001110315 -0.000093129 -0.000126092 5 1 -0.001645409 -0.000964148 -0.000958508 6 1 -0.001645281 0.000964061 -0.000958430 7 8 0.001242967 0.000000032 -0.002276930 8 8 -0.000388635 -0.000516903 -0.000293696 9 8 -0.000388086 0.000517112 -0.000293366 10 6 -0.015494338 -0.004700835 -0.016340757 11 6 -0.001433807 -0.004611908 0.003674744 12 6 -0.001433541 0.004611866 0.003673937 13 6 -0.015493239 0.004699933 -0.016341402 14 1 -0.000162673 -0.000181396 -0.000039384 15 1 0.001303437 0.000266909 0.000509699 16 1 0.001303388 -0.000267014 0.000509709 17 1 -0.000162502 0.000181377 -0.000039394 18 6 0.000770563 0.000095854 0.000086068 19 1 -0.000250573 0.000133729 0.000405458 20 1 0.000416294 -0.000084259 -0.000052429 21 6 0.000770276 -0.000096087 0.000085581 22 1 -0.000250646 -0.000133728 0.000405429 23 1 0.000416293 0.000084234 -0.000052460 ------------------------------------------------------------------- Cartesian Forces: Max 0.016341402 RMS 0.005607028 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381894 1.139649 -0.255256 2 6 0 -0.158694 0.724409 -1.001564 3 6 0 -0.158716 -0.724449 -1.001536 4 6 0 -1.381946 -1.139629 -0.255248 5 1 0 0.179258 1.327899 -1.851909 6 1 0 0.179254 -1.327983 -1.851842 7 8 0 -2.070602 0.000028 0.202894 8 8 0 -1.868194 2.218793 0.046025 9 8 0 -1.868310 -2.218748 0.046019 10 6 0 1.347706 1.345679 0.245206 11 6 0 0.924698 0.685537 1.433867 12 6 0 0.924650 -0.685410 1.433932 13 6 0 1.347622 -1.345694 0.245337 14 1 0 1.229104 2.440764 0.177816 15 1 0 0.467199 1.263134 2.250680 16 1 0 0.467109 -1.262896 2.250800 17 1 0 1.228944 -2.440777 0.178048 18 6 0 2.485610 0.761603 -0.527137 19 1 0 3.451415 1.133415 -0.087471 20 1 0 2.446750 1.142004 -1.583065 21 6 0 2.485579 -0.761766 -0.527039 22 1 0 3.451351 -1.133561 -0.087286 23 1 0 2.446745 -1.142301 -1.582919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491851 0.000000 3 C 2.351161 1.448858 0.000000 4 C 2.279278 2.351164 1.491849 0.000000 5 H 2.240967 1.096128 2.247107 3.327970 0.000000 6 H 3.327984 2.247108 1.096128 2.240967 2.655882 7 O 1.408175 2.372939 2.372936 1.408176 3.323752 8 O 1.221396 2.500603 3.561232 3.406787 2.930513 9 O 3.406787 3.561235 2.500603 1.221396 4.513687 10 C 2.782737 2.051744 2.847648 3.725347 2.400724 11 C 2.894774 2.665816 3.015465 3.391894 3.429961 12 C 3.391805 3.015438 2.665841 2.894828 3.925019 13 C 3.725289 2.847644 2.051753 2.782730 3.593273 14 H 2.949196 2.502557 3.651778 4.452453 2.541736 15 H 3.116746 3.355452 3.862533 3.933482 4.113191 16 H 3.933364 3.862497 3.355484 3.116805 4.860792 17 H 4.452379 3.651771 2.502559 2.949149 4.407435 18 C 3.895437 2.686785 3.070157 4.318171 2.719370 19 H 4.836225 3.746431 4.161757 5.343806 3.722644 20 H 4.052357 2.702012 3.257341 4.650576 2.290928 21 C 4.318170 3.070191 2.686789 3.895433 3.382469 22 H 5.343777 4.161777 3.746440 4.836218 4.458618 23 H 4.650641 3.257437 2.702043 4.052357 3.363888 6 7 8 9 10 6 H 0.000000 7 O 3.323763 0.000000 8 O 4.513708 2.233494 0.000000 9 O 2.930505 2.233494 4.437541 0.000000 10 C 3.593237 3.673880 3.338265 4.804953 0.000000 11 C 3.925026 3.310142 3.475230 4.261677 1.423951 12 C 3.429989 3.310108 4.261532 3.475349 2.391102 13 C 2.400741 3.673829 4.804869 3.338288 2.691373 14 H 4.407396 4.104373 3.108037 5.596641 1.103549 15 H 4.860811 3.497042 3.350798 4.736944 2.191810 16 H 4.113242 3.496980 4.736753 3.350954 3.406248 17 H 2.541774 4.104284 5.596542 3.108008 3.788913 18 C 3.382379 4.676752 4.626827 5.307318 1.494150 19 H 4.458534 5.644604 5.430848 6.289220 2.140403 20 H 3.363720 4.990012 4.736259 5.706865 2.142885 21 C 2.719346 4.676742 5.307304 4.626829 2.516434 22 H 3.722644 5.644572 6.289166 5.430856 3.268410 23 H 2.290920 4.990037 5.706936 4.736231 3.277189 11 12 13 14 15 11 C 0.000000 12 C 1.370947 0.000000 13 C 2.391102 1.423951 0.000000 14 H 2.179712 3.382822 3.788914 0.000000 15 H 1.100049 2.161750 3.406248 2.502813 0.000000 16 H 2.161749 1.100049 2.191812 4.312192 2.526031 17 H 3.382822 2.179714 1.103548 4.881541 4.312194 18 C 2.507542 2.894173 2.516433 2.212543 3.470127 19 H 2.983180 3.465160 3.268438 2.591951 3.793326 20 H 3.409821 3.841679 3.277160 2.504025 4.316352 21 C 2.894164 2.507536 1.494150 3.511659 3.986201 22 H 3.465112 2.983146 2.140401 4.217163 4.485019 23 H 3.841695 3.409826 2.142887 4.173870 4.939757 16 17 18 19 20 16 H 0.000000 17 H 2.502817 0.000000 18 C 3.986211 3.511657 0.000000 19 H 4.485075 4.217194 1.124424 0.000000 20 H 4.939741 4.173834 1.123031 1.801729 0.000000 21 C 3.470121 2.212545 1.523369 2.172043 2.177393 22 H 3.793293 2.591970 2.172043 2.266976 2.902546 23 H 4.316353 2.504014 2.177392 2.902518 2.284304 21 22 23 21 C 0.000000 22 H 1.124424 0.000000 23 H 1.123031 1.801730 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636781 0.8642541 0.6540873 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1973323694 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.594730033671E-01 A.U. after 13 cycles Convg = 0.7050D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.53D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.40D-03 Max=1.80D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.11D-04 Max=4.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.69D-05 Max=6.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.35D-06 Max=8.53D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.89D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 6 RMS=4.28D-08 Max=4.59D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.90D-09 Max=7.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001773895 0.000108013 0.000137095 2 6 0.021654980 0.011253938 0.020499040 3 6 0.021654163 -0.011253014 0.020500761 4 6 0.001774098 -0.000107706 0.000137541 5 1 -0.002138638 -0.001316258 -0.001265987 6 1 -0.002138396 0.001316138 -0.001265950 7 8 0.001756868 0.000000086 -0.003504825 8 8 -0.000606245 -0.000793938 -0.000505581 9 8 -0.000605589 0.000794219 -0.000505260 10 6 -0.022453195 -0.006992404 -0.022922214 11 6 -0.001861719 -0.005475377 0.004524753 12 6 -0.001861435 0.005475440 0.004523845 13 6 -0.022451687 0.006991211 -0.022923159 14 1 -0.000246978 -0.000267918 -0.000094984 15 1 0.001911631 0.000421907 0.000742977 16 1 0.001911608 -0.000422033 0.000742988 17 1 -0.000246839 0.000267872 -0.000094987 18 6 0.000861610 0.000104711 0.000078595 19 1 -0.000410784 0.000215073 0.000638052 20 1 0.000636049 -0.000123222 -0.000079461 21 6 0.000861430 -0.000104896 0.000078240 22 1 -0.000410835 -0.000215025 0.000638004 23 1 0.000636009 0.000123185 -0.000079487 ------------------------------------------------------------------- Cartesian Forces: Max 0.022923159 RMS 0.007939129 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77642 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380783 1.139691 -0.255071 2 6 0 -0.146121 0.730691 -0.989495 3 6 0 -0.146143 -0.730730 -0.989465 4 6 0 -1.380834 -1.139671 -0.255063 5 1 0 0.165605 1.319701 -1.861350 6 1 0 0.165602 -1.319786 -1.861283 7 8 0 -2.069840 0.000028 0.201298 8 8 0 -1.868470 2.218435 0.045780 9 8 0 -1.868586 -2.218391 0.045774 10 6 0 1.334568 1.341545 0.231920 11 6 0 0.923663 0.682469 1.436322 12 6 0 0.923615 -0.682342 1.436387 13 6 0 1.334485 -1.341561 0.232051 14 1 0 1.227242 2.439084 0.176930 15 1 0 0.480488 1.266328 2.256072 16 1 0 0.480397 -1.266091 2.256192 17 1 0 1.227084 -2.439097 0.177163 18 6 0 2.486018 0.761651 -0.527102 19 1 0 3.448385 1.134988 -0.082788 20 1 0 2.451289 1.141182 -1.583633 21 6 0 2.485987 -0.761814 -0.527004 22 1 0 3.448321 -1.135134 -0.082603 23 1 0 2.451284 -1.141480 -1.583487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493669 0.000000 3 C 2.358420 1.461421 0.000000 4 C 2.279362 2.358423 1.493668 0.000000 5 H 2.236929 1.097378 2.249809 3.319661 0.000000 6 H 3.319676 2.249809 1.097377 2.236929 2.639487 7 O 1.407801 2.377509 2.377506 1.407802 3.315610 8 O 1.221491 2.500333 3.568714 3.406637 2.929562 9 O 3.406636 3.568718 2.500333 1.221491 4.504792 10 C 2.766050 2.014308 2.824644 3.710390 2.397651 11 C 2.894880 2.651669 3.004340 3.389939 3.443161 12 C 3.389850 3.004313 2.651694 2.894933 3.931644 13 C 3.710334 2.824641 2.014318 2.766044 3.582028 14 H 2.945648 2.482998 3.646147 4.449288 2.556302 15 H 3.128291 3.348619 3.861920 3.944509 4.129790 16 H 3.944391 3.861884 3.348650 3.128349 4.872327 17 H 4.449215 3.646140 2.483001 2.945601 4.405773 18 C 3.894748 2.672625 3.060924 4.317589 2.734219 19 H 4.832242 3.729081 4.150133 5.340891 3.738188 20 H 4.055842 2.695931 3.256339 4.653231 2.309404 21 C 4.317589 3.060958 2.672629 3.894745 3.390775 22 H 5.340863 4.150153 3.729090 4.832236 4.468376 23 H 4.653296 3.256434 2.695961 4.055841 3.370304 6 7 8 9 10 6 H 0.000000 7 O 3.315622 0.000000 8 O 4.504814 2.232951 0.000000 9 O 2.929553 2.232951 4.436826 0.000000 10 C 3.581991 3.659317 3.326115 4.792493 0.000000 11 C 3.931651 3.309391 3.476896 4.259726 1.433111 12 C 3.443188 3.309357 4.259582 3.477015 2.390762 13 C 2.397667 3.659266 4.792410 3.326138 2.683106 14 H 4.405734 4.101260 3.106336 5.594052 1.104144 15 H 4.872346 3.511379 3.362961 4.748350 2.198250 16 H 4.129840 3.511318 4.748160 3.363115 3.409846 17 H 2.556338 4.101172 5.593955 3.106307 3.782566 18 C 3.390685 4.676161 4.627309 5.307675 1.496071 19 H 4.468291 5.640891 5.427646 6.287437 2.147075 20 H 3.370136 4.992877 4.740863 5.709905 2.140898 21 C 2.734194 4.676150 5.307661 4.627310 2.515124 22 H 3.738187 5.640859 6.287382 5.427654 3.271210 23 H 2.309395 4.992901 5.709976 4.740834 3.272334 11 12 13 14 15 11 C 0.000000 12 C 1.364811 0.000000 13 C 2.390762 1.433111 0.000000 14 H 2.182641 3.379604 3.782567 0.000000 15 H 1.099675 2.159991 3.409847 2.501166 0.000000 16 H 2.159991 1.099675 2.198251 4.313865 2.532419 17 H 3.379604 2.182642 1.104144 4.878181 4.313867 18 C 2.510430 2.895084 2.515123 2.212230 3.467407 19 H 2.981056 3.461943 3.271238 2.588744 3.780996 20 H 3.415288 3.844418 3.272304 2.506476 4.317761 21 C 2.895075 2.510424 1.496071 3.510799 3.985085 22 H 3.461895 2.981022 2.147073 4.216110 4.477103 23 H 3.844433 3.415292 2.140900 4.173462 4.942044 16 17 18 19 20 16 H 0.000000 17 H 2.501169 0.000000 18 C 3.985095 3.510797 0.000000 19 H 4.477160 4.216141 1.123809 0.000000 20 H 4.942028 4.173426 1.123169 1.801881 0.000000 21 C 3.467401 2.212231 1.523465 2.172878 2.176939 22 H 3.780963 2.588763 2.172878 2.270122 2.903236 23 H 4.317761 2.506465 2.176939 2.903208 2.282662 21 22 23 21 C 0.000000 22 H 1.123809 0.000000 23 H 1.123169 1.801882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658093 0.8664318 0.6551614 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4206727978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.651552702876E-01 A.U. after 13 cycles Convg = 0.6478D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.72D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.26D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.38D-05 Max=4.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.06D-07 Max=7.17D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.02D-07 Max=6.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.92D-09 Max=1.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002534224 0.000125390 0.000669948 2 6 0.026749309 0.012735752 0.025410231 3 6 0.026748345 -0.012734845 0.025412189 4 6 0.002534291 -0.000125023 0.000670277 5 1 -0.002357771 -0.001611070 -0.001290567 6 1 -0.002357479 0.001610931 -0.001290539 7 8 0.002157938 0.000000116 -0.004730079 8 8 -0.000796074 -0.001094827 -0.000785287 9 8 -0.000795334 0.001095178 -0.000784993 10 6 -0.028122636 -0.009007260 -0.027733238 11 6 -0.002041033 -0.005395501 0.004590405 12 6 -0.002040766 0.005395568 0.004589456 13 6 -0.028120775 0.009005904 -0.027734398 14 1 -0.000359579 -0.000374626 -0.000193246 15 1 0.002424708 0.000550033 0.000892714 16 1 0.002424689 -0.000550188 0.000892737 17 1 -0.000359440 0.000374573 -0.000193256 18 6 0.000642881 0.000093214 0.000020648 19 1 -0.000600221 0.000292722 0.000879600 20 1 0.000846145 -0.000146191 -0.000096240 21 6 0.000642762 -0.000093362 0.000020353 22 1 -0.000600268 -0.000292625 0.000879539 23 1 0.000846086 0.000146140 -0.000096253 ------------------------------------------------------------------- Cartesian Forces: Max 0.028122636 RMS 0.009722556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379479 1.139741 -0.254630 2 6 0 -0.133403 0.736472 -0.977280 3 6 0 -0.133425 -0.736510 -0.977249 4 6 0 -1.379531 -1.139721 -0.254621 5 1 0 0.153337 1.311186 -1.868783 6 1 0 0.153335 -1.311271 -1.868715 7 8 0 -2.069070 0.000028 0.199532 8 8 0 -1.868762 2.218025 0.045468 9 8 0 -1.868877 -2.217980 0.045462 10 6 0 1.321093 1.337174 0.218801 11 6 0 0.922750 0.680069 1.438292 12 6 0 0.922702 -0.679941 1.438357 13 6 0 1.321011 -1.337191 0.218931 14 1 0 1.224982 2.437005 0.175567 15 1 0 0.494297 1.269643 2.261235 16 1 0 0.494206 -1.269407 2.261355 17 1 0 1.224825 -2.437019 0.175800 18 6 0 2.486210 0.761684 -0.527109 19 1 0 3.444740 1.136723 -0.077505 20 1 0 2.456244 1.140401 -1.584183 21 6 0 2.486179 -0.761847 -0.527011 22 1 0 3.444675 -1.136868 -0.077320 23 1 0 2.456239 -1.140699 -1.584037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495846 0.000000 3 C 2.365407 1.472982 0.000000 4 C 2.279462 2.365411 1.495844 0.000000 5 H 2.232579 1.098769 2.251694 3.310913 0.000000 6 H 3.310930 2.251694 1.098769 2.232579 2.622458 7 O 1.407389 2.382025 2.382021 1.407390 3.306986 8 O 1.221537 2.500497 3.575839 3.406443 2.928411 9 O 3.406443 3.575844 2.500497 1.221537 4.495408 10 C 2.748856 1.976616 2.801130 3.694930 2.392140 11 C 2.894399 2.636973 2.992832 3.387933 3.453556 12 C 3.387844 2.992805 2.636998 2.894452 3.936202 13 C 3.694875 2.801128 1.976626 2.748849 3.568741 14 H 2.941290 2.462942 3.639431 4.445394 2.568124 15 H 3.139663 3.341594 3.860889 3.955477 4.144276 16 H 3.955359 3.860854 3.341625 3.139720 4.881975 17 H 4.445322 3.639426 2.462945 2.941244 4.401982 18 C 3.893678 2.658131 3.051180 4.316659 2.746696 19 H 4.827470 3.711185 4.137850 5.337336 3.751326 20 H 4.059617 2.690309 3.255388 4.656164 2.326703 21 C 4.316659 3.051214 2.658135 3.893674 3.397053 22 H 5.337307 4.137870 3.711194 4.827464 4.476071 23 H 4.656229 3.255483 2.690338 4.059616 3.375823 6 7 8 9 10 6 H 0.000000 7 O 3.306998 0.000000 8 O 4.495431 2.232346 0.000000 9 O 2.928402 2.232347 4.436005 0.000000 10 C 3.568703 3.644385 3.313777 4.779652 0.000000 11 C 3.936208 3.308771 3.478190 4.258150 1.441397 12 C 3.453582 3.308738 4.258006 3.478309 2.390562 13 C 2.392155 3.644335 4.779571 3.313799 2.674365 14 H 4.401942 4.097587 3.104212 5.590866 1.104869 15 H 4.881993 3.526101 3.375366 4.760016 2.204470 16 H 4.144324 3.526040 4.759827 3.375520 3.413214 17 H 2.568158 4.097500 5.590769 3.104184 3.775666 18 C 3.396963 4.675329 4.627586 5.307826 1.498355 19 H 4.475986 5.636570 5.423803 6.285195 2.153567 20 H 3.375655 4.996054 4.745810 5.713242 2.139635 21 C 2.746670 4.675319 5.307813 4.627587 2.513871 22 H 3.751323 5.636538 6.285140 5.423810 3.273862 23 H 2.326693 4.996078 5.713313 4.745780 3.267818 11 12 13 14 15 11 C 0.000000 12 C 1.360010 0.000000 13 C 2.390562 1.441397 0.000000 14 H 2.184639 3.376591 3.775667 0.000000 15 H 1.099274 2.159059 3.413215 2.499329 0.000000 16 H 2.159059 1.099274 2.204471 4.315325 2.539049 17 H 3.376592 2.184640 1.104869 4.874025 4.315328 18 C 2.512742 2.895841 2.513870 2.211595 3.464188 19 H 2.977685 3.458147 3.273888 2.584976 3.767291 20 H 3.420361 3.847225 3.267788 2.508767 4.318932 21 C 2.895833 2.512735 1.498355 3.509543 3.983573 22 H 3.458099 2.977651 2.153565 4.214683 4.468206 23 H 3.847240 3.420365 2.139637 4.172789 4.944196 16 17 18 19 20 16 H 0.000000 17 H 2.499332 0.000000 18 C 3.983583 3.509541 0.000000 19 H 4.468262 4.214714 1.123199 0.000000 20 H 4.944181 4.172753 1.123267 1.802003 0.000000 21 C 3.464181 2.211596 1.523531 2.173813 2.176478 22 H 3.767258 2.584995 2.173813 2.273590 2.904063 23 H 4.318932 2.508755 2.176478 2.904035 2.281099 21 22 23 21 C 0.000000 22 H 1.123199 0.000000 23 H 1.123267 1.802003 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681549 0.8687464 0.6562884 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6738951425 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.718215435432E-01 A.U. after 13 cycles Convg = 0.3903D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.00D-03 Max=4.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.91D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.72D-07 Max=7.39D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.54D-07 Max=1.92D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.58D-08 Max=2.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.57D-09 Max=4.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003382554 0.000136381 0.001373792 2 6 0.030637015 0.013287252 0.029271074 3 6 0.030635981 -0.013286374 0.029273208 4 6 0.003382514 -0.000135975 0.001374038 5 1 -0.002354995 -0.001834209 -0.001120119 6 1 -0.002354684 0.001834055 -0.001120105 7 8 0.002474171 0.000000148 -0.005918431 8 8 -0.000950840 -0.001398913 -0.001112731 9 8 -0.000950023 0.001399334 -0.001112466 10 6 -0.032671666 -0.010758743 -0.031141470 11 6 -0.002034486 -0.004817332 0.004098159 12 6 -0.002034258 0.004817333 0.004097236 13 6 -0.032669512 0.010757300 -0.031142816 14 1 -0.000497607 -0.000490141 -0.000323257 15 1 0.002841589 0.000649971 0.000965753 16 1 0.002841567 -0.000650151 0.000965784 17 1 -0.000497460 0.000490081 -0.000323280 18 6 0.000176728 0.000069165 -0.000070336 19 1 -0.000807238 0.000361571 0.001120844 20 1 0.001040674 -0.000152263 -0.000102528 21 6 0.000176660 -0.000069262 -0.000070599 22 1 -0.000807284 -0.000361428 0.001120774 23 1 0.001040600 0.000152200 -0.000102527 ------------------------------------------------------------------- Cartesian Forces: Max 0.032671666 RMS 0.011073494 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.29399 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377959 1.139793 -0.253930 2 6 0 -0.120599 0.741767 -0.964927 3 6 0 -0.120622 -0.741805 -0.964896 4 6 0 -1.378010 -1.139772 -0.253922 5 1 0 0.142643 1.302523 -1.874222 6 1 0 0.142643 -1.302609 -1.874154 7 8 0 -2.068292 0.000028 0.197596 8 8 0 -1.869064 2.217564 0.045084 9 8 0 -1.869179 -2.217519 0.045078 10 6 0 1.307338 1.332589 0.205860 11 6 0 0.921959 0.678212 1.439788 12 6 0 0.921912 -0.678085 1.439852 13 6 0 1.307257 -1.332606 0.205990 14 1 0 1.222258 2.434555 0.173686 15 1 0 0.508503 1.273033 2.266062 16 1 0 0.508412 -1.272797 2.266182 17 1 0 1.222101 -2.434569 0.173919 18 6 0 2.486160 0.761703 -0.527155 19 1 0 3.440460 1.138585 -0.071623 20 1 0 2.461585 1.139704 -1.584688 21 6 0 2.486129 -0.761866 -0.527057 22 1 0 3.440395 -1.138729 -0.071438 23 1 0 2.461579 -1.140002 -1.584542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498297 0.000000 3 C 2.372082 1.483571 0.000000 4 C 2.279565 2.372088 1.498295 0.000000 5 H 2.228016 1.100256 2.252878 3.301904 0.000000 6 H 3.301921 2.252879 1.100255 2.228016 2.605133 7 O 1.406947 2.386450 2.386445 1.406947 3.298054 8 O 1.221550 2.501045 3.582593 3.406207 2.927115 9 O 3.406207 3.582598 2.501046 1.221550 4.485737 10 C 2.731189 1.938767 2.777202 3.679003 2.384148 11 C 2.893330 2.621759 2.980927 3.385791 3.461179 12 C 3.385702 2.980900 2.621783 2.893383 3.938674 13 C 3.678949 2.777200 1.938778 2.731183 3.553522 14 H 2.936050 2.442383 3.631660 4.440727 2.577012 15 H 3.150691 3.334262 3.859334 3.966217 4.156522 16 H 3.966100 3.859299 3.334292 3.150748 4.889684 17 H 4.440656 3.631655 2.442387 2.936005 4.396131 18 C 3.892174 2.643338 3.040965 4.315331 2.756656 19 H 4.821866 3.692777 4.124937 5.333085 3.761893 20 H 4.063620 2.685169 3.254537 4.659339 2.342612 21 C 4.315330 3.040999 2.643342 3.892170 3.401248 22 H 5.333057 4.124956 3.692785 4.821860 4.481619 23 H 4.659404 3.254631 2.685198 4.063619 3.380430 6 7 8 9 10 6 H 0.000000 7 O 3.298067 0.000000 8 O 4.485762 2.231685 0.000000 9 O 2.927105 2.231686 4.435083 0.000000 10 C 3.553483 3.629141 3.301297 4.766485 0.000000 11 C 3.938680 3.308258 3.479168 4.256868 1.448897 12 C 3.461203 3.308225 4.256725 3.479287 2.390418 13 C 2.384162 3.629092 4.766405 3.301319 2.665195 14 H 4.396091 4.093313 3.101595 5.587067 1.105714 15 H 4.889701 3.541040 3.387877 4.771802 2.210456 16 H 4.156569 3.540979 4.771613 3.388029 3.416321 17 H 2.577046 4.093227 5.586971 3.101568 3.768257 18 C 3.401156 4.674232 4.627631 5.307748 1.500948 19 H 4.481534 5.631619 5.419304 6.282461 2.159825 20 H 3.380262 4.999518 4.751048 5.716870 2.139055 21 C 2.756628 4.674222 5.307735 4.627631 2.512660 22 H 3.761889 5.631587 6.282407 5.419312 3.276315 23 H 2.342601 4.999542 5.716940 4.751018 3.263667 11 12 13 14 15 11 C 0.000000 12 C 1.356297 0.000000 13 C 2.390418 1.448897 0.000000 14 H 2.185848 3.373708 3.768258 0.000000 15 H 1.098857 2.158794 3.416322 2.497322 0.000000 16 H 2.158793 1.098857 2.210457 4.316547 2.545830 17 H 3.373709 2.185849 1.105713 4.869124 4.316549 18 C 2.514470 2.896373 2.512657 2.210670 3.460440 19 H 2.973071 3.453683 3.276341 2.580723 3.752228 20 H 3.425037 3.850038 3.263636 2.510867 4.319790 21 C 2.896365 2.514463 1.500947 3.507922 3.981624 22 H 3.453636 2.973037 2.159823 4.212906 4.458306 23 H 3.850052 3.425041 2.139057 4.171899 4.946150 16 17 18 19 20 16 H 0.000000 17 H 2.497325 0.000000 18 C 3.981634 3.507920 0.000000 19 H 4.458363 4.212937 1.122603 0.000000 20 H 4.946135 4.171863 1.123327 1.802100 0.000000 21 C 3.460434 2.210671 1.523569 2.174830 2.176041 22 H 3.752195 2.580742 2.174830 2.277314 2.905039 23 H 4.319789 2.510856 2.176041 2.905011 2.279705 21 22 23 21 C 0.000000 22 H 1.122603 0.000000 23 H 1.123327 1.802100 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707225 0.8712029 0.6574715 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9580064027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.792351229525E-01 A.U. after 13 cycles Convg = 0.3031D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.12D-06 Max=6.70D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.43D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.81D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=1.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004282812 0.000136147 0.002161734 2 6 0.033593494 0.013297637 0.032358620 3 6 0.033592445 -0.013296807 0.032360901 4 6 0.004282695 -0.000135712 0.002161928 5 1 -0.002201729 -0.001990021 -0.000842274 6 1 -0.002201420 0.001989857 -0.000842270 7 8 0.002736245 0.000000179 -0.007046635 8 8 -0.001065971 -0.001691605 -0.001467912 9 8 -0.001065087 0.001692093 -0.001467682 10 6 -0.036325706 -0.012258789 -0.033573391 11 6 -0.001915164 -0.004088899 0.003295597 12 6 -0.001914980 0.004088798 0.003294726 13 6 -0.036323326 0.012257312 -0.033574914 14 1 -0.000649501 -0.000603100 -0.000468407 15 1 0.003175563 0.000725576 0.000978013 16 1 0.003175538 -0.000725781 0.000978048 17 1 -0.000649342 0.000603033 -0.000468441 18 6 -0.000457648 0.000039620 -0.000172710 19 1 -0.001020606 0.000418926 0.001352959 20 1 0.001215051 -0.000143430 -0.000098918 21 6 -0.000457675 -0.000039657 -0.000172948 22 1 -0.001020653 -0.000418737 0.001352878 23 1 0.001214966 0.000143359 -0.000098905 ------------------------------------------------------------------- Cartesian Forces: Max 0.036325706 RMS 0.012116938 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55278 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376212 1.139841 -0.252984 2 6 0 -0.107765 0.746623 -0.952451 3 6 0 -0.107789 -0.746661 -0.952420 4 6 0 -1.376264 -1.139820 -0.252975 5 1 0 0.133574 1.293849 -1.877808 6 1 0 0.133576 -1.293935 -1.877740 7 8 0 -2.067502 0.000028 0.195497 8 8 0 -1.869370 2.217057 0.044627 9 8 0 -1.869485 -2.217012 0.044621 10 6 0 1.293364 1.327824 0.193099 11 6 0 0.921284 0.676779 1.440841 12 6 0 0.921237 -0.676651 1.440905 13 6 0 1.293284 -1.327842 0.193229 14 1 0 1.219055 2.431779 0.171299 15 1 0 0.523000 1.276461 2.270481 16 1 0 0.522909 -1.276227 2.270602 17 1 0 1.218898 -2.431794 0.171531 18 6 0 2.485858 0.761710 -0.527236 19 1 0 3.435556 1.140541 -0.065174 20 1 0 2.467260 1.139122 -1.585127 21 6 0 2.485827 -0.761873 -0.527138 22 1 0 3.435491 -1.140684 -0.064990 23 1 0 2.467254 -1.139421 -1.584981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500944 0.000000 3 C 2.378444 1.493284 0.000000 4 C 2.279661 2.378450 1.500942 0.000000 5 H 2.223337 1.101810 2.253504 3.292785 0.000000 6 H 3.292804 2.253505 1.101809 2.223337 2.587784 7 O 1.406481 2.390765 2.390760 1.406481 3.288967 8 O 1.221545 2.501918 3.588997 3.405928 2.925723 9 O 3.405928 3.589003 2.501918 1.221545 4.475949 10 C 2.713110 1.900854 2.752986 3.662672 2.373799 11 C 2.891705 2.606083 2.968647 3.383456 3.466221 12 C 3.383367 2.968621 2.606107 2.891758 3.939179 13 C 3.662618 2.752985 1.900864 2.713105 3.536577 14 H 2.929937 2.421367 3.622947 4.435314 2.583020 15 H 3.161257 3.326543 3.857202 3.976613 4.166564 16 H 3.976497 3.857168 3.326572 3.161314 4.895525 17 H 4.435244 3.622942 2.421371 2.929893 4.388409 18 C 3.890217 2.628292 3.030341 4.313586 2.764137 19 H 4.815432 3.673902 4.111451 5.328126 3.769911 20 H 4.067787 2.680502 3.253825 4.662712 2.357052 21 C 4.313586 3.030375 2.628296 3.890213 3.403438 22 H 5.328098 4.111470 3.673910 4.815426 4.485076 23 H 4.662776 3.253918 2.680530 4.067785 3.384171 6 7 8 9 10 6 H 0.000000 7 O 3.288981 0.000000 8 O 4.475975 2.230972 0.000000 9 O 2.925713 2.230973 4.434069 0.000000 10 C 3.536538 3.613651 3.288719 4.753054 0.000000 11 C 3.939184 3.307826 3.479889 4.255802 1.455734 12 C 3.466244 3.307793 4.255659 3.480007 2.390276 13 C 2.373812 3.613602 4.752975 3.288741 2.655666 14 H 4.388368 4.088454 3.098471 5.582686 1.106669 15 H 4.895541 3.556057 3.400380 4.783596 2.216216 16 H 4.166609 3.555996 4.783408 3.400531 3.419166 17 H 2.583052 4.088369 5.582591 3.098443 3.760417 18 C 3.403347 4.672857 4.627427 5.307431 1.503799 19 H 4.484990 5.626044 5.414166 6.279226 2.165817 20 H 3.384003 5.003222 4.756512 5.720758 2.139095 21 C 2.764109 4.672847 5.307418 4.627427 2.511482 22 H 3.769906 5.626012 6.279172 5.414173 3.278543 23 H 2.357040 5.003245 5.720828 4.756481 3.259890 11 12 13 14 15 11 C 0.000000 12 C 1.353430 0.000000 13 C 2.390276 1.455734 0.000000 14 H 2.186420 3.370895 3.760418 0.000000 15 H 1.098432 2.159037 3.419168 2.495159 0.000000 16 H 2.159036 1.098432 2.216217 4.317523 2.552688 17 H 3.370897 2.186421 1.106668 4.863573 4.317525 18 C 2.515637 2.896636 2.511479 2.209497 3.456155 19 H 2.967275 3.448516 3.278569 2.576062 3.735873 20 H 3.429327 3.852803 3.259859 2.512770 4.320269 21 C 2.896628 2.515631 1.503798 3.505987 3.979218 22 H 3.448468 2.967241 2.165816 4.210809 4.447429 23 H 3.852817 3.429331 2.139098 4.170850 4.947848 16 17 18 19 20 16 H 0.000000 17 H 2.495162 0.000000 18 C 3.979228 3.505985 0.000000 19 H 4.447486 4.210840 1.122025 0.000000 20 H 4.947834 4.170815 1.123352 1.802181 0.000000 21 C 3.456148 2.209498 1.523583 2.175907 2.175653 22 H 3.735840 2.576080 2.175908 2.281224 2.906166 23 H 4.320268 2.512758 2.175653 2.906139 2.278543 21 22 23 21 C 0.000000 22 H 1.122025 0.000000 23 H 1.123351 1.802181 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2735013 0.8737971 0.6587095 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2720693162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.872277256210E-01 A.U. after 12 cycles Convg = 0.6952D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.53D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.98D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005194287 0.000125771 0.002973057 2 6 0.035801575 0.013027498 0.034835149 3 6 0.035800567 -0.013026741 0.034837569 4 6 0.005194123 -0.000125315 0.002973233 5 1 -0.001959881 -0.002090646 -0.000519525 6 1 -0.001959586 0.002090478 -0.000519528 7 8 0.002968965 0.000000210 -0.008101633 8 8 -0.001140085 -0.001964937 -0.001835098 9 8 -0.001139145 0.001965488 -0.001834911 10 6 -0.039228672 -0.013505516 -0.035299749 11 6 -0.001732376 -0.003386312 0.002355462 12 6 -0.001732231 0.003386089 0.002354647 13 6 -0.039226147 0.013504044 -0.035301446 14 1 -0.000803948 -0.000705966 -0.000614784 15 1 0.003441307 0.000781772 0.000945128 16 1 0.003441279 -0.000782001 0.000945166 17 1 -0.000803778 0.000705894 -0.000614829 18 6 -0.001192714 0.000008798 -0.000272195 19 1 -0.001232237 0.000464208 0.001569800 20 1 0.001366891 -0.000122878 -0.000086416 21 6 -0.001192706 -0.000008764 -0.000272420 22 1 -0.001232285 -0.000463975 0.001569712 23 1 0.001366797 0.000122802 -0.000086390 ------------------------------------------------------------------- Cartesian Forces: Max 0.039228672 RMS 0.012926586 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81158 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374243 1.139882 -0.251804 2 6 0 -0.094948 0.751102 -0.939870 3 6 0 -0.094971 -0.751140 -0.939837 4 6 0 -1.374295 -1.139861 -0.251796 5 1 0 0.126068 1.285246 -1.879744 6 1 0 0.126071 -1.285333 -1.879675 7 8 0 -2.066695 0.000028 0.193243 8 8 0 -1.869675 2.216508 0.044097 9 8 0 -1.869789 -2.216463 0.044091 10 6 0 1.279229 1.322917 0.180513 11 6 0 0.920717 0.675665 1.441497 12 6 0 0.920670 -0.675538 1.441560 13 6 0 1.279149 -1.322936 0.180642 14 1 0 1.215389 2.428734 0.168445 15 1 0 0.537722 1.279908 2.274454 16 1 0 0.537631 -1.279674 2.274574 17 1 0 1.215234 -2.428748 0.168677 18 6 0 2.485304 0.761705 -0.527346 19 1 0 3.430048 1.142559 -0.058198 20 1 0 2.473222 1.138677 -1.585478 21 6 0 2.485273 -0.761868 -0.527249 22 1 0 3.429982 -1.142701 -0.058015 23 1 0 2.473216 -1.138975 -1.585332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503722 0.000000 3 C 2.384510 1.502243 0.000000 4 C 2.279744 2.384516 1.503720 0.000000 5 H 2.218614 1.103413 2.253697 3.283664 0.000000 6 H 3.283683 2.253698 1.103412 2.218615 2.570580 7 O 1.405996 2.394962 2.394956 1.405996 3.279827 8 O 1.221529 2.503050 3.595085 3.405609 2.924278 9 O 3.405609 3.595092 2.503051 1.221530 4.466156 10 C 2.694682 1.862953 2.728612 3.646006 2.361326 11 C 2.889569 2.590014 2.956036 3.380896 3.468962 12 C 3.380807 2.956009 2.590038 2.889622 3.937909 13 C 3.645953 2.728612 1.862963 2.694677 3.518153 14 H 2.923002 2.399956 3.613438 4.429214 2.586360 15 H 3.171308 3.318401 3.854494 3.986606 4.174547 16 H 3.986490 3.854460 3.318430 3.171365 4.899649 17 H 4.429144 3.613434 2.399960 2.922958 4.379048 18 C 3.887807 2.613042 3.019383 4.311425 2.769309 19 H 4.808191 3.654610 4.097456 5.322465 3.775536 20 H 4.072060 2.676289 3.253287 4.666244 2.370065 21 C 4.311425 3.019417 2.613045 3.887804 3.403788 22 H 5.322436 4.097474 3.654618 4.808184 4.486589 23 H 4.666308 3.253380 2.676316 4.072058 3.387128 6 7 8 9 10 6 H 0.000000 7 O 3.279842 0.000000 8 O 4.466183 2.230212 0.000000 9 O 2.924267 2.230213 4.432971 0.000000 10 C 3.518114 3.597972 3.276081 4.739424 0.000000 11 C 3.937913 3.307454 3.480404 4.254888 1.462035 12 C 3.468983 3.307421 4.254745 3.480522 2.390110 13 C 2.361337 3.597925 4.739346 3.276103 2.645853 14 H 4.379007 4.083051 3.094854 5.577781 1.107723 15 H 4.899664 3.571067 3.412810 4.795335 2.221771 16 H 4.174590 3.571007 4.795148 3.412960 3.421775 17 H 2.586392 4.082966 5.577687 3.094827 3.752230 18 C 3.403696 4.671199 4.626969 5.306870 1.506865 19 H 4.486503 5.619856 5.408409 6.275489 2.171528 20 H 3.386960 5.007117 4.762142 5.724876 2.139694 21 C 2.769280 4.671189 5.306857 4.626969 2.510339 22 H 3.775530 5.619824 6.275435 5.408416 3.280535 23 H 2.370053 5.007139 5.724946 4.762110 3.256491 11 12 13 14 15 11 C 0.000000 12 C 1.351202 0.000000 13 C 2.390111 1.462035 0.000000 14 H 2.186491 3.368113 3.752231 0.000000 15 H 1.098004 2.159659 3.421776 2.492851 0.000000 16 H 2.159658 1.098004 2.221772 4.318267 2.559582 17 H 3.368114 2.186492 1.107723 4.857482 4.318269 18 C 2.516283 2.896609 2.510336 2.208120 3.451332 19 H 2.960374 3.442634 3.280560 2.571055 3.718289 20 H 3.433254 3.855484 3.256459 2.514486 4.320322 21 C 2.896601 2.516276 1.506864 3.503789 3.976348 22 H 3.442586 2.960341 2.171526 4.208427 4.435607 23 H 3.855498 3.433257 2.139697 4.169701 4.949250 16 17 18 19 20 16 H 0.000000 17 H 2.492854 0.000000 18 C 3.976358 3.503787 0.000000 19 H 4.435664 4.208457 1.121468 0.000000 20 H 4.949236 4.169666 1.123342 1.802253 0.000000 21 C 3.451325 2.208122 1.523574 2.177028 2.175331 22 H 3.718256 2.571073 2.177029 2.285261 2.907442 23 H 4.320320 2.514474 2.175332 2.907416 2.277652 21 22 23 21 C 0.000000 22 H 1.121468 0.000000 23 H 1.123342 1.802253 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764710 0.8765202 0.6599989 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6141463749 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.956629188700E-01 A.U. after 12 cycles Convg = 0.5662D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.91D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.45D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.22D-06 Max=8.45D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006079816 0.000108814 0.003768183 2 6 0.037314920 0.012602133 0.036736222 3 6 0.037314025 -0.012601477 0.036738793 4 6 0.006079609 -0.000108348 0.003768355 5 1 -0.001674891 -0.002148125 -0.000191986 6 1 -0.001674616 0.002147954 -0.000191994 7 8 0.003188274 0.000000239 -0.009075344 8 8 -0.001174608 -0.002214023 -0.002202201 9 8 -0.001173609 0.002214634 -0.002202049 10 6 -0.041409236 -0.014472869 -0.036421424 11 6 -0.001511891 -0.002771576 0.001381401 12 6 -0.001511783 0.002771226 0.001380635 13 6 -0.041406666 0.014471437 -0.036423317 14 1 -0.000952019 -0.000793414 -0.000752667 15 1 0.003650250 0.000822643 0.000879664 16 1 0.003650216 -0.000822895 0.000879703 17 1 -0.000951836 0.000793339 -0.000752721 18 6 -0.001976805 -0.000021305 -0.000360726 19 1 -0.001436212 0.000497767 0.001767335 20 1 0.001495096 -0.000093710 -0.000066095 21 6 -0.001976765 0.000021414 -0.000360947 22 1 -0.001436261 -0.000497494 0.001767239 23 1 0.001494992 0.000093635 -0.000066058 ------------------------------------------------------------------- Cartesian Forces: Max 0.041409236 RMS 0.013521820 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07038 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372053 1.139916 -0.250405 2 6 0 -0.082188 0.755262 -0.927197 3 6 0 -0.082212 -0.755299 -0.927163 4 6 0 -1.372105 -1.139896 -0.250396 5 1 0 0.119988 1.276746 -1.880256 6 1 0 0.119992 -1.276834 -1.880188 7 8 0 -2.065862 0.000028 0.190832 8 8 0 -1.869972 2.215919 0.043494 9 8 0 -1.870087 -2.215873 0.043489 10 6 0 1.264980 1.317908 0.168095 11 6 0 0.920250 0.674790 1.441801 12 6 0 0.920203 -0.674663 1.441864 13 6 0 1.264901 -1.317926 0.168223 14 1 0 1.211284 2.425470 0.165167 15 1 0 0.552666 1.283369 2.277971 16 1 0 0.552575 -1.283136 2.278091 17 1 0 1.211129 -2.425485 0.165399 18 6 0 2.484502 0.761691 -0.527480 19 1 0 3.423943 1.144620 -0.050716 20 1 0 2.479442 1.138378 -1.585726 21 6 0 2.484471 -0.761854 -0.527382 22 1 0 3.423878 -1.144761 -0.050533 23 1 0 2.479435 -1.138677 -1.585579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506572 0.000000 3 C 2.390300 1.510561 0.000000 4 C 2.279812 2.390307 1.506570 0.000000 5 H 2.213893 1.105053 2.253548 3.274590 0.000000 6 H 3.274610 2.253549 1.105053 2.213894 2.553579 7 O 1.405492 2.399027 2.399021 1.405492 3.270681 8 O 1.221508 2.504383 3.600889 3.405251 2.922808 9 O 3.405251 3.600897 2.504384 1.221508 4.456409 10 C 2.675960 1.825129 2.704201 3.629070 2.347008 11 C 2.886963 2.573618 2.943140 3.378092 3.469702 12 C 3.378003 2.943114 2.573641 2.887015 3.935076 13 C 3.629017 2.704201 1.825140 2.675955 3.498488 14 H 2.915300 2.378219 3.603278 4.422490 2.587325 15 H 3.180849 3.309839 3.851249 3.996197 4.180682 16 H 3.996081 3.851216 3.309867 3.180905 4.902243 17 H 4.422421 3.603274 2.378223 2.915257 4.368273 18 C 3.884950 2.597636 3.008160 4.308854 2.772402 19 H 4.800154 3.634938 4.083011 5.316104 3.778994 20 H 4.076407 2.672524 3.252965 4.669908 2.381788 21 C 4.308854 3.008194 2.597639 3.884947 3.402490 22 H 5.316075 4.083029 3.634945 4.800148 4.486343 23 H 4.669971 3.253057 2.672550 4.076404 3.389408 6 7 8 9 10 6 H 0.000000 7 O 3.270697 0.000000 8 O 4.456437 2.229407 0.000000 9 O 2.922797 2.229407 4.431792 0.000000 10 C 3.498449 3.582154 3.263415 4.725651 0.000000 11 C 3.935080 3.307127 3.480759 4.254079 1.467912 12 C 3.469723 3.307094 4.253937 3.480876 2.389915 13 C 2.347019 3.582108 4.725574 3.263436 2.635834 14 H 4.368232 4.077145 3.090770 5.572407 1.108867 15 H 4.902258 3.586056 3.425158 4.807009 2.227141 16 H 4.180724 3.585996 4.806823 3.425308 3.424184 17 H 2.587355 4.077061 5.572313 3.090743 3.743781 18 C 3.402398 4.669252 4.626255 5.306066 1.510111 19 H 4.486257 5.613056 5.402046 6.271247 2.176931 20 H 3.389241 5.011165 4.767898 5.729200 2.140803 21 C 2.772373 4.669242 5.306054 4.626255 2.509234 22 H 3.778987 5.613024 6.271193 5.402054 3.282282 23 H 2.381775 5.011188 5.729270 4.767867 3.253472 11 12 13 14 15 11 C 0.000000 12 C 1.349453 0.000000 13 C 2.389917 1.467912 0.000000 14 H 2.186178 3.365339 3.743782 0.000000 15 H 1.097573 2.160566 3.424186 2.490404 0.000000 16 H 2.160565 1.097573 2.227142 4.318809 2.566505 17 H 3.365340 2.186179 1.108867 4.850955 4.318811 18 C 2.516446 2.896284 2.509231 2.206582 3.445967 19 H 2.952427 3.436030 3.282306 2.565744 3.699496 20 H 3.436846 3.858062 3.253441 2.516040 4.319912 21 C 2.896276 2.516439 1.510110 3.501381 3.973011 22 H 3.435983 2.952394 2.176929 4.205788 4.422850 23 H 3.858076 3.436848 2.140805 4.168508 4.950330 16 17 18 19 20 16 H 0.000000 17 H 2.490406 0.000000 18 C 3.973021 3.501379 0.000000 19 H 4.422907 4.205818 1.120932 0.000000 20 H 4.950316 4.168473 1.123300 1.802325 0.000000 21 C 3.445960 2.206584 1.523545 2.178179 2.175086 22 H 3.699462 2.565762 2.178179 2.289381 2.908866 23 H 4.319909 2.516029 2.175086 2.908839 2.277054 21 22 23 21 C 0.000000 22 H 1.120932 0.000000 23 H 1.123300 1.802326 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796083 0.8793628 0.6613359 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9821159761 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.104403714466 A.U. after 12 cycles Convg = 0.6743D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.59D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.64D-06 Max=6.65D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.99D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006905245 0.000089460 0.004520671 2 6 0.038068111 0.012048669 0.037989539 3 6 0.038067400 -0.012048150 0.037992288 4 6 0.006905021 -0.000088984 0.004520861 5 1 -0.001377494 -0.002170904 0.000115009 6 1 -0.001377241 0.002170729 0.000115004 7 8 0.003400589 0.000000263 -0.009959532 8 8 -0.001172674 -0.002434440 -0.002559284 9 8 -0.001171632 0.002435104 -0.002559169 10 6 -0.042785930 -0.015105201 -0.036905832 11 6 -0.001262896 -0.002251780 0.000433618 12 6 -0.001262814 0.002251301 0.000432891 13 6 -0.042783434 0.015103857 -0.036907934 14 1 -0.001086840 -0.000860458 -0.000875446 15 1 0.003809336 0.000850613 0.000791053 16 1 0.003809300 -0.000850887 0.000791092 17 1 -0.001086646 0.000860382 -0.000875508 18 6 -0.002770079 -0.000049711 -0.000433099 19 1 -0.001627265 0.000519736 0.001942251 20 1 0.001598694 -0.000058416 -0.000038676 21 6 -0.002770018 0.000049900 -0.000433318 22 1 -0.001627316 -0.000519427 0.001942148 23 1 0.001598582 0.000058344 -0.000038629 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785930 RMS 0.013878264 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32919 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369639 1.139944 -0.248788 2 6 0 -0.069527 0.759147 -0.914444 3 6 0 -0.069551 -0.759184 -0.914410 4 6 0 -1.369691 -1.139923 -0.248779 5 1 0 0.115164 1.268328 -1.879563 6 1 0 0.115169 -1.268417 -1.879495 7 8 0 -2.064991 0.000028 0.188254 8 8 0 -1.870261 2.215289 0.042815 9 8 0 -1.870375 -2.215243 0.042809 10 6 0 1.250658 1.312834 0.155840 11 6 0 0.919879 0.674094 1.441792 12 6 0 0.919831 -0.673967 1.441855 13 6 0 1.250580 -1.312853 0.155968 14 1 0 1.206751 2.422036 0.161498 15 1 0 0.567897 1.286859 2.281045 16 1 0 0.567806 -1.286628 2.281166 17 1 0 1.206597 -2.422051 0.161730 18 6 0 2.483452 0.761668 -0.527632 19 1 0 3.417227 1.146712 -0.042715 20 1 0 2.485916 1.138233 -1.585852 21 6 0 2.483421 -0.761831 -0.527534 22 1 0 3.417161 -1.146851 -0.042532 23 1 0 2.485909 -1.138533 -1.585705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509436 0.000000 3 C 2.395823 1.518331 0.000000 4 C 2.279868 2.395831 1.509434 0.000000 5 H 2.209196 1.106720 2.253097 3.265566 0.000000 6 H 3.265587 2.253097 1.106719 2.209197 2.536744 7 O 1.404966 2.402932 2.402925 1.404966 3.261522 8 O 1.221483 2.505860 3.606428 3.404856 2.921332 9 O 3.404856 3.606436 2.505861 1.221483 4.446700 10 C 2.656985 1.787447 2.679859 3.611920 2.331135 11 C 2.883916 2.556953 2.930007 3.375029 3.468729 12 C 3.374941 2.929982 2.556976 2.883969 3.930880 13 C 3.611868 2.679859 1.787457 2.656980 3.477794 14 H 2.906868 2.356213 3.592588 4.415194 2.586220 15 H 3.189935 3.300900 3.847540 4.005438 4.185208 16 H 4.005323 3.847507 3.300928 3.189990 4.903503 17 H 4.415125 3.592585 2.356217 2.906825 4.356260 18 C 3.881644 2.582118 2.996734 4.305871 2.773664 19 H 4.791305 3.614910 4.068158 5.309025 3.780532 20 H 4.080815 2.669229 3.252913 4.673700 2.392417 21 C 4.305871 2.996768 2.582120 3.881640 3.399731 22 H 5.308996 4.068176 3.614916 4.791299 4.484525 23 H 4.673763 3.253004 2.669255 4.080812 3.391130 6 7 8 9 10 6 H 0.000000 7 O 3.261538 0.000000 8 O 4.446730 2.228554 0.000000 9 O 2.921321 2.228554 4.430532 0.000000 10 C 3.477755 3.566236 3.250743 4.711788 0.000000 11 C 3.930884 3.306837 3.480991 4.253344 1.473457 12 C 3.468749 3.306803 4.253202 3.481108 2.389698 13 C 2.331146 3.566189 4.711712 3.250764 2.625687 14 H 4.356219 4.070766 3.086233 5.566610 1.110085 15 H 4.903518 3.601084 3.437480 4.818671 2.232338 16 H 4.185249 3.601025 4.818485 3.437629 3.426441 17 H 2.586249 4.070683 5.566518 3.086206 3.735150 18 C 3.399639 4.667004 4.625282 5.305018 1.513506 19 H 4.484439 5.605617 5.395062 6.266481 2.181981 20 H 3.390964 5.015349 4.773770 5.733726 2.142391 21 C 2.773634 4.666994 5.305006 4.625282 2.508175 22 H 3.780525 5.605585 6.266426 5.395070 3.283769 23 H 2.392403 5.015371 5.733796 4.773738 3.250850 11 12 13 14 15 11 C 0.000000 12 C 1.348060 0.000000 13 C 2.389700 1.473457 0.000000 14 H 2.185578 3.362569 3.735150 0.000000 15 H 1.097141 2.161697 3.426443 2.487818 0.000000 16 H 2.161696 1.097141 2.232339 4.319193 2.573486 17 H 3.362571 2.185579 1.110085 4.844088 4.319196 18 C 2.516160 2.895658 2.508171 2.204923 3.440035 19 H 2.943446 3.428673 3.283793 2.560148 3.679427 20 H 3.440135 3.860531 3.250818 2.517468 4.319002 21 C 2.895650 2.516153 1.513505 3.498809 3.969191 22 H 3.428626 2.943413 2.181980 4.202916 4.409111 23 H 3.860545 3.440137 2.142394 4.167327 4.951066 16 17 18 19 20 16 H 0.000000 17 H 2.487821 0.000000 18 C 3.969201 3.498807 0.000000 19 H 4.409168 4.202946 1.120419 0.000000 20 H 4.951053 4.167292 1.123226 1.802410 0.000000 21 C 3.440027 2.204925 1.523500 2.179353 2.174922 22 H 3.679393 2.560167 2.179353 2.293563 2.910441 23 H 4.318998 2.517457 2.174923 2.910415 2.276766 21 22 23 21 C 0.000000 22 H 1.120419 0.000000 23 H 1.123226 1.802411 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828920 0.8823177 0.6627181 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3742679176 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.113288022056 A.U. after 12 cycles Convg = 0.5527D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.30D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.23D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.46D-06 Max=4.84D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.07D-06 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.84D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007635715 0.000071904 0.005210192 2 6 0.037900839 0.011331531 0.038438948 3 6 0.037900394 -0.011331196 0.038441879 4 6 0.007635498 -0.000071428 0.005210410 5 1 -0.001087773 -0.002162680 0.000384170 6 1 -0.001087543 0.002162502 0.000384171 7 8 0.003602534 0.000000289 -0.010741658 8 8 -0.001138249 -0.002620351 -0.002896940 9 8 -0.001137174 0.002621061 -0.002896857 10 6 -0.043185786 -0.015317696 -0.036625950 11 6 -0.000983496 -0.001813593 -0.000449894 12 6 -0.000983446 0.001812991 -0.000450592 13 6 -0.043183489 0.015316485 -0.036628263 14 1 -0.001202529 -0.000901114 -0.000978091 15 1 0.003920842 0.000866169 0.000686371 16 1 0.003920804 -0.000866463 0.000686408 17 1 -0.001202329 0.000901040 -0.000978161 18 6 -0.003538962 -0.000075534 -0.000484049 19 1 -0.001799300 0.000529307 0.002090664 20 1 0.001675905 -0.000018768 -0.000004547 21 6 -0.003538891 0.000075809 -0.000484275 22 1 -0.001799355 -0.000528967 0.002090556 23 1 0.001675790 0.000018701 -0.000004492 ------------------------------------------------------------------- Cartesian Forces: Max 0.043185786 RMS 0.013939329 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58800 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366987 1.139968 -0.246944 2 6 0 -0.057016 0.762784 -0.901620 3 6 0 -0.057040 -0.762822 -0.901585 4 6 0 -1.367040 -1.139946 -0.246935 5 1 0 0.111416 1.259932 -1.877852 6 1 0 0.111422 -1.260021 -1.877784 7 8 0 -2.064067 0.000028 0.185479 8 8 0 -1.870539 2.214613 0.042050 9 8 0 -1.870652 -2.214568 0.042045 10 6 0 1.236297 1.307737 0.143748 11 6 0 0.919606 0.673532 1.441501 12 6 0 0.919558 -0.673405 1.441564 13 6 0 1.236219 -1.307757 0.143875 14 1 0 1.201778 2.418477 0.157447 15 1 0 0.583570 1.290409 2.283705 16 1 0 0.583478 -1.290178 2.283826 17 1 0 1.201625 -2.418493 0.157678 18 6 0 2.482146 0.761637 -0.527797 19 1 0 3.409843 1.148828 -0.034130 20 1 0 2.492682 1.138254 -1.585834 21 6 0 2.482115 -0.761800 -0.527699 22 1 0 3.409777 -1.148967 -0.033948 23 1 0 2.492674 -1.138554 -1.585688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512248 0.000000 3 C 2.401067 1.525606 0.000000 4 C 2.279914 2.401074 1.512246 0.000000 5 H 2.204525 1.108402 2.252334 3.256553 0.000000 6 H 3.256575 2.252334 1.108401 2.204526 2.519953 7 O 1.404412 2.406623 2.406617 1.404411 3.252295 8 O 1.221452 2.507426 3.611695 3.404423 2.919861 9 O 3.404423 3.611704 2.507427 1.221452 4.436975 10 C 2.637778 1.749979 2.655683 3.594600 2.313981 11 C 2.880437 2.540074 2.916676 3.371686 3.466286 12 C 3.371598 2.916651 2.540095 2.880489 3.925482 13 C 3.594548 2.655684 1.749989 2.637773 3.456239 14 H 2.897702 2.333989 3.581457 4.407349 2.583323 15 H 3.198670 3.291661 3.843462 4.014429 4.188366 16 H 4.014314 3.843430 3.291688 3.198725 4.903618 17 H 4.407281 3.581454 2.333993 2.897659 4.343126 18 C 3.877866 2.566533 2.985157 4.302457 2.773321 19 H 4.781577 3.594535 4.052920 5.301168 3.780380 20 H 4.085300 2.666475 3.253209 4.677638 2.402188 21 C 4.302457 2.985190 2.566535 3.877862 3.395663 22 H 5.301138 4.052938 3.594541 4.781571 4.481290 23 H 4.677701 3.253299 2.666499 4.085297 3.392415 6 7 8 9 10 6 H 0.000000 7 O 3.252312 0.000000 8 O 4.437006 2.227648 0.000000 9 O 2.919849 2.227648 4.429181 0.000000 10 C 3.456200 3.550246 3.238085 4.697883 0.000000 11 C 3.925486 3.306585 3.481135 4.252662 1.478740 12 C 3.466306 3.306551 4.252521 3.481251 2.389472 13 C 2.313991 3.550200 4.697808 3.238105 2.615494 14 H 4.343086 4.063918 3.081235 5.560418 1.111361 15 H 4.903632 3.616298 3.449901 4.830435 2.237357 16 H 4.188406 3.616239 4.830251 3.450048 3.428596 17 H 2.583352 4.063836 5.560327 3.081208 3.726417 18 C 3.395571 4.664426 4.624038 5.303713 1.517016 19 H 4.481205 5.597469 5.387405 6.261139 2.186595 20 H 3.392250 5.019669 4.779775 5.738475 2.144454 21 C 2.773290 4.664416 5.303701 4.624038 2.507168 22 H 3.780372 5.597438 6.261085 5.387413 3.284964 23 H 2.402173 5.019691 5.738544 4.779742 3.248657 11 12 13 14 15 11 C 0.000000 12 C 1.346937 0.000000 13 C 2.389473 1.478740 0.000000 14 H 2.184777 3.359813 3.726418 0.000000 15 H 1.096706 2.163020 3.428598 2.485094 0.000000 16 H 2.163019 1.096706 2.237357 4.319480 2.580587 17 H 3.359815 2.184778 1.111361 4.836970 4.319483 18 C 2.515438 2.894721 2.507163 2.203184 3.433472 19 H 2.933373 3.420486 3.284987 2.554263 3.657898 20 H 3.443152 3.862897 3.248625 2.518816 4.317545 21 C 2.894713 2.515431 1.517016 3.496119 3.964849 22 H 3.420439 2.933340 2.186593 4.199827 4.394259 23 H 3.862910 3.443154 2.144457 4.166222 4.951438 16 17 18 19 20 16 H 0.000000 17 H 2.485096 0.000000 18 C 3.964859 3.496117 0.000000 19 H 4.394315 4.199857 1.119931 0.000000 20 H 4.951425 4.166187 1.123119 1.802521 0.000000 21 C 3.433464 2.203186 1.523437 2.180548 2.174849 22 H 3.657865 2.554281 2.180549 2.297795 2.912181 23 H 4.317540 2.518805 2.174850 2.912155 2.276808 21 22 23 21 C 0.000000 22 H 1.119931 0.000000 23 H 1.123118 1.802522 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863058 0.8853829 0.6641453 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7897100697 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.122111597541 A.U. after 12 cycles Convg = 0.4832D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.10D-02 Max=2.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.43D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=2.63D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.06D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.98D-07 Max=6.51D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.65D-08 Max=9.42D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008230448 0.000060465 0.005816651 2 6 0.036587606 0.010379424 0.037868174 3 6 0.036587497 -0.010379311 0.037871267 4 6 0.008230251 -0.000059999 0.005816917 5 1 -0.000819212 -0.002122273 0.000601544 6 1 -0.000819002 0.002122089 0.000601559 7 8 0.003780234 0.000000310 -0.011400863 8 8 -0.001075588 -0.002762817 -0.003204609 9 8 -0.001074488 0.002763568 -0.003204559 10 6 -0.042369144 -0.015001546 -0.035394472 11 6 -0.000663730 -0.001439160 -0.001239279 12 6 -0.000663709 0.001438441 -0.001239955 13 6 -0.042367171 0.015000520 -0.035396972 14 1 -0.001292964 -0.000907879 -0.001055640 15 1 0.003982248 0.000867631 0.000571240 16 1 0.003982210 -0.000867942 0.000571273 17 1 -0.001292762 0.000907813 -0.001055717 18 6 -0.004250557 -0.000097170 -0.000506201 19 1 -0.001944158 0.000524206 0.002206830 20 1 0.001723410 0.000024012 0.000036235 21 6 -0.004250494 0.000097532 -0.000506437 22 1 -0.001944218 -0.000523842 0.002206720 23 1 0.001723294 -0.000024068 0.000036295 ------------------------------------------------------------------- Cartesian Forces: Max 0.042369144 RMS 0.013627102 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84681 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364063 1.139990 -0.244840 2 6 0 -0.044726 0.766177 -0.888732 3 6 0 -0.044750 -0.766214 -0.888695 4 6 0 -1.364115 -1.139968 -0.244831 5 1 0 0.108574 1.251457 -1.875284 6 1 0 0.108581 -1.251548 -1.875216 7 8 0 -2.063070 0.000028 0.182451 8 8 0 -1.870807 2.213884 0.041183 9 8 0 -1.870921 -2.213838 0.041177 10 6 0 1.221932 1.302667 0.131829 11 6 0 0.919443 0.673073 1.440944 12 6 0 0.919396 -0.672947 1.441007 13 6 0 1.221855 -1.302687 0.131955 14 1 0 1.196316 2.414842 0.152990 15 1 0 0.599951 1.294066 2.285985 16 1 0 0.599859 -1.293837 2.286106 17 1 0 1.196164 -2.414858 0.153221 18 6 0 2.480560 0.761598 -0.527969 19 1 0 3.401679 1.150968 -0.024827 20 1 0 2.499821 1.138460 -1.585642 21 6 0 2.480529 -0.761761 -0.527871 22 1 0 3.401613 -1.151104 -0.024645 23 1 0 2.499813 -1.138759 -1.585495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514920 0.000000 3 C 2.405982 1.532392 0.000000 4 C 2.279958 2.405989 1.514918 0.000000 5 H 2.199871 1.110083 2.251192 3.247477 0.000000 6 H 3.247500 2.251192 1.110082 2.199872 2.503005 7 O 1.403816 2.410006 2.409999 1.403816 3.242898 8 O 1.221412 2.509017 3.616648 3.403948 2.918401 9 O 3.403949 3.616657 2.509019 1.221413 4.427132 10 C 2.618342 1.712831 2.631772 3.577147 2.295799 11 C 2.876505 2.523030 2.903177 3.368026 3.462573 12 C 3.367937 2.903152 2.523051 2.876557 3.918999 13 C 3.577096 2.631773 1.712839 2.618337 3.433957 14 H 2.887743 2.311594 3.569940 4.398948 2.578865 15 H 3.207205 3.282240 3.839139 4.023320 4.190397 16 H 4.023206 3.839107 3.282266 3.207260 4.902760 17 H 4.398881 3.569938 2.311597 2.887701 4.328920 18 C 3.873560 2.550929 2.973471 4.298563 2.771559 19 H 4.770830 3.573808 4.037292 5.292408 3.778734 20 H 4.089908 2.664394 3.253976 4.681774 2.411374 21 C 4.298563 2.973504 2.550931 3.873556 3.390389 22 H 5.292378 4.037309 3.573813 4.770825 4.476748 23 H 4.681836 3.254065 2.664418 4.089905 3.393396 6 7 8 9 10 6 H 0.000000 7 O 3.242915 0.000000 8 O 4.427163 2.226674 0.000000 9 O 2.918389 2.226675 4.427721 0.000000 10 C 3.433918 3.534214 3.225456 4.683990 0.000000 11 C 3.919003 3.306385 3.481225 4.252027 1.483803 12 C 3.462591 3.306351 4.251886 3.481341 2.389252 13 C 2.295807 3.534169 4.683916 3.225477 2.605354 14 H 4.328880 4.056573 3.075733 5.553838 1.112671 15 H 4.902773 3.631951 3.462636 4.842495 2.242169 16 H 4.190435 3.631893 4.842311 3.462782 3.430702 17 H 2.578892 4.056492 5.553747 3.075706 3.717676 18 C 3.390297 4.661465 4.622495 5.302125 1.520603 19 H 4.476663 5.588480 5.378965 6.255124 2.190628 20 H 3.393231 5.024156 4.785968 5.743502 2.147014 21 C 2.771528 4.661455 5.302114 4.622495 2.506219 22 H 3.778725 5.588448 6.255069 5.378973 3.285801 23 H 2.411359 5.024178 5.743572 4.785934 3.246959 11 12 13 14 15 11 C 0.000000 12 C 1.346020 0.000000 13 C 2.389254 1.483803 0.000000 14 H 2.183859 3.357098 3.717676 0.000000 15 H 1.096267 2.164526 3.430705 2.482228 0.000000 16 H 2.164525 1.096267 2.242170 4.319750 2.587903 17 H 3.357100 2.183860 1.112670 4.829699 4.319753 18 C 2.514267 2.893444 2.506214 2.201409 3.426156 19 H 2.922048 3.411314 3.285823 2.548062 3.634558 20 H 3.445925 3.865170 3.246926 2.520142 4.315462 21 C 2.893436 2.514260 1.520602 3.493362 3.959897 22 H 3.411267 2.922015 2.190626 4.196530 4.378034 23 H 3.865183 3.445927 2.147017 4.165275 4.951411 16 17 18 19 20 16 H 0.000000 17 H 2.482230 0.000000 18 C 3.959907 3.493360 0.000000 19 H 4.378090 4.196559 1.119473 0.000000 20 H 4.951399 4.165241 1.122973 1.802678 0.000000 21 C 3.426148 2.201411 1.523359 2.181766 2.174877 22 H 3.634524 2.548081 2.181766 2.302072 2.914111 23 H 4.315457 2.520131 2.174877 2.914086 2.277219 21 22 23 21 C 0.000000 22 H 1.119473 0.000000 23 H 1.122972 1.802678 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898401 0.8885634 0.6656205 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2286638347 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.130618182848 A.U. after 12 cycles Convg = 0.4244D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.82D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=5.01D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.07D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=5.68D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.80D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=8.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008636421 0.000059833 0.006314428 2 6 0.033873446 0.009107773 0.036025506 3 6 0.033873719 -0.009107914 0.036028694 4 6 0.008636261 -0.000059380 0.006314753 5 1 -0.000582082 -0.002043747 0.000753790 6 1 -0.000581891 0.002043553 0.000753821 7 8 0.003906817 0.000000326 -0.011902864 8 8 -0.000989264 -0.002847612 -0.003468471 9 8 -0.000988154 0.002848392 -0.003468448 10 6 -0.040060402 -0.014034285 -0.032996379 11 6 -0.000286407 -0.001111735 -0.001903537 12 6 -0.000286417 0.001110911 -0.001904194 13 6 -0.040058854 0.014033480 -0.032998992 14 1 -0.001350526 -0.000871604 -0.001101893 15 1 0.003985664 0.000850742 0.000450641 16 1 0.003985625 -0.000851069 0.000450667 17 1 -0.001350328 0.000871548 -0.001101974 18 6 -0.004867191 -0.000111513 -0.000488112 19 1 -0.002050116 0.000500265 0.002281667 20 1 0.001735561 0.000068955 0.000083818 21 6 -0.004867147 0.000111966 -0.000488363 22 1 -0.002050183 -0.000499886 0.002281558 23 1 0.001735447 -0.000068996 0.000083883 ------------------------------------------------------------------- Cartesian Forces: Max 0.040060402 RMS 0.012853925 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10562 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360802 1.140016 -0.242410 2 6 0 -0.032771 0.769296 -0.875789 3 6 0 -0.032795 -0.769333 -0.875751 4 6 0 -1.360855 -1.139994 -0.242401 5 1 0 0.106473 1.242762 -1.871990 6 1 0 0.106480 -1.242853 -1.871921 7 8 0 -2.061971 0.000028 0.179071 8 8 0 -1.871071 2.213084 0.040181 9 8 0 -1.871184 -2.213038 0.040176 10 6 0 1.207608 1.297694 0.120110 11 6 0 0.919425 0.672695 1.440122 12 6 0 0.919378 -0.672569 1.440184 13 6 0 1.207532 -1.297715 0.120235 14 1 0 1.190260 2.411194 0.148064 15 1 0 0.617476 1.297897 2.287930 16 1 0 0.617384 -1.297670 2.288052 17 1 0 1.190109 -2.411210 0.148294 18 6 0 2.478641 0.761553 -0.528137 19 1 0 3.392537 1.153120 -0.014566 20 1 0 2.507482 1.138888 -1.585217 21 6 0 2.478610 -0.761715 -0.528040 22 1 0 3.392470 -1.153255 -0.014385 23 1 0 2.507473 -1.139188 -1.585070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517323 0.000000 3 C 2.410464 1.538629 0.000000 4 C 2.280010 2.410472 1.517321 0.000000 5 H 2.195218 1.111744 2.249536 3.238230 0.000000 6 H 3.238254 2.249536 1.111744 2.195219 2.485615 7 O 1.403159 2.412915 2.412908 1.403159 3.233170 8 O 1.221355 2.510552 3.621188 3.403426 2.916951 9 O 3.403427 3.621197 2.510554 1.221355 4.417019 10 C 2.598657 1.676174 2.608245 3.559599 2.276835 11 C 2.872062 2.505883 2.889539 3.363986 3.457737 12 C 3.363898 2.889514 2.505903 2.872114 3.911496 13 C 3.559548 2.608246 1.676182 2.598652 3.411057 14 H 2.876853 2.289085 3.558063 4.389942 2.573023 15 H 3.215763 3.272821 3.834732 4.032330 4.191551 16 H 4.032216 3.834701 3.272845 3.215817 4.901098 17 H 4.389875 3.558061 2.289088 2.876812 4.313621 18 C 3.868618 2.535372 2.961715 4.294095 2.768517 19 H 4.758815 3.552711 4.021239 5.282520 3.775748 20 H 4.094722 2.663225 3.255404 4.686202 2.420304 21 C 4.294095 2.961749 2.535373 3.868614 3.383957 22 H 5.282489 4.021255 3.552716 4.758809 4.470948 23 H 4.686263 3.255492 2.663247 4.094718 3.394232 6 7 8 9 10 6 H 0.000000 7 O 3.233188 0.000000 8 O 4.417052 2.225612 0.000000 9 O 2.916938 2.225613 4.426122 0.000000 10 C 3.411019 3.518176 3.212879 4.670181 0.000000 11 C 3.911500 3.306275 3.481307 4.251447 1.488658 12 C 3.457754 3.306242 4.251306 3.481422 2.389061 13 C 2.276842 3.518131 4.670108 3.212899 2.595409 14 H 4.313581 4.048666 3.069631 5.546855 1.113985 15 H 4.901111 3.648450 3.476033 4.855151 2.246709 16 H 4.191587 3.648392 4.854968 3.476178 3.432819 17 H 2.573049 4.048585 5.546765 3.069605 3.709053 18 C 3.383866 4.658028 4.620598 5.300203 1.524204 19 H 4.470864 5.578420 5.369552 6.248262 2.193844 20 H 3.394068 5.028878 4.792446 5.748915 2.150124 21 C 2.768485 4.658019 5.300192 4.620597 2.505337 22 H 3.775738 5.578389 6.248206 5.369560 3.286163 23 H 2.420288 5.028899 5.748984 4.792412 3.245872 11 12 13 14 15 11 C 0.000000 12 C 1.345265 0.000000 13 C 2.389063 1.488659 0.000000 14 H 2.182920 3.354482 3.709053 0.000000 15 H 1.095824 2.166231 3.432822 2.479222 0.000000 16 H 2.166230 1.095824 2.246709 4.320116 2.595567 17 H 3.354483 2.182921 1.113985 4.822404 4.320119 18 C 2.512587 2.891763 2.505332 2.199656 3.417870 19 H 2.909159 3.400876 3.286184 2.541500 3.608797 20 H 3.448468 3.867364 3.245839 2.521527 4.312619 21 C 2.891756 2.512580 1.524203 3.490604 3.954176 22 H 3.400829 2.909126 2.193843 4.193020 4.359977 23 H 3.867377 3.448469 2.150126 4.164615 4.950920 16 17 18 19 20 16 H 0.000000 17 H 2.479223 0.000000 18 C 3.954187 3.490602 0.000000 19 H 4.360033 4.193049 1.119055 0.000000 20 H 4.950909 4.164580 1.122779 1.802906 0.000000 21 C 3.417862 2.199658 1.523268 2.183005 2.175029 22 H 3.608763 2.541518 2.183006 2.306375 2.916272 23 H 4.312612 2.521516 2.175030 2.916247 2.278076 21 22 23 21 C 0.000000 22 H 1.119056 0.000000 23 H 1.122779 1.802906 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934924 0.8918743 0.6671508 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6927092840 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.138497795991 A.U. after 12 cycles Convg = 0.3739D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.66D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.82D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.83D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.38D-08 Max=9.40D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008778957 0.000075160 0.006664654 2 6 0.029523259 0.007443287 0.032654305 3 6 0.029523885 -0.007443688 0.032657436 4 6 0.008778844 -0.000074719 0.006665048 5 1 -0.000386133 -0.001916073 0.000826762 6 1 -0.000385957 0.001915868 0.000826810 7 8 0.003936427 0.000000334 -0.012191166 8 8 -0.000884780 -0.002851391 -0.003668081 9 8 -0.000883675 0.002852185 -0.003668080 10 6 -0.035990583 -0.012297292 -0.029227655 11 6 0.000173994 -0.000816908 -0.002403031 12 6 0.000173950 0.000815993 -0.002403666 13 6 -0.035989499 0.012296722 -0.029230233 14 1 -0.001364572 -0.000782108 -0.001108025 15 1 0.003916159 0.000807755 0.000329613 16 1 0.003916120 -0.000808093 0.000329628 17 1 -0.001364383 0.000782063 -0.001108105 18 6 -0.005339378 -0.000112953 -0.000411840 19 1 -0.002099755 0.000450851 0.002300470 20 1 0.001703214 0.000114904 0.000138418 21 6 -0.005339367 0.000113498 -0.000412109 22 1 -0.002099830 -0.000450467 0.002300364 23 1 0.001703106 -0.000114927 0.000138484 ------------------------------------------------------------------- Cartesian Forces: Max 0.035990583 RMS 0.011537603 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36442 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357095 1.140057 -0.239530 2 6 0 -0.021348 0.772061 -0.862817 3 6 0 -0.021372 -0.772099 -0.862778 4 6 0 -1.357147 -1.140035 -0.239521 5 1 0 0.104940 1.233647 -1.868085 6 1 0 0.104949 -1.233739 -1.868016 7 8 0 -2.060735 0.000028 0.175169 8 8 0 -1.871336 2.212189 0.038989 9 8 0 -1.871449 -2.212143 0.038984 10 6 0 1.193399 1.292936 0.108656 11 6 0 0.919628 0.672385 1.439009 12 6 0 0.919580 -0.672259 1.439071 13 6 0 1.193323 -1.292956 0.108780 14 1 0 1.183423 2.407641 0.142542 15 1 0 0.636872 1.301991 2.289598 16 1 0 0.636780 -1.301766 2.289719 17 1 0 1.183272 -2.407657 0.142772 18 6 0 2.476290 0.761504 -0.528278 19 1 0 3.382084 1.155249 -0.002933 20 1 0 2.515916 1.139617 -1.584459 21 6 0 2.476259 -0.761666 -0.528181 22 1 0 3.382017 -1.155382 -0.002752 23 1 0 2.515907 -1.139917 -1.584311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519252 0.000000 3 C 2.414318 1.544160 0.000000 4 C 2.280092 2.414326 1.519251 0.000000 5 H 2.190547 1.113361 2.247134 3.228666 0.000000 6 H 3.228691 2.247134 1.113361 2.190548 2.467386 7 O 1.402408 2.415067 2.415060 1.402408 3.222863 8 O 1.221264 2.511908 3.625124 3.402847 2.915501 9 O 3.402848 3.625133 2.511909 1.221264 4.406415 10 C 2.578687 1.640330 2.585289 3.542014 2.257380 11 C 2.866998 2.488730 2.875802 3.359469 3.451898 12 C 3.359381 2.875778 2.488748 2.867050 3.902998 13 C 3.541964 2.585290 1.640336 2.578682 3.387668 14 H 2.864782 2.266570 3.545834 4.380237 2.565932 15 H 3.224689 3.263710 3.830484 4.041788 4.192129 16 H 4.041675 3.830454 3.263732 3.224742 4.898827 17 H 4.380170 3.545832 2.266572 2.864742 4.297143 18 C 3.862839 2.519966 2.949940 4.288878 2.764291 19 H 4.745106 3.531230 4.004686 5.271112 3.771553 20 H 4.099884 2.663377 3.257808 4.691086 2.429422 21 C 4.288878 2.949973 2.519965 3.862835 3.376354 22 H 5.271080 4.004703 3.531233 4.745100 4.463872 23 H 4.691147 3.257895 2.663397 4.099879 3.395157 6 7 8 9 10 6 H 0.000000 7 O 3.222882 0.000000 8 O 4.406449 2.224426 0.000000 9 O 2.915488 2.224427 4.424332 0.000000 10 C 3.387631 3.502203 3.200388 4.656579 0.000000 11 C 3.903002 3.306345 3.481456 4.250962 1.493276 12 C 3.451914 3.306312 4.250822 3.481571 2.388927 13 C 2.257385 3.502158 4.656507 3.200407 2.585892 14 H 4.297103 4.040077 3.062757 5.539437 1.115265 15 H 4.898839 3.666470 3.490675 4.868889 2.250847 16 H 4.192164 3.666413 4.868708 3.490818 3.435016 17 H 2.565957 4.039997 5.539349 3.062731 3.700764 18 C 3.376263 4.653953 4.618240 5.297849 1.527716 19 H 4.463789 5.566914 5.358853 6.240248 2.195849 20 H 3.394994 5.033953 4.799373 5.754896 2.153880 21 C 2.764259 4.653944 5.297838 4.618239 2.504532 22 H 3.771542 5.566882 6.240193 5.358862 3.285836 23 H 2.429406 5.033974 5.754965 4.799339 3.245603 11 12 13 14 15 11 C 0.000000 12 C 1.344644 0.000000 13 C 2.388929 1.493277 0.000000 14 H 2.182093 3.352072 3.700764 0.000000 15 H 1.095379 2.168175 3.435019 2.476091 0.000000 16 H 2.168174 1.095380 2.250847 4.320751 2.603757 17 H 3.352074 2.182093 1.115264 4.815298 4.320753 18 C 2.510251 2.889548 2.504526 2.198016 3.408227 19 H 2.894140 3.388670 3.285858 2.534514 3.579584 20 H 3.450769 3.869486 3.245569 2.523085 4.308769 21 C 2.889540 2.510244 1.527715 3.487951 3.947392 22 H 3.388624 2.894108 2.195848 4.189279 4.339283 23 H 3.869498 3.450769 2.153882 4.164457 4.949834 16 17 18 19 20 16 H 0.000000 17 H 2.476092 0.000000 18 C 3.947403 3.487949 0.000000 19 H 4.339340 4.189308 1.118698 0.000000 20 H 4.949824 4.164423 1.122523 1.803251 0.000000 21 C 3.408218 2.198017 1.523170 2.184254 2.175356 22 H 3.579550 2.534532 2.184255 2.310631 2.918723 23 H 4.308762 2.523073 2.175357 2.918699 2.279533 21 22 23 21 C 0.000000 22 H 1.118698 0.000000 23 H 1.122523 1.803251 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972658 0.8953440 0.6687485 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1849311427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.145397340508 A.U. after 12 cycles Convg = 0.3610D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=3.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.07D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008544893 0.000111910 0.006801407 2 6 0.023405973 0.005362298 0.027541447 3 6 0.023406839 -0.005362920 0.027544291 4 6 0.008544838 -0.000111492 0.006801869 5 1 -0.000242816 -0.001721947 0.000805763 6 1 -0.000242658 0.001721730 0.000805826 7 8 0.003790716 0.000000341 -0.012169251 8 8 -0.000770247 -0.002734326 -0.003769833 9 8 -0.000769176 0.002735121 -0.003769844 10 6 -0.029969108 -0.009709082 -0.023956001 11 6 0.000754504 -0.000542029 -0.002680507 12 6 0.000754428 0.000541043 -0.002681103 13 6 -0.029968438 0.009708717 -0.023958300 14 1 -0.001319274 -0.000630092 -0.001060733 15 1 0.003747922 0.000725452 0.000213688 16 1 0.003747885 -0.000725793 0.000213690 17 1 -0.001319099 0.000630057 -0.001060806 18 6 -0.005593790 -0.000092067 -0.000249322 19 1 -0.002066279 0.000366120 0.002238669 20 1 0.001611584 0.000159644 0.000200015 21 6 -0.005593822 0.000092705 -0.000249608 22 1 -0.002066359 -0.000365748 0.002238566 23 1 0.001611485 -0.000159644 0.000200078 ------------------------------------------------------------------- Cartesian Forces: Max 0.029969108 RMS 0.009626966 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62318 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352754 1.140133 -0.235964 2 6 0 -0.010851 0.774306 -0.849907 3 6 0 -0.010874 -0.774343 -0.849866 4 6 0 -1.352807 -1.140111 -0.235954 5 1 0 0.103733 1.223842 -1.863706 6 1 0 0.103743 -1.223935 -1.863637 7 8 0 -2.059319 0.000028 0.170422 8 8 0 -1.871622 2.211163 0.037498 9 8 0 -1.871735 -2.211116 0.037492 10 6 0 1.179462 1.288622 0.097621 11 6 0 0.920239 0.672138 1.437550 12 6 0 0.920191 -0.672013 1.437612 13 6 0 1.179386 -1.288642 0.097744 14 1 0 1.175473 2.404399 0.136212 15 1 0 0.659436 1.306451 2.291092 16 1 0 0.659344 -1.306228 2.291213 17 1 0 1.175324 -2.404415 0.136442 18 6 0 2.473315 0.761461 -0.528332 19 1 0 3.369766 1.157227 0.010797 20 1 0 2.525558 1.140804 -1.583155 21 6 0 2.473283 -0.761623 -0.528236 22 1 0 3.369698 -1.157358 0.010977 23 1 0 2.525548 -1.141104 -1.583007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520349 0.000000 3 C 2.417176 1.548649 0.000000 4 C 2.280245 2.417184 1.520348 0.000000 5 H 2.185843 1.114900 2.243602 3.218596 0.000000 6 H 3.218622 2.243602 1.114900 2.185844 2.447777 7 O 1.401507 2.415946 2.415940 1.401506 3.211572 8 O 1.221110 2.512870 3.628092 3.402203 2.914003 9 O 3.402204 3.628100 2.512872 1.221110 4.394994 10 C 2.558407 1.605981 2.563290 3.524543 2.237900 11 C 2.861147 2.471806 2.862089 3.354340 3.445193 12 C 3.354252 2.862065 2.471823 2.861199 3.893529 13 C 3.524493 2.563291 1.605985 2.558401 3.364059 14 H 2.851108 2.244326 3.533295 4.369698 2.557736 15 H 3.234592 3.255509 3.826832 4.052253 4.192610 16 H 4.052141 3.826802 3.255530 3.234644 4.896255 17 H 4.369633 3.533293 2.244327 2.851068 4.279387 18 C 3.855863 2.504926 2.938243 4.282600 2.758973 19 H 4.728993 3.509417 3.987534 5.257503 3.766320 20 H 4.105634 2.665585 3.261746 4.696727 2.439434 21 C 4.282600 2.938277 2.504924 3.855859 3.367539 22 H 5.257471 3.987550 3.509419 4.728988 4.455455 23 H 4.696786 3.261832 2.665604 4.105629 3.396609 6 7 8 9 10 6 H 0.000000 7 O 3.211591 0.000000 8 O 4.395029 2.223065 0.000000 9 O 2.913989 2.223065 4.422280 0.000000 10 C 3.364023 3.486470 3.188073 4.643445 0.000000 11 C 3.893533 3.306827 3.481843 4.250698 1.497550 12 C 3.445207 3.306794 4.250558 3.481957 2.388908 13 C 2.237904 3.486426 4.643374 3.188091 2.577264 14 H 4.279347 4.030639 3.054812 5.531564 1.116452 15 H 4.896267 3.687223 3.507627 4.884549 2.254342 16 H 4.192642 3.687165 4.884369 3.507769 3.437384 17 H 2.557760 4.030560 5.531477 3.054786 3.693243 18 C 3.367448 4.648957 4.615222 5.294887 1.530938 19 H 4.455372 5.553336 5.346367 6.230552 2.195958 20 H 3.396447 5.039593 4.807013 5.761775 2.158433 21 C 2.758941 4.648948 5.294876 4.615221 2.503832 22 H 3.766308 5.553304 6.230496 5.346375 3.284426 23 H 2.439417 5.039613 5.761844 4.806978 3.246541 11 12 13 14 15 11 C 0.000000 12 C 1.344151 0.000000 13 C 2.388911 1.497551 0.000000 14 H 2.181594 3.350092 3.693243 0.000000 15 H 1.094945 2.170424 3.437388 2.472912 0.000000 16 H 2.170423 1.094946 2.254343 4.321941 2.612679 17 H 3.350094 2.181595 1.116452 4.808814 4.321943 18 C 2.506934 2.886516 2.503826 2.196647 3.396517 19 H 2.875955 3.373771 3.284448 2.527070 3.545123 20 H 3.452732 3.871504 3.246507 2.524999 4.303445 21 C 2.886508 2.506927 1.530937 3.485612 3.938982 22 H 3.373724 2.875922 2.195958 4.185262 4.314487 23 H 3.871515 3.452732 2.158436 4.165214 4.947883 16 17 18 19 20 16 H 0.000000 17 H 2.472912 0.000000 18 C 3.938993 3.485610 0.000000 19 H 4.314544 4.185291 1.118444 0.000000 20 H 4.947874 4.165181 1.122177 1.803785 0.000000 21 C 3.396508 2.196648 1.523083 2.185457 2.175964 22 H 3.545090 2.527088 2.185457 2.314585 2.921537 23 H 4.303437 2.524988 2.175965 2.921514 2.281909 21 22 23 21 C 0.000000 22 H 1.118444 0.000000 23 H 1.122177 1.803785 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011572 0.8990151 0.6704276 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7091303907 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.150953818249 A.U. after 12 cycles Convg = 0.3790D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.91D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=8.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=5.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007749062 0.000174424 0.006601343 2 6 0.015677215 0.002970047 0.020624954 3 6 0.015678098 -0.002970801 0.020627196 4 6 0.007749065 -0.000174027 0.006601871 5 1 -0.000166768 -0.001435420 0.000678864 6 1 -0.000166631 0.001435196 0.000678934 7 8 0.003328890 0.000000344 -0.011660849 8 8 -0.000660507 -0.002425077 -0.003712401 9 8 -0.000659509 0.002425846 -0.003712410 10 6 -0.022039575 -0.006302899 -0.017248204 11 6 0.001507786 -0.000276066 -0.002645883 12 6 0.001507683 0.000275038 -0.002646399 13 6 -0.022039156 0.006302656 -0.017249901 14 1 -0.001190334 -0.000412747 -0.000939467 15 1 0.003436039 0.000581287 0.000108401 16 1 0.003436007 -0.000581618 0.000108387 17 1 -0.001190181 0.000412720 -0.000939526 18 6 -0.005507575 -0.000034623 0.000041811 19 1 -0.001906987 0.000232918 0.002053390 20 1 0.001436087 0.000197636 0.000267516 21 6 -0.005507645 0.000035349 0.000041509 22 1 -0.001907065 -0.000232576 0.002053289 23 1 0.001435999 -0.000197605 0.000267572 ------------------------------------------------------------------- Cartesian Forces: Max 0.022039575 RMS 0.007157173 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88180 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347505 1.140295 -0.231260 2 6 0 -0.002155 0.775696 -0.837411 3 6 0 -0.002178 -0.775735 -0.837369 4 6 0 -1.347557 -1.140273 -0.231250 5 1 0 0.102324 1.213082 -1.859131 6 1 0 0.102335 -1.213178 -1.859061 7 8 0 -2.057734 0.000029 0.164191 8 8 0 -1.871979 2.209976 0.035487 9 8 0 -1.872091 -2.209929 0.035481 10 6 0 1.166209 1.285290 0.087418 11 6 0 0.921783 0.671970 1.435646 12 6 0 0.921736 -0.671846 1.435707 13 6 0 1.166134 -1.285311 0.087539 14 1 0 1.165877 2.401979 0.128783 15 1 0 0.687634 1.311293 2.292682 16 1 0 0.687541 -1.311072 2.292803 17 1 0 1.165729 -2.401996 0.129012 18 6 0 2.469342 0.761456 -0.528116 19 1 0 3.354732 1.158618 0.027888 20 1 0 2.537125 1.142795 -1.580822 21 6 0 2.469311 -0.761618 -0.528019 22 1 0 3.354664 -1.158746 0.028067 23 1 0 2.537115 -1.143095 -1.580674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519972 0.000000 3 C 2.418355 1.551431 0.000000 4 C 2.280567 2.418362 1.519971 0.000000 5 H 2.181116 1.116304 2.238372 3.207870 0.000000 6 H 3.207897 2.238371 1.116303 2.181116 2.426260 7 O 1.400362 2.414595 2.414589 1.400361 3.198622 8 O 1.220838 2.513036 3.629395 3.401520 2.912258 9 O 3.401521 3.629402 2.513037 1.220839 4.382337 10 C 2.537979 1.574824 2.543262 3.507695 2.219486 11 C 2.854395 2.455852 2.848886 3.348533 3.438003 12 C 3.348445 2.848863 2.455867 2.854445 3.883342 13 C 3.507645 2.543262 1.574826 2.537973 3.341135 14 H 2.835236 2.223202 3.520748 4.358270 2.548808 15 H 3.246739 3.249639 3.824754 4.064777 4.194017 16 H 4.064666 3.824726 3.249658 3.246789 4.894118 17 H 4.358206 3.520746 2.223201 2.835197 4.260555 18 C 3.847072 2.490816 2.926944 4.274742 2.752878 19 H 4.709408 3.487701 3.969790 5.240569 3.760580 20 H 4.112380 2.671211 3.268262 4.703669 2.451663 21 C 4.274742 2.926978 2.490814 3.847068 3.357666 22 H 5.240537 3.969805 3.487701 4.709402 4.445761 23 H 4.703727 3.268347 2.671228 4.112375 3.399604 6 7 8 9 10 6 H 0.000000 7 O 3.198642 0.000000 8 O 4.382375 2.221472 0.000000 9 O 2.912243 2.221473 4.419906 0.000000 10 C 3.341100 3.471542 3.176213 4.631471 0.000000 11 C 3.883345 3.308417 3.482960 4.251063 1.501208 12 C 3.438016 3.308385 4.250924 3.483073 2.389149 13 C 2.219488 3.471498 4.631401 3.176230 2.570601 14 H 4.260517 4.020235 3.045347 5.523373 1.117455 15 H 4.894129 3.713076 3.529047 4.903687 2.256746 16 H 4.194046 3.713019 4.903509 3.529187 3.440051 17 H 2.548829 4.020158 5.523287 3.045322 3.687521 18 C 3.357576 4.642572 4.611174 5.291012 1.533440 19 H 4.445680 5.536758 5.331408 6.218266 2.192993 20 H 3.399445 5.046158 4.815759 5.770128 2.163964 21 C 2.752845 4.642563 5.291002 4.611172 2.503331 22 H 3.760566 5.536726 6.218210 5.331417 3.281184 23 H 2.451645 5.046178 5.770197 4.815723 3.249456 11 12 13 14 15 11 C 0.000000 12 C 1.343817 0.000000 13 C 2.389152 1.501208 0.000000 14 H 2.181835 3.349038 3.687521 0.000000 15 H 1.094564 2.173028 3.440054 2.469974 0.000000 16 H 2.173027 1.094564 2.256746 4.324181 2.622366 17 H 3.349040 2.181835 1.117455 4.803975 4.324183 18 C 2.501860 2.882021 2.503325 2.195872 3.381376 19 H 2.852691 3.354404 3.281205 2.519368 3.502287 20 H 3.453996 3.873223 3.249422 2.527571 4.295701 21 C 2.882013 2.501853 1.533439 3.484060 3.927810 22 H 3.354356 2.852659 2.192993 4.180872 4.282829 23 H 3.873234 3.453995 2.163966 4.167743 4.944440 16 17 18 19 20 16 H 0.000000 17 H 2.469973 0.000000 18 C 3.927821 3.484057 0.000000 19 H 4.282887 4.180901 1.118388 0.000000 20 H 4.944431 4.167710 1.121697 1.804627 0.000000 21 C 3.381367 2.195873 1.523074 2.186391 2.177104 22 H 3.502253 2.519384 2.186392 2.317363 2.924719 23 H 4.295691 2.527560 2.177105 2.924696 2.285890 21 22 23 21 C 0.000000 22 H 1.118388 0.000000 23 H 1.121697 1.804627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050904 0.9029098 0.6721768 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2624725886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.154880741936 A.U. after 12 cycles Convg = 0.4053D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.65D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.53D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.88D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.94D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006077328 0.000258868 0.005813094 2 6 0.007256637 0.000688237 0.012318340 3 6 0.007257258 -0.000688992 0.012319687 4 6 0.006077369 -0.000258490 0.005813646 5 1 -0.000171651 -0.001022085 0.000450390 6 1 -0.000171548 0.001021874 0.000450448 7 8 0.002290085 0.000000346 -0.010325271 8 8 -0.000586664 -0.001797728 -0.003374141 9 8 -0.000585806 0.001798429 -0.003374111 10 6 -0.012900087 -0.002449039 -0.009705932 11 6 0.002490583 -0.000015417 -0.002153055 12 6 0.002490480 0.000014391 -0.002153415 13 6 -0.012899688 0.002448787 -0.009706742 14 1 -0.000942776 -0.000151645 -0.000714824 15 1 0.002902653 0.000339519 0.000014551 16 1 0.002902629 -0.000339815 0.000014524 17 1 -0.000942642 0.000151617 -0.000714857 18 6 -0.004852588 0.000073257 0.000509038 19 1 -0.001556007 0.000042439 0.001670031 20 1 0.001136621 0.000212996 0.000334949 21 6 -0.004852671 -0.000072461 0.000508734 22 1 -0.001556064 -0.000042158 0.001669926 23 1 0.001136548 -0.000212931 0.000334988 ------------------------------------------------------------------- Cartesian Forces: Max 0.012900087 RMS 0.004392853 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13988 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341395 1.140657 -0.224817 2 6 0 0.002766 0.775753 -0.826715 3 6 0 0.002744 -0.775793 -0.826672 4 6 0 -1.341447 -1.140634 -0.224806 5 1 0 0.099220 1.201990 -1.855146 6 1 0 0.099232 -1.202089 -1.855075 7 8 0 -2.056515 0.000029 0.155346 8 8 0 -1.872590 2.208799 0.032565 9 8 0 -1.872701 -2.208751 0.032559 10 6 0 1.154850 1.284250 0.079226 11 6 0 0.925972 0.671937 1.433319 12 6 0 0.925924 -0.671814 1.433380 13 6 0 1.154776 -1.284271 0.079347 14 1 0 1.154254 2.401606 0.120405 15 1 0 0.725548 1.315780 2.295231 16 1 0 0.725455 -1.315563 2.295352 17 1 0 1.154107 -2.401623 0.120635 18 6 0 2.463869 0.761593 -0.526998 19 1 0 3.336665 1.158007 0.049685 20 1 0 2.551210 1.146193 -1.576365 21 6 0 2.463838 -0.761753 -0.526901 22 1 0 3.336596 -1.158131 0.049863 23 1 0 2.551198 -1.146491 -1.576216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517302 0.000000 3 C 2.416965 1.551546 0.000000 4 C 2.281291 2.416970 1.517301 0.000000 5 H 2.176490 1.117431 2.231298 3.197095 0.000000 6 H 3.197124 2.231298 1.117431 2.176490 2.404079 7 O 1.398911 2.409737 2.409732 1.398910 3.183392 8 O 1.220386 2.511761 3.628079 3.401037 2.909493 9 O 3.401038 3.628085 2.511761 1.220386 4.368645 10 C 2.518790 1.551320 2.528196 3.493423 2.205202 11 C 2.847818 2.443531 2.838280 3.343050 3.431979 12 C 3.342963 2.838257 2.443544 2.847867 3.874144 13 C 3.493374 2.528196 1.551321 2.518783 3.322342 14 H 2.817345 2.205982 3.509814 4.346856 2.540665 15 H 3.263980 3.249706 3.826670 4.081302 4.198912 16 H 4.081193 3.826642 3.249722 3.264029 4.894577 17 H 4.346794 3.509812 2.205981 2.817306 4.242938 18 C 3.836018 2.479326 2.917275 4.264999 2.747634 19 H 4.686139 3.468296 3.952545 5.219562 3.756510 20 H 4.120569 2.682120 3.278833 4.712650 2.468418 21 C 4.264999 2.917308 2.479322 3.836014 3.348423 22 H 5.219528 3.952559 3.468294 4.686133 4.436196 23 H 4.712707 3.278915 2.682136 4.120562 3.406665 6 7 8 9 10 6 H 0.000000 7 O 3.183414 0.000000 8 O 4.368686 2.219813 0.000000 9 O 2.909476 2.219814 4.417551 0.000000 10 C 3.322308 3.459463 3.165811 4.622695 0.000000 11 C 3.874147 3.313594 3.486546 4.253594 1.503623 12 C 3.431990 3.313561 4.253457 3.486657 2.390048 13 C 2.205202 3.459420 4.622626 3.165828 2.568522 14 H 4.242901 4.009716 3.034249 5.515937 1.118115 15 H 4.894587 3.748358 3.559138 4.928783 2.257426 16 H 4.198938 3.748302 4.928608 3.559274 3.443055 17 H 2.540684 4.009642 5.515854 3.034225 3.686106 18 C 3.348335 4.634592 4.605691 5.286008 1.534342 19 H 4.436117 5.517106 5.314206 6.202648 2.185663 20 H 3.406509 5.054072 4.825743 5.780595 2.170221 21 C 2.747599 4.634583 5.285999 4.605688 2.503391 22 H 3.756495 5.517074 6.202591 5.314215 3.275073 23 H 2.468399 5.054091 5.780662 4.825706 3.255577 11 12 13 14 15 11 C 0.000000 12 C 1.343752 0.000000 13 C 2.390051 1.503624 0.000000 14 H 2.183486 3.349918 3.686106 0.000000 15 H 1.094347 2.175654 3.443058 2.468334 0.000000 16 H 2.175653 1.094347 2.257426 4.328003 2.631344 17 H 3.349920 2.183485 1.118115 4.803229 4.328004 18 C 2.493192 2.874546 2.503386 2.196330 3.360633 19 H 2.821728 3.327841 3.275094 2.512859 3.447506 20 H 3.453189 3.873664 3.255544 2.531122 4.283813 21 C 2.874537 2.493185 1.534342 3.484374 3.911806 22 H 3.327794 2.821695 2.185663 4.176042 4.240223 23 H 3.873674 3.453188 2.170223 4.173605 4.938004 16 17 18 19 20 16 H 0.000000 17 H 2.468332 0.000000 18 C 3.911818 3.484371 0.000000 19 H 4.240281 4.176070 1.118696 0.000000 20 H 4.937997 4.173572 1.121034 1.805857 0.000000 21 C 3.360624 2.196331 1.523347 2.186266 2.179281 22 H 3.447472 2.512875 2.186267 2.316138 2.927688 23 H 4.283802 2.531111 2.179282 2.927665 2.292684 21 22 23 21 C 0.000000 22 H 1.118696 0.000000 23 H 1.121034 1.805857 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085644 0.9067153 0.6737653 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7869430890 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.157170171412 A.U. after 12 cycles Convg = 0.5030D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=7.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003189012 0.000318825 0.003986490 2 6 0.000878628 -0.000470641 0.004550669 3 6 0.000878884 0.000470007 0.004551177 4 6 0.003189042 -0.000318470 0.003986992 5 1 -0.000226285 -0.000486788 0.000188721 6 1 -0.000226236 0.000486633 0.000188750 7 8 0.000347537 0.000000333 -0.007645278 8 8 -0.000602857 -0.000743637 -0.002552506 9 8 -0.000602265 0.000744198 -0.002552367 10 6 -0.004944626 0.000544220 -0.003277256 11 6 0.003591858 0.000199775 -0.001057674 12 6 0.003591815 -0.000200722 -0.001057789 13 6 -0.004944141 -0.000544550 -0.003277285 14 1 -0.000561924 0.000055653 -0.000377988 15 1 0.002062189 -0.000010086 -0.000086673 16 1 0.002062182 0.000009858 -0.000086704 17 1 -0.000561809 -0.000055685 -0.000377994 18 6 -0.003277009 0.000198157 0.001064437 19 1 -0.000964376 -0.000150067 0.001014297 20 1 0.000680927 0.000163465 0.000369817 21 6 -0.003277042 -0.000197361 0.001064155 22 1 -0.000964378 0.000150249 0.001014186 23 1 0.000680870 -0.000163367 0.000369820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645278 RMS 0.002110673 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39581 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337368 1.141268 -0.218166 2 6 0 0.002302 0.774989 -0.820449 3 6 0 0.002281 -0.775030 -0.820405 4 6 0 -1.337421 -1.141245 -0.218154 5 1 0 0.092656 1.194754 -1.852771 6 1 0 0.092669 -1.194856 -1.852700 7 8 0 -2.058523 0.000030 0.143804 8 8 0 -1.874033 2.208631 0.028736 9 8 0 -1.874144 -2.208582 0.028731 10 6 0 1.147357 1.286573 0.074934 11 6 0 0.936792 0.672051 1.431746 12 6 0 0.936744 -0.671931 1.431807 13 6 0 1.147284 -1.286595 0.075055 14 1 0 1.142909 2.404195 0.113886 15 1 0 0.772949 1.317219 2.300275 16 1 0 0.772855 -1.317007 2.300396 17 1 0 1.142766 -2.404213 0.114115 18 6 0 2.457986 0.761998 -0.523813 19 1 0 3.320470 1.154040 0.072060 20 1 0 2.564757 1.150331 -1.569185 21 6 0 2.457955 -0.762156 -0.523718 22 1 0 3.320402 -1.154160 0.072234 23 1 0 2.564744 -1.150627 -1.569036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513811 0.000000 3 C 2.414446 1.550019 0.000000 4 C 2.282513 2.414450 1.513809 0.000000 5 H 2.172502 1.118059 2.225758 3.189668 0.000000 6 H 3.189699 2.225757 1.118059 2.172503 2.389609 7 O 1.397681 2.403611 2.403607 1.397680 3.168793 8 O 1.219931 2.509398 3.625441 3.401554 2.904459 9 O 3.401556 3.625445 2.509397 1.219932 4.357872 10 C 2.506169 1.540967 2.522507 3.486305 2.199289 11 C 2.848540 2.440543 2.835408 3.343988 3.431303 12 C 3.343903 2.835386 2.440555 2.848588 3.871105 13 C 3.486258 2.522507 1.540967 2.506163 3.314491 14 H 2.803037 2.197334 3.504483 4.339634 2.536438 15 H 3.290432 3.259881 3.835372 4.103680 4.210177 16 H 4.103573 3.835345 3.259896 3.290479 4.901062 17 H 4.339575 3.504482 2.197333 2.803001 4.233667 18 C 3.826484 2.473569 2.912200 4.256862 2.747398 19 H 4.666889 3.456948 3.940582 5.200817 3.758379 20 H 4.129397 2.695860 3.291500 4.722668 2.488710 21 C 4.256861 2.912232 2.473565 3.826480 3.345223 22 H 5.200783 3.940594 3.456946 4.666884 4.431860 23 H 4.722723 3.291578 2.695875 4.129390 3.419435 6 7 8 9 10 6 H 0.000000 7 O 3.168817 0.000000 8 O 4.357916 2.219278 0.000000 9 O 2.904440 2.219280 4.417213 0.000000 10 C 3.314458 3.455084 3.159292 4.620358 0.000000 11 C 3.871107 3.329012 3.497178 4.262377 1.504298 12 C 3.431312 3.328980 4.262243 3.497286 2.391903 13 C 2.199288 3.455044 4.620293 3.159308 2.573168 14 H 4.233631 4.003757 3.024473 5.512492 1.118309 15 H 4.901071 3.795074 3.600141 4.959665 2.256826 16 H 4.210199 3.795020 4.959494 3.600274 3.445513 17 H 2.536456 4.003688 5.512413 3.024451 3.690997 18 C 3.345137 4.628732 4.600484 5.281761 1.533436 19 H 4.431784 5.501859 5.300651 6.188143 2.177153 20 H 3.419284 5.062830 4.834895 5.791327 2.175020 21 C 2.747363 4.628724 5.281752 4.600481 2.504664 22 H 3.758363 5.501828 6.188086 5.300661 3.267921 23 H 2.488690 5.062848 5.791393 4.834858 3.263674 11 12 13 14 15 11 C 0.000000 12 C 1.343982 0.000000 13 C 2.391906 1.504298 0.000000 14 H 2.186221 3.352905 3.690997 0.000000 15 H 1.094271 2.176645 3.445515 2.469552 0.000000 16 H 2.176644 1.094271 2.256825 4.331871 2.634225 17 H 3.352906 2.186220 1.118309 4.808408 4.331872 18 C 2.479180 2.862652 2.504659 2.198386 3.335131 19 H 2.786213 3.296245 3.267942 2.511257 3.388427 20 H 3.447406 3.870015 3.263643 2.535065 4.267452 21 C 2.862643 2.479173 1.533436 3.487358 3.890756 22 H 3.296197 2.786181 2.177152 4.171942 4.190632 23 H 3.870023 3.447404 2.175022 4.182177 4.926699 16 17 18 19 20 16 H 0.000000 17 H 2.469550 0.000000 18 C 3.890769 3.487356 0.000000 19 H 4.190691 4.171969 1.119214 0.000000 20 H 4.926695 4.182146 1.120270 1.806876 0.000000 21 C 3.335122 2.198387 1.524154 2.184191 2.182205 22 H 3.388395 2.511272 2.184192 2.308200 2.928470 23 H 4.267441 2.535054 2.182206 2.928448 2.300958 21 22 23 21 C 0.000000 22 H 1.119214 0.000000 23 H 1.120270 1.806876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100988 0.9086195 0.6741543 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0429142387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158295267444 A.U. after 12 cycles Convg = 0.4858D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=5.99D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168865 0.000198420 0.001345859 2 6 -0.000643583 -0.000186273 0.001077727 3 6 -0.000643497 0.000185862 0.001077947 4 6 0.000168869 -0.000198155 0.001346242 5 1 -0.000163881 -0.000094954 0.000062222 6 1 -0.000163882 0.000094876 0.000062238 7 8 -0.001691315 0.000000260 -0.004276006 8 8 -0.000705436 0.000164537 -0.001398286 9 8 -0.000705219 -0.000164184 -0.001397956 10 6 -0.001353406 0.000846707 -0.000485219 11 6 0.003891892 0.000236055 0.000165819 12 6 0.003891980 -0.000236814 0.000165864 13 6 -0.001352990 -0.000846969 -0.000485168 14 1 -0.000210522 0.000061568 -0.000090893 15 1 0.001142787 -0.000220709 -0.000172828 16 1 0.001142807 0.000220562 -0.000172846 17 1 -0.000210433 -0.000061593 -0.000090905 18 6 -0.001162738 0.000179019 0.001021535 19 1 -0.000359682 -0.000130752 0.000349043 20 1 0.000240871 0.000042958 0.000262717 21 6 -0.001162688 -0.000178389 0.001021264 22 1 -0.000359633 0.000130828 0.000348955 23 1 0.000240835 -0.000042861 0.000262674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276006 RMS 0.001061322 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64815 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339452 1.141645 -0.216040 2 6 0 -0.000296 0.774604 -0.816084 3 6 0 -0.000317 -0.774647 -0.816039 4 6 0 -1.339504 -1.141621 -0.216027 5 1 0 0.087329 1.192476 -1.849824 6 1 0 0.087340 -1.192580 -1.849751 7 8 0 -2.066382 0.000030 0.131973 8 8 0 -1.877015 2.209696 0.025069 9 8 0 -1.877125 -2.209646 0.025065 10 6 0 1.143958 1.288766 0.074379 11 6 0 0.954097 0.672129 1.433160 12 6 0 0.954051 -0.672012 1.433221 13 6 0 1.143887 -1.288789 0.074500 14 1 0 1.136213 2.406398 0.111976 15 1 0 0.818260 1.316366 2.306868 16 1 0 0.818168 -1.316159 2.306988 17 1 0 1.136074 -2.406417 0.112203 18 6 0 2.455200 0.762415 -0.520546 19 1 0 3.312945 1.151271 0.084558 20 1 0 2.571995 1.152268 -1.563656 21 6 0 2.455170 -0.762571 -0.520452 22 1 0 3.312879 -1.151388 0.084728 23 1 0 2.571980 -1.152558 -1.563510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512651 0.000000 3 C 2.413598 1.549251 0.000000 4 C 2.283266 2.413600 1.512649 0.000000 5 H 2.169686 1.118442 2.223952 3.186401 0.000000 6 H 3.186433 2.223952 1.118442 2.169686 2.385056 7 O 1.397435 2.401560 2.401557 1.397434 3.160366 8 O 1.219770 2.507808 3.624329 3.402700 2.899760 9 O 3.402702 3.624331 2.507806 1.219770 4.353013 10 C 2.504659 1.538377 2.521881 3.486933 2.197338 11 C 2.863682 2.445499 2.839536 3.357099 3.435117 12 C 3.357018 2.839515 2.445510 2.863729 3.873746 13 C 3.486889 2.521881 1.538377 2.504655 3.313006 14 H 2.799305 2.194470 3.503135 4.338802 2.534250 15 H 3.324351 3.273586 3.846420 4.130695 4.222285 16 H 4.130593 3.846395 3.273599 3.324397 4.909833 17 H 4.338747 3.503134 2.194469 2.799273 4.231010 18 C 3.825693 2.473247 2.911948 4.256509 2.749318 19 H 4.662108 3.454070 3.936742 5.195478 3.761400 20 H 4.137100 2.705212 3.299805 4.730523 2.501414 21 C 4.256508 2.911978 2.473243 3.825690 3.346059 22 H 5.195444 3.936754 3.454067 4.662104 4.431744 23 H 4.730576 3.299879 2.705225 4.137093 3.428506 6 7 8 9 10 6 H 0.000000 7 O 3.160391 0.000000 8 O 4.353059 2.220340 0.000000 9 O 2.899739 2.220342 4.419342 0.000000 10 C 3.312974 3.459833 3.158611 4.622583 0.000000 11 C 3.873747 3.356799 3.515968 4.278222 1.504186 12 C 3.435125 3.356770 4.278092 3.516074 2.393151 13 C 2.197337 3.459796 4.622520 3.158629 2.577556 14 H 4.230975 4.005948 3.020892 5.513223 1.118291 15 H 4.909841 3.845006 3.642685 4.990440 2.256291 16 H 4.222305 3.844955 4.990273 3.642815 3.446204 17 H 2.534267 4.005884 5.513148 3.020875 3.695386 18 C 3.345976 4.631600 4.600045 5.282034 1.533081 19 H 4.431672 5.501342 5.297121 6.183538 2.173364 20 H 3.428362 5.071227 4.841063 5.798376 2.177402 21 C 2.749284 4.631592 5.282025 4.600043 2.506209 22 H 3.761383 5.501313 6.183482 5.297132 3.264763 23 H 2.501394 5.071245 5.798439 4.841027 3.268331 11 12 13 14 15 11 C 0.000000 12 C 1.344142 0.000000 13 C 2.393153 1.504186 0.000000 14 H 2.187780 3.354919 3.695386 0.000000 15 H 1.094010 2.176085 3.446206 2.471197 0.000000 16 H 2.176084 1.094010 2.256290 4.333205 2.632525 17 H 3.354920 2.187780 1.118291 4.812816 4.333206 18 C 2.465447 2.851006 2.506205 2.200566 3.313714 19 H 2.759070 3.272253 3.264783 2.512819 3.345052 20 H 3.439336 3.863549 3.268303 2.538120 4.252466 21 C 2.850997 2.465440 1.533080 3.490269 3.872362 22 H 3.272206 2.759041 2.173364 4.170906 4.153413 23 H 3.863555 3.439333 2.177403 4.187464 4.914361 16 17 18 19 20 16 H 0.000000 17 H 2.471196 0.000000 18 C 3.872376 3.490267 0.000000 19 H 4.153471 4.170933 1.119413 0.000000 20 H 4.914359 4.187435 1.119690 1.807102 0.000000 21 C 3.313706 2.200567 1.524987 2.182798 2.183697 22 H 3.345022 2.512833 2.182799 2.302659 2.927953 23 H 4.252455 2.538110 2.183698 2.927932 2.304826 21 22 23 21 C 0.000000 22 H 1.119413 0.000000 23 H 1.119690 1.807102 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098436 0.9067679 0.6726424 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9039045849 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.158890689671 A.U. after 12 cycles Convg = 0.2907D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.17D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.99D-05 Max=3.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.31D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746724 0.000018662 0.000009015 2 6 -0.000414528 -0.000057330 0.000854068 3 6 -0.000414524 0.000057146 0.000854200 4 6 -0.000746707 -0.000018529 0.000009321 5 1 -0.000044194 -0.000022408 0.000058955 6 1 -0.000044214 0.000022374 0.000058969 7 8 -0.002096605 0.000000150 -0.002656671 8 8 -0.000837205 0.000218908 -0.000777095 9 8 -0.000837212 -0.000218695 -0.000776612 10 6 -0.000264802 0.000178720 0.000236258 11 6 0.002985228 0.000131797 0.000629895 12 6 0.002985410 -0.000132341 0.000629893 13 6 -0.000264498 -0.000178848 0.000236132 14 1 -0.000054863 0.000007363 0.000004617 15 1 0.000610047 -0.000134323 -0.000105604 16 1 0.000610086 0.000134234 -0.000105625 17 1 -0.000054804 -0.000007378 0.000004588 18 6 -0.000169229 0.000067369 0.000277491 19 1 -0.000068796 -0.000025789 0.000072211 20 1 0.000053038 0.000005651 0.000068346 21 6 -0.000169169 -0.000066966 0.000277204 22 1 -0.000068754 0.000025812 0.000072152 23 1 0.000053018 -0.000005580 0.000068293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985410 RMS 0.000733554 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25338 NET REACTION COORDINATE UP TO THIS POINT = 4.90153 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344237 1.141754 -0.216811 2 6 0 -0.002231 0.774348 -0.809703 3 6 0 -0.002252 -0.774391 -0.809658 4 6 0 -1.344289 -1.141729 -0.216796 5 1 0 0.085858 1.190891 -1.844406 6 1 0 0.085867 -1.190998 -1.844332 7 8 0 -2.076867 0.000031 0.119387 8 8 0 -1.881742 2.210440 0.021489 9 8 0 -1.881852 -2.210389 0.021488 10 6 0 1.143864 1.289279 0.076541 11 6 0 0.971992 0.672136 1.437253 12 6 0 0.971946 -0.672022 1.437314 13 6 0 1.143795 -1.289302 0.076661 14 1 0 1.134443 2.406889 0.113560 15 1 0 0.855259 1.316024 2.313711 16 1 0 0.855170 -1.315822 2.313831 17 1 0 1.134308 -2.406909 0.113786 18 6 0 2.454614 0.762649 -0.520574 19 1 0 3.311877 1.150628 0.085898 20 1 0 2.572555 1.152945 -1.563093 21 6 0 2.454583 -0.762802 -0.520482 22 1 0 3.311812 -1.150743 0.086063 23 1 0 2.572539 -1.153230 -1.562950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512444 0.000000 3 C 2.413297 1.548739 0.000000 4 C 2.283482 2.413298 1.512443 0.000000 5 H 2.167175 1.118873 2.222792 3.183638 0.000000 6 H 3.183670 2.222792 1.118874 2.167175 2.381889 7 O 1.397608 2.401435 2.401433 1.397607 3.154681 8 O 1.219750 2.507150 3.623880 3.403332 2.896980 9 O 3.403333 3.623881 2.507148 1.219750 4.349960 10 C 2.509675 1.537568 2.521441 3.490952 2.195244 11 C 2.884681 2.451197 2.844328 3.375076 3.438550 12 C 3.374999 2.844309 2.451208 2.884727 3.876246 13 C 3.490911 2.521442 1.537569 2.509672 3.310753 14 H 2.802421 2.193087 3.502135 4.341190 2.532156 15 H 3.357335 3.283964 3.854944 4.157166 4.230552 16 H 4.157069 3.854921 3.283976 3.357380 4.915932 17 H 4.341138 3.502134 2.193087 2.802393 4.228230 18 C 3.829786 2.473826 2.912431 4.260351 2.747167 19 H 4.665952 3.453548 3.935882 5.198692 3.759640 20 H 4.141722 2.709327 3.303320 4.734946 2.502847 21 C 4.260350 2.912459 2.473823 3.829783 3.343734 22 H 5.198660 3.935893 3.453546 4.665949 4.429080 23 H 4.734995 3.303389 2.709339 4.141715 3.428952 6 7 8 9 10 6 H 0.000000 7 O 3.154705 0.000000 8 O 4.350006 2.221163 0.000000 9 O 2.896958 2.221164 4.420829 0.000000 10 C 3.310723 3.469453 3.163205 4.626626 0.000000 11 C 3.876246 3.388810 3.537593 4.296250 1.503976 12 C 3.438557 3.388783 4.296124 3.537697 2.393315 13 C 2.195242 3.469419 4.626566 3.163224 2.578581 14 H 4.228196 4.013167 3.023978 5.515956 1.118263 15 H 4.915938 3.891563 3.680413 5.018133 2.255867 16 H 4.230571 3.891516 5.017972 3.680540 3.446065 17 H 2.532171 4.013108 5.515885 3.023965 3.696387 18 C 3.343655 4.639553 4.603685 5.285615 1.533607 19 H 4.429011 5.510313 5.301040 6.186712 2.172461 20 H 3.428817 5.077113 4.844580 5.802126 2.179023 21 C 2.747134 4.639546 5.285605 4.603685 2.507081 22 H 3.759623 5.510286 6.186657 5.301054 3.264015 23 H 2.502827 5.077130 5.802185 4.844547 3.270304 11 12 13 14 15 11 C 0.000000 12 C 1.344158 0.000000 13 C 2.393317 1.503976 0.000000 14 H 2.188132 3.355357 3.696387 0.000000 15 H 1.093800 2.175779 3.446066 2.471557 0.000000 16 H 2.175779 1.093800 2.255867 4.333332 2.631847 17 H 3.355358 2.188131 1.118263 4.813797 4.333332 18 C 2.457529 2.844276 2.507078 2.201932 3.301111 19 H 2.744116 3.259394 3.264035 2.513996 3.320463 20 H 3.434393 3.859390 3.270278 2.540021 4.243266 21 C 2.844267 2.457523 1.533606 3.491665 3.861607 22 H 3.259350 2.744089 2.172461 4.171144 4.133039 23 H 3.859395 3.434391 2.179025 4.189661 4.906604 16 17 18 19 20 16 H 0.000000 17 H 2.471555 0.000000 18 C 3.861621 3.491663 0.000000 19 H 4.133094 4.171169 1.119480 0.000000 20 H 4.906604 4.189634 1.119413 1.807145 0.000000 21 C 3.301104 2.201933 1.525451 2.182628 2.184272 22 H 3.320435 2.514009 2.182628 2.301371 2.928002 23 H 4.243256 2.540012 2.184272 2.927983 2.306175 21 22 23 21 C 0.000000 22 H 1.119480 0.000000 23 H 1.119413 1.807145 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093983 0.9028042 0.6703310 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6067857025 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159298823299 A.U. after 11 cycles Convg = 0.7063D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.18D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.75D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617766 -0.000011555 -0.000113357 2 6 -0.000173452 -0.000027361 0.000916600 3 6 -0.000173478 0.000027277 0.000916668 4 6 -0.000617755 0.000011630 -0.000113098 5 1 -0.000003260 -0.000016464 0.000066573 6 1 -0.000003282 0.000016447 0.000066578 7 8 -0.001662683 0.000000092 -0.002178321 8 8 -0.000882143 0.000055327 -0.000608202 9 8 -0.000882156 -0.000055163 -0.000607663 10 6 0.000126208 0.000004723 0.000442088 11 6 0.002085512 0.000061683 0.000635669 12 6 0.002085688 -0.000062106 0.000635611 13 6 0.000126429 -0.000004797 0.000441893 14 1 0.000000489 -0.000002727 0.000032448 15 1 0.000351706 -0.000058925 -0.000027785 16 1 0.000351744 0.000058869 -0.000027813 17 1 0.000000529 0.000002719 0.000032414 18 6 -0.000042482 0.000020228 -0.000206777 19 1 0.000009694 -0.000002316 -0.000031709 20 1 -0.000023407 0.000004773 -0.000016473 21 6 -0.000042433 -0.000019962 -0.000207070 22 1 0.000009717 0.000002322 -0.000031761 23 1 -0.000023419 -0.000004716 -0.000016515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178321 RMS 0.000572837 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15840 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348809 1.141879 -0.217727 2 6 0 -0.003070 0.774242 -0.801482 3 6 0 -0.003091 -0.774286 -0.801437 4 6 0 -1.348860 -1.141854 -0.217709 5 1 0 0.086368 1.189196 -1.837208 6 1 0 0.086375 -1.189304 -1.837134 7 8 0 -2.087267 0.000032 0.105717 8 8 0 -1.887715 2.210539 0.017540 9 8 0 -1.887825 -2.210487 0.017543 10 6 0 1.145673 1.289367 0.080407 11 6 0 0.988505 0.672117 1.442576 12 6 0 0.988461 -0.672007 1.442636 13 6 0 1.145605 -1.289391 0.080525 14 1 0 1.135646 2.406948 0.117398 15 1 0 0.885177 1.315907 2.320673 16 1 0 0.885091 -1.315711 2.320791 17 1 0 1.135516 -2.406968 0.117619 18 6 0 2.454161 0.762779 -0.523431 19 1 0 3.313825 1.150543 0.079802 20 1 0 2.567927 1.153264 -1.566240 21 6 0 2.454131 -0.762931 -0.523341 22 1 0 3.313763 -1.150659 0.079961 23 1 0 2.567909 -1.153543 -1.566102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512264 0.000000 3 C 2.413164 1.548528 0.000000 4 C 2.283733 2.413166 1.512263 0.000000 5 H 2.164414 1.119336 2.221730 3.180636 0.000000 6 H 3.180667 2.221730 1.119336 2.164414 2.378500 7 O 1.397767 2.401311 2.401309 1.397767 3.148612 8 O 1.219756 2.507117 3.623770 3.403563 2.894863 9 O 3.403565 3.623771 2.507114 1.219756 4.346882 10 C 2.516560 1.537105 2.521105 3.496055 2.193036 11 C 2.905222 2.455493 2.847971 3.392685 3.440668 12 C 3.392612 2.847953 2.455503 2.905266 3.877528 13 C 3.496016 2.521105 1.537105 2.516559 3.308031 14 H 2.808064 2.192429 3.501604 4.345005 2.530689 15 H 3.385919 3.290933 3.860764 4.180299 4.235814 16 H 4.180207 3.860742 3.290944 3.385963 4.919499 17 H 4.344956 3.501603 2.192428 2.808039 4.225453 18 C 3.834025 2.472939 2.911691 4.264278 2.741220 19 H 4.672125 3.452543 3.934906 5.204252 3.754051 20 H 4.142395 2.708973 3.303106 4.735750 2.496567 21 C 4.264276 2.911717 2.472935 3.834024 3.338165 22 H 5.204222 3.934916 3.452541 4.672124 4.423407 23 H 4.735796 3.303170 2.708984 4.142389 3.423445 6 7 8 9 10 6 H 0.000000 7 O 3.148636 0.000000 8 O 4.346927 2.221247 0.000000 9 O 2.894841 2.221249 4.421026 0.000000 10 C 3.308002 3.480650 3.170797 4.631958 0.000000 11 C 3.877527 3.420418 3.559509 4.314325 1.503729 12 C 3.440674 3.420393 4.314204 3.559611 2.393192 13 C 2.193034 3.480618 4.631901 3.170817 2.578757 14 H 4.225422 4.022506 3.031379 5.520150 1.118239 15 H 4.919504 3.933571 3.713989 5.042758 2.255516 16 H 4.235831 3.933528 5.042604 3.714113 3.445817 17 H 2.530704 4.022452 5.520083 3.031371 3.696536 18 C 3.338091 4.647815 4.608747 5.290162 1.534293 19 H 4.423343 5.522332 5.308812 6.193349 2.172592 20 H 3.423318 5.078998 4.845506 5.803182 2.180087 21 C 2.741188 4.647809 5.290151 4.608748 2.507688 22 H 3.754035 5.522307 6.193296 5.308827 3.264099 23 H 2.496548 5.079014 5.803237 4.845475 3.271323 11 12 13 14 15 11 C 0.000000 12 C 1.344125 0.000000 13 C 2.393194 1.503729 0.000000 14 H 2.188009 3.355277 3.696536 0.000000 15 H 1.093708 2.175643 3.445818 2.471341 0.000000 16 H 2.175642 1.093708 2.255516 4.333118 2.631619 17 H 3.355278 2.188009 1.118239 4.813917 4.333119 18 C 2.453884 2.841180 2.507685 2.202824 3.294933 19 H 2.737364 3.253663 3.264117 2.514842 3.308652 20 H 3.432062 3.857417 3.271299 2.541218 4.238655 21 C 2.841171 2.453879 1.534293 3.492432 3.856371 22 H 3.253622 2.737338 2.172592 4.171590 4.123442 23 H 3.857421 3.432060 2.180088 4.190781 4.902733 16 17 18 19 20 16 H 0.000000 17 H 2.471340 0.000000 18 C 3.856384 3.492431 0.000000 19 H 4.123493 4.171613 1.119497 0.000000 20 H 4.902733 4.190757 1.119318 1.807160 0.000000 21 C 3.294927 2.202825 1.525710 2.182714 2.184580 22 H 3.308627 2.514855 2.182714 2.301202 2.928192 23 H 4.238645 2.541209 2.184581 2.928174 2.306808 21 22 23 21 C 0.000000 22 H 1.119497 0.000000 23 H 1.119318 1.807160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090221 0.8984019 0.6679643 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2935885613 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159612772976 A.U. after 11 cycles Convg = 0.8652D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.24D-07 Max=4.90D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.05D-08 Max=5.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437587 -0.000014177 -0.000063214 2 6 -0.000059414 -0.000010681 0.000835414 3 6 -0.000059444 0.000010647 0.000835445 4 6 -0.000437568 0.000014248 -0.000062990 5 1 0.000006628 -0.000013446 0.000062156 6 1 0.000006606 0.000013437 0.000062156 7 8 -0.001169707 0.000000063 -0.001773039 8 8 -0.000781820 -0.000023929 -0.000524566 9 8 -0.000781781 0.000024073 -0.000524013 10 6 0.000224999 -0.000008834 0.000445638 11 6 0.001490574 0.000030981 0.000534355 12 6 0.001490729 -0.000031349 0.000534273 13 6 0.000225170 0.000008774 0.000445433 14 1 0.000016427 -0.000002325 0.000037298 15 1 0.000222796 -0.000028618 0.000004299 16 1 0.000222824 0.000028574 0.000004272 17 1 0.000016458 0.000002318 0.000037263 18 6 -0.000063464 0.000012363 -0.000347302 19 1 0.000016779 -0.000000800 -0.000069332 20 1 -0.000051277 0.000000446 -0.000028278 21 6 -0.000063428 -0.000012171 -0.000347571 22 1 0.000016790 0.000000799 -0.000069387 23 1 -0.000051291 -0.000000394 -0.000028312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773039 RMS 0.000450032 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25817 NET REACTION COORDINATE UP TO THIS POINT = 5.41657 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352920 1.142046 -0.218423 2 6 0 -0.003304 0.774234 -0.792396 3 6 0 -0.003326 -0.774278 -0.792350 4 6 0 -1.352971 -1.142020 -0.218403 5 1 0 0.087698 1.187435 -1.829195 6 1 0 0.087702 -1.187544 -1.829121 7 8 0 -2.096925 0.000032 0.091908 8 8 0 -1.894236 2.210312 0.013128 9 8 0 -1.894345 -2.210259 0.013136 10 6 0 1.148260 1.289435 0.085101 11 6 0 1.004029 0.672091 1.448367 12 6 0 1.003987 -0.671986 1.448426 13 6 0 1.148194 -1.289460 0.085217 14 1 0 1.138127 2.406981 0.122360 15 1 0 0.911310 1.315796 2.327677 16 1 0 0.911227 -1.315606 2.327793 17 1 0 1.138000 -2.407002 0.122577 18 6 0 2.453383 0.762871 -0.527667 19 1 0 3.316875 1.150625 0.070032 20 1 0 2.560392 1.153396 -1.571153 21 6 0 2.453354 -0.763021 -0.527581 22 1 0 3.316815 -1.150741 0.070184 23 1 0 2.560373 -1.153669 -1.571020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512017 0.000000 3 C 2.413108 1.548511 0.000000 4 C 2.284066 2.413110 1.512016 0.000000 5 H 2.161487 1.119807 2.220732 3.177505 0.000000 6 H 3.177535 2.220732 1.119807 2.161486 2.374979 7 O 1.397871 2.400964 2.400963 1.397871 3.142155 8 O 1.219767 2.507352 3.623825 3.403631 2.892834 9 O 3.403632 3.623826 2.507350 1.219767 4.343617 10 C 2.523837 1.536728 2.520909 3.501463 2.190827 11 C 2.924766 2.458896 2.850888 3.409483 3.442042 12 C 3.409414 2.850871 2.458906 2.924808 3.878122 13 C 3.501427 2.520909 1.536729 2.523837 3.305243 14 H 2.814517 2.192147 3.501431 4.349379 2.529675 15 H 3.411679 3.296159 3.865170 4.201232 4.239622 16 H 4.201147 3.865149 3.296170 3.411721 4.921785 17 H 4.349334 3.501430 2.192146 2.814496 4.222858 18 C 3.837623 2.470936 2.910036 4.267621 2.733257 19 H 4.678704 3.450948 3.933534 5.210267 3.746466 20 H 4.140534 2.706061 3.300775 4.734267 2.486355 21 C 4.267620 2.910059 2.470932 3.837622 3.330886 22 H 5.210239 3.933543 3.450946 4.678703 4.416096 23 H 4.734309 3.300833 2.706071 4.140528 3.414900 6 7 8 9 10 6 H 0.000000 7 O 3.142178 0.000000 8 O 4.343660 2.220952 0.000000 9 O 2.892813 2.220953 4.420572 0.000000 10 C 3.305216 3.491967 3.179619 4.637940 0.000000 11 C 3.878121 3.450733 3.581337 4.332252 1.503466 12 C 3.442047 3.450711 4.332138 3.581434 2.393040 13 C 2.190826 3.491938 4.637885 3.179640 2.578894 14 H 4.222828 4.032355 3.040696 5.525100 1.118213 15 H 4.921789 3.972326 3.745448 5.065754 2.255213 16 H 4.239637 3.972287 5.065610 3.745568 3.445590 17 H 2.529689 4.032306 5.525036 3.040691 3.696641 18 C 3.330818 4.655223 4.614037 5.294782 1.534959 19 H 4.416036 5.534761 5.318069 6.201258 2.173106 20 H 3.414783 5.078053 4.844660 5.802485 2.180780 21 C 2.733228 4.655218 5.294772 4.614039 2.508231 22 H 3.746450 5.534739 6.201208 5.318085 3.264554 23 H 2.486336 5.078068 5.802536 4.844631 3.271934 11 12 13 14 15 11 C 0.000000 12 C 1.344077 0.000000 13 C 2.393041 1.503466 0.000000 14 H 2.187720 3.355068 3.696641 0.000000 15 H 1.093681 2.175534 3.445592 2.470942 0.000000 16 H 2.175533 1.093681 2.255213 4.332791 2.631402 17 H 3.355069 2.187720 1.118213 4.813984 4.332792 18 C 2.452260 2.839807 2.508228 2.203527 3.291915 19 H 2.734604 3.251358 3.264571 2.515575 3.303179 20 H 3.430950 3.856458 3.271912 2.542105 4.236357 21 C 2.839799 2.452255 1.534959 3.493016 3.853813 22 H 3.251321 2.734581 2.173105 4.172145 4.119046 23 H 3.856462 3.430948 2.180781 4.191485 4.900765 16 17 18 19 20 16 H 0.000000 17 H 2.470941 0.000000 18 C 3.853825 3.493014 0.000000 19 H 4.119093 4.172166 1.119471 0.000000 20 H 4.900765 4.191463 1.119296 1.807142 0.000000 21 C 3.291909 2.203528 1.525892 2.182854 2.184755 22 H 3.303155 2.515586 2.182854 2.301366 2.928346 23 H 4.236348 2.542097 2.184756 2.928330 2.307065 21 22 23 21 C 0.000000 22 H 1.119471 0.000000 23 H 1.119296 1.807142 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086432 0.8940463 0.6656941 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9921430343 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.159853801131 A.U. after 11 cycles Convg = 0.9325D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.22D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316455 -0.000012832 -0.000030787 2 6 -0.000027837 -0.000005741 0.000665630 3 6 -0.000027866 0.000005737 0.000665637 4 6 -0.000316430 0.000012911 -0.000030602 5 1 0.000006668 -0.000010161 0.000050011 6 1 0.000006650 0.000010158 0.000050008 7 8 -0.000772834 0.000000049 -0.001310196 8 8 -0.000608283 -0.000042595 -0.000441392 9 8 -0.000608196 0.000042719 -0.000440840 10 6 0.000207182 -0.000009933 0.000366508 11 6 0.001071067 0.000020014 0.000407359 12 6 0.001071183 -0.000020351 0.000407266 13 6 0.000207314 0.000009877 0.000366301 14 1 0.000016881 -0.000002171 0.000031735 15 1 0.000151570 -0.000017803 0.000007966 16 1 0.000151591 0.000017764 0.000007941 17 1 0.000016903 0.000002165 0.000031702 18 6 -0.000070844 0.000012926 -0.000314394 19 1 0.000006870 -0.000002521 -0.000070411 20 1 -0.000050585 -0.000002824 -0.000017159 21 6 -0.000070820 -0.000012780 -0.000314637 22 1 0.000006869 0.000002521 -0.000070462 23 1 -0.000050598 0.000002871 -0.000017183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310196 RMS 0.000336160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 5.67526 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356830 1.142225 -0.218966 2 6 0 -0.003357 0.774256 -0.782944 3 6 0 -0.003380 -0.774300 -0.782898 4 6 0 -1.356880 -1.142198 -0.218943 5 1 0 0.089255 1.185650 -1.820835 6 1 0 0.089255 -1.185759 -1.820762 7 8 0 -2.105904 0.000033 0.078629 8 8 0 -1.901033 2.209996 0.008118 9 8 0 -1.901141 -2.209941 0.008134 10 6 0 1.151084 1.289510 0.090138 11 6 0 1.019244 0.672063 1.454324 12 6 0 1.019203 -0.671963 1.454381 13 6 0 1.151020 -1.289536 0.090250 14 1 0 1.141012 2.407019 0.127774 15 1 0 0.936216 1.315680 2.334667 16 1 0 0.936137 -1.315498 2.334779 17 1 0 1.140890 -2.407041 0.127984 18 6 0 2.452343 0.762952 -0.532389 19 1 0 3.320162 1.150759 0.058882 20 1 0 2.551623 1.153458 -1.576643 21 6 0 2.452314 -0.763099 -0.532307 22 1 0 3.320104 -1.150877 0.059026 23 1 0 2.551602 -1.153722 -1.576516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511741 0.000000 3 C 2.413072 1.548556 0.000000 4 C 2.284423 2.413073 1.511740 0.000000 5 H 2.158479 1.120285 2.219752 3.174310 0.000000 6 H 3.174338 2.219752 1.120286 2.158479 2.371410 7 O 1.397955 2.400507 2.400506 1.397954 3.135662 8 O 1.219778 2.507649 3.623923 3.403654 2.890606 9 O 3.403655 3.623923 2.507647 1.219778 4.340144 10 C 2.531180 1.536390 2.520772 3.506939 2.188626 11 C 2.943922 2.462016 2.853575 3.425979 3.443155 12 C 3.425916 2.853560 2.462025 2.943961 3.878475 13 C 3.506906 2.520772 1.536390 2.531180 3.302444 14 H 2.821196 2.192009 3.501392 4.353920 2.528836 15 H 3.436449 3.300823 3.869117 4.221418 4.242929 16 H 4.221340 3.869098 3.300834 3.436489 4.923625 17 H 4.353879 3.501391 2.192009 2.821177 4.220339 18 C 3.840818 2.468475 2.908002 4.270601 2.724509 19 H 4.685245 3.449088 3.931969 5.216279 3.738089 20 H 4.137562 2.702161 3.297624 4.731785 2.474656 21 C 4.270599 2.908023 2.468472 3.840817 3.322946 22 H 5.216254 3.931977 3.449086 4.685245 4.408131 23 H 4.731823 3.297676 2.702170 4.137556 3.405217 6 7 8 9 10 6 H 0.000000 7 O 3.135684 0.000000 8 O 4.340184 2.220558 0.000000 9 O 2.890585 2.220559 4.419937 0.000000 10 C 3.302420 3.502978 3.188956 4.644240 0.000000 11 C 3.878474 3.480044 3.603437 4.350409 1.503206 12 C 3.443160 3.480024 4.350303 3.603529 2.392891 13 C 2.188624 3.502953 4.644190 3.188977 2.579047 14 H 4.220312 4.042086 3.050766 5.530400 1.118187 15 H 4.923629 4.009380 3.776587 5.088551 2.254942 16 H 4.242942 4.009345 5.088417 3.776698 3.445387 17 H 2.528848 4.042043 5.530342 3.050764 3.696759 18 C 3.322884 4.661867 4.619304 5.299347 1.535604 19 H 4.408076 5.546778 5.327798 6.209580 2.173736 20 H 3.405112 5.075714 4.842921 5.800955 2.181324 21 C 2.724482 4.661862 5.299337 4.619307 2.508753 22 H 3.738074 5.546759 6.209535 5.327814 3.265134 23 H 2.474638 5.075728 5.801001 4.842895 3.272395 11 12 13 14 15 11 C 0.000000 12 C 1.344026 0.000000 13 C 2.392893 1.503206 0.000000 14 H 2.187380 3.354825 3.696759 0.000000 15 H 1.093682 2.175433 3.445388 2.470493 0.000000 16 H 2.175433 1.093682 2.254942 4.332433 2.631178 17 H 3.354825 2.187380 1.118187 4.814059 4.332434 18 C 2.451339 2.839036 2.508750 2.204169 3.290009 19 H 2.733246 3.250253 3.265150 2.516272 3.299938 20 H 3.430260 3.855849 3.272375 2.542887 4.234878 21 C 2.839028 2.451334 1.535604 3.493546 3.852195 22 H 3.250219 2.733225 2.173736 4.172743 4.116474 23 H 3.855853 3.430258 2.181326 4.192045 4.899465 16 17 18 19 20 16 H 0.000000 17 H 2.470492 0.000000 18 C 3.852206 3.493545 0.000000 19 H 4.116517 4.172762 1.119422 0.000000 20 H 4.899465 4.192025 1.119293 1.807097 0.000000 21 C 3.290003 2.204170 1.526050 2.183006 2.184877 22 H 3.299917 2.516283 2.183007 2.301636 2.928469 23 H 4.234870 2.542880 2.184878 2.928454 2.307180 21 22 23 21 C 0.000000 22 H 1.119422 0.000000 23 H 1.119293 1.807097 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082399 0.8897659 0.6634833 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6993920402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160026149863 A.U. after 11 cycles Convg = 0.9180D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.54D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.00D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220724 -0.000009344 -0.000009952 2 6 -0.000024359 -0.000004818 0.000463652 3 6 -0.000024376 0.000004842 0.000463640 4 6 -0.000220693 0.000009435 -0.000009786 5 1 0.000003612 -0.000006769 0.000035128 6 1 0.000003595 0.000006770 0.000035122 7 8 -0.000446125 0.000000040 -0.000839159 8 8 -0.000415737 -0.000041098 -0.000342646 9 8 -0.000415626 0.000041192 -0.000342114 10 6 0.000152183 -0.000011932 0.000259028 11 6 0.000715387 0.000017415 0.000270191 12 6 0.000715472 -0.000017725 0.000270097 13 6 0.000152283 0.000011876 0.000258823 14 1 0.000012434 -0.000002313 0.000022345 15 1 0.000099906 -0.000014595 -0.000001087 16 1 0.000099924 0.000014559 -0.000001112 17 1 0.000012448 0.000002307 0.000022312 18 6 -0.000058997 0.000012955 -0.000218855 19 1 -0.000003222 -0.000003770 -0.000054807 20 1 -0.000037580 -0.000004179 -0.000003442 21 6 -0.000058983 -0.000012842 -0.000219064 22 1 -0.000003230 0.000003772 -0.000054855 23 1 -0.000037592 0.000004221 -0.000003459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839159 RMS 0.000225317 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 5.93402 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360674 1.142404 -0.219336 2 6 0 -0.003414 0.774281 -0.773293 3 6 0 -0.003437 -0.774324 -0.773248 4 6 0 -1.360724 -1.142375 -0.219308 5 1 0 0.090764 1.183857 -1.812284 6 1 0 0.090758 -1.183964 -1.812212 7 8 0 -2.114186 0.000034 0.066506 8 8 0 -1.908152 2.209677 0.002222 9 8 0 -1.908257 -2.209620 0.002248 10 6 0 1.153969 1.289588 0.095305 11 6 0 1.034494 0.672034 1.460307 12 6 0 1.034456 -0.671942 1.460362 13 6 0 1.153907 -1.289616 0.095411 14 1 0 1.144002 2.407056 0.133343 15 1 0 0.961010 1.315562 2.341572 16 1 0 0.960935 -1.315394 2.341680 17 1 0 1.143884 -2.407080 0.133543 18 6 0 2.451153 0.763029 -0.537213 19 1 0 3.323395 1.150904 0.047359 20 1 0 2.542437 1.153506 -1.582206 21 6 0 2.451124 -0.763173 -0.537137 22 1 0 3.323339 -1.151023 0.047491 23 1 0 2.542413 -1.153759 -1.582088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511469 0.000000 3 C 2.413039 1.548606 0.000000 4 C 2.284780 2.413040 1.511469 0.000000 5 H 2.155429 1.120769 2.218771 3.171079 0.000000 6 H 3.171104 2.218771 1.120770 2.155429 2.367821 7 O 1.398032 2.400017 2.400016 1.398032 3.129391 8 O 1.219792 2.507950 3.624025 3.403676 2.887976 9 O 3.403677 3.624025 2.507948 1.219792 4.336392 10 C 2.538522 1.536079 2.520656 3.512422 2.186431 11 C 2.962985 2.465092 2.856225 3.442420 3.444190 12 C 3.442366 2.856212 2.465100 2.963020 3.878757 13 C 3.512393 2.520656 1.536079 2.538523 3.299642 14 H 2.827919 2.191918 3.501386 4.358495 2.528041 15 H 3.460990 3.305372 3.872969 4.241464 4.246080 16 H 4.241396 3.872953 3.305381 3.461025 4.925329 17 H 4.358460 3.501386 2.191918 2.827904 4.217835 18 C 3.843826 2.465919 2.905887 4.273410 2.715573 19 H 4.691663 3.447168 3.930357 5.222184 3.729512 20 H 4.134225 2.698056 3.294301 4.728977 2.462633 21 C 4.273409 2.905906 2.465916 3.843825 3.314849 22 H 5.222163 3.930364 3.447166 4.691663 4.399996 23 H 4.729011 3.294347 2.698064 4.134220 3.395294 6 7 8 9 10 6 H 0.000000 7 O 3.129410 0.000000 8 O 4.336429 2.220159 0.000000 9 O 2.887957 2.220160 4.419298 0.000000 10 C 3.299621 3.513490 3.198720 4.650844 0.000000 11 C 3.878756 3.508340 3.626228 4.369170 1.502957 12 C 3.444194 3.508323 4.369078 3.626308 2.392752 13 C 2.186430 3.513468 4.650800 3.198740 2.579204 14 H 4.217811 4.051420 3.061338 5.535989 1.118160 15 H 4.925332 4.045166 3.808424 5.111951 2.254690 16 H 4.246092 4.045137 5.111834 3.808523 3.445198 17 H 2.528052 4.051383 5.535938 3.061338 3.696880 18 C 3.314795 4.667864 4.624642 5.303972 1.536239 19 H 4.399949 5.558070 5.337801 6.218145 2.174383 20 H 3.395202 5.072759 4.840832 5.799120 2.181835 21 C 2.715549 4.667860 5.303964 4.624645 2.509267 22 H 3.729499 5.558054 6.218107 5.337815 3.265736 23 H 2.462617 5.072771 5.799161 4.840809 3.272822 11 12 13 14 15 11 C 0.000000 12 C 1.343975 0.000000 13 C 2.392753 1.502957 0.000000 14 H 2.187037 3.354580 3.696880 0.000000 15 H 1.093690 2.175339 3.445200 2.470045 0.000000 16 H 2.175338 1.093690 2.254689 4.332078 2.630956 17 H 3.354581 2.187037 1.118160 4.814136 4.332079 18 C 2.450569 2.838393 2.509265 2.204794 3.288347 19 H 2.732180 3.249397 3.265750 2.516956 3.297179 20 H 3.429664 3.855318 3.272806 2.543643 4.233581 21 C 2.838387 2.450565 1.536239 3.494061 3.850785 22 H 3.249368 2.732161 2.174383 4.173345 4.114298 23 H 3.855321 3.429662 2.181836 4.192572 4.898315 16 17 18 19 20 16 H 0.000000 17 H 2.470044 0.000000 18 C 3.850794 3.494061 0.000000 19 H 4.114334 4.173361 1.119365 0.000000 20 H 4.898315 4.192555 1.119291 1.807036 0.000000 21 C 3.288342 2.204794 1.526202 2.183159 2.184986 22 H 3.297161 2.516965 2.183159 2.301926 2.928578 23 H 4.233574 2.543637 2.184987 2.928565 2.307264 21 22 23 21 C 0.000000 22 H 1.119365 0.000000 23 H 1.119291 1.807036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078293 0.8855198 0.6612859 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4109473144 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160131121229 A.U. after 11 cycles Convg = 0.8533D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.81D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132374 -0.000000270 0.000005556 2 6 -0.000024567 -0.000003986 0.000252865 3 6 -0.000024567 0.000004023 0.000252846 4 6 -0.000132335 0.000000385 0.000005682 5 1 0.000000257 -0.000003393 0.000019453 6 1 0.000000244 0.000003396 0.000019446 7 8 -0.000166590 0.000000025 -0.000396397 8 8 -0.000215681 -0.000039677 -0.000219832 9 8 -0.000215587 0.000039724 -0.000219334 10 6 0.000089481 -0.000014358 0.000144982 11 6 0.000375309 0.000017535 0.000132155 12 6 0.000375374 -0.000017809 0.000132065 13 6 0.000089547 0.000014307 0.000144792 14 1 0.000006969 -0.000002478 0.000012016 15 1 0.000052866 -0.000013852 -0.000014078 16 1 0.000052878 0.000013822 -0.000014104 17 1 0.000006977 0.000002472 0.000011984 18 6 -0.000037155 0.000011791 -0.000109591 19 1 -0.000011044 -0.000004373 -0.000033991 20 1 -0.000020893 -0.000004570 0.000008645 21 6 -0.000037145 -0.000011702 -0.000109764 22 1 -0.000011060 0.000004380 -0.000034036 23 1 -0.000020905 0.000004608 0.000008638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396397 RMS 0.000117689 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 6.19264 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364417 1.142583 -0.219327 2 6 0 -0.003526 0.774302 -0.763505 3 6 0 -0.003552 -0.774343 -0.763462 4 6 0 -1.364464 -1.142549 -0.219289 5 1 0 0.092068 1.182083 -1.803593 6 1 0 0.092047 -1.182184 -1.803526 7 8 0 -2.121151 0.000037 0.057448 8 8 0 -1.915969 2.209393 -0.005635 9 8 0 -1.916066 -2.209329 -0.005578 10 6 0 1.156886 1.289663 0.100513 11 6 0 1.049801 0.671999 1.466235 12 6 0 1.049768 -0.671929 1.466282 13 6 0 1.156828 -1.289695 0.100603 14 1 0 1.147045 2.407091 0.138941 15 1 0 0.985838 1.315437 2.348319 16 1 0 0.985773 -1.315303 2.348411 17 1 0 1.146937 -2.407119 0.139110 18 6 0 2.449900 0.763107 -0.541983 19 1 0 3.326512 1.151043 0.035863 20 1 0 2.533195 1.153564 -1.587646 21 6 0 2.449871 -0.763242 -0.541921 22 1 0 3.326461 -1.151165 0.035967 23 1 0 2.533163 -1.153788 -1.587551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511219 0.000000 3 C 2.413015 1.548645 0.000000 4 C 2.285133 2.413015 1.511219 0.000000 5 H 2.152396 1.121252 2.217795 3.167873 0.000000 6 H 3.167889 2.217795 1.121252 2.152395 2.364267 7 O 1.398092 2.399538 2.399537 1.398092 3.123946 8 O 1.219818 2.508244 3.624130 3.403722 2.884481 9 O 3.403722 3.624130 2.508243 1.219818 4.332105 10 C 2.545760 1.535799 2.520553 3.517831 2.184268 11 C 2.981781 2.468138 2.858847 3.458649 3.445172 12 C 3.458615 2.858839 2.468143 2.981802 3.878998 13 C 3.517813 2.520553 1.535799 2.545761 3.296871 14 H 2.834568 2.191854 3.501389 4.363021 2.527263 15 H 3.485166 3.309852 3.876759 4.261247 4.249115 16 H 4.261206 3.876749 3.309857 3.485188 4.926944 17 H 4.362999 3.501389 2.191854 2.834559 4.215355 18 C 3.846703 2.463433 2.903831 4.276101 2.706764 19 H 4.697872 3.445298 3.928786 5.227899 3.721047 20 H 4.130834 2.694068 3.291077 4.726128 2.450826 21 C 4.276100 2.903843 2.463431 3.846703 3.306863 22 H 5.227886 3.928791 3.445297 4.697873 4.391961 23 H 4.726149 3.291106 2.694073 4.130831 3.385544 6 7 8 9 10 6 H 0.000000 7 O 3.123958 0.000000 8 O 4.332128 2.219759 0.000000 9 O 2.884469 2.219759 4.418722 0.000000 10 C 3.296858 3.522855 3.209300 4.658029 0.000000 11 C 3.878998 3.534282 3.650448 4.389151 1.502722 12 C 3.445175 3.534271 4.389094 3.650498 2.392623 13 C 2.184267 3.522842 4.658002 3.209312 2.579358 14 H 4.215340 4.059760 3.072791 5.542100 1.118132 15 H 4.926945 4.078204 3.841971 5.136716 2.254453 16 H 4.249122 4.078186 5.136644 3.842032 3.445022 17 H 2.527270 4.059737 5.542069 3.072791 3.696997 18 C 3.306829 4.672911 4.630359 5.308933 1.536863 19 H 4.391932 5.567972 5.348405 6.227234 2.175011 20 H 3.385488 5.069506 4.838656 5.797233 2.182345 21 C 2.706749 4.672909 5.308929 4.630361 2.509772 22 H 3.721039 5.567962 6.227211 5.348413 3.266323 23 H 2.450816 5.069514 5.797260 4.838641 3.273248 11 12 13 14 15 11 C 0.000000 12 C 1.343928 0.000000 13 C 2.392624 1.502723 0.000000 14 H 2.186712 3.354350 3.696997 0.000000 15 H 1.093699 2.175248 3.445022 2.469625 0.000000 16 H 2.175248 1.093699 2.254452 4.331741 2.630741 17 H 3.354350 2.186712 1.118132 4.814210 4.331742 18 C 2.449800 2.837751 2.509770 2.205396 3.286700 19 H 2.731091 3.248521 3.266331 2.517609 3.294424 20 H 3.429075 3.854797 3.273237 2.544374 4.232297 21 C 2.837747 2.449798 1.536863 3.494559 3.849389 22 H 3.248504 2.731080 2.175011 4.173924 4.112130 23 H 3.854799 3.429074 2.182346 4.193084 4.897179 16 17 18 19 20 16 H 0.000000 17 H 2.469624 0.000000 18 C 3.849394 3.494558 0.000000 19 H 4.112153 4.173934 1.119307 0.000000 20 H 4.897179 4.193073 1.119288 1.806970 0.000000 21 C 3.286697 2.205396 1.526349 2.183305 2.185093 22 H 3.294413 2.517615 2.183306 2.302209 2.928680 23 H 4.232293 2.544371 2.185093 2.928673 2.307352 21 22 23 21 C 0.000000 22 H 1.119307 0.000000 23 H 1.119288 1.806970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074242 0.8812974 0.6590852 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1266700805 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.160170372425 A.U. after 11 cycles Convg = 0.9608D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.21D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.03D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.94D-08 Max=5.38D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051264 0.000031243 0.000013815 2 6 -0.000020633 -0.000000680 0.000040978 3 6 -0.000020584 0.000000721 0.000040951 4 6 -0.000051174 -0.000030965 0.000013861 5 1 -0.000002305 -0.000000154 0.000003555 6 1 -0.000002309 0.000000157 0.000003546 7 8 0.000044130 0.000000002 -0.000038639 8 8 0.000008340 -0.000056578 -0.000048496 9 8 0.000008273 0.000056381 -0.000048126 10 6 0.000026380 -0.000016596 0.000031722 11 6 0.000041709 0.000017952 -0.000000517 12 6 0.000041758 -0.000018129 -0.000000584 13 6 0.000026412 0.000016552 0.000031589 14 1 0.000001383 -0.000002586 0.000001769 15 1 0.000007113 -0.000013490 -0.000026857 16 1 0.000007120 0.000013483 -0.000026889 17 1 0.000001382 0.000002579 0.000001746 18 6 -0.000011792 0.000010075 -0.000003061 19 1 -0.000017178 -0.000004631 -0.000012580 20 1 -0.000003866 -0.000004627 0.000018993 21 6 -0.000011786 -0.000010027 -0.000003161 22 1 -0.000017228 0.000004657 -0.000012633 23 1 -0.000003880 0.000004658 0.000019018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056578 RMS 0.000023681 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25827 NET REACTION COORDINATE UP TO THIS POINT = 6.45091 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001417 Calculation of FORWARD path complete. Begining calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386179 1.139617 -0.254368 2 6 0 -0.207431 0.697819 -1.049828 3 6 0 -0.207450 -0.697863 -1.049805 4 6 0 -1.386232 -1.139598 -0.254362 5 1 0 0.239111 1.355118 -1.800353 6 1 0 0.239105 -1.355194 -1.800288 7 8 0 -2.073763 0.000028 0.208494 8 8 0 -1.867147 2.219840 0.046677 9 8 0 -1.867264 -2.219795 0.046670 10 6 0 1.398081 1.361203 0.298755 11 6 0 0.929266 0.703449 1.421557 12 6 0 0.929217 -0.703321 1.421625 13 6 0 1.397993 -1.361216 0.298889 14 1 0 1.238660 2.445533 0.181602 15 1 0 0.419712 1.251801 2.228727 16 1 0 0.419624 -1.251561 2.228847 17 1 0 1.238489 -2.445543 0.181836 18 6 0 2.483158 0.761338 -0.527228 19 1 0 3.460705 1.128189 -0.103984 20 1 0 2.430348 1.144853 -1.580567 21 6 0 2.483129 -0.761500 -0.527128 22 1 0 3.460646 -1.128334 -0.103800 23 1 0 2.430340 -1.145148 -1.580420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489090 0.000000 3 C 2.323457 1.395682 0.000000 4 C 2.279215 2.323455 1.489089 0.000000 5 H 2.253459 1.093036 2.231024 3.354912 0.000000 6 H 3.354922 2.231019 1.093033 2.253462 2.710312 7 O 1.409141 2.356583 2.356584 1.409142 3.349794 8 O 1.220180 2.504701 3.531268 3.407011 2.931823 9 O 3.407011 3.531265 2.504699 1.220180 4.541840 10 C 2.847306 2.199187 2.938724 3.783166 2.397812 11 C 2.891409 2.720267 3.059971 3.401037 3.358822 12 C 3.400945 3.059942 2.720296 2.891465 3.885172 13 C 3.783104 2.938716 2.199196 2.847299 3.623298 14 H 2.963995 2.581105 3.672674 4.464671 2.473105 15 H 3.072391 3.383656 3.865655 3.891780 4.034448 16 H 3.891659 3.865617 3.383691 3.072455 4.802271 17 H 4.464586 3.672657 2.581098 2.963937 4.401460 18 C 3.897347 2.741608 3.105113 4.319745 2.647484 19 H 4.849230 3.812488 4.205283 5.353342 3.647991 20 H 4.040385 2.727526 3.261179 4.641532 2.212247 21 C 4.319744 3.105147 2.741616 3.897347 3.337183 22 H 5.353315 4.205305 3.812501 4.849229 4.407279 23 H 4.641592 3.261271 2.727554 4.040381 3.331844 6 7 8 9 10 6 H 0.000000 7 O 3.349804 0.000000 8 O 4.541855 2.235272 0.000000 9 O 2.931822 2.235272 4.439635 0.000000 10 C 3.623261 3.730234 3.385634 4.852790 0.000000 11 C 3.885179 3.314288 3.465496 4.272733 1.383153 12 C 3.358857 3.314253 4.272587 3.465617 2.396441 13 C 2.397833 3.730180 4.852701 3.385658 2.722419 14 H 4.401423 4.117447 3.116919 5.606270 1.102230 15 H 4.802292 3.444662 3.305777 4.695062 2.166556 16 H 4.034508 3.444601 4.694871 3.305938 3.392517 17 H 2.473145 4.117346 5.606161 3.116879 3.811883 18 C 3.337089 4.678291 4.624040 5.304968 1.489791 19 H 4.407193 5.656919 5.440626 6.294359 2.114453 20 H 3.331675 4.979797 4.719320 5.695457 2.155049 21 C 2.647462 4.678282 5.304954 4.624045 2.522950 22 H 3.647995 5.656890 6.294306 5.440639 3.257916 23 H 2.212232 4.979817 5.695523 4.719289 3.298280 11 12 13 14 15 11 C 0.000000 12 C 1.406770 0.000000 13 C 2.396441 1.383154 0.000000 14 H 2.160572 3.398337 3.811887 0.000000 15 H 1.100845 2.175664 3.392517 2.507268 0.000000 16 H 2.175665 1.100845 2.166557 4.304711 2.503363 17 H 3.398334 2.160570 1.102228 4.891076 4.304708 18 C 2.493129 2.891019 2.522952 2.210821 3.477593 19 H 2.985944 3.477118 3.257948 2.598930 3.834640 20 H 3.385385 3.831749 3.298256 2.493417 4.308691 21 C 2.891009 2.493124 1.489793 3.512272 3.988208 22 H 3.477071 2.985915 2.114457 4.217961 4.511430 23 H 3.831762 3.385388 2.155046 4.173465 4.929259 16 17 18 19 20 16 H 0.000000 17 H 2.507267 0.000000 18 C 3.988218 3.512272 0.000000 19 H 4.511484 4.217997 1.126638 0.000000 20 H 4.929244 4.173432 1.122228 1.800615 0.000000 21 C 3.477587 2.210828 1.522837 2.169246 2.178693 22 H 3.834611 2.598963 2.169247 2.256522 2.899954 23 H 4.308690 2.493407 2.178690 2.899927 2.290001 21 22 23 21 C 0.000000 22 H 1.126638 0.000000 23 H 1.122229 1.800617 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556611 0.8559301 0.6498352 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4165400243 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.522426683914E-01 A.U. after 16 cycles Convg = 0.5793D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=4.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.00D-05 Max=5.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.89D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.52D-06 Max=1.68D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.80D-07 Max=2.13D-06 LinEq1: Iter= 9 NonCon= 6 RMS=3.82D-08 Max=3.62D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.77D-09 Max=7.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860215 0.000023523 0.000135997 2 6 -0.005575486 -0.001762393 -0.006383743 3 6 -0.005575709 0.001765170 -0.006382380 4 6 -0.000859164 -0.000023867 0.000137235 5 1 0.000392038 -0.000032332 0.000821169 6 1 0.000391862 0.000031065 0.000820207 7 8 -0.000594804 -0.000000281 0.001058881 8 8 0.000238804 0.000124920 0.000112464 9 8 0.000238862 -0.000125016 0.000112852 10 6 0.006271676 0.002243109 0.005898998 11 6 0.000286044 0.001929518 -0.000946066 12 6 0.000286393 -0.001930782 -0.000947007 13 6 0.006271583 -0.002240886 0.005900691 14 1 0.000233446 0.000035405 0.000139205 15 1 -0.000409389 -0.000146569 -0.000277522 16 1 -0.000409605 0.000146795 -0.000277588 17 1 0.000234082 -0.000036346 0.000138754 18 6 -0.000180017 0.000007051 0.000148020 19 1 0.000111994 -0.000073468 -0.000228524 20 1 -0.000211499 0.000026063 0.000050176 21 6 -0.000181773 -0.000007802 0.000146396 22 1 0.000111788 0.000073221 -0.000228353 23 1 -0.000210911 -0.000026096 0.000050138 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383743 RMS 0.002165180 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387977 1.139542 -0.254347 2 6 0 -0.219605 0.692761 -1.062683 3 6 0 -0.219624 -0.692802 -1.062658 4 6 0 -1.388029 -1.139523 -0.254339 5 1 0 0.252282 1.360527 -1.787206 6 1 0 0.252268 -1.360607 -1.787142 7 8 0 -2.074694 0.000027 0.210264 8 8 0 -1.866830 2.220144 0.046944 9 8 0 -1.866947 -2.220100 0.046938 10 6 0 1.411161 1.365599 0.311657 11 6 0 0.930052 0.707702 1.419103 12 6 0 0.930003 -0.707576 1.419171 13 6 0 1.411073 -1.365612 0.311791 14 1 0 1.244927 2.447648 0.185293 15 1 0 0.408640 1.249218 2.223323 16 1 0 0.408549 -1.248978 2.223441 17 1 0 1.244764 -2.447660 0.185524 18 6 0 2.482917 0.761304 -0.526932 19 1 0 3.464101 1.126652 -0.109729 20 1 0 2.425071 1.145326 -1.579669 21 6 0 2.482886 -0.761466 -0.526834 22 1 0 3.464038 -1.126801 -0.109543 23 1 0 2.425068 -1.145622 -1.579524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489334 0.000000 3 C 2.318599 1.385564 0.000000 4 C 2.279065 2.318599 1.489332 0.000000 5 H 2.255868 1.092484 2.227965 3.360142 0.000000 6 H 3.360150 2.227965 1.092484 2.255867 2.721135 7 O 1.409233 2.354067 2.354067 1.409234 3.354946 8 O 1.219745 2.505499 3.525587 3.406961 2.931499 9 O 3.406961 3.525586 2.505497 1.219745 4.547099 10 C 2.864723 2.236273 2.963987 3.798875 2.397552 11 C 2.891398 2.735178 3.072834 3.403843 3.341552 12 C 3.403755 3.072807 2.735204 2.891451 3.875205 13 C 3.798815 2.963982 2.236282 2.864715 3.630485 14 H 2.972643 2.604213 3.683031 4.471412 2.461286 15 H 3.062469 3.391485 3.868311 3.882385 4.015119 16 H 3.882264 3.868273 3.391516 3.062526 4.787403 17 H 4.471335 3.683021 2.604212 2.972592 4.402156 18 C 3.898870 2.755966 3.115309 4.321073 2.631177 19 H 4.854250 3.829630 4.217619 5.357203 3.631034 20 H 4.036812 2.732471 3.261967 4.638617 2.193261 21 C 4.321072 3.115344 2.755972 3.898867 3.326709 22 H 5.357175 4.217642 3.829640 4.854243 4.395080 23 H 4.638683 3.262065 2.732506 4.036813 3.323389 6 7 8 9 10 6 H 0.000000 7 O 3.354953 0.000000 8 O 4.547112 2.235800 0.000000 9 O 2.931492 2.235800 4.440245 0.000000 10 C 3.630454 3.745164 3.397874 4.865523 0.000000 11 C 3.875217 3.315207 3.463070 4.275286 1.375038 12 C 3.341590 3.315172 4.275141 3.463189 2.399200 13 C 2.397577 3.745110 4.865433 3.397898 2.731211 14 H 4.402122 4.124482 3.123128 5.611664 1.102012 15 H 4.787429 3.432176 3.295010 4.685202 2.161726 16 H 4.015179 3.432112 4.685008 3.295167 3.390599 17 H 2.461330 4.124389 5.611562 3.123097 3.818972 18 C 3.326625 4.679190 4.623619 5.304659 1.488981 19 H 4.395002 5.661265 5.444180 6.296456 2.109318 20 H 3.323225 4.976289 4.713971 5.691517 2.157232 21 C 2.631160 4.679179 5.304645 4.623621 2.525088 22 H 3.631043 5.661234 6.296402 5.444188 3.256343 23 H 2.193259 4.976314 5.691587 4.713944 3.303151 11 12 13 14 15 11 C 0.000000 12 C 1.415279 0.000000 13 C 2.399198 1.375038 0.000000 14 H 2.156118 3.402510 3.818973 0.000000 15 H 1.100854 2.178882 3.390599 2.507823 0.000000 16 H 2.178881 1.100854 2.161727 4.303327 2.498196 17 H 3.402510 2.156119 1.102012 4.895308 4.303329 18 C 2.490244 2.890756 2.525089 2.209896 3.479165 19 H 2.989021 3.481893 3.256375 2.599385 3.846296 20 H 3.379235 3.829037 3.303123 2.490758 4.305756 21 C 2.890747 2.490238 1.488982 3.512561 3.988573 22 H 3.481845 2.988988 2.109317 4.217590 4.519202 23 H 3.829053 3.379242 2.157233 4.173595 4.925737 16 17 18 19 20 16 H 0.000000 17 H 2.507828 0.000000 18 C 3.988582 3.512558 0.000000 19 H 4.519258 4.217622 1.127058 0.000000 20 H 4.925718 4.173557 1.122085 1.800182 0.000000 21 C 3.479160 2.209898 1.522770 2.168352 2.178913 22 H 3.846265 2.599406 2.168352 2.253453 2.898841 23 H 4.305761 2.490746 2.178913 2.898812 2.290948 21 22 23 21 C 0.000000 22 H 1.127058 0.000000 23 H 1.122085 1.800182 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530507 0.8534549 0.6485500 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1584866254 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.540857813650E-01 A.U. after 13 cycles Convg = 0.7237D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.39D-05 Max=5.21D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.93D-06 Max=9.36D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.83D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.39D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.19D-08 Max=2.82D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.77D-09 Max=5.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001590989 -0.000073741 -0.000108756 2 6 -0.009026332 -0.002641278 -0.010076220 3 6 -0.009026006 0.002641653 -0.010076235 4 6 -0.001590412 0.000073850 -0.000107877 5 1 0.000615580 0.000103979 0.001018971 6 1 0.000615447 -0.000103948 0.001018845 7 8 -0.000984520 -0.000000008 0.001963148 8 8 0.000366952 0.000315129 0.000313465 9 8 0.000367294 -0.000315180 0.000313968 10 6 0.010120981 0.003586574 0.009268425 11 6 0.000372389 0.002570313 -0.001322616 12 6 0.000372087 -0.002570711 -0.001322393 13 6 0.010120557 -0.003586441 0.009268534 14 1 0.000491750 0.000150568 0.000303994 15 1 -0.000671606 -0.000196948 -0.000392074 16 1 -0.000671633 0.000196942 -0.000392163 17 1 0.000491774 -0.000150594 0.000303998 18 6 -0.000042776 0.000009276 0.000351147 19 1 0.000230806 -0.000117774 -0.000419325 20 1 -0.000374578 0.000030627 0.000080978 21 6 -0.000042991 -0.000009363 0.000350646 22 1 0.000230812 0.000117656 -0.000419356 23 1 -0.000374585 -0.000030580 0.000080894 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120981 RMS 0.003438521 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51752 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390286 1.139395 -0.254742 2 6 0 -0.231859 0.688761 -1.075888 3 6 0 -0.231877 -0.688802 -1.075864 4 6 0 -1.390337 -1.139375 -0.254732 5 1 0 0.263381 1.365434 -1.775397 6 1 0 0.263365 -1.365513 -1.775334 7 8 0 -2.075679 0.000027 0.212377 8 8 0 -1.866475 2.220515 0.047339 9 8 0 -1.866591 -2.220471 0.047334 10 6 0 1.424617 1.370227 0.324192 11 6 0 0.930602 0.711230 1.417192 12 6 0 0.930552 -0.711105 1.417261 13 6 0 1.424528 -1.370239 0.324326 14 1 0 1.253771 2.450557 0.190916 15 1 0 0.397660 1.246684 2.217923 16 1 0 0.397569 -1.246444 2.218040 17 1 0 1.253608 -2.450569 0.191147 18 6 0 2.483060 0.761297 -0.526407 19 1 0 3.468443 1.124948 -0.116738 20 1 0 2.418880 1.145662 -1.578569 21 6 0 2.483029 -0.761459 -0.526309 22 1 0 3.468380 -1.125099 -0.116553 23 1 0 2.418876 -1.145956 -1.578425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489733 0.000000 3 C 2.314834 1.377563 0.000000 4 C 2.278770 2.314833 1.489732 0.000000 5 H 2.257898 1.091999 2.225874 3.364710 0.000000 6 H 3.364718 2.225874 1.091999 2.257897 2.730947 7 O 1.409298 2.352372 2.352372 1.409299 3.359581 8 O 1.219356 2.505968 3.521025 3.406877 2.930839 9 O 3.406877 3.521023 2.505967 1.219356 4.551686 10 C 2.883076 2.273440 2.990607 3.815393 2.399326 11 C 2.892267 2.750867 3.086548 3.406880 3.326529 12 C 3.406792 3.086522 2.750893 2.892318 3.866548 13 C 3.815332 2.990602 2.273449 2.883067 3.638820 14 H 2.984760 2.629793 3.696952 4.480795 2.454536 15 H 3.053250 3.399524 3.871880 3.873531 3.997341 16 H 3.873410 3.871842 3.399554 3.053305 4.773621 17 H 4.480718 3.696942 2.629792 2.984708 4.405647 18 C 3.901227 2.770916 3.126591 4.323143 2.617619 19 H 4.860710 3.847397 4.231073 5.362271 3.616822 20 H 4.032655 2.736396 3.262589 4.635091 2.175595 21 C 4.323143 3.126626 2.770921 3.901223 3.318242 22 H 5.362244 4.231097 3.847407 4.860703 4.384807 23 H 4.635158 3.262687 2.736431 4.032656 3.315424 6 7 8 9 10 6 H 0.000000 7 O 3.359587 0.000000 8 O 4.551697 2.236418 0.000000 9 O 2.930833 2.236419 4.440985 0.000000 10 C 3.638790 3.760588 3.410414 4.878710 0.000000 11 C 3.866561 3.315889 3.460936 4.277344 1.368567 12 C 3.326567 3.315853 4.277200 3.461054 2.402257 13 C 2.399353 3.760534 4.878620 3.410437 2.740466 14 H 4.405614 4.134101 3.132007 5.619232 1.101845 15 H 4.773648 3.419617 3.284218 4.675410 2.157804 16 H 3.997402 3.419551 4.675215 3.284374 3.389462 17 H 2.454583 4.134009 5.619130 3.131975 3.826934 18 C 3.318160 4.680538 4.623522 5.304675 1.488159 19 H 4.384731 5.666662 5.448719 6.299312 2.105186 20 H 3.315262 4.972025 4.707776 5.686798 2.158585 21 C 2.617604 4.680528 5.304661 4.623524 2.527385 22 H 3.616833 5.666630 6.299259 5.448726 3.255438 23 H 2.175594 4.972050 5.686868 4.707749 3.307519 11 12 13 14 15 11 C 0.000000 12 C 1.422335 0.000000 13 C 2.402256 1.368567 0.000000 14 H 2.152545 3.406537 3.826936 0.000000 15 H 1.100867 2.181278 3.389462 2.508185 0.000000 16 H 2.181277 1.100866 2.157805 4.302340 2.493128 17 H 3.406537 2.152546 1.101845 4.901126 4.302342 18 C 2.488013 2.890690 2.527386 2.208915 3.480782 19 H 2.994117 3.487855 3.255470 2.599358 3.859426 20 H 3.373172 3.825925 3.307492 2.488234 4.302196 21 C 2.890682 2.488008 1.488159 3.513195 3.989012 22 H 3.487807 2.994085 2.105184 4.217149 4.528184 23 H 3.825941 3.373179 2.158586 4.174080 4.921616 16 17 18 19 20 16 H 0.000000 17 H 2.508189 0.000000 18 C 3.989021 3.513192 0.000000 19 H 4.528240 4.217180 1.127409 0.000000 20 H 4.921597 4.174043 1.122008 1.799712 0.000000 21 C 3.480777 2.208916 1.522756 2.167331 2.179100 22 H 3.859395 2.599378 2.167331 2.250047 2.897464 23 H 4.302201 2.488222 2.179100 2.897435 2.291618 21 22 23 21 C 0.000000 22 H 1.127409 0.000000 23 H 1.122008 1.799713 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500992 0.8506983 0.6471288 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8546226280 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.565006684904E-01 A.U. after 13 cycles Convg = 0.6425D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.18D-04 Max=2.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.62D-05 Max=5.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.97D-06 Max=8.40D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.68D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002295769 -0.000169223 -0.000575438 2 6 -0.010514583 -0.002391419 -0.011787747 3 6 -0.010514256 0.002391667 -0.011787957 4 6 -0.002295309 0.000169332 -0.000574712 5 1 0.000570432 0.000146830 0.000967420 6 1 0.000570311 -0.000146773 0.000967313 7 8 -0.001177731 -0.000000005 0.002695395 8 8 0.000449534 0.000463565 0.000542809 9 8 0.000449893 -0.000463646 0.000543394 10 6 0.011927218 0.004200413 0.010489245 11 6 0.000260720 0.002438110 -0.001190773 12 6 0.000260457 -0.002438442 -0.001190625 13 6 0.011926624 -0.004200256 0.010489440 14 1 0.000771480 0.000249444 0.000504222 15 1 -0.000767351 -0.000207051 -0.000432660 16 1 -0.000767378 0.000207042 -0.000432723 17 1 0.000771445 -0.000249448 0.000504216 18 6 0.000347366 0.000027401 0.000607067 19 1 0.000338277 -0.000140800 -0.000579834 20 1 -0.000498447 0.000018803 0.000107635 21 6 0.000347233 -0.000027479 0.000606635 22 1 0.000338292 0.000140670 -0.000579885 23 1 -0.000498457 -0.000018736 0.000107562 ------------------------------------------------------------------- Cartesian Forces: Max 0.011927218 RMS 0.003983583 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.77624 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393191 1.139175 -0.255693 2 6 0 -0.244124 0.685752 -1.089302 3 6 0 -0.244142 -0.685792 -1.089278 4 6 0 -1.393241 -1.139155 -0.255683 5 1 0 0.271790 1.369762 -1.765652 6 1 0 0.271771 -1.369840 -1.765590 7 8 0 -2.076690 0.000027 0.214879 8 8 0 -1.866089 2.220952 0.047897 9 8 0 -1.866204 -2.220908 0.047892 10 6 0 1.438333 1.374915 0.336343 11 6 0 0.930912 0.714047 1.415764 12 6 0 0.930862 -0.713922 1.415833 13 6 0 1.438243 -1.374927 0.336477 14 1 0 1.265645 2.454291 0.198838 15 1 0 0.387008 1.244296 2.212612 16 1 0 0.386916 -1.244056 2.212729 17 1 0 1.265482 -2.454303 0.199070 18 6 0 2.483706 0.761312 -0.525622 19 1 0 3.473804 1.123214 -0.125115 20 1 0 2.411709 1.145774 -1.577238 21 6 0 2.483675 -0.761475 -0.525525 22 1 0 3.473741 -1.123366 -0.124931 23 1 0 2.411705 -1.146068 -1.577095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490252 0.000000 3 C 2.312073 1.371544 0.000000 4 C 2.278330 2.312072 1.490251 0.000000 5 H 2.259492 1.091552 2.224628 3.368531 0.000000 6 H 3.368537 2.224628 1.091552 2.259491 2.739602 7 O 1.409350 2.351469 2.351469 1.409350 3.363634 8 O 1.219034 2.506159 3.517533 3.406768 2.929848 9 O 3.406767 3.517532 2.506157 1.219033 4.555533 10 C 2.902345 2.310426 3.018217 3.832604 2.404003 11 C 2.894125 2.767105 3.100893 3.410247 3.314485 12 C 3.410159 3.100868 2.767130 2.894174 3.859788 13 C 3.832544 3.018212 2.310434 2.902334 3.648682 14 H 3.000923 2.658278 3.714677 4.493231 2.454215 15 H 3.045109 3.407776 3.876348 3.865567 3.981909 16 H 3.865446 3.876309 3.407806 3.045163 4.761597 17 H 4.493154 3.714668 2.658277 3.000870 4.412599 18 C 3.904609 2.786486 3.138945 4.326125 2.607770 19 H 4.868772 3.865749 4.245614 5.368751 3.606250 20 H 4.027876 2.739189 3.262865 4.630881 2.159844 21 C 4.326126 3.138980 2.786491 3.904604 3.312480 22 H 5.368726 4.245638 3.865759 4.868764 4.377231 23 H 4.630947 3.262964 2.739224 4.027877 3.308201 6 7 8 9 10 6 H 0.000000 7 O 3.363639 0.000000 8 O 4.555543 2.237129 0.000000 9 O 2.929842 2.237129 4.441861 0.000000 10 C 3.648653 3.776302 3.423183 4.892148 0.000000 11 C 3.859801 3.316266 3.459052 4.278890 1.363588 12 C 3.314526 3.316231 4.278746 3.459169 2.405424 13 C 2.404032 3.776247 4.892058 3.423206 2.749842 14 H 4.412566 4.146670 3.144040 5.629277 1.101718 15 H 4.761626 3.407191 3.273575 4.665900 2.154700 16 H 3.981972 3.407125 4.665705 3.273731 3.388998 17 H 2.454263 4.146577 5.629174 3.144008 3.835575 18 C 3.312399 4.682426 4.623872 5.305118 1.487379 19 H 4.377155 5.673194 5.454302 6.303076 2.102246 20 H 3.308040 4.966906 4.700705 5.681210 2.159111 21 C 2.607756 4.682416 5.305104 4.623873 2.529766 22 H 3.606262 5.673163 6.303025 5.454309 3.255314 23 H 2.159843 4.966931 5.681281 4.700679 3.311201 11 12 13 14 15 11 C 0.000000 12 C 1.427969 0.000000 13 C 2.405423 1.363588 0.000000 14 H 2.149745 3.410386 3.835576 0.000000 15 H 1.100892 2.182946 3.388998 2.508262 0.000000 16 H 2.182945 1.100891 2.154701 4.301824 2.488351 17 H 3.410385 2.149747 1.101717 4.908595 4.301826 18 C 2.486440 2.890828 2.529767 2.207871 3.482433 19 H 3.001337 3.495159 3.255346 2.598591 3.874008 20 H 3.367077 3.822284 3.311174 2.485986 4.297917 21 C 2.890820 2.486435 1.487379 3.514178 3.989551 22 H 3.495112 3.001305 2.102244 4.216651 4.538486 23 H 3.822301 3.367085 2.159111 4.174923 4.916820 16 17 18 19 20 16 H 0.000000 17 H 2.508266 0.000000 18 C 3.989560 3.514175 0.000000 19 H 4.538541 4.216683 1.127684 0.000000 20 H 4.916800 4.174885 1.122004 1.799226 0.000000 21 C 3.482429 2.207873 1.522786 2.166272 2.179192 22 H 3.873978 2.598611 2.166272 2.246580 2.895878 23 H 4.297922 2.485975 2.179192 2.895848 2.291842 21 22 23 21 C 0.000000 22 H 1.127684 0.000000 23 H 1.122004 1.799226 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468659 0.8476531 0.6455731 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5051528651 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.591049952575E-01 A.U. after 13 cycles Convg = 0.5384D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.42D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.81D-05 Max=4.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.86D-06 Max=6.48D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.82D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.85D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002870941 -0.000235724 -0.001131053 2 6 -0.010736228 -0.001797011 -0.012063313 3 6 -0.010736000 0.001797240 -0.012063589 4 6 -0.002870544 0.000235827 -0.001130486 5 1 0.000394292 0.000146455 0.000766844 6 1 0.000394183 -0.000146391 0.000766733 7 8 -0.001199583 -0.000000009 0.003199545 8 8 0.000481694 0.000549486 0.000761705 9 8 0.000482047 -0.000549605 0.000762364 10 6 0.012293007 0.004192878 0.010425126 11 6 0.000098232 0.001967471 -0.000907341 12 6 0.000097992 -0.001967718 -0.000907245 13 6 0.012292380 -0.004192742 0.010425308 14 1 0.001013435 0.000319399 0.000687105 15 1 -0.000751539 -0.000191006 -0.000423492 16 1 -0.000751561 0.000191001 -0.000423550 17 1 0.001013369 -0.000319398 0.000687099 18 6 0.000841216 0.000043888 0.000843663 19 1 0.000411870 -0.000138973 -0.000689842 20 1 -0.000575160 -0.000002420 0.000130555 21 6 0.000841115 -0.000043970 0.000843278 22 1 0.000411895 0.000138828 -0.000689891 23 1 -0.000575170 0.000002494 0.000130477 ------------------------------------------------------------------- Cartesian Forces: Max 0.012293007 RMS 0.004058302 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03496 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396715 1.138899 -0.257279 2 6 0 -0.256350 0.683536 -1.102746 3 6 0 -0.256368 -0.683576 -1.102723 4 6 0 -1.396765 -1.138879 -0.257268 5 1 0 0.277285 1.373484 -1.758362 6 1 0 0.277265 -1.373561 -1.758302 7 8 0 -2.077689 0.000027 0.217755 8 8 0 -1.865688 2.221442 0.048635 9 8 0 -1.865803 -2.221398 0.048631 10 6 0 1.452164 1.379456 0.348112 11 6 0 0.931020 0.716243 1.414706 12 6 0 0.930970 -0.716118 1.414775 13 6 0 1.452074 -1.379468 0.348247 14 1 0 1.280609 2.458733 0.209111 15 1 0 0.376938 1.242130 2.207476 16 1 0 0.376846 -1.241890 2.207592 17 1 0 1.280444 -2.458745 0.209343 18 6 0 2.484925 0.761339 -0.524573 19 1 0 3.480074 1.121630 -0.134734 20 1 0 2.403657 1.145612 -1.575650 21 6 0 2.484894 -0.761502 -0.524476 22 1 0 3.480012 -1.121785 -0.134551 23 1 0 2.403653 -1.145904 -1.575508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490840 0.000000 3 C 2.310104 1.367112 0.000000 4 C 2.277778 2.310103 1.490839 0.000000 5 H 2.260654 1.091158 2.223993 3.371601 0.000000 6 H 3.371607 2.223993 1.091158 2.260654 2.747045 7 O 1.409401 2.351209 2.351210 1.409401 3.367094 8 O 1.218777 2.506153 3.514920 3.406643 2.928584 9 O 3.406643 3.514918 2.506151 1.218777 4.558643 10 C 2.922409 2.346980 3.046326 3.850311 2.411973 11 C 2.896985 2.783610 3.115579 3.414024 3.305707 12 C 3.413937 3.115553 2.783635 2.897033 3.855197 13 C 3.850250 3.046322 2.346988 2.922399 3.660147 14 H 3.021182 2.689709 3.735948 4.508730 2.460767 15 H 3.038341 3.416234 3.881603 3.858781 3.969265 16 H 3.858660 3.881564 3.416264 3.038394 4.751725 17 H 4.508653 3.735939 2.689709 3.021129 4.423140 18 C 3.909108 2.802664 3.152257 4.330104 2.602045 19 H 4.878359 3.884564 4.261077 5.376661 3.599647 20 H 4.022558 2.740946 3.262716 4.626039 2.146338 21 C 4.330104 3.152292 2.802670 3.909103 3.309710 22 H 5.376636 4.261102 3.884575 4.878351 4.372710 23 H 4.626105 3.262816 2.740982 4.022559 3.301847 6 7 8 9 10 6 H 0.000000 7 O 3.367098 0.000000 8 O 4.558652 2.237907 0.000000 9 O 2.928579 2.237907 4.442839 0.000000 10 C 3.660119 3.792055 3.436098 4.905583 0.000000 11 C 3.855211 3.316321 3.457361 4.279967 1.359803 12 C 3.305749 3.316285 4.279823 3.457478 2.408494 13 C 2.412003 3.792000 4.905493 3.436121 2.758923 14 H 4.423108 4.162147 3.159310 5.641745 1.101631 15 H 4.751754 3.395144 3.263283 4.656879 2.152256 16 H 3.969328 3.395077 4.656685 3.263437 3.389016 17 H 2.460817 4.162053 5.641641 3.159278 3.844545 18 C 3.309629 4.684879 4.624749 5.306045 1.486689 19 H 4.372635 5.680755 5.460804 6.307762 2.100485 20 H 3.301686 4.960960 4.692869 5.674798 2.158908 21 C 2.602032 4.684869 5.306031 4.624750 2.532122 22 H 3.599660 5.680724 6.307712 5.460810 3.255969 23 H 2.146338 4.960985 5.674868 4.692842 3.314075 11 12 13 14 15 11 C 0.000000 12 C 1.432362 0.000000 13 C 2.408493 1.359803 0.000000 14 H 2.147543 3.414023 3.844547 0.000000 15 H 1.100931 2.184047 3.389015 2.508028 0.000000 16 H 2.184047 1.100931 2.152257 4.301781 2.484019 17 H 3.414022 2.147544 1.101631 4.917477 4.301783 18 C 2.485449 2.891146 2.532123 2.206766 3.484087 19 H 3.010445 3.503746 3.256002 2.596868 3.889721 20 H 3.360840 3.818048 3.314048 2.484129 4.292895 21 C 2.891138 2.485444 1.486689 3.515446 3.990185 22 H 3.503699 3.010414 2.100483 4.216110 4.549973 23 H 3.818065 3.360849 2.158909 4.176063 4.911339 16 17 18 19 20 16 H 0.000000 17 H 2.508032 0.000000 18 C 3.990194 3.515443 0.000000 19 H 4.550027 4.216141 1.127877 0.000000 20 H 4.911318 4.176026 1.122067 1.798747 0.000000 21 C 3.484083 2.206768 1.522840 2.165287 2.179139 22 H 3.889691 2.596887 2.165287 2.243415 2.894201 23 H 4.292902 2.484118 2.179139 2.894171 2.291516 21 22 23 21 C 0.000000 22 H 1.127877 0.000000 23 H 1.122067 1.798747 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434564 0.8443421 0.6438997 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1169836942 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.616743542607E-01 A.U. after 13 cycles Convg = 0.3572D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.01D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.91D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.63D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.28D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 28 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003270485 -0.000262993 -0.001636775 2 6 -0.010272221 -0.001242296 -0.011481047 3 6 -0.010272102 0.001242555 -0.011481355 4 6 -0.003270156 0.000263083 -0.001636335 5 1 0.000189124 0.000126264 0.000519538 6 1 0.000189029 -0.000126200 0.000519425 7 8 -0.001108055 -0.000000021 0.003454795 8 8 0.000463146 0.000570670 0.000937095 9 8 0.000463494 -0.000570818 0.000937808 10 6 0.011811022 0.003783802 0.009724260 11 6 -0.000037523 0.001460242 -0.000654574 12 6 -0.000037739 -0.001460418 -0.000654547 13 6 0.011810428 -0.003783692 0.009724401 14 1 0.001185158 0.000349254 0.000821776 15 1 -0.000671618 -0.000161098 -0.000385944 16 1 -0.000671638 0.000161094 -0.000385997 17 1 0.001185081 -0.000349252 0.000821774 18 6 0.001317234 0.000049557 0.001021168 19 1 0.000445648 -0.000117097 -0.000742648 20 1 -0.000605321 -0.000025717 0.000149570 21 6 0.001317146 -0.000049656 0.001020811 22 1 0.000445676 0.000116945 -0.000742690 23 1 -0.000605329 0.000025791 0.000149490 ------------------------------------------------------------------- Cartesian Forces: Max 0.011811022 RMS 0.003876125 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29368 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400838 1.138591 -0.259501 2 6 0 -0.268516 0.681904 -1.116067 3 6 0 -0.268534 -0.681944 -1.116044 4 6 0 -1.400888 -1.138571 -0.259490 5 1 0 0.279953 1.376594 -1.753630 6 1 0 0.279932 -1.376669 -1.753571 7 8 0 -2.078644 0.000027 0.220939 8 8 0 -1.865301 2.221958 0.049553 9 8 0 -1.865416 -2.221914 0.049549 10 6 0 1.465999 1.383673 0.359514 11 6 0 0.930975 0.717937 1.413903 12 6 0 0.930924 -0.717812 1.413972 13 6 0 1.465908 -1.383685 0.359648 14 1 0 1.298444 2.463663 0.221559 15 1 0 0.367683 1.240250 2.202601 16 1 0 0.367590 -1.240010 2.202716 17 1 0 1.298278 -2.463676 0.221791 18 6 0 2.486748 0.761364 -0.523274 19 1 0 3.487062 1.120361 -0.145319 20 1 0 2.394931 1.145159 -1.573785 21 6 0 2.486716 -0.761528 -0.523178 22 1 0 3.487000 -1.120517 -0.145136 23 1 0 2.394927 -1.145451 -1.573644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491450 0.000000 3 C 2.308706 1.363847 0.000000 4 C 2.277162 2.308705 1.491449 0.000000 5 H 2.261444 1.090825 2.223720 3.373979 0.000000 6 H 3.373984 2.223720 1.090825 2.261443 2.753263 7 O 1.409457 2.351405 2.351406 1.409458 3.369991 8 O 1.218575 2.506025 3.512966 3.406515 2.927154 9 O 3.406514 3.512964 2.506023 1.218575 4.561067 10 C 2.943128 2.382932 3.074516 3.868323 2.423248 11 C 2.900790 2.800148 3.130355 3.418252 3.300140 12 C 3.418166 3.130329 2.800173 2.900838 3.852791 13 C 3.868263 3.074512 2.382939 2.943116 3.673088 14 H 3.045219 2.723835 3.760246 4.527018 2.473948 15 H 3.033141 3.424917 3.887545 3.853378 3.959552 16 H 3.853257 3.887506 3.424947 3.033193 4.744151 17 H 4.526941 3.760236 2.723834 3.045165 4.436997 18 C 3.914742 2.819432 3.166401 4.335095 2.600428 19 H 4.889267 3.903711 4.277278 5.385894 3.596924 20 H 4.016871 2.741909 3.262189 4.620718 2.135190 21 C 4.335096 3.166436 2.819438 3.914736 3.309891 22 H 5.385871 4.277304 3.903722 4.889259 4.371266 23 H 4.620785 3.262290 2.741945 4.016872 3.296395 6 7 8 9 10 6 H 0.000000 7 O 3.369995 0.000000 8 O 4.561075 2.238720 0.000000 9 O 2.927149 2.238720 4.443873 0.000000 10 C 3.673060 3.807647 3.449110 4.918808 0.000000 11 C 3.852807 3.316076 3.455820 4.280653 1.356906 12 C 3.300184 3.316040 4.280510 3.455936 2.411312 13 C 2.423280 3.807591 4.918717 3.449132 2.767358 14 H 4.436966 4.180218 3.177623 5.656345 1.101583 15 H 4.744182 3.383733 3.253549 4.648542 2.150311 16 H 3.959617 3.383665 4.648347 3.253703 3.389337 17 H 2.473998 4.180124 5.656241 3.177590 3.853465 18 C 3.309812 4.687888 4.626208 5.307487 1.486106 19 H 4.371191 5.689145 5.468024 6.313303 2.099734 20 H 3.296235 4.954315 4.684475 5.667712 2.158112 21 C 2.600416 4.687877 5.307473 4.626209 2.534343 22 H 3.596938 5.689114 6.313254 5.468029 3.257313 23 H 2.135191 4.954341 5.667783 4.684449 3.316093 11 12 13 14 15 11 C 0.000000 12 C 1.435749 0.000000 13 C 2.411311 1.356906 0.000000 14 H 2.145758 3.417412 3.853466 0.000000 15 H 1.100978 2.184761 3.389337 2.507505 0.000000 16 H 2.184761 1.100978 2.150312 4.302169 2.480259 17 H 3.417411 2.145760 1.101583 4.927339 4.302171 18 C 2.484949 2.891621 2.534344 2.205599 3.485708 19 H 3.021043 3.513418 3.257345 2.594053 3.906101 20 H 3.354395 3.813223 3.316067 2.482741 4.287175 21 C 2.891614 2.484945 1.486106 3.516886 3.990900 22 H 3.513372 3.021012 2.099732 4.215519 4.562371 23 H 3.813241 3.354405 2.158113 4.177408 4.905233 16 17 18 19 20 16 H 0.000000 17 H 2.507509 0.000000 18 C 3.990908 3.516883 0.000000 19 H 4.562425 4.215550 1.127988 0.000000 20 H 4.905212 4.177371 1.122186 1.798299 0.000000 21 C 3.485705 2.205600 1.522892 2.164479 2.178911 22 H 3.906073 2.594072 2.164480 2.240878 2.892567 23 H 4.287182 2.482729 2.178911 2.892537 2.290610 21 22 23 21 C 0.000000 22 H 1.127988 0.000000 23 H 1.122186 1.798299 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399776 0.8407965 0.6421278 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6989007016 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.640959169140E-01 A.U. after 13 cycles Convg = 0.2595D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.22D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=4.68D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=4.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003486234 -0.000255522 -0.002000735 2 6 -0.009509670 -0.000839182 -0.010483375 3 6 -0.009509648 0.000839481 -0.010483704 4 6 -0.003485969 0.000255606 -0.002000412 5 1 0.000012862 0.000100037 0.000291071 6 1 0.000012780 -0.000099975 0.000290959 7 8 -0.000966541 -0.000000032 0.003475413 8 8 0.000395701 0.000540304 0.001051524 9 8 0.000396057 -0.000540469 0.001052275 10 6 0.010921307 0.003188724 0.008774217 11 6 -0.000118713 0.001042028 -0.000480954 12 6 -0.000118907 -0.001042153 -0.000480985 13 6 0.010920777 -0.003188643 0.008774308 14 1 0.001276686 0.000340806 0.000896851 15 1 -0.000564410 -0.000126470 -0.000335344 16 1 -0.000564427 0.000126466 -0.000335391 17 1 0.001276608 -0.000340805 0.000896851 18 6 0.001705501 0.000044126 0.001127991 19 1 0.000445474 -0.000085532 -0.000743527 20 1 -0.000595076 -0.000045218 0.000164475 21 6 0.001705422 -0.000044245 0.001127659 22 1 0.000445501 0.000085381 -0.000743562 23 1 -0.000595082 0.000045289 0.000164395 ------------------------------------------------------------------- Cartesian Forces: Max 0.010921307 RMS 0.003577293 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55242 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405499 1.138276 -0.262291 2 6 0 -0.280638 0.680678 -1.129165 3 6 0 -0.280656 -0.680717 -1.129142 4 6 0 -1.405549 -1.138256 -0.262279 5 1 0 0.280110 1.379115 -1.751305 6 1 0 0.280087 -1.379190 -1.751247 7 8 0 -2.079545 0.000027 0.224330 8 8 0 -1.864971 2.222477 0.050635 9 8 0 -1.865086 -2.222434 0.050632 10 6 0 1.479777 1.387454 0.370565 11 6 0 0.930835 0.719242 1.413262 12 6 0 0.930784 -0.719117 1.413331 13 6 0 1.479685 -1.387466 0.370700 14 1 0 1.318711 2.468822 0.235830 15 1 0 0.359398 1.238692 2.198049 16 1 0 0.359305 -1.238452 2.198163 17 1 0 1.318544 -2.468834 0.236061 18 6 0 2.489170 0.761378 -0.521753 19 1 0 3.494553 1.119494 -0.156513 20 1 0 2.385821 1.144448 -1.571627 21 6 0 2.489138 -0.761541 -0.521657 22 1 0 3.494492 -1.119653 -0.156331 23 1 0 2.385817 -1.144738 -1.571488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492039 0.000000 3 C 2.307692 1.361395 0.000000 4 C 2.276532 2.307691 1.492038 0.000000 5 H 2.261956 1.090555 2.223613 3.375766 0.000000 6 H 3.375770 2.223613 1.090555 2.261955 2.758305 7 O 1.409520 2.351872 2.351873 1.409521 3.372386 8 O 1.218413 2.505830 3.511477 3.406393 2.925682 9 O 3.406392 3.511475 2.505828 1.218412 4.562893 10 C 2.964358 2.418219 3.102512 3.886491 2.437540 11 C 2.905430 2.816574 3.145062 3.422927 3.297478 12 C 3.422841 3.145036 2.816599 2.905477 3.852386 13 C 3.886430 3.102507 2.418227 2.964346 3.687256 14 H 3.072425 2.760178 3.786914 4.547605 2.492961 15 H 3.029557 3.433857 3.894098 3.849433 3.952645 16 H 3.849312 3.894059 3.433887 3.029608 4.738800 17 H 4.547528 3.786905 2.760178 3.072371 4.453614 18 C 3.921457 2.836776 3.181272 4.341056 2.602565 19 H 4.901230 3.923095 4.294062 5.396260 3.597695 20 H 4.011048 2.742418 3.261459 4.615150 2.126352 21 C 4.341057 3.181308 2.836781 3.921451 3.312740 22 H 5.396238 4.294089 3.923106 4.901221 4.372647 23 H 4.615217 3.261560 2.742455 4.011050 3.291834 6 7 8 9 10 6 H 0.000000 7 O 3.372389 0.000000 8 O 4.562900 2.239530 0.000000 9 O 2.925678 2.239530 4.444911 0.000000 10 C 3.687230 3.822972 3.462218 4.931709 0.000000 11 C 3.852403 3.315602 3.454417 4.281050 1.354645 12 C 3.297522 3.315566 4.280907 3.454532 2.413793 13 C 2.437573 3.822916 4.931618 3.462240 2.774920 14 H 4.453584 4.200384 3.198564 5.672630 1.101568 15 H 4.738832 3.373174 3.244539 4.641025 2.148738 16 H 3.952711 3.373105 4.640831 3.244692 3.389831 17 H 2.493013 4.200289 5.672526 3.198530 3.862000 18 C 3.312662 4.691423 4.628281 5.309454 1.485624 19 H 4.372572 5.698142 5.475763 6.319582 2.099747 20 H 3.291675 4.947187 4.675801 5.660196 2.156868 21 C 2.602554 4.691413 5.309440 4.628281 2.536346 22 H 3.597710 5.698112 6.319534 5.475767 3.259185 23 H 2.126354 4.947212 5.660267 4.675775 3.317300 11 12 13 14 15 11 C 0.000000 12 C 1.438360 0.000000 13 C 2.413792 1.354644 0.000000 14 H 2.144254 3.420519 3.862002 0.000000 15 H 1.101026 2.185242 3.389831 2.506752 0.000000 16 H 2.185242 1.101026 2.148739 4.302916 2.477144 17 H 3.420519 2.144255 1.101568 4.937656 4.302918 18 C 2.484848 2.892228 2.536348 2.204376 3.487274 19 H 3.032664 3.523892 3.259217 2.590156 3.922674 20 H 3.347738 3.807884 3.317273 2.481853 4.280856 21 C 2.892221 2.484844 1.485624 3.518371 3.991683 22 H 3.523846 3.032633 2.099745 4.214851 4.575337 23 H 3.807903 3.347748 2.156869 4.178867 4.898624 16 17 18 19 20 16 H 0.000000 17 H 2.506756 0.000000 18 C 3.991690 3.518368 0.000000 19 H 4.575390 4.214882 1.128026 0.000000 20 H 4.898602 4.178830 1.122346 1.797904 0.000000 21 C 3.487271 2.204377 1.522919 2.163904 2.178510 22 H 3.922646 2.590175 2.163905 2.239147 2.891084 23 H 4.280865 2.481841 2.178509 2.891055 2.289186 21 22 23 21 C 0.000000 22 H 1.128026 0.000000 23 H 1.122345 1.797904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365162 0.8370453 0.6402727 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2591417752 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.663229049076E-01 A.U. after 12 cycles Convg = 0.8003D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.47D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.41D-06 Max=3.40D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.58D-07 Max=1.10D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.94D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003537319 -0.000224565 -0.002190323 2 6 -0.008668071 -0.000573276 -0.009358691 3 6 -0.008668125 0.000573607 -0.009359036 4 6 -0.003537103 0.000224635 -0.002190104 5 1 -0.000115657 0.000074131 0.000110335 6 1 -0.000115730 -0.000074072 0.000110226 7 8 -0.000827711 -0.000000035 0.003304624 8 8 0.000285316 0.000477608 0.001103291 9 8 0.000285684 -0.000477773 0.001104060 10 6 0.009898896 0.002566860 0.007781372 11 6 -0.000141292 0.000734193 -0.000374552 12 6 -0.000141469 -0.000734283 -0.000374622 13 6 0.009898441 -0.002566806 0.007781419 14 1 0.001295102 0.000304311 0.000916332 15 1 -0.000454626 -0.000093424 -0.000282509 16 1 -0.000454642 0.000093419 -0.000282550 17 1 0.001295031 -0.000304314 0.000916335 18 6 0.001982984 0.000032490 0.001172531 19 1 0.000423024 -0.000054562 -0.000705194 20 1 -0.000554343 -0.000057704 0.000175067 21 6 0.001982912 -0.000032626 0.001172223 22 1 0.000423049 0.000054417 -0.000705223 23 1 -0.000554350 0.000057769 0.000174989 ------------------------------------------------------------------- Cartesian Forces: Max 0.009898896 RMS 0.003242958 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81118 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410612 1.137976 -0.265527 2 6 0 -0.292754 0.679730 -1.141998 3 6 0 -0.292772 -0.679768 -1.141976 4 6 0 -1.410661 -1.137956 -0.265515 5 1 0 0.278154 1.381095 -1.751096 6 1 0 0.278130 -1.381168 -1.751040 7 8 0 -2.080409 0.000027 0.227806 8 8 0 -1.864748 2.222977 0.051856 9 8 0 -1.864863 -2.222933 0.051854 10 6 0 1.493483 1.390757 0.381294 11 6 0 0.930669 0.720256 1.412718 12 6 0 0.930618 -0.720131 1.412787 13 6 0 1.493391 -1.390768 0.381429 14 1 0 1.340853 2.473958 0.251486 15 1 0 0.352140 1.237458 2.193846 16 1 0 0.352047 -1.237218 2.193960 17 1 0 1.340685 -2.473970 0.251718 18 6 0 2.492166 0.761372 -0.520037 19 1 0 3.502373 1.119029 -0.167953 20 1 0 2.376639 1.143543 -1.569166 21 6 0 2.492134 -0.761535 -0.519941 22 1 0 3.502312 -1.119190 -0.167770 23 1 0 2.376635 -1.143833 -1.569028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492581 0.000000 3 C 2.306930 1.359498 0.000000 4 C 2.275932 2.306929 1.492580 0.000000 5 H 2.262289 1.090343 2.223542 3.377079 0.000000 6 H 3.377082 2.223542 1.090343 2.262289 2.762262 7 O 1.409586 2.352461 2.352461 1.409587 3.374347 8 O 1.218277 2.505607 3.510310 3.406287 2.924284 9 O 3.406287 3.510308 2.505606 1.218277 4.564227 10 C 2.985974 2.452880 3.130197 3.904715 2.454426 11 C 2.910772 2.832840 3.159642 3.428009 3.297303 12 C 3.427923 3.159616 2.832865 2.910818 3.853702 13 C 3.904655 3.130192 2.452888 2.985961 3.702389 14 H 3.102049 2.798165 3.815293 4.569906 2.516747 15 H 3.027492 3.443081 3.901203 3.846884 3.948250 16 H 3.846764 3.901163 3.443111 3.027542 4.735451 17 H 4.569828 3.815284 2.798164 3.101994 4.472333 18 C 3.929158 2.854694 3.196807 4.347906 2.607952 19 H 4.913990 3.942681 4.311324 5.407532 3.601473 20 H 4.005343 2.742855 3.260783 4.609597 2.119709 21 C 4.347907 3.196842 2.854701 3.929152 3.317878 22 H 5.407511 4.311352 3.942693 4.913981 4.376476 23 H 4.609664 3.260884 2.742892 4.005344 3.288165 6 7 8 9 10 6 H 0.000000 7 O 3.374350 0.000000 8 O 4.564233 2.240306 0.000000 9 O 2.924280 2.240307 4.445910 0.000000 10 C 3.702364 3.838019 3.475462 4.944266 0.000000 11 C 3.853720 3.315017 3.453183 4.281274 1.352836 12 C 3.297349 3.314980 4.281132 3.453297 2.415914 13 C 2.454460 3.837962 4.944175 3.475483 2.781525 14 H 4.472303 4.222076 3.221602 5.690102 1.101577 15 H 4.735484 3.363606 3.236350 4.634387 2.147443 16 H 3.948318 3.363537 4.634192 3.236501 3.390411 17 H 2.516800 4.221980 5.689996 3.221568 3.869916 18 C 3.317801 4.695461 4.630988 5.311952 1.485224 19 H 4.376402 5.707560 5.483886 6.326472 2.100273 20 H 3.288006 4.939839 4.667146 5.652540 2.155313 21 C 2.607943 4.695451 5.311939 4.630989 2.538088 22 H 3.601490 5.707530 6.326425 5.483890 3.261396 23 H 2.119712 4.939865 5.652610 4.667121 3.317809 11 12 13 14 15 11 C 0.000000 12 C 1.440387 0.000000 13 C 2.415913 1.352836 0.000000 14 H 2.142938 3.423320 3.869918 0.000000 15 H 1.101070 2.185600 3.390411 2.505843 0.000000 16 H 2.185600 1.101070 2.147444 4.303925 2.474677 17 H 3.423319 2.142939 1.101577 4.947929 4.303927 18 C 2.485056 2.892938 2.538090 2.203116 3.488772 19 H 3.044865 3.534851 3.261428 2.585330 3.939046 20 H 3.340903 3.802144 3.317782 2.481457 4.274070 21 C 2.892931 2.485052 1.485224 3.519797 3.992517 22 H 3.534806 3.044835 2.100271 4.214072 4.588530 23 H 3.802164 3.340914 2.155313 4.180374 4.891661 16 17 18 19 20 16 H 0.000000 17 H 2.505847 0.000000 18 C 3.992524 3.519794 0.000000 19 H 4.588582 4.214103 1.128007 0.000000 20 H 4.891637 4.180338 1.122530 1.797575 0.000000 21 C 3.488769 2.203117 1.522907 2.163562 2.177966 22 H 3.939019 2.585349 2.163562 2.238219 2.889812 23 H 4.274079 2.481445 2.177966 2.889782 2.287376 21 22 23 21 C 0.000000 22 H 1.128007 0.000000 23 H 1.122530 1.797576 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331306 0.8331097 0.6383423 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8039033571 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.683438559021E-01 A.U. after 12 cycles Convg = 0.6099D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.20D-06 Max=3.41D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.12D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.54D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.52D-08 Max=2.41D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003458946 -0.000182282 -0.002220448 2 6 -0.007854598 -0.000401762 -0.008266818 3 6 -0.007854701 0.000402112 -0.008267177 4 6 -0.003458777 0.000182351 -0.002220312 5 1 -0.000200029 0.000051369 -0.000019771 6 1 -0.000200095 -0.000051314 -0.000019877 7 8 -0.000724209 -0.000000045 0.003000600 8 8 0.000142753 0.000399792 0.001101503 9 8 0.000143141 -0.000399941 0.001102271 10 6 0.008889659 0.002008446 0.006845137 11 6 -0.000109537 0.000519010 -0.000310479 12 6 -0.000109692 -0.000519079 -0.000310572 13 6 0.008889273 -0.002008418 0.006845147 14 1 0.001256858 0.000252994 0.000892686 15 1 -0.000355847 -0.000065754 -0.000234242 16 1 -0.000355865 0.000065748 -0.000234279 17 1 0.001256796 -0.000252998 0.000892688 18 6 0.002156776 0.000020427 0.001173259 19 1 0.000389698 -0.000030364 -0.000642484 20 1 -0.000494540 -0.000062680 0.000181387 21 6 0.002156710 -0.000020581 0.001172977 22 1 0.000389721 0.000030230 -0.000642513 23 1 -0.000494549 0.000062740 0.000181315 ------------------------------------------------------------------- Cartesian Forces: Max 0.008889659 RMS 0.002914833 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.06997 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416079 1.137707 -0.269070 2 6 0 -0.304915 0.678972 -1.154575 3 6 0 -0.304934 -0.679011 -1.154553 4 6 0 -1.416128 -1.137686 -0.269058 5 1 0 0.274450 1.382592 -1.752701 6 1 0 0.274425 -1.382664 -1.752646 7 8 0 -2.081274 0.000027 0.231247 8 8 0 -1.864689 2.223439 0.053185 9 8 0 -1.864803 -2.223396 0.053184 10 6 0 1.507129 1.393593 0.391730 11 6 0 0.930560 0.721052 1.412231 12 6 0 0.930508 -0.720928 1.412300 13 6 0 1.507036 -1.393605 0.391865 14 1 0 1.364297 2.478876 0.268090 15 1 0 0.345884 1.236517 2.189978 16 1 0 0.345790 -1.236277 2.190091 17 1 0 1.364127 -2.478888 0.268321 18 6 0 2.495703 0.761347 -0.518145 19 1 0 3.510404 1.118896 -0.179321 20 1 0 2.367671 1.142528 -1.566394 21 6 0 2.495671 -0.761511 -0.518050 22 1 0 3.510343 -1.119061 -0.179139 23 1 0 2.367667 -1.142816 -1.566257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493064 0.000000 3 C 2.306336 1.357983 0.000000 4 C 2.275393 2.306335 1.493063 0.000000 5 H 2.262525 1.090183 2.223436 3.378025 0.000000 6 H 3.378027 2.223436 1.090183 2.262524 2.765255 7 O 1.409651 2.353066 2.353066 1.409651 3.375940 8 O 1.218160 2.505386 3.509371 3.406202 2.923041 9 O 3.406202 3.509369 2.505384 1.218160 4.565169 10 C 3.007870 2.487016 3.157570 3.922939 2.473500 11 C 2.916691 2.848976 3.174115 3.433451 3.299228 12 C 3.433366 3.174088 2.849001 2.916737 3.856479 13 C 3.922879 3.157565 2.487024 3.007857 3.718292 14 H 3.133331 2.837234 3.844800 4.593344 2.544248 15 H 3.026746 3.452597 3.908797 3.845567 3.946030 16 H 3.845446 3.908757 3.452627 3.026795 4.733832 17 H 4.593266 3.844791 2.837234 3.133276 4.492544 18 C 3.937731 2.873203 3.212976 4.355548 2.616111 19 H 4.927337 3.962489 4.329012 5.419496 3.607832 20 H 3.999980 2.743574 3.260434 4.604302 2.115163 21 C 4.355549 3.213011 2.873209 3.937725 3.324960 22 H 5.419476 4.329041 3.962501 4.927327 4.382392 23 H 4.604369 3.260536 2.743613 3.999982 3.285423 6 7 8 9 10 6 H 0.000000 7 O 3.375942 0.000000 8 O 4.565174 2.241021 0.000000 9 O 2.923038 2.241021 4.446835 0.000000 10 C 3.718268 3.852846 3.488899 4.956526 0.000000 11 C 3.856499 3.314475 3.452186 4.281453 1.351357 12 C 3.299276 3.314438 4.281311 3.452300 2.417696 13 C 2.473536 3.852789 4.956435 3.488919 2.787198 14 H 4.492514 4.244762 3.246195 5.708295 1.101601 15 H 4.733867 3.355091 3.229014 4.628609 2.146359 16 H 3.946099 3.355020 4.628415 3.229163 3.391022 17 H 2.544302 4.244666 5.708189 3.246160 3.877085 18 C 3.324884 4.699991 4.634345 5.314990 1.484886 19 H 4.382319 5.717281 5.492331 6.333864 2.101112 20 H 3.285265 4.932539 4.658786 5.645026 2.153559 21 C 2.616103 4.699981 5.314977 4.634345 2.539565 22 H 3.607850 5.717251 6.333818 5.492334 3.263769 23 H 2.115167 4.932564 5.645096 4.658760 3.317772 11 12 13 14 15 11 C 0.000000 12 C 1.441980 0.000000 13 C 2.417695 1.351357 0.000000 14 H 2.141759 3.425804 3.877086 0.000000 15 H 1.101108 2.185900 3.391021 2.504850 0.000000 16 H 2.185900 1.101108 2.146360 4.305090 2.472794 17 H 3.425803 2.141760 1.101601 4.957763 4.305092 18 C 2.485488 2.893716 2.539566 2.201852 3.490191 19 H 3.057273 3.545994 3.263801 2.579825 3.954946 20 H 3.333938 3.796119 3.317746 2.481515 4.266941 21 C 2.893709 2.485484 1.484886 3.521098 3.993384 22 H 3.545950 3.057244 2.101109 4.213155 4.601659 23 H 3.796140 3.333949 2.153560 4.181893 4.884479 16 17 18 19 20 16 H 0.000000 17 H 2.504853 0.000000 18 C 3.993390 3.521095 0.000000 19 H 4.601710 4.213186 1.127945 0.000000 20 H 4.884454 4.181857 1.122728 1.797322 0.000000 21 C 3.490189 2.201853 1.522858 2.163412 2.177331 22 H 3.954919 2.579844 2.163412 2.237957 2.888764 23 H 4.266951 2.481503 2.177331 2.888734 2.285344 21 22 23 21 C 0.000000 22 H 1.127946 0.000000 23 H 1.122728 1.797323 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298526 0.8290008 0.6363374 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3370015350 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.701649980051E-01 A.U. after 12 cycles Convg = 0.4788D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.96D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.07D-06 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.94D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003292210 -0.000138332 -0.002132285 2 6 -0.007112260 -0.000289139 -0.007279480 3 6 -0.007112400 0.000289494 -0.007279853 4 6 -0.003292083 0.000138399 -0.002132213 5 1 -0.000251854 0.000032877 -0.000108816 6 1 -0.000251914 -0.000032826 -0.000108921 7 8 -0.000668250 -0.000000047 0.002622460 8 8 -0.000017896 0.000318623 0.001060029 9 8 -0.000017485 -0.000318748 0.001060779 10 6 0.007957350 0.001548914 0.006005158 11 6 -0.000031437 0.000371532 -0.000267902 12 6 -0.000031578 -0.000371591 -0.000268007 13 6 0.007957031 -0.001548911 0.006005149 14 1 0.001181050 0.000198402 0.000840599 15 1 -0.000273136 -0.000044827 -0.000193600 16 1 -0.000273154 0.000044821 -0.000193632 17 1 0.001180997 -0.000198409 0.000840602 18 6 0.002247372 0.000011725 0.001149688 19 1 0.000353592 -0.000014415 -0.000568448 20 1 -0.000426323 -0.000061693 0.000183903 21 6 0.002247309 -0.000011889 0.001149428 22 1 0.000353612 0.000014293 -0.000568475 23 1 -0.000426334 0.000061746 0.000183838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957350 RMS 0.002611649 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32876 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421813 1.137476 -0.272788 2 6 0 -0.317172 0.678351 -1.166924 3 6 0 -0.317190 -0.678388 -1.166903 4 6 0 -1.421862 -1.137456 -0.272775 5 1 0 0.269267 1.383669 -1.755870 6 1 0 0.269240 -1.383740 -1.755818 7 8 0 -2.082196 0.000027 0.234546 8 8 0 -1.864847 2.223851 0.054591 9 8 0 -1.864960 -2.223808 0.054591 10 6 0 1.520735 1.396012 0.401904 11 6 0 0.930599 0.721686 1.411785 12 6 0 0.930547 -0.721561 1.411854 13 6 0 1.520642 -1.396023 0.402039 14 1 0 1.388523 2.483444 0.285254 15 1 0 0.340563 1.235815 2.186405 16 1 0 0.340469 -1.235575 2.186518 17 1 0 1.388353 -2.483457 0.285486 18 6 0 2.499748 0.761307 -0.516085 19 1 0 3.518582 1.119004 -0.190374 20 1 0 2.359146 1.141474 -1.563307 21 6 0 2.499717 -0.761471 -0.515991 22 1 0 3.518522 -1.119171 -0.190193 23 1 0 2.359141 -1.141762 -1.563171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493488 0.000000 3 C 2.305862 1.356739 0.000000 4 C 2.274932 2.305861 1.493488 0.000000 5 H 2.262719 1.090066 2.223263 3.378692 0.000000 6 H 3.378694 2.223262 1.090065 2.262719 2.767409 7 O 1.409710 2.353625 2.353625 1.409711 3.377218 8 O 1.218058 2.505188 3.508601 3.406140 2.922006 9 O 3.406139 3.508599 2.505187 1.218058 4.565806 10 C 3.029957 2.520746 3.184692 3.941133 2.494457 11 C 2.923099 2.865057 3.188545 3.439218 3.302972 12 C 3.439133 3.188518 2.865083 2.923144 3.860539 13 C 3.941073 3.184687 2.520755 3.029944 3.734863 14 H 3.165601 2.876904 3.874972 4.617421 2.574574 15 H 3.027089 3.462397 3.916821 3.845273 3.945691 16 H 3.845152 3.916781 3.462427 3.027137 4.733702 17 H 4.617343 3.874962 2.876905 3.165546 4.513773 18 C 3.947067 2.892320 3.229773 4.363889 2.626680 19 H 4.941117 3.982566 4.347112 5.431978 3.616473 20 H 3.995135 2.744864 3.260646 4.599458 2.112660 21 C 4.363891 3.229808 2.892327 3.947061 3.333742 22 H 5.431960 4.347141 3.982579 4.941107 4.390126 23 H 4.599525 3.260747 2.744903 3.995137 3.283673 6 7 8 9 10 6 H 0.000000 7 O 3.377220 0.000000 8 O 4.565810 2.241655 0.000000 9 O 2.922004 2.241655 4.447658 0.000000 10 C 3.734840 3.867544 3.502586 4.968567 0.000000 11 C 3.860560 3.314154 3.451520 4.281712 1.350125 12 C 3.303022 3.314116 4.281570 3.451632 2.419181 13 C 2.494495 3.867487 4.968475 3.502606 2.792036 14 H 4.513744 4.268000 3.271851 5.726830 1.101634 15 H 4.733738 3.347639 3.222526 4.623629 2.145440 16 H 3.945762 3.347568 4.623435 3.222674 3.391626 17 H 2.574629 4.267903 5.726724 3.271815 3.883472 18 C 3.333667 4.705020 4.638361 5.318577 1.484595 19 H 4.390053 5.727249 5.501091 6.341682 2.102122 20 H 3.283515 4.925515 4.650940 5.637889 2.151692 21 C 2.626674 4.705009 5.318564 4.638361 2.540801 22 H 3.616492 5.727220 6.341638 5.501092 3.266171 23 H 2.112665 4.925540 5.637959 4.650915 3.317340 11 12 13 14 15 11 C 0.000000 12 C 1.443247 0.000000 13 C 2.419180 1.350125 0.000000 14 H 2.140692 3.427978 3.883473 0.000000 15 H 1.101139 2.186169 3.391625 2.503832 0.000000 16 H 2.186168 1.101139 2.145441 4.306312 2.471390 17 H 3.427977 2.140693 1.101633 4.966901 4.306314 18 C 2.486058 2.894519 2.540802 2.200619 3.491517 19 H 3.069599 3.557069 3.266203 2.573921 3.970206 20 H 3.326882 3.789905 3.317313 2.481969 4.259568 21 C 2.894513 2.486055 1.484595 3.522247 3.994251 22 H 3.557026 3.069570 2.102120 4.212099 4.614499 23 H 3.789926 3.326894 2.151693 4.183407 4.877177 16 17 18 19 20 16 H 0.000000 17 H 2.503836 0.000000 18 C 3.994257 3.522245 0.000000 19 H 4.614549 4.212131 1.127855 0.000000 20 H 4.877151 4.183372 1.122929 1.797148 0.000000 21 C 3.491515 2.200620 1.522779 2.163401 2.176657 22 H 3.970179 2.573939 2.163401 2.238175 2.887925 23 H 4.259578 2.481956 2.176656 2.887895 2.283236 21 22 23 21 C 0.000000 22 H 1.127855 0.000000 23 H 1.122929 1.797149 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2266952 0.8247229 0.6342543 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8602977840 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.718010450030E-01 A.U. after 12 cycles Convg = 0.4009D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.06D-06 Max=5.71D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003076167 -0.000098931 -0.001973546 2 6 -0.006452272 -0.000212558 -0.006417809 3 6 -0.006452439 0.000212905 -0.006418190 4 6 -0.003076069 0.000098994 -0.001973530 5 1 -0.000282508 0.000018828 -0.000168834 6 1 -0.000282565 -0.000018781 -0.000168936 7 8 -0.000656578 -0.000000041 0.002220516 8 8 -0.000182031 0.000241041 0.000992843 9 8 -0.000181595 -0.000241138 0.000993563 10 6 0.007121946 0.001190172 0.005270193 11 6 0.000082151 0.000270674 -0.000232602 12 6 0.000082025 -0.000270729 -0.000232707 13 6 0.007121686 -0.001190189 0.005270177 14 1 0.001084868 0.000148152 0.000773083 15 1 -0.000206223 -0.000030287 -0.000160736 16 1 -0.000206240 0.000030280 -0.000160763 17 1 0.001084825 -0.000148159 0.000773086 18 6 0.002277314 0.000007401 0.001116612 19 1 0.000319197 -0.000005239 -0.000492651 20 1 -0.000357888 -0.000057127 0.000183294 21 6 0.002277251 -0.000007572 0.001116378 22 1 0.000319213 0.000005130 -0.000492679 23 1 -0.000357902 0.000057175 0.000183236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121946 RMS 0.002340302 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58757 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427740 1.137287 -0.276574 2 6 0 -0.329560 0.677830 -1.179081 3 6 0 -0.329579 -0.677867 -1.179061 4 6 0 -1.427788 -1.137267 -0.276562 5 1 0 0.262776 1.384389 -1.760439 6 1 0 0.262747 -1.384458 -1.760389 7 8 0 -2.083233 0.000027 0.237621 8 8 0 -1.865265 2.224200 0.056044 9 8 0 -1.865378 -2.224157 0.056045 10 6 0 1.534315 1.398074 0.411839 11 6 0 0.930885 0.722195 1.411382 12 6 0 0.930833 -0.722071 1.411450 13 6 0 1.534221 -1.398085 0.411973 14 1 0 1.413100 2.487596 0.302661 15 1 0 0.336109 1.235291 2.183092 16 1 0 0.336015 -1.235051 2.183204 17 1 0 1.412929 -2.487609 0.302893 18 6 0 2.504271 0.761260 -0.513856 19 1 0 3.526876 1.119269 -0.200939 20 1 0 2.351219 1.140435 -1.559906 21 6 0 2.504239 -0.761424 -0.513763 22 1 0 3.526816 -1.119438 -0.200758 23 1 0 2.351214 -1.140722 -1.559771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493860 0.000000 3 C 2.305477 1.355697 0.000000 4 C 2.274554 2.305476 1.493859 0.000000 5 H 2.262909 1.089983 2.223012 3.379148 0.000000 6 H 3.379150 2.223012 1.089983 2.262909 2.768847 7 O 1.409762 2.354109 2.354109 1.409762 3.378233 8 O 1.217967 2.505032 3.507964 3.406093 2.921207 9 O 3.406093 3.507963 2.505031 1.217967 4.566208 10 C 3.052161 2.554175 3.211634 3.959280 2.517099 11 C 2.929950 2.881178 3.203020 3.445300 3.308371 12 C 3.445215 3.202993 2.881205 2.929994 3.865793 13 C 3.959220 3.211629 2.554184 3.052148 3.752081 14 H 3.198315 2.916793 3.905457 4.641743 2.607047 15 H 3.028321 3.472476 3.925225 3.845811 3.947030 16 H 3.845689 3.925184 3.472506 3.028368 4.734886 17 H 4.641665 3.905447 2.916794 3.198260 4.535698 18 C 3.957071 2.912059 3.247198 4.372848 2.639424 19 H 4.955226 4.002966 4.365624 5.444848 3.627214 20 H 3.990925 2.746927 3.261586 4.595192 2.112185 21 C 4.372850 3.247233 2.912066 3.957065 3.344080 22 H 5.444831 4.365653 4.002980 4.955217 4.399513 23 H 4.595260 3.261688 2.746967 3.990927 3.282990 6 7 8 9 10 6 H 0.000000 7 O 3.378234 0.000000 8 O 4.566211 2.242192 0.000000 9 O 2.921206 2.242192 4.448357 0.000000 10 C 3.752059 3.882207 3.516563 4.980467 0.000000 11 C 3.865815 3.314234 3.451291 4.282174 1.349083 12 C 3.308422 3.314195 4.282033 3.451402 2.420419 13 C 2.517139 3.882150 4.980376 3.516582 2.796159 14 H 4.535669 4.291454 3.298162 5.745421 1.101668 15 H 4.734925 3.341249 3.216881 4.619378 2.144652 16 H 3.947102 3.341178 4.619184 3.217027 3.392198 17 H 2.607104 4.291356 5.745314 3.298126 3.889105 18 C 3.344007 4.710561 4.643041 5.322719 1.484338 19 H 4.399440 5.737452 5.510182 6.349877 2.103219 20 H 3.282834 4.918943 4.643768 5.631294 2.149765 21 C 2.639420 4.710550 5.322706 4.643040 2.541835 22 H 3.627235 5.737424 6.349835 5.510182 3.268517 23 H 2.112191 4.918968 5.631364 4.643742 3.316633 11 12 13 14 15 11 C 0.000000 12 C 1.444267 0.000000 13 C 2.420418 1.349083 0.000000 14 H 2.139728 3.429863 3.889106 0.000000 15 H 1.101164 2.186411 3.392198 2.502839 0.000000 16 H 2.186411 1.101164 2.144653 4.307512 2.470342 17 H 3.429863 2.139729 1.101668 4.975205 4.307514 18 C 2.486687 2.895304 2.541836 2.199453 3.492730 19 H 3.081626 3.567881 3.268549 2.567875 3.984729 20 H 3.319763 3.783567 3.316607 2.482754 4.252023 21 C 2.895298 2.486684 1.484338 3.523246 3.995083 22 H 3.567838 3.081598 2.103217 4.210929 4.626889 23 H 3.783589 3.319775 2.149765 4.184902 4.869816 16 17 18 19 20 16 H 0.000000 17 H 2.502842 0.000000 18 C 3.995088 3.523245 0.000000 19 H 4.626939 4.210960 1.127745 0.000000 20 H 4.869790 4.184866 1.123129 1.797055 0.000000 21 C 3.492728 2.199454 1.522684 2.163481 2.175982 22 H 3.984703 2.567893 2.163481 2.238707 2.887271 23 H 4.252034 2.482741 2.175982 2.887241 2.281156 21 22 23 21 C 0.000000 22 H 1.127745 0.000000 23 H 1.123128 1.797056 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236590 0.8202766 0.6320875 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3743979571 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.732704779542E-01 A.U. after 12 cycles Convg = 0.3608D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.36D-06 Max=6.51D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.57D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002842647 -0.000067022 -0.001785582 2 6 -0.005872409 -0.000158636 -0.005678813 3 6 -0.005872589 0.000158971 -0.005679194 4 6 -0.002842573 0.000067083 -0.001785606 5 1 -0.000300237 0.000008821 -0.000209511 6 1 -0.000300291 -0.000008779 -0.000209609 7 8 -0.000677478 -0.000000037 0.001831642 8 8 -0.000337135 0.000170914 0.000911418 9 8 -0.000336677 -0.000170982 0.000912095 10 6 0.006383794 0.000918176 0.004635129 11 6 0.000218787 0.000201164 -0.000195497 12 6 0.000218679 -0.000201221 -0.000195593 13 6 0.006383584 -0.000918211 0.004635117 14 1 0.000981468 0.000105914 0.000699897 15 1 -0.000152417 -0.000020844 -0.000134164 16 1 -0.000152432 0.000020837 -0.000134189 17 1 0.000981434 -0.000105923 0.000699901 18 6 0.002265611 0.000006579 0.001082228 19 1 0.000288396 -0.000000487 -0.000421095 20 1 -0.000294404 -0.000051144 0.000180292 21 6 0.002265547 -0.000006750 0.001082015 22 1 0.000288409 0.000000390 -0.000421124 23 1 -0.000294421 0.000051187 0.000180242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383794 RMS 0.002102094 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84638 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433806 1.137137 -0.280358 2 6 0 -0.342103 0.677388 -1.191078 3 6 0 -0.342123 -0.677424 -1.191059 4 6 0 -1.433855 -1.137116 -0.280346 5 1 0 0.255078 1.384808 -1.766298 6 1 0 0.255048 -1.384877 -1.766251 7 8 0 -2.084437 0.000027 0.240415 8 8 0 -1.865975 2.224480 0.057517 9 8 0 -1.866087 -2.224437 0.057519 10 6 0 1.547865 1.399839 0.421547 11 6 0 0.931513 0.722609 1.411040 12 6 0 0.931460 -0.722485 1.411108 13 6 0 1.547771 -1.399851 0.421682 14 1 0 1.437685 2.491308 0.320061 15 1 0 0.332479 1.234889 2.180023 16 1 0 0.332385 -1.234650 2.180134 17 1 0 1.437513 -2.491321 0.320293 18 6 0 2.509242 0.761210 -0.511453 19 1 0 3.535272 1.119629 -0.210904 20 1 0 2.343988 1.139436 -1.556197 21 6 0 2.509210 -0.761375 -0.511359 22 1 0 3.535212 -1.119801 -0.210724 23 1 0 2.343983 -1.139722 -1.556064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494187 0.000000 3 C 2.305164 1.354812 0.000000 4 C 2.274253 2.305163 1.494186 0.000000 5 H 2.263115 1.089930 2.222690 3.379445 0.000000 6 H 3.379446 2.222690 1.089930 2.263115 2.769685 7 O 1.409803 2.354510 2.354510 1.409803 3.379031 8 O 1.217885 2.504929 3.507437 3.406055 2.920654 9 O 3.406055 3.507436 2.504928 1.217885 4.566432 10 C 3.074418 2.587368 3.238453 3.977367 2.541297 11 C 2.937243 2.897440 3.217633 3.451714 3.315351 12 C 3.451629 3.217605 2.897467 2.937286 3.872220 13 C 3.977307 3.238447 2.587379 3.074404 3.769965 14 H 3.231060 2.956602 3.935996 4.666015 2.641174 15 H 3.030313 3.482842 3.933983 3.847046 3.949927 16 H 3.846924 3.933941 3.482873 3.030360 4.737285 17 H 4.665937 3.935987 2.956605 3.231005 4.558113 18 C 3.967663 2.932420 3.265243 4.382358 2.654198 19 H 4.969594 4.023724 4.384552 5.458016 3.639951 20 H 3.987418 2.749889 3.263357 4.591577 2.113739 21 C 4.382360 3.265278 2.932428 3.967657 3.355903 22 H 5.458000 4.384582 4.023739 4.969585 4.410460 23 H 4.591645 3.263459 2.749929 3.987420 3.283439 6 7 8 9 10 6 H 0.000000 7 O 3.379032 0.000000 8 O 4.566435 2.242625 0.000000 9 O 2.920653 2.242625 4.448917 0.000000 10 C 3.769944 3.896909 3.530843 4.992291 0.000000 11 C 3.872245 3.314882 3.451605 4.282951 1.348194 12 C 3.315404 3.314843 4.282810 3.451715 2.421456 13 C 2.541339 3.896852 4.992199 3.530861 2.799690 14 H 4.558085 4.314878 3.324801 5.763861 1.101700 15 H 4.737325 3.335933 3.212091 4.615805 2.143970 16 H 3.950001 3.335861 4.615611 3.212235 3.392721 17 H 2.641233 4.314781 5.763755 3.324764 3.894041 18 C 3.355830 4.716630 4.648377 5.327412 1.484110 19 H 4.410388 5.747898 5.519621 6.358420 2.104353 20 H 3.283283 4.912944 4.637368 5.625341 2.147812 21 C 2.654195 4.716619 5.327400 4.648375 2.542705 22 H 3.639973 5.747870 6.358380 5.519621 3.270765 23 H 2.113747 4.912970 5.625411 4.637342 3.315739 11 12 13 14 15 11 C 0.000000 12 C 1.445095 0.000000 13 C 2.421454 1.348194 0.000000 14 H 2.138865 3.431489 3.894042 0.000000 15 H 1.101184 2.186624 3.392721 2.501905 0.000000 16 H 2.186624 1.101184 2.143971 4.308634 2.469539 17 H 3.431488 2.138865 1.101700 4.982629 4.308635 18 C 2.487307 2.896029 2.542706 2.198383 3.493810 19 H 3.093201 3.578288 3.270796 2.561893 3.998462 20 H 3.312602 3.777153 3.315712 2.483805 4.244363 21 C 2.896024 2.487305 1.484110 3.524113 3.995843 22 H 3.578246 3.093174 2.104350 4.209687 4.638721 23 H 3.777176 3.312614 2.147812 4.186359 4.862435 16 17 18 19 20 16 H 0.000000 17 H 2.501908 0.000000 18 C 3.995848 3.524111 0.000000 19 H 4.638770 4.209718 1.127622 0.000000 20 H 4.862408 4.186324 1.123323 1.797043 0.000000 21 C 3.493808 2.198384 1.522585 2.163621 2.175332 22 H 3.998437 2.561911 2.163621 2.239430 2.886774 23 H 4.244375 2.483792 2.175331 2.886744 2.279159 21 22 23 21 C 0.000000 22 H 1.127622 0.000000 23 H 1.123323 1.797043 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207373 0.8156630 0.6298327 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8792883259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.745929492103E-01 A.U. after 12 cycles Convg = 0.3563D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002614062 -0.000043031 -0.001597692 2 6 -0.005365872 -0.000119575 -0.005050468 3 6 -0.005366064 0.000119891 -0.005050845 4 6 -0.002614008 0.000043092 -0.001597744 5 1 -0.000310165 0.000002151 -0.000237197 6 1 -0.000310218 -0.000002114 -0.000237292 7 8 -0.000716896 -0.000000030 0.001478786 8 8 -0.000474259 0.000110323 0.000823790 9 8 -0.000473786 -0.000110364 0.000824418 10 6 0.005736114 0.000714163 0.004090042 11 6 0.000366306 0.000152536 -0.000151121 12 6 0.000366217 -0.000152597 -0.000151203 13 6 0.005735949 -0.000714212 0.004090040 14 1 0.000879627 0.000072518 0.000627461 15 1 -0.000108580 -0.000014991 -0.000111941 16 1 -0.000108593 0.000014984 -0.000111961 17 1 0.000879601 -0.000072527 0.000627465 18 6 0.002226196 0.000007754 0.001049199 19 1 0.000261590 0.000001816 -0.000356876 20 1 -0.000238401 -0.000045147 0.000175539 21 6 0.002226130 -0.000007925 0.001049008 22 1 0.000261600 -0.000001903 -0.000356906 23 1 -0.000238422 0.000045186 0.000175496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736114 RMS 0.001895714 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10518 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439978 1.137020 -0.284100 2 6 0 -0.354809 0.677009 -1.202936 3 6 0 -0.354829 -0.677045 -1.202918 4 6 0 -1.440026 -1.137000 -0.284088 5 1 0 0.246241 1.384983 -1.773371 6 1 0 0.246209 -1.385050 -1.773326 7 8 0 -2.085851 0.000027 0.242896 8 8 0 -1.866994 2.224687 0.058982 9 8 0 -1.867105 -2.224644 0.058985 10 6 0 1.561371 1.401360 0.431035 11 6 0 0.932567 0.722948 1.410795 12 6 0 0.932515 -0.722824 1.410862 13 6 0 1.561276 -1.401372 0.431170 14 1 0 1.462016 2.494585 0.337265 15 1 0 0.329663 1.234566 2.177211 16 1 0 0.329567 -1.234327 2.177322 17 1 0 1.461844 -2.494597 0.337497 18 6 0 2.514626 0.761164 -0.508871 19 1 0 3.543756 1.120048 -0.220208 20 1 0 2.337499 1.138488 -1.552198 21 6 0 2.514594 -0.761329 -0.508778 22 1 0 3.543697 -1.120222 -0.220028 23 1 0 2.337493 -1.138773 -1.552066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494477 0.000000 3 C 2.304910 1.354054 0.000000 4 C 2.274020 2.304909 1.494477 0.000000 5 H 2.263349 1.089901 2.222309 3.379624 0.000000 6 H 3.379625 2.222309 1.089901 2.263350 2.770033 7 O 1.409834 2.354834 2.354834 1.409834 3.379658 8 O 1.217812 2.504885 3.507005 3.406015 2.920340 9 O 3.406014 3.507004 2.504884 1.217812 4.566527 10 C 3.096674 2.620361 3.265178 3.995379 2.566952 11 C 2.945012 2.913938 3.232470 3.458502 3.323890 12 C 3.458416 3.232441 2.913966 2.945056 3.879841 13 C 3.995319 3.265172 2.620372 3.096660 3.788547 14 H 3.263533 2.996106 3.966399 4.690025 2.676586 15 H 3.033018 3.493532 3.943102 3.848911 3.954325 16 H 3.848789 3.943060 3.493563 3.033064 4.740855 17 H 4.689947 3.966390 2.996110 3.263478 4.580895 18 C 3.978780 2.953382 3.283887 4.392360 2.670896 19 H 4.984173 4.044855 4.403888 5.471420 3.654602 20 H 3.984647 2.753810 3.266004 4.588643 2.117318 21 C 4.392363 3.283922 2.953391 3.978773 3.369165 22 H 5.471405 4.403918 4.044871 4.984164 4.422911 23 H 4.588710 3.266105 2.753850 3.984648 3.285065 6 7 8 9 10 6 H 0.000000 7 O 3.379659 0.000000 8 O 4.566529 2.242952 0.000000 9 O 2.920339 2.242952 4.449331 0.000000 10 C 3.788527 3.911695 3.545416 5.004076 0.000000 11 C 3.879867 3.316240 3.452559 4.284140 1.347429 12 C 3.323946 3.316201 4.284000 3.452667 2.422329 13 C 2.566996 3.911637 5.003985 3.545433 2.802732 14 H 4.580868 4.338097 3.351506 5.782007 1.101728 15 H 4.740897 3.331721 3.208198 4.612896 2.143375 16 H 3.954401 3.331648 4.612702 3.208340 3.393185 17 H 2.676647 4.337999 5.781901 3.351469 3.898351 18 C 3.369094 4.723227 4.654348 5.332643 1.483904 19 H 4.422840 5.758593 5.529412 6.367286 2.105495 20 H 3.284910 4.907594 4.631791 5.620077 2.145855 21 C 2.670895 4.723216 5.332631 4.654346 2.543444 22 H 3.654627 5.758565 6.367247 5.529410 3.272900 23 H 2.117327 4.907619 5.620146 4.631765 3.314714 11 12 13 14 15 11 C 0.000000 12 C 1.445772 0.000000 13 C 2.422328 1.347429 0.000000 14 H 2.138102 3.432885 3.898352 0.000000 15 H 1.101200 2.186801 3.393185 2.501054 0.000000 16 H 2.186801 1.101200 2.143375 4.309644 2.468893 17 H 3.432885 2.138103 1.101728 4.989182 4.309645 18 C 2.487868 2.896666 2.543445 2.197426 3.494741 19 H 3.104217 3.588195 3.272931 2.556124 4.011375 20 H 3.305425 3.770701 3.314688 2.485063 4.236641 21 C 2.896661 2.487866 1.483904 3.524866 3.996506 22 H 3.588155 3.104191 2.105492 4.208419 4.649925 23 H 3.770725 3.305438 2.145855 4.187758 4.855062 16 17 18 19 20 16 H 0.000000 17 H 2.501057 0.000000 18 C 3.996511 3.524865 0.000000 19 H 4.649972 4.208450 1.127490 0.000000 20 H 4.855034 4.187724 1.123512 1.797108 0.000000 21 C 3.494739 2.197427 1.522493 2.163799 2.174717 22 H 4.011351 2.556141 2.163799 2.240269 2.886409 23 H 4.236653 2.485050 2.174716 2.886380 2.277261 21 22 23 21 C 0.000000 22 H 1.127490 0.000000 23 H 1.123512 1.797108 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179180 0.8108858 0.6274885 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3747776719 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.757877089551E-01 A.U. after 12 cycles Convg = 0.3280D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.85D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.16D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002403549 -0.000025986 -0.001426818 2 6 -0.004924926 -0.000090669 -0.004518684 3 6 -0.004925124 0.000090966 -0.004519052 4 6 -0.002403511 0.000026045 -0.001426889 5 1 -0.000315243 -0.000001984 -0.000255664 6 1 -0.000315295 0.000002018 -0.000255754 7 8 -0.000762362 -0.000000023 0.001173034 8 8 -0.000588410 0.000060232 0.000734829 9 8 -0.000587928 -0.000060249 0.000735404 10 6 0.005170105 0.000560498 0.003624103 11 6 0.000514558 0.000117808 -0.000096785 12 6 0.000514486 -0.000117872 -0.000096853 13 6 0.005169981 -0.000560558 0.003624117 14 1 0.000784417 0.000047226 0.000559497 15 1 -0.000072113 -0.000011421 -0.000092404 16 1 -0.000072123 0.000011414 -0.000092420 17 1 0.000784397 -0.000047235 0.000559502 18 6 0.002168438 0.000009590 0.001017110 19 1 0.000238493 0.000002919 -0.000301102 20 1 -0.000190569 -0.000039774 0.000169531 21 6 0.002168371 -0.000009758 0.001016938 22 1 0.000238500 -0.000002995 -0.000301133 23 1 -0.000190592 0.000039808 0.000169495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170105 RMS 0.001718543 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36399 # 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 -1.446236 1.136932 -0.287785 2 6 0 -0.367674 0.676683 -1.214671 3 6 0 -0.367695 -0.676718 -1.214653 4 6 0 -1.446284 -1.136911 -0.287773 5 1 0 0.236321 1.384963 -1.781585 6 1 0 0.236287 -1.385029 -1.781543 7 8 0 -2.087497 0.000027 0.245055 8 8 0 -1.868322 2.224822 0.060414 9 8 0 -1.868432 -2.224780 0.060418 10 6 0 1.574807 1.402675 0.440304 11 6 0 0.934120 0.723226 1.410693 12 6 0 0.934067 -0.723102 1.410760 13 6 0 1.574712 -1.402687 0.440439 14 1 0 1.485896 2.497445 0.354130 15 1 0 0.327672 1.234292 2.174697 16 1 0 0.327577 -1.234052 2.174807 17 1 0 1.485723 -2.497459 0.354363 18 6 0 2.520386 0.761123 -0.506115 19 1 0 3.552314 1.120502 -0.228823 20 1 0 2.331764 1.137588 -1.547934 21 6 0 2.520353 -0.761288 -0.506023 22 1 0 3.552255 -1.120678 -0.228644 23 1 0 2.331757 -1.137872 -1.547804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494738 0.000000 3 C 2.304704 1.353401 0.000000 4 C 2.273842 2.304704 1.494737 0.000000 5 H 2.263615 1.089891 2.221885 3.379716 0.000000 6 H 3.379717 2.221885 1.089891 2.263616 2.769993 7 O 1.409853 2.355090 2.355090 1.409853 3.380154 8 O 1.217746 2.504899 3.506653 3.405965 2.920247 9 O 3.405965 3.506652 2.504899 1.217746 4.566531 10 C 3.118883 2.653157 3.291819 4.013301 2.593964 11 C 2.953316 2.930762 3.247615 3.465721 3.333985 12 C 3.465635 3.247586 2.930790 2.953359 3.888683 13 C 4.013241 3.291813 2.653169 3.118870 3.807844 14 H 3.295520 3.035133 3.996523 4.713626 2.712993 15 H 3.036453 3.504604 3.952618 3.851400 3.960204 16 H 3.851278 3.952574 3.504635 3.036499 4.745588 17 H 4.713548 3.996514 3.035138 3.295466 4.603963 18 C 3.990362 2.974907 3.303092 4.402803 2.689415 19 H 4.998925 4.066347 4.423610 5.485013 3.671079 20 H 3.982620 2.758707 3.269535 4.586393 2.122892 21 C 4.402806 3.303127 2.974917 3.990356 3.383823 22 H 5.484999 4.423641 4.066364 4.998915 4.436810 23 H 4.586460 3.269636 2.758748 3.982622 3.287888 6 7 8 9 10 6 H 0.000000 7 O 3.380155 0.000000 8 O 4.566532 2.243177 0.000000 9 O 2.920247 2.243177 4.449602 0.000000 10 C 3.807826 3.926578 3.560250 5.015839 0.000000 11 C 3.888712 3.318418 3.454233 4.285822 1.346768 12 C 3.334043 3.318378 4.285683 3.454340 2.423068 13 C 2.594012 3.926519 5.015748 3.560266 2.805362 14 H 4.603937 4.360979 3.378073 5.799758 1.101750 15 H 4.745632 3.328659 3.205267 4.610664 2.142852 16 H 3.960282 3.328585 4.610471 3.205407 3.393584 17 H 2.713057 4.360881 5.799652 3.378034 3.902097 18 C 3.383754 4.730339 4.660915 5.338380 1.483718 19 H 4.436740 5.769531 5.539538 6.376445 2.106629 20 H 3.287734 4.902930 4.627050 5.615511 2.143910 21 C 2.689417 4.730328 5.338369 4.660912 2.544078 22 H 3.671106 5.769503 6.376408 5.539535 3.274921 23 H 2.122903 4.902954 5.615581 4.627023 3.313597 11 12 13 14 15 11 C 0.000000 12 C 1.446328 0.000000 13 C 2.423068 1.346768 0.000000 14 H 2.137437 3.434081 3.902098 0.000000 15 H 1.101213 2.186939 3.393584 2.500301 0.000000 16 H 2.186939 1.101212 2.142853 4.310527 2.468344 17 H 3.434080 2.137438 1.101750 4.994904 4.310529 18 C 2.488339 2.897195 2.544079 2.196590 3.495517 19 H 3.114607 3.597544 3.274951 2.550664 4.023452 20 H 3.298269 3.764253 3.313571 2.486474 4.228915 21 C 2.897191 2.488336 1.483718 3.525523 3.997055 22 H 3.597505 3.114582 2.106627 4.207170 4.660457 23 H 3.764276 3.298283 2.143911 4.189077 4.847734 16 17 18 19 20 16 H 0.000000 17 H 2.500303 0.000000 18 C 3.997059 3.525521 0.000000 19 H 4.660503 4.207201 1.127351 0.000000 20 H 4.847706 4.189043 1.123696 1.797245 0.000000 21 C 3.495515 2.196591 1.522411 2.164005 2.174138 22 H 4.023429 2.550681 2.164005 2.241180 2.886155 23 H 4.228927 2.486460 2.174138 2.886126 2.275460 21 22 23 21 C 0.000000 22 H 1.127351 0.000000 23 H 1.123695 1.797245 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151858 0.8059524 0.6250567 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8607567268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.768726241675E-01 A.U. after 12 cycles Convg = 0.2902D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.24D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002216730 -0.000014367 -0.001280118 2 6 -0.004541959 -0.000068919 -0.004069836 3 6 -0.004542158 0.000069197 -0.004070189 4 6 -0.002216706 0.000014430 -0.001280197 5 1 -0.000317154 -0.000004350 -0.000267177 6 1 -0.000317205 0.000004381 -0.000267263 7 8 -0.000804808 -0.000000020 0.000916872 8 8 -0.000678075 0.000020713 0.000647071 9 8 -0.000677593 -0.000020715 0.000647590 10 6 0.004676656 0.000443093 0.003226850 11 6 0.000656229 0.000092328 -0.000032039 12 6 0.000656172 -0.000092394 -0.000032089 13 6 0.004676566 -0.000443161 0.003226880 14 1 0.000698219 0.000028677 0.000497780 15 1 -0.000041181 -0.000009185 -0.000074442 16 1 -0.000041189 0.000009178 -0.000074455 17 1 0.000698206 -0.000028686 0.000497787 18 6 0.002098368 0.000011250 0.000984620 19 1 0.000218580 0.000003470 -0.000253681 20 1 -0.000150550 -0.000035162 0.000162656 21 6 0.002098300 -0.000011413 0.000984469 22 1 0.000218585 -0.000003539 -0.000253713 23 1 -0.000150575 0.000035192 0.000162626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676656 RMS 0.001567296 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.62279 # 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 -1.452570 1.136865 -0.291417 2 6 0 -0.380689 0.676401 -1.226293 3 6 0 -0.380710 -0.676435 -1.226277 4 6 0 -1.452618 -1.136843 -0.291405 5 1 0 0.225375 1.384798 -1.790858 6 1 0 0.225340 -1.384863 -1.790819 7 8 0 -2.089382 0.000027 0.246897 8 8 0 -1.869948 2.224891 0.061787 9 8 0 -1.870057 -2.224849 0.061793 10 6 0 1.588143 1.403814 0.449356 11 6 0 0.936223 0.723455 1.410789 12 6 0 0.936171 -0.723331 1.410857 13 6 0 1.588048 -1.403826 0.449491 14 1 0 1.509182 2.499918 0.370553 15 1 0 0.326535 1.234046 2.172541 16 1 0 0.326439 -1.233807 2.172651 17 1 0 1.509008 -2.499931 0.370787 18 6 0 2.526474 0.761088 -0.503198 19 1 0 3.560921 1.120979 -0.236751 20 1 0 2.326771 1.136734 -1.543439 21 6 0 2.526441 -0.761254 -0.503106 22 1 0 3.560863 -1.121158 -0.236574 23 1 0 2.326764 -1.137017 -1.543309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494974 0.000000 3 C 2.304540 1.352837 0.000000 4 C 2.273708 2.304539 1.494974 0.000000 5 H 2.263911 1.089896 2.221435 3.379748 0.000000 6 H 3.379748 2.221434 1.089896 2.263911 2.769661 7 O 1.409863 2.355293 2.355293 1.409863 3.380553 8 O 1.217686 2.504968 3.506371 3.405902 2.920348 9 O 3.405902 3.506370 2.504967 1.217686 4.566475 10 C 3.141009 2.685746 3.318368 4.031116 2.622223 11 C 2.962220 2.947995 3.263146 3.473433 3.345627 12 C 3.473348 3.263117 2.948024 2.962262 3.898771 13 C 4.031056 3.318362 2.685759 3.140996 3.827853 14 H 3.326874 3.073555 4.026261 4.736716 2.750154 15 H 3.040682 3.516135 3.962587 3.854547 3.967554 16 H 3.854425 3.962543 3.516168 3.040727 4.751495 17 H 4.736638 4.026252 3.073562 3.326820 4.627260 18 C 4.002356 2.996938 3.322806 4.413635 2.709638 19 H 5.013814 4.088171 4.443683 5.498757 3.689270 20 H 3.981329 2.764567 3.273932 4.584814 2.130403 21 C 4.413638 3.322840 2.996949 4.002349 3.399816 22 H 5.498743 4.443714 4.088189 5.013805 4.452088 23 H 4.584881 3.274032 2.764608 3.981330 3.291909 6 7 8 9 10 6 H 0.000000 7 O 3.380554 0.000000 8 O 4.566476 2.243310 0.000000 9 O 2.920348 2.243310 4.449740 0.000000 10 C 3.827836 3.941548 3.575300 5.027578 0.000000 11 C 3.898801 3.321488 3.456691 4.288064 1.346195 12 C 3.345688 3.321449 4.287926 3.456796 2.423695 13 C 2.622274 3.941490 5.027488 3.575315 2.807640 14 H 4.627234 4.383424 3.404335 5.817044 1.101766 15 H 4.751541 3.326795 3.203372 4.609146 2.142392 16 H 3.967635 3.326720 4.608954 3.203511 3.393919 17 H 2.750221 4.383326 5.816938 3.404295 3.905337 18 C 3.399749 4.737931 4.668025 5.344578 1.483550 19 H 4.452019 5.780691 5.549963 6.385861 2.107746 20 H 3.291757 4.898961 4.623126 5.611628 2.141993 21 C 2.709642 4.737920 5.344568 4.668021 2.544623 22 H 3.689299 5.780663 6.385826 5.549959 3.276828 23 H 2.130416 4.898985 5.611698 4.623098 3.312415 11 12 13 14 15 11 C 0.000000 12 C 1.446786 0.000000 13 C 2.423694 1.346195 0.000000 14 H 2.136865 3.435099 3.905338 0.000000 15 H 1.101222 2.187041 3.393919 2.499649 0.000000 16 H 2.187040 1.101222 2.142392 4.311280 2.467854 17 H 3.435099 2.136866 1.101766 4.999849 4.311282 18 C 2.488707 2.897615 2.544624 2.195872 3.496141 19 H 3.124333 3.606301 3.276858 2.545570 4.034691 20 H 3.291183 3.757855 3.312389 2.487989 4.221246 21 C 2.897611 2.488705 1.483550 3.526094 3.997487 22 H 3.606263 3.124308 2.107744 4.205970 4.670299 23 H 3.757879 3.291197 2.141994 4.190299 4.840495 16 17 18 19 20 16 H 0.000000 17 H 2.499651 0.000000 18 C 3.997490 3.526093 0.000000 19 H 4.670344 4.206001 1.127207 0.000000 20 H 4.840467 4.190266 1.123874 1.797445 0.000000 21 C 3.496140 2.195873 1.522342 2.164231 2.173596 22 H 4.034669 2.545586 2.164231 2.242137 2.885992 23 H 4.221259 2.487975 2.173595 2.885963 2.273751 21 22 23 21 C 0.000000 22 H 1.127208 0.000000 23 H 1.123873 1.797445 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125222 0.8008741 0.6225425 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3373207195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.778636232319E-01 A.U. after 12 cycles Convg = 0.2321D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.02D-06 Max=9.33D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=9.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002054136 -0.000006698 -0.001158393 2 6 -0.004209665 -0.000052318 -0.003691412 3 6 -0.004209861 0.000052577 -0.003691747 4 6 -0.002054123 0.000006761 -0.001158479 5 1 -0.000316883 -0.000005586 -0.000273252 6 1 -0.000316933 0.000005615 -0.000273331 7 8 -0.000838716 -0.000000014 0.000707447 8 8 -0.000744336 -0.000008906 0.000561681 9 8 -0.000743861 0.000008916 0.000562145 10 6 0.004246765 0.000351764 0.002888460 11 6 0.000786812 0.000073035 0.000041852 12 6 0.000786774 -0.000073101 0.000041821 13 6 0.004246705 -0.000351836 0.002888507 14 1 0.000621673 0.000015434 0.000442834 15 1 -0.000014569 -0.000007676 -0.000057445 16 1 -0.000014574 0.000007670 -0.000057454 17 1 0.000621666 -0.000015442 0.000442843 18 6 0.002019905 0.000012360 0.000950728 19 1 0.000201286 0.000003759 -0.000213892 20 1 -0.000117513 -0.000031228 0.000155223 21 6 0.002019836 -0.000012521 0.000950592 22 1 0.000201289 -0.000003821 -0.000213925 23 1 -0.000117539 0.000031256 0.000155198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246765 RMS 0.001438438 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.88160 # 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 -1.458974 1.136814 -0.295007 2 6 0 -0.393841 0.676158 -1.237813 3 6 0 -0.393863 -0.676191 -1.237798 4 6 0 -1.459022 -1.136793 -0.294996 5 1 0 0.213472 1.384529 -1.801097 6 1 0 0.213434 -1.384593 -1.801061 7 8 0 -2.091501 0.000027 0.248443 8 8 0 -1.871850 2.224903 0.063076 9 8 0 -1.871958 -2.224860 0.063082 10 6 0 1.601348 1.404797 0.458192 11 6 0 0.938914 0.723644 1.411141 12 6 0 0.938861 -0.723520 1.411209 13 6 0 1.601253 -1.404809 0.458327 14 1 0 1.531770 2.502032 0.386463 15 1 0 0.326280 1.233821 2.170813 16 1 0 0.326184 -1.233582 2.170923 17 1 0 1.531596 -2.502045 0.386697 18 6 0 2.532840 0.761059 -0.500138 19 1 0 3.569552 1.121470 -0.244013 20 1 0 2.322490 1.135922 -1.538749 21 6 0 2.532807 -0.761226 -0.500047 22 1 0 3.569493 -1.121651 -0.243837 23 1 0 2.322481 -1.136204 -1.538620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495190 0.000000 3 C 2.304409 1.352348 0.000000 4 C 2.273607 2.304409 1.495190 0.000000 5 H 2.264231 1.089912 2.220974 3.379739 0.000000 6 H 3.379739 2.220974 1.089912 2.264231 2.769122 7 O 1.409863 2.355452 2.355452 1.409863 3.380881 8 O 1.217632 2.505081 3.506146 3.405824 2.920605 9 O 3.405824 3.506146 2.505081 1.217632 4.566385 10 C 3.163019 2.718110 3.344810 4.048806 2.651603 11 C 2.971787 2.965712 3.279132 3.481698 3.358796 12 C 3.481613 3.279102 2.965743 2.971830 3.910111 13 C 4.048746 3.344804 2.718126 3.163006 3.848550 14 H 3.357494 3.111281 4.055537 4.759229 2.787856 15 H 3.045786 3.528214 3.973082 3.858410 3.976369 16 H 3.858287 3.973037 3.528247 3.045831 4.758587 17 H 4.759152 4.055529 3.111289 3.357442 4.650737 18 C 4.014703 3.019409 3.342965 4.424803 2.731424 19 H 5.028807 4.110283 4.464062 5.512613 3.709041 20 H 3.980749 2.771353 3.279161 4.583883 2.139764 21 C 4.424806 3.342998 3.019421 4.014697 3.417062 22 H 5.512600 4.464093 4.110302 5.028798 4.468655 23 H 4.583948 3.279260 2.771395 3.980749 3.297106 6 7 8 9 10 6 H 0.000000 7 O 3.380882 0.000000 8 O 4.566385 2.243363 0.000000 9 O 2.920606 2.243363 4.449762 0.000000 10 C 3.848535 3.956577 3.590514 5.039283 0.000000 11 C 3.910144 3.325493 3.459979 4.290913 1.345697 12 C 3.358860 3.325453 4.290776 3.460083 2.424224 13 C 2.651656 3.956519 5.039194 3.590528 2.809606 14 H 4.650712 4.405357 3.430162 5.833819 1.101776 15 H 4.758635 3.326172 3.202589 4.608389 2.141986 16 H 3.976452 3.326097 4.608198 3.202725 3.394191 17 H 2.787927 4.405259 5.833713 3.430122 3.908119 18 C 3.416996 4.745953 4.675611 5.351184 1.483399 19 H 4.468587 5.792034 5.560640 6.395487 2.108837 20 H 3.296956 4.895674 4.619979 5.608396 2.140119 21 C 2.731431 4.745941 5.351175 4.675606 2.545092 22 H 3.709072 5.792008 6.395454 5.560635 3.278625 23 H 2.139778 4.895697 5.608465 4.619950 3.311189 11 12 13 14 15 11 C 0.000000 12 C 1.447164 0.000000 13 C 2.424223 1.345697 0.000000 14 H 2.136377 3.435961 3.908119 0.000000 15 H 1.101228 2.187108 3.394191 2.499094 0.000000 16 H 2.187107 1.101228 2.141987 4.311907 2.467403 17 H 3.435961 2.136378 1.101776 5.004077 4.311908 18 C 2.488974 2.897929 2.545092 2.195265 3.496626 19 H 3.133378 3.614454 3.278653 2.540867 4.045099 20 H 3.284221 3.751560 3.311164 2.489565 4.213702 21 C 2.897925 2.488972 1.483399 3.526588 3.997808 22 H 3.614417 3.133354 2.108834 4.204839 4.679446 23 H 3.751584 3.284235 2.140120 4.191411 4.833397 16 17 18 19 20 16 H 0.000000 17 H 2.499096 0.000000 18 C 3.997811 3.526588 0.000000 19 H 4.679490 4.204869 1.127062 0.000000 20 H 4.833368 4.191379 1.124046 1.797696 0.000000 21 C 3.496625 2.195265 1.522285 2.164472 2.173086 22 H 4.045077 2.540883 2.164472 2.243121 2.885905 23 H 4.213715 2.489552 2.173086 2.885877 2.272126 21 22 23 21 C 0.000000 22 H 1.127062 0.000000 23 H 1.124046 1.797697 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099077 0.7956660 0.6199539 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8048037711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.787744734378E-01 A.U. after 12 cycles Convg = 0.2724D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.74D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.29D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=9.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001913510 -0.000001775 -0.001059125 2 6 -0.003921045 -0.000039495 -0.003372091 3 6 -0.003921237 0.000039737 -0.003372405 4 6 -0.001913502 0.000001836 -0.001059214 5 1 -0.000315016 -0.000006167 -0.000275033 6 1 -0.000315064 0.000006194 -0.000275107 7 8 -0.000861450 -0.000000010 0.000539229 8 8 -0.000789868 -0.000029839 0.000479210 9 8 -0.000789409 0.000029858 0.000479621 10 6 0.003871731 0.000279580 0.002599852 11 6 0.000904080 0.000057963 0.000122524 12 6 0.000904060 -0.000058028 0.000122512 13 6 0.003871698 -0.000279654 0.002599913 14 1 0.000554417 0.000006233 0.000394443 15 1 0.000008527 -0.000006553 -0.000041154 16 1 0.000008524 0.000006547 -0.000041159 17 1 0.000554414 -0.000006240 0.000394454 18 6 0.001935747 0.000012862 0.000915112 19 1 0.000186095 0.000003900 -0.000180744 20 1 -0.000090470 -0.000027835 0.000147484 21 6 0.001935678 -0.000013017 0.000914990 22 1 0.000186096 -0.000003955 -0.000180777 23 1 -0.000090498 0.000027859 0.000147464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921237 RMS 0.001328492 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.14040 # 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 -1.465443 1.136775 -0.298573 2 6 0 -0.407115 0.675946 -1.249239 3 6 0 -0.407137 -0.675979 -1.249225 4 6 0 -1.465491 -1.136754 -0.298562 5 1 0 0.200684 1.384193 -1.812201 6 1 0 0.200645 -1.384255 -1.812167 7 8 0 -2.093833 0.000027 0.249718 8 8 0 -1.874000 2.224867 0.064255 9 8 0 -1.874107 -2.224824 0.064263 10 6 0 1.614391 1.405640 0.466815 11 6 0 0.942213 0.723799 1.411805 12 6 0 0.942161 -0.723676 1.411872 13 6 0 1.614296 -1.405653 0.466950 14 1 0 1.553591 2.503820 0.401811 15 1 0 0.326931 1.233610 2.169584 16 1 0 0.326835 -1.233372 2.169694 17 1 0 1.553417 -2.503834 0.402046 18 6 0 2.539427 0.761036 -0.496959 19 1 0 3.578173 1.121967 -0.250641 20 1 0 2.318878 1.135150 -1.533904 21 6 0 2.539394 -0.761203 -0.496868 22 1 0 3.578115 -1.122151 -0.250466 23 1 0 2.318868 -1.135432 -1.533776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495389 0.000000 3 C 2.304306 1.351925 0.000000 4 C 2.273529 2.304306 1.495388 0.000000 5 H 2.264567 1.089936 2.220517 3.379706 0.000000 6 H 3.379706 2.220516 1.089935 2.264568 2.768448 7 O 1.409856 2.355579 2.355580 1.409856 3.381158 8 O 1.217582 2.505229 3.505969 3.405732 2.920982 9 O 3.405731 3.505969 2.505229 1.217582 4.566276 10 C 3.184884 2.750233 3.371129 4.066355 2.681966 11 C 2.982071 2.983979 3.295634 3.490566 3.373455 12 C 3.490481 3.295603 2.984011 2.982114 3.922696 13 C 4.066295 3.371122 2.750250 3.184871 3.869892 14 H 3.387317 3.148247 4.084299 4.781125 2.825911 15 H 3.051849 3.540927 3.984174 3.863049 3.986631 16 H 3.862926 3.984129 3.540962 3.051894 4.766869 17 H 4.781048 4.084291 3.148257 3.387265 4.674347 18 C 4.027346 3.042248 3.363503 4.436252 2.754614 19 H 5.043866 4.132633 4.484694 5.526542 3.730236 20 H 3.980845 2.779018 3.285177 4.583564 2.150864 21 C 4.436255 3.363536 3.042260 4.027339 3.435460 22 H 5.526530 4.484725 4.132653 5.043856 4.486403 23 H 4.583630 3.285275 2.779059 3.980845 3.303442 6 7 8 9 10 6 H 0.000000 7 O 3.381159 0.000000 8 O 4.566276 2.243354 0.000000 9 O 2.920983 2.243353 4.449691 0.000000 10 C 3.869878 3.971625 3.605837 5.050934 0.000000 11 C 3.922730 3.330446 3.464124 4.294404 1.345264 12 C 3.373521 3.330406 4.294268 3.464226 2.424668 13 C 2.682022 3.971567 5.050846 3.605850 2.811293 14 H 4.674323 4.426716 3.455451 5.850054 1.101781 15 H 4.766919 3.326818 3.202983 4.608440 2.141628 16 H 3.986717 3.326742 4.608250 3.203118 3.394404 17 H 2.825984 4.426619 5.849949 3.455411 3.910486 18 C 3.435396 4.754341 4.683599 5.358135 1.483262 19 H 4.486336 5.803513 5.571512 6.405274 2.109895 20 H 3.303293 4.893039 4.617556 5.605772 2.138304 21 C 2.754623 4.754330 5.358127 4.683593 2.545491 22 H 3.730270 5.803487 6.405243 5.571505 3.280310 23 H 2.150880 4.893061 5.605841 4.617525 3.309939 11 12 13 14 15 11 C 0.000000 12 C 1.447475 0.000000 13 C 2.424667 1.345264 0.000000 14 H 2.135965 3.436684 3.910486 0.000000 15 H 1.101231 2.187145 3.394404 2.498629 0.000000 16 H 2.187145 1.101231 2.141628 4.312417 2.466982 17 H 3.436684 2.135965 1.101781 5.007654 4.312418 18 C 2.489148 2.898149 2.545492 2.194756 3.496987 19 H 3.141743 3.622004 3.280338 2.536562 4.054693 20 H 3.277440 3.745421 3.309914 2.491167 4.206349 21 C 2.898146 2.489147 1.483262 3.527011 3.998030 22 H 3.621968 3.141720 2.109892 4.203787 4.687905 23 H 3.745446 3.277455 2.138305 4.192410 4.826495 16 17 18 19 20 16 H 0.000000 17 H 2.498631 0.000000 18 C 3.998033 3.527011 0.000000 19 H 4.687947 4.203817 1.126915 0.000000 20 H 4.826465 4.192378 1.124214 1.797988 0.000000 21 C 3.496986 2.194757 1.522240 2.164722 2.172608 22 H 4.054672 2.536577 2.164723 2.244118 2.885879 23 H 4.206362 2.491154 2.172608 2.885851 2.270582 21 22 23 21 C 0.000000 22 H 1.126916 0.000000 23 H 1.124214 1.797989 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073228 0.7903452 0.6173004 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2637709307 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.796167833199E-01 A.U. after 12 cycles Convg = 0.2745D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.96D-03 Max=4.83D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.53D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=7.02D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.68D-07 Max=8.26D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.26D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.53D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001791488 0.000001258 -0.000978594 2 6 -0.003669477 -0.000029496 -0.003101725 3 6 -0.003669660 0.000029721 -0.003102017 4 6 -0.001791487 -0.000001199 -0.000978680 5 1 -0.000311893 -0.000006408 -0.000273446 6 1 -0.000311939 0.000006433 -0.000273513 7 8 -0.000872375 -0.000000007 0.000405807 8 8 -0.000818099 -0.000043574 0.000400046 9 8 -0.000817661 0.000043599 0.000400406 10 6 0.003543437 0.000221928 0.002352816 11 6 0.001007342 0.000045856 0.000207146 12 6 0.001007337 -0.000045919 0.000207149 13 6 0.003543428 -0.000222003 0.002352890 14 1 0.000495574 0.000000051 0.000352012 15 1 0.000028679 -0.000005637 -0.000025525 16 1 0.000028679 0.000005631 -0.000025526 17 1 0.000495575 -0.000000057 0.000352025 18 6 0.001847918 0.000012837 0.000877993 19 1 0.000172587 0.000003937 -0.000153188 20 1 -0.000068443 -0.000024862 0.000139638 21 6 0.001847850 -0.000012987 0.000877884 22 1 0.000172586 -0.000003987 -0.000153221 23 1 -0.000068471 0.000024884 0.000139622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669660 RMS 0.001234256 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.39920 # 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 -1.471972 1.136745 -0.302128 2 6 0 -0.420498 0.675763 -1.260581 3 6 0 -0.420520 -0.675794 -1.260568 4 6 0 -1.472020 -1.136723 -0.302118 5 1 0 0.187094 1.383819 -1.824061 6 1 0 0.187053 -1.383880 -1.824030 7 8 0 -2.096353 0.000027 0.250753 8 8 0 -1.876369 2.224795 0.065303 9 8 0 -1.876475 -2.224752 0.065312 10 6 0 1.627246 1.406357 0.475232 11 6 0 0.946129 0.723926 1.412829 12 6 0 0.946077 -0.723803 1.412897 13 6 0 1.627151 -1.406370 0.475367 14 1 0 1.574601 2.505315 0.416567 15 1 0 0.328506 1.233414 2.168920 16 1 0 0.328410 -1.233175 2.169030 17 1 0 1.574427 -2.505330 0.416802 18 6 0 2.546180 0.761017 -0.493686 19 1 0 3.586754 1.122464 -0.256675 20 1 0 2.315887 1.134419 -1.528943 21 6 0 2.546146 -0.761185 -0.493595 22 1 0 3.586696 -1.122650 -0.256501 23 1 0 2.315876 -1.134700 -1.528816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495572 0.000000 3 C 2.304226 1.351557 0.000000 4 C 2.273469 2.304226 1.495572 0.000000 5 H 2.264912 1.089964 2.220073 3.379660 0.000000 6 H 3.379660 2.220072 1.089963 2.264912 2.767699 7 O 1.409843 2.355682 2.355682 1.409843 3.381399 8 O 1.217536 2.505401 3.505831 3.405628 2.921441 9 O 3.405628 3.505830 2.505401 1.217536 4.566161 10 C 3.206577 2.782098 3.397308 4.083747 2.713170 11 C 2.993111 3.002850 3.312703 3.500072 3.389550 12 C 3.499987 3.312671 3.002883 2.993154 3.936498 13 C 4.083688 3.397302 2.782116 3.206565 3.891823 14 H 3.416302 3.184416 4.112511 4.802380 2.864147 15 H 3.058945 3.554358 3.995936 3.868523 3.998314 16 H 3.868401 3.995890 3.554393 3.058990 4.776337 17 H 4.802303 4.112504 3.184428 3.416251 4.698045 18 C 4.040225 3.065383 3.384353 4.447927 2.779040 19 H 5.058951 4.155170 4.505528 5.540505 3.752691 20 H 3.981578 2.787505 3.291933 4.583823 2.163574 21 C 4.447930 3.384385 3.065396 4.040218 3.454896 22 H 5.540494 4.505559 4.155191 5.058941 4.505210 23 H 4.583887 3.292030 2.787546 3.981576 3.310863 6 7 8 9 10 6 H 0.000000 7 O 3.381400 0.000000 8 O 4.566161 2.243296 0.000000 9 O 2.921442 2.243296 4.449547 0.000000 10 C 3.891810 3.986646 3.621216 5.062515 0.000000 11 C 3.936534 3.336338 3.469140 4.298558 1.344888 12 C 3.389618 3.336298 4.298423 3.469240 2.425035 13 C 2.713230 3.986589 5.062427 3.621228 2.812728 14 H 4.698022 4.447456 3.480126 5.865735 1.101781 15 H 4.776389 3.328746 3.204608 4.609340 2.141312 16 H 3.998402 3.328671 4.609151 3.204742 3.394564 17 H 2.864225 4.447360 5.865631 3.480085 3.912480 18 C 3.454835 4.763025 4.691914 5.365368 1.483140 19 H 4.505145 5.815071 5.582519 6.415170 2.110913 20 H 3.310716 4.891015 4.615794 5.603711 2.136561 21 C 2.779052 4.763014 5.365360 4.691906 2.545829 22 H 3.752727 5.815046 6.415140 5.582511 3.281883 23 H 2.163592 4.891036 5.603779 4.615762 3.308684 11 12 13 14 15 11 C 0.000000 12 C 1.447729 0.000000 13 C 2.425034 1.344887 0.000000 14 H 2.135618 3.437284 3.912480 0.000000 15 H 1.101231 2.187159 3.394564 2.498245 0.000000 16 H 2.187159 1.101231 2.141313 4.312822 2.466589 17 H 3.437284 2.135618 1.101781 5.010645 4.312823 18 C 2.489244 2.898289 2.545829 2.194334 3.497243 19 H 3.149441 3.628960 3.281910 2.532645 4.063497 20 H 3.270896 3.739490 3.308659 2.492764 4.199247 21 C 2.898286 2.489243 1.483140 3.527367 3.998167 22 H 3.628925 3.149419 2.110910 4.202818 4.695690 23 H 3.739515 3.270911 2.136562 4.193293 4.819840 16 17 18 19 20 16 H 0.000000 17 H 2.498247 0.000000 18 C 3.998170 3.527367 0.000000 19 H 4.695731 4.202847 1.126771 0.000000 20 H 4.819810 4.193263 1.124376 1.798308 0.000000 21 C 3.497242 2.194334 1.522202 2.164978 2.172160 22 H 4.063477 2.532660 2.164979 2.245114 2.885901 23 H 4.199260 2.492750 2.172159 2.885873 2.269118 21 22 23 21 C 0.000000 22 H 1.126771 0.000000 23 H 1.124375 1.798308 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047491 0.7849306 0.6145924 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7149612285 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.804001959624E-01 A.U. after 12 cycles Convg = 0.2762D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.40D-04 Max=8.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.38D-06 Max=6.87D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.24D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.81D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001684660 0.000003019 -0.000913021 2 6 -0.003448824 -0.000021647 -0.002871348 3 6 -0.003448996 0.000021856 -0.002871614 4 6 -0.001684664 -0.000002961 -0.000913105 5 1 -0.000307705 -0.000006498 -0.000269246 6 1 -0.000307749 0.000006522 -0.000269306 7 8 -0.000872102 -0.000000004 0.000300923 8 8 -0.000832571 -0.000051674 0.000324569 9 8 -0.000832158 0.000051700 0.000324881 10 6 0.003254538 0.000175659 0.002140115 11 6 0.001096862 0.000035931 0.000292884 12 6 0.001096871 -0.000035990 0.000292901 13 6 0.003254548 -0.000175732 0.002140200 14 1 0.000444097 -0.000003908 0.000314804 15 1 0.000046295 -0.000004847 -0.000010610 16 1 0.000046298 0.000004842 -0.000010609 17 1 0.000444101 0.000003904 0.000314818 18 6 0.001758070 0.000012432 0.000839865 19 1 0.000160427 0.000003884 -0.000130242 20 1 -0.000050540 -0.000022215 0.000131831 21 6 0.001758005 -0.000012576 0.000839767 22 1 0.000160425 -0.000003929 -0.000130275 23 1 -0.000050568 0.000022235 0.000131818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448996 RMS 0.001152913 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65801 # 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 -1.478556 1.136721 -0.305689 2 6 0 -0.433974 0.675603 -1.271847 3 6 0 -0.433998 -0.675634 -1.271835 4 6 0 -1.478604 -1.136699 -0.305679 5 1 0 0.172786 1.383430 -1.836567 6 1 0 0.172743 -1.383491 -1.836540 7 8 0 -2.099031 0.000027 0.251578 8 8 0 -1.878928 2.224697 0.066201 9 8 0 -1.879033 -2.224654 0.066211 10 6 0 1.639891 1.406962 0.483446 11 6 0 0.950660 0.724030 1.414255 12 6 0 0.950607 -0.723907 1.414322 13 6 0 1.639796 -1.406975 0.483582 14 1 0 1.594774 2.506551 0.430712 15 1 0 0.331010 1.233230 2.168876 16 1 0 0.330914 -1.232992 2.168986 17 1 0 1.594600 -2.506565 0.430948 18 6 0 2.553046 0.761002 -0.490342 19 1 0 3.595263 1.122955 -0.262155 20 1 0 2.313467 1.133729 -1.523902 21 6 0 2.553012 -0.761170 -0.490251 22 1 0 3.595204 -1.123142 -0.261983 23 1 0 2.313455 -1.134009 -1.523776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495742 0.000000 3 C 2.304164 1.351236 0.000000 4 C 2.273420 2.304164 1.495741 0.000000 5 H 2.265256 1.089994 2.219651 3.379609 0.000000 6 H 3.379609 2.219651 1.089994 2.265257 2.766921 7 O 1.409826 2.355767 2.355767 1.409826 3.381613 8 O 1.217494 2.505586 3.505722 3.405516 2.921950 9 O 3.405515 3.505722 2.505585 1.217494 4.566048 10 C 3.228076 2.813691 3.423336 4.100968 2.745071 11 C 3.004930 3.022366 3.330377 3.510243 3.407013 12 C 3.510158 3.330345 3.022400 3.004973 3.951475 13 C 4.100909 3.423330 2.813711 3.228064 3.914278 14 H 3.444427 3.219766 4.140154 4.822985 2.902413 15 H 3.067135 3.568575 4.008428 3.874879 4.011381 16 H 3.874757 4.008382 3.568612 3.067180 4.786975 17 H 4.822909 4.140147 3.219781 3.444377 4.721784 18 C 4.053280 3.088743 3.405449 4.459772 2.804528 19 H 5.074024 4.177841 4.526512 5.554462 3.776237 20 H 3.982900 2.796757 3.299378 4.584617 2.177757 21 C 4.459775 3.405480 3.088757 4.053272 3.475248 22 H 5.554452 4.526543 4.177863 5.074015 4.524949 23 H 4.584681 3.299474 2.796798 3.982898 3.319307 6 7 8 9 10 6 H 0.000000 7 O 3.381613 0.000000 8 O 4.566048 2.243205 0.000000 9 O 2.921951 2.243204 4.449351 0.000000 10 C 3.914267 4.001595 3.636602 5.074007 0.000000 11 C 3.951514 3.343143 3.475028 4.303385 1.344560 12 C 3.407084 3.343104 4.303251 3.475127 2.425334 13 C 2.745134 4.001538 5.073921 3.636613 2.813936 14 H 4.721761 4.467543 3.504128 5.880858 1.101777 15 H 4.787028 3.331955 3.207503 4.611123 2.141034 16 H 4.011472 3.331880 4.610935 3.207635 3.394675 17 H 2.902494 4.467447 5.880755 3.504087 3.914141 18 C 3.475189 4.771933 4.700483 5.372822 1.483030 19 H 4.524886 5.826651 5.593606 6.425124 2.111885 20 H 3.319162 4.889555 4.614632 5.602165 2.134903 21 C 2.804542 4.771921 5.372815 4.700474 2.546109 22 H 3.776275 5.826626 6.425096 5.593596 3.283343 23 H 2.177777 4.889575 5.602233 4.614598 3.307440 11 12 13 14 15 11 C 0.000000 12 C 1.447937 0.000000 13 C 2.425333 1.344559 0.000000 14 H 2.135327 3.437775 3.914142 0.000000 15 H 1.101229 2.187153 3.394675 2.497931 0.000000 16 H 2.187153 1.101228 2.141035 4.313133 2.466222 17 H 3.437775 2.135327 1.101777 5.013116 4.313134 18 C 2.489276 2.898363 2.546110 2.193984 3.497411 19 H 3.156488 3.635337 3.283370 2.529102 4.071538 20 H 3.264638 3.733813 3.307416 2.494329 4.192452 21 C 2.898361 2.489275 1.483030 3.527661 3.998235 22 H 3.635304 3.156467 2.111883 4.201931 4.702822 23 H 3.733838 3.264653 2.134904 4.194067 4.813480 16 17 18 19 20 16 H 0.000000 17 H 2.497933 0.000000 18 C 3.998238 3.527661 0.000000 19 H 4.702861 4.201959 1.126630 0.000000 20 H 4.813451 4.194037 1.124531 1.798644 0.000000 21 C 3.497410 2.193984 1.522172 2.165234 2.171740 22 H 4.071519 2.529117 2.165235 2.246097 2.885958 23 H 4.192464 2.494316 2.171740 2.885932 2.267737 21 22 23 21 C 0.000000 22 H 1.126630 0.000000 23 H 1.124531 1.798644 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021709 0.7794410 0.6118403 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1592511429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.811326118145E-01 A.U. after 12 cycles Convg = 0.2674D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.79D-03 Max=4.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.28D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.32D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.30D-07 Max=7.67D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.23D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001590036 0.000003921 -0.000859092 2 6 -0.003253583 -0.000015466 -0.002673195 3 6 -0.003253742 0.000015659 -0.002673436 4 6 -0.001590043 -0.000003866 -0.000859171 5 1 -0.000302556 -0.000006533 -0.000263048 6 1 -0.000302597 0.000006555 -0.000263101 7 8 -0.000861954 -0.000000003 0.000218944 8 8 -0.000836569 -0.000055571 0.000253164 9 8 -0.000836185 0.000055598 0.000253432 10 6 0.002998678 0.000138503 0.001955594 11 6 0.001173358 0.000027691 0.000377205 12 6 0.001173380 -0.000027745 0.000377233 13 6 0.002998705 -0.000138574 0.001955686 14 1 0.000398943 -0.000006247 0.000282076 15 1 0.000061701 -0.000004150 0.000003490 16 1 0.000061705 0.000004146 0.000003494 17 1 0.000398949 0.000006243 0.000282091 18 6 0.001667593 0.000011782 0.000801267 19 1 0.000149368 0.000003749 -0.000111048 20 1 -0.000035992 -0.000019829 0.000124163 21 6 0.001667531 -0.000011920 0.000801181 22 1 0.000149365 -0.000003790 -0.000111079 23 1 -0.000036019 0.000019846 0.000124153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253742 RMS 0.001082074 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91681 # 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 -1.485186 1.136701 -0.309266 2 6 0 -0.447531 0.675463 -1.283044 3 6 0 -0.447555 -0.675493 -1.283034 4 6 0 -1.485234 -1.136678 -0.309256 5 1 0 0.157847 1.383044 -1.849613 6 1 0 0.157802 -1.383104 -1.849588 7 8 0 -2.101834 0.000027 0.252222 8 8 0 -1.881651 2.224582 0.066933 9 8 0 -1.881754 -2.224539 0.066943 10 6 0 1.652307 1.407465 0.491464 11 6 0 0.955795 0.724114 1.416112 12 6 0 0.955742 -0.723992 1.416180 13 6 0 1.652212 -1.407479 0.491600 14 1 0 1.614097 2.507559 0.444236 15 1 0 0.334442 1.233060 2.169496 16 1 0 0.334346 -1.232822 2.169606 17 1 0 1.613924 -2.507574 0.444473 18 6 0 2.559975 0.760989 -0.486950 19 1 0 3.603671 1.123432 -0.267124 20 1 0 2.311570 1.133081 -1.518816 21 6 0 2.559941 -0.761158 -0.486860 22 1 0 3.603612 -1.123622 -0.266953 23 1 0 2.311556 -1.133360 -1.518690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495898 0.000000 3 C 2.304116 1.350957 0.000000 4 C 2.273379 2.304115 1.495898 0.000000 5 H 2.265593 1.090025 2.219257 3.379559 0.000000 6 H 3.379559 2.219256 1.090025 2.265594 2.766148 7 O 1.409805 2.355838 2.355838 1.409806 3.381805 8 O 1.217455 2.505775 3.505635 3.405398 2.922480 9 O 3.405398 3.505635 2.505775 1.217455 4.565941 10 C 3.249361 2.845000 3.449200 4.118007 2.777525 11 C 3.017540 3.042554 3.348683 3.521089 3.425765 12 C 3.521004 3.348651 3.042589 3.017583 3.967573 13 C 4.117949 3.449193 2.845022 3.249350 3.937184 14 H 3.471682 3.254287 4.167216 4.842940 2.940568 15 H 3.076458 3.583634 4.021698 3.882151 4.025782 16 H 3.882029 4.021652 3.583672 3.076504 4.798753 17 H 4.842865 4.167210 3.254304 3.471634 4.745513 18 C 4.066456 3.112262 3.426729 4.471737 2.830904 19 H 5.089049 4.200596 4.547597 5.568377 3.800706 20 H 3.984768 2.806713 3.307462 4.585909 2.193269 21 C 4.471740 3.426759 3.112277 4.066448 3.496391 22 H 5.568368 4.547627 4.200619 5.089039 4.545490 23 H 4.585971 3.307557 2.806754 3.984765 3.328702 6 7 8 9 10 6 H 0.000000 7 O 3.381805 0.000000 8 O 4.565941 2.243091 0.000000 9 O 2.922481 2.243091 4.449122 0.000000 10 C 3.937174 4.016427 3.651953 5.085397 0.000000 11 C 3.967613 3.350826 3.481779 4.308886 1.344274 12 C 3.425839 3.350786 4.308753 3.481877 2.425574 13 C 2.777592 4.016370 5.085312 3.651964 2.814944 14 H 4.745490 4.486951 3.527420 5.895429 1.101770 15 H 4.798807 3.336428 3.211690 4.613811 2.140789 16 H 4.025876 3.336353 4.613624 3.211821 3.394746 17 H 2.940653 4.486856 5.895327 3.527378 3.915509 18 C 3.496334 4.780994 4.709239 5.380440 1.482932 19 H 4.545429 5.838196 5.604719 6.435091 2.112806 20 H 3.328560 4.888611 4.614008 5.601090 2.133340 21 C 2.830921 4.780982 5.380434 4.709229 2.546339 22 H 3.800746 5.838171 6.435065 5.604708 3.284690 23 H 2.193290 4.888630 5.601157 4.613974 3.306225 11 12 13 14 15 11 C 0.000000 12 C 1.448106 0.000000 13 C 2.425574 1.344274 0.000000 14 H 2.135084 3.438172 3.915510 0.000000 15 H 1.101223 2.187133 3.394746 2.497677 0.000000 16 H 2.187133 1.101223 2.140789 4.313365 2.465882 17 H 3.438172 2.135084 1.101770 5.015133 4.313366 18 C 2.489258 2.898385 2.546340 2.193695 3.497508 19 H 3.162908 3.641155 3.284716 2.525914 4.078847 20 H 3.258709 3.728429 3.306201 2.495842 4.186009 21 C 2.898383 2.489256 1.482932 3.527899 3.998247 22 H 3.641123 3.162888 2.112804 4.201123 4.709322 23 H 3.728453 3.258723 2.133341 4.194737 4.807457 16 17 18 19 20 16 H 0.000000 17 H 2.497678 0.000000 18 C 3.998250 3.527898 0.000000 19 H 4.709359 4.201150 1.126494 0.000000 20 H 4.807428 4.194708 1.124679 1.798986 0.000000 21 C 3.497507 2.193696 1.522147 2.165487 2.171350 22 H 4.078829 2.525928 2.165487 2.247053 2.886042 23 H 4.186022 2.495829 2.171349 2.886016 2.266441 21 22 23 21 C 0.000000 22 H 1.126494 0.000000 23 H 1.124679 1.798986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995759 0.7738948 0.6090538 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5976120330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.818204533079E-01 A.U. after 12 cycles Convg = 0.2782D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.85D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=6.55D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.14D-07 Max=7.47D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.49D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001505193 0.000004247 -0.000814072 2 6 -0.003078981 -0.000010599 -0.002500701 3 6 -0.003079126 0.000010777 -0.002500915 4 6 -0.001505202 -0.000004194 -0.000814144 5 1 -0.000296523 -0.000006551 -0.000255356 6 1 -0.000296561 0.000006572 -0.000255402 7 8 -0.000843615 -0.000000003 0.000155040 8 8 -0.000832922 -0.000056476 0.000186167 9 8 -0.000832570 0.000056502 0.000186394 10 6 0.002770555 0.000108733 0.001794179 11 6 0.001237739 0.000020823 0.000457995 12 6 0.001237770 -0.000020871 0.000458033 13 6 0.002770593 -0.000108800 0.001794276 14 1 0.000359174 -0.000007418 0.000253163 15 1 0.000075147 -0.000003536 0.000016664 16 1 0.000075154 0.000003532 0.000016670 17 1 0.000359182 0.000007415 0.000253179 18 6 0.001577663 0.000010992 0.000762672 19 1 0.000139233 0.000003542 -0.000094897 20 1 -0.000024162 -0.000017657 0.000116698 21 6 0.001577604 -0.000011123 0.000762596 22 1 0.000139230 -0.000003579 -0.000094926 23 1 -0.000024188 0.000017672 0.000116690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079126 RMS 0.001019770 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17562 # 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 -1.491855 1.136683 -0.312870 2 6 0 -0.461154 0.675341 -1.294177 3 6 0 -0.461179 -0.675371 -1.294167 4 6 0 -1.491903 -1.136661 -0.312860 5 1 0 0.142365 1.382673 -1.863093 6 1 0 0.142318 -1.382731 -1.863070 7 8 0 -2.104731 0.000027 0.252712 8 8 0 -1.884514 2.224458 0.067488 9 8 0 -1.884616 -2.224415 0.067499 10 6 0 1.664480 1.407880 0.499291 11 6 0 0.961518 0.724182 1.418424 12 6 0 0.961466 -0.724059 1.418492 13 6 0 1.664385 -1.407894 0.499427 14 1 0 1.632573 2.508371 0.457137 15 1 0 0.338789 1.232903 2.170811 16 1 0 0.338694 -1.232665 2.170921 17 1 0 1.632399 -2.508386 0.457375 18 6 0 2.566925 0.760978 -0.483531 19 1 0 3.611954 1.123890 -0.271620 20 1 0 2.310147 1.132476 -1.513712 21 6 0 2.566891 -0.761147 -0.483441 22 1 0 3.611896 -1.124082 -0.271450 23 1 0 2.310131 -1.132755 -1.513588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496043 0.000000 3 C 2.304078 1.350712 0.000000 4 C 2.273344 2.304078 1.496043 0.000000 5 H 2.265917 1.090055 2.218893 3.379511 0.000000 6 H 3.379511 2.218892 1.090054 2.265917 2.765404 7 O 1.409783 2.355899 2.355899 1.409783 3.381979 8 O 1.217418 2.505962 3.505566 3.405279 2.923009 9 O 3.405279 3.505566 2.505962 1.217418 4.565843 10 C 3.270414 2.876015 3.474888 4.134856 2.810396 11 C 3.030937 3.063427 3.367634 3.532613 3.445718 12 C 3.532529 3.367602 3.063463 3.030980 3.984726 13 C 4.134798 3.474882 2.876038 3.270403 3.960468 14 H 3.498069 3.287977 4.193694 4.862253 2.978487 15 H 3.086938 3.599573 4.035781 3.890359 4.041459 16 H 3.890237 4.035734 3.599613 3.086985 4.811633 17 H 4.862178 4.193688 3.287996 3.498022 4.769184 18 C 4.079703 3.135880 3.448136 4.483776 2.858004 19 H 5.103992 4.223391 4.568736 5.582217 3.825938 20 H 3.987137 2.817317 3.316136 4.587659 2.209964 21 C 4.483779 3.448166 3.135895 4.079696 3.518200 22 H 5.582208 4.568767 4.223414 5.103982 4.566704 23 H 4.587720 3.316229 2.817358 3.987133 3.338973 6 7 8 9 10 6 H 0.000000 7 O 3.381979 0.000000 8 O 4.565842 2.242966 0.000000 9 O 2.923010 2.242966 4.448873 0.000000 10 C 3.960459 4.031105 3.667235 5.096675 0.000000 11 C 3.984768 3.359341 3.489378 4.315056 1.344025 12 C 3.445795 3.359302 4.314924 3.489475 2.425763 13 C 2.810466 4.031048 5.096591 3.667245 2.815774 14 H 4.769161 4.505665 3.549976 5.909459 1.101760 15 H 4.811688 3.342137 3.217177 4.617413 2.140573 16 H 4.041556 3.342063 4.617228 3.217307 3.394781 17 H 2.978575 4.505571 5.909358 3.549935 3.916622 18 C 3.518144 4.790143 4.718126 5.388175 1.482845 19 H 4.566644 5.849656 5.615817 6.445031 2.113671 20 H 3.338833 4.888133 4.613870 5.600445 2.131880 21 C 2.858024 4.790132 5.388169 4.718114 2.546524 22 H 3.825980 5.849632 6.445007 5.615805 3.285925 23 H 2.209987 4.888151 5.600512 4.613833 3.305052 11 12 13 14 15 11 C 0.000000 12 C 1.448241 0.000000 13 C 2.425762 1.344025 0.000000 14 H 2.134881 3.438487 3.916622 0.000000 15 H 1.101215 2.187101 3.394781 2.497473 0.000000 16 H 2.187101 1.101215 2.140573 4.313528 2.465568 17 H 3.438487 2.134881 1.101760 5.016757 4.313529 18 C 2.489200 2.898366 2.546525 2.193457 3.497547 19 H 3.168725 3.646433 3.285950 2.523058 4.085457 20 H 3.253141 3.723370 3.305029 2.497287 4.179958 21 C 2.898364 2.489199 1.482845 3.528085 3.998215 22 H 3.646403 3.168706 2.113669 4.200390 4.715214 23 H 3.723394 3.253155 2.131881 4.195312 4.801804 16 17 18 19 20 16 H 0.000000 17 H 2.497474 0.000000 18 C 3.998217 3.528085 0.000000 19 H 4.715250 4.200417 1.126364 0.000000 20 H 4.801775 4.195284 1.124820 1.799325 0.000000 21 C 3.497546 2.193457 1.522125 2.165731 2.170987 22 H 4.085440 2.523072 2.165731 2.247972 2.886143 23 H 4.179970 2.497274 2.170987 2.886118 2.265232 21 22 23 21 C 0.000000 22 H 1.126365 0.000000 23 H 1.124820 1.799325 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969549 0.7683091 0.6062415 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0310434437 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.824689580606E-01 A.U. after 12 cycles Convg = 0.2432D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.27D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428233 0.000004190 -0.000775785 2 6 -0.002921008 -0.000006779 -0.002348451 3 6 -0.002921137 0.000006942 -0.002348639 4 6 -0.001428242 -0.000004142 -0.000775850 5 1 -0.000289684 -0.000006559 -0.000246584 6 1 -0.000289718 0.000006579 -0.000246623 7 8 -0.000818897 -0.000000001 0.000105196 8 8 -0.000823951 -0.000055350 0.000123825 9 8 -0.000823630 0.000055374 0.000124015 10 6 0.002565869 0.000084968 0.001651815 11 6 0.001290940 0.000015115 0.000533579 12 6 0.001290978 -0.000015159 0.000533625 13 6 0.002565916 -0.000085030 0.001651913 14 1 0.000323996 -0.000007769 0.000227505 15 1 0.000086835 -0.000002999 0.000028819 16 1 0.000086843 0.000002996 0.000028826 17 1 0.000324005 0.000007766 0.000227522 18 6 0.001489252 0.000010139 0.000724442 19 1 0.000129893 0.000003276 -0.000081231 20 1 -0.000014545 -0.000015670 0.000109485 21 6 0.001489197 -0.000010262 0.000724375 22 1 0.000129889 -0.000003310 -0.000081258 23 1 -0.000014569 0.000015684 0.000109479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921137 RMS 0.000964407 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 5.43442 # 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 -1.498555 1.136667 -0.316506 2 6 0 -0.474828 0.675234 -1.305245 3 6 0 -0.474853 -0.675263 -1.305235 4 6 0 -1.498603 -1.136644 -0.316497 5 1 0 0.126424 1.382324 -1.876909 6 1 0 0.126375 -1.382381 -1.876889 7 8 0 -2.107695 0.000027 0.253071 8 8 0 -1.887500 2.224330 0.067856 9 8 0 -1.887601 -2.224287 0.067868 10 6 0 1.676401 1.408218 0.506931 11 6 0 0.967811 0.724235 1.421201 12 6 0 0.967759 -0.724113 1.421269 13 6 0 1.676307 -1.408232 0.507068 14 1 0 1.650207 2.509016 0.469418 15 1 0 0.344034 1.232759 2.172839 16 1 0 0.343939 -1.232521 2.172950 17 1 0 1.650034 -2.509031 0.469658 18 6 0 2.573858 0.760968 -0.480103 19 1 0 3.620092 1.124325 -0.275680 20 1 0 2.309154 1.131917 -1.508619 21 6 0 2.573823 -0.761138 -0.480013 22 1 0 3.620034 -1.124519 -0.275512 23 1 0 2.309137 -1.132195 -1.508494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496175 0.000000 3 C 2.304049 1.350497 0.000000 4 C 2.273312 2.304049 1.496175 0.000000 5 H 2.266222 1.090083 2.218560 3.379467 0.000000 6 H 3.379467 2.218559 1.090083 2.266222 2.764705 7 O 1.409760 2.355952 2.355952 1.409760 3.382137 8 O 1.217383 2.506141 3.505508 3.405160 2.923521 9 O 3.405160 3.505508 2.506141 1.217383 4.565753 10 C 3.291221 2.906722 3.500390 4.151507 2.843553 11 C 3.045109 3.084982 3.387230 3.544808 3.466777 12 C 3.544724 3.387197 3.085019 3.045153 4.002862 13 C 4.151450 3.500384 2.906747 3.291211 3.984054 14 H 3.523595 3.320837 4.219586 4.880933 3.016058 15 H 3.098581 3.616411 4.050694 3.899509 4.058347 16 H 3.899388 4.050647 3.616453 3.098629 4.825566 17 H 4.880860 4.219581 3.320858 3.523550 4.792746 18 C 4.092977 3.159541 3.469617 4.495847 2.885669 19 H 5.118825 4.246181 4.589888 5.595953 3.851781 20 H 3.989963 2.828511 3.325351 4.589830 2.227701 21 C 4.495850 3.469647 3.159556 4.092970 3.540552 22 H 5.595945 4.589919 4.246206 5.118815 4.588469 23 H 4.589890 3.325443 2.828552 3.989958 3.350041 6 7 8 9 10 6 H 0.000000 7 O 3.382137 0.000000 8 O 4.565752 2.242837 0.000000 9 O 2.923522 2.242836 4.448617 0.000000 10 C 3.984046 4.045594 3.682420 5.107835 0.000000 11 C 4.002905 3.368641 3.497803 4.321883 1.343809 12 C 3.466856 3.368602 4.321752 3.497899 2.425907 13 C 2.843626 4.045538 5.107752 3.682428 2.816450 14 H 4.792723 4.523678 3.571788 5.922963 1.101748 15 H 4.825622 3.349046 3.223958 4.621933 2.140383 16 H 4.058446 3.348973 4.621748 3.224087 3.394787 17 H 3.016150 4.523584 5.922863 3.571747 3.917515 18 C 3.540499 4.799324 4.727092 5.395983 1.482766 19 H 4.588410 5.860987 5.626864 6.454913 2.114476 20 H 3.349902 4.888076 4.614168 5.600193 2.130530 21 C 2.885691 4.799312 5.395978 4.727080 2.546670 22 H 3.851825 5.860963 6.454891 5.626850 3.287048 23 H 2.227725 4.888092 5.600259 4.614129 3.303936 11 12 13 14 15 11 C 0.000000 12 C 1.448348 0.000000 13 C 2.425906 1.343809 0.000000 14 H 2.134712 3.438732 3.917516 0.000000 15 H 1.101205 2.187061 3.394786 2.497311 0.000000 16 H 2.187061 1.101205 2.140383 4.313635 2.465279 17 H 3.438732 2.134713 1.101748 5.018047 4.313636 18 C 2.489114 2.898316 2.546671 2.193260 3.497542 19 H 3.173968 3.651196 3.287072 2.520513 4.091401 20 H 3.247961 3.718659 3.303913 2.498648 4.174326 21 C 2.898314 2.489114 1.482766 3.528228 3.998150 22 H 3.651166 3.173949 2.114474 4.199728 4.720525 23 H 3.718683 3.247975 2.130531 4.195801 4.796546 16 17 18 19 20 16 H 0.000000 17 H 2.497312 0.000000 18 C 3.998152 3.528227 0.000000 19 H 4.720560 4.199754 1.126243 0.000000 20 H 4.796517 4.195774 1.124952 1.799654 0.000000 21 C 3.497541 2.193261 1.522106 2.165964 2.170653 22 H 4.091384 2.520526 2.165964 2.248844 2.886254 23 H 4.174338 2.498635 2.170653 2.886229 2.264112 21 22 23 21 C 0.000000 22 H 1.126243 0.000000 23 H 1.124952 1.799654 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1943023 0.7626995 0.6034111 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4605910778 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.830823538266E-01 A.U. after 12 cycles Convg = 0.2585D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=4.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=6.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-07 Max=7.86D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=9.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.46D-08 Max=1.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001357715 0.000003903 -0.000742513 2 6 -0.002776407 -0.000003810 -0.002212120 3 6 -0.002776521 0.000003960 -0.002212282 4 6 -0.001357721 -0.000003858 -0.000742571 5 1 -0.000282135 -0.000006552 -0.000237072 6 1 -0.000282164 0.000006571 -0.000237105 7 8 -0.000789576 -0.000000003 0.000066151 8 8 -0.000811471 -0.000052920 0.000066279 9 8 -0.000811185 0.000052941 0.000066438 10 6 0.002381239 0.000066077 0.001525353 11 6 0.001333850 0.000010417 0.000602710 12 6 0.001333893 -0.000010454 0.000602759 13 6 0.002381292 -0.000066135 0.001525452 14 1 0.000292770 -0.000007557 0.000204656 15 1 0.000096931 -0.000002539 0.000039855 16 1 0.000096939 0.000002537 0.000039863 17 1 0.000292780 0.000007555 0.000204672 18 6 0.001403133 0.000009275 0.000686850 19 1 0.000121255 0.000002966 -0.000069622 20 1 -0.000006748 -0.000013850 0.000102555 21 6 0.001403083 -0.000009390 0.000686791 22 1 0.000121251 -0.000002996 -0.000069648 23 1 -0.000006771 0.000013862 0.000102551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776521 RMS 0.000914716 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.69322 # 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 -1.505279 1.136653 -0.320180 2 6 0 -0.488539 0.675140 -1.316247 3 6 0 -0.488565 -0.675168 -1.316239 4 6 0 -1.505327 -1.136629 -0.320171 5 1 0 0.110103 1.382002 -1.890975 6 1 0 0.110052 -1.382059 -1.890956 7 8 0 -2.110702 0.000027 0.253318 8 8 0 -1.890594 2.224203 0.068034 9 8 0 -1.890694 -2.224160 0.068046 10 6 0 1.688066 1.408490 0.514390 11 6 0 0.974649 0.724277 1.424447 12 6 0 0.974597 -0.724155 1.424515 13 6 0 1.687972 -1.408505 0.514528 14 1 0 1.667021 2.509520 0.481089 15 1 0 0.350149 1.232626 2.175585 16 1 0 0.350055 -1.232389 2.175696 17 1 0 1.666849 -2.509536 0.481330 18 6 0 2.580743 0.760959 -0.476680 19 1 0 3.628070 1.124733 -0.279343 20 1 0 2.308549 1.131403 -1.503556 21 6 0 2.580708 -0.761129 -0.476590 22 1 0 3.628012 -1.124928 -0.279176 23 1 0 2.308530 -1.131680 -1.503432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496297 0.000000 3 C 2.304026 1.350308 0.000000 4 C 2.273282 2.304025 1.496297 0.000000 5 H 2.266506 1.090109 2.218259 3.379429 0.000000 6 H 3.379429 2.218258 1.090109 2.266507 2.764061 7 O 1.409735 2.355998 2.355998 1.409736 3.382280 8 O 1.217351 2.506310 3.505460 3.405044 2.924005 9 O 3.405044 3.505460 2.506310 1.217351 4.565671 10 C 3.311775 2.937115 3.525699 4.167959 2.876881 11 C 3.060036 3.107207 3.407462 3.557660 3.488848 12 C 3.557577 3.407429 3.107245 3.060080 4.021905 13 C 4.167903 3.525693 2.937141 3.311767 4.007872 14 H 3.548280 3.352881 4.244900 4.899002 3.053192 15 H 3.111378 3.634155 4.066442 3.909599 4.076376 16 H 3.909478 4.066396 3.634197 3.111426 4.840499 17 H 4.898929 4.244896 3.352904 3.548236 4.816156 18 C 4.106241 3.183195 3.491127 4.507916 2.913758 19 H 5.133526 4.268931 4.611017 5.609563 3.878097 20 H 3.993205 2.840239 3.335060 4.592387 2.246343 21 C 4.507919 3.491156 3.183211 4.106233 3.563339 22 H 5.609555 4.611047 4.268956 5.133517 4.610670 23 H 4.592446 3.335151 2.840279 3.993199 3.361826 6 7 8 9 10 6 H 0.000000 7 O 3.382280 0.000000 8 O 4.565671 2.242707 0.000000 9 O 2.924005 2.242707 4.448363 0.000000 10 C 4.007865 4.059872 3.697489 5.118876 0.000000 11 C 4.021949 3.378679 3.507028 4.329352 1.343621 12 C 3.488929 3.378640 4.329223 3.507123 2.426014 13 C 2.876957 4.059817 5.118794 3.697497 2.816995 14 H 4.816133 4.540994 3.592860 5.935964 1.101734 15 H 4.840556 3.357112 3.232015 4.627361 2.140215 16 H 4.076477 3.357039 4.627178 3.232144 3.394769 17 H 3.053287 4.540901 5.935865 3.592819 3.918223 18 C 3.563287 4.808489 4.736100 5.403832 1.482696 19 H 4.610613 5.872154 5.637833 6.464713 2.115218 20 H 3.361689 4.888393 4.614857 5.600301 2.129291 21 C 2.913782 4.808477 5.403829 4.736087 2.546783 22 H 3.878143 5.872130 6.464692 5.637818 3.288061 23 H 2.246368 4.888409 5.600366 4.614817 3.302885 11 12 13 14 15 11 C 0.000000 12 C 1.448432 0.000000 13 C 2.426013 1.343620 0.000000 14 H 2.134572 3.438919 3.918224 0.000000 15 H 1.101194 2.187015 3.394769 2.497184 0.000000 16 H 2.187015 1.101193 2.140215 4.313696 2.465015 17 H 3.438918 2.134572 1.101734 5.019056 4.313697 18 C 2.489009 2.898243 2.546783 2.193097 3.497503 19 H 3.178665 3.655467 3.288085 2.518255 4.096716 20 H 3.243184 3.714313 3.302863 2.499916 4.169131 21 C 2.898241 2.489009 1.482696 3.528331 3.998061 22 H 3.655438 3.178647 2.115216 4.199131 4.725283 23 H 3.714336 3.243198 2.129292 4.196213 4.791698 16 17 18 19 20 16 H 0.000000 17 H 2.497185 0.000000 18 C 3.998062 3.528331 0.000000 19 H 4.725317 4.199157 1.126129 0.000000 20 H 4.791670 4.196187 1.125075 1.799966 0.000000 21 C 3.497503 2.193097 1.522088 2.166183 2.170347 22 H 4.096700 2.518267 2.166184 2.249661 2.886368 23 H 4.169143 2.499904 2.170347 2.886344 2.263083 21 22 23 21 C 0.000000 22 H 1.126130 0.000000 23 H 1.125074 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916154 0.7570795 0.6005686 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8871967499 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.836641922229E-01 A.U. after 11 cycles Convg = 0.9787D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.86D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.08D-06 Max=6.12D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.79D-07 Max=8.68D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=8.90D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001292545 0.000003446 -0.000712959 2 6 -0.002642607 -0.000001506 -0.002088308 3 6 -0.002642696 0.000001643 -0.002088433 4 6 -0.001292544 -0.000003406 -0.000713004 5 1 -0.000273985 -0.000006520 -0.000227105 6 1 -0.000274009 0.000006537 -0.000227130 7 8 -0.000757245 -0.000000002 0.000035315 8 8 -0.000796848 -0.000049690 0.000013583 9 8 -0.000796598 0.000049708 0.000013713 10 6 0.002214014 0.000051128 0.001412344 11 6 0.001367301 0.000006618 0.000664495 12 6 0.001367346 -0.000006652 0.000664546 13 6 0.002214066 -0.000051181 0.001412437 14 1 0.000264983 -0.000006992 0.000184271 15 1 0.000105568 -0.000002151 0.000049728 16 1 0.000105576 0.000002149 0.000049736 17 1 0.000264991 0.000006991 0.000184285 18 6 0.001319884 0.000008438 0.000650082 19 1 0.000113235 0.000002623 -0.000059749 20 1 -0.000000469 -0.000012188 0.000095947 21 6 0.001319839 -0.000008545 0.000650032 22 1 0.000113232 -0.000002651 -0.000059771 23 1 -0.000000488 0.000012198 0.000095944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642696 RMS 0.000869688 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 5.95200 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512020 1.136638 -0.323894 2 6 0 -0.502269 0.675057 -1.327179 3 6 0 -0.502295 -0.675084 -1.327171 4 6 0 -1.512068 -1.136614 -0.323885 5 1 0 0.093478 1.381710 -1.905207 6 1 0 0.093426 -1.381766 -1.905190 7 8 0 -2.113730 0.000027 0.253467 8 8 0 -1.893785 2.224079 0.068019 9 8 0 -1.893884 -2.224036 0.068031 10 6 0 1.699473 1.408707 0.521673 11 6 0 0.982005 0.724309 1.428158 12 6 0 0.981953 -0.724187 1.428226 13 6 0 1.699379 -1.408722 0.521812 14 1 0 1.683039 2.509909 0.492164 15 1 0 0.357103 1.232506 2.179044 16 1 0 0.357010 -1.232268 2.179156 17 1 0 1.682867 -2.509925 0.492405 18 6 0 2.587554 0.760951 -0.473277 19 1 0 3.635877 1.125109 -0.282644 20 1 0 2.308289 1.130934 -1.498543 21 6 0 2.587519 -0.761122 -0.473188 22 1 0 3.635819 -1.125307 -0.282479 23 1 0 2.308270 -1.131211 -1.498420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496408 0.000000 3 C 2.304007 1.350141 0.000000 4 C 2.273253 2.304006 1.496407 0.000000 5 H 2.266767 1.090133 2.217988 3.379396 0.000000 6 H 3.379396 2.217988 1.090132 2.266768 2.763476 7 O 1.409711 2.356038 2.356038 1.409711 3.382409 8 O 1.217320 2.506464 3.505417 3.404932 2.924451 9 O 3.404932 3.505417 2.506464 1.217320 4.565598 10 C 3.332071 2.967182 3.550802 4.184212 2.910274 11 C 3.075688 3.130076 3.428306 3.571147 3.511833 12 C 3.571064 3.428273 3.130115 3.075733 4.041778 13 C 4.184156 3.550796 2.967210 3.332062 4.031854 14 H 3.572145 3.384119 4.269642 4.916480 3.089809 15 H 3.125302 3.652790 4.083015 3.920610 4.095469 16 H 3.920491 4.082969 3.652833 3.125350 4.856372 17 H 4.916408 4.269639 3.384144 3.572103 4.839372 18 C 4.119461 3.206795 3.512620 4.519952 2.942139 19 H 5.148075 4.291602 4.632084 5.623027 3.904759 20 H 3.996823 2.852442 3.345214 4.595294 2.265757 21 C 4.519956 3.512648 3.206812 4.119453 3.586453 22 H 5.623020 4.632114 4.291628 5.148066 4.633202 23 H 4.595353 3.345304 2.852482 3.996816 3.374249 6 7 8 9 10 6 H 0.000000 7 O 3.382409 0.000000 8 O 4.565598 2.242583 0.000000 9 O 2.924452 2.242583 4.448116 0.000000 10 C 4.031847 4.073921 3.712430 5.129798 0.000000 11 C 4.041823 3.389404 3.517024 4.337444 1.343456 12 C 3.511916 3.389366 4.337316 3.517118 2.426090 13 C 2.910352 4.073866 5.129717 3.712438 2.817429 14 H 4.839350 4.557624 3.613207 5.948487 1.101720 15 H 4.856430 3.366284 3.241318 4.633681 2.140066 16 H 4.095572 3.366212 4.633499 3.241446 3.394732 17 H 3.089907 4.557532 5.948389 3.613166 3.918776 18 C 3.586403 4.817596 4.745118 5.411695 1.482633 19 H 4.633146 5.883129 5.648704 6.474411 2.115896 20 H 3.374114 4.889043 4.615897 5.600736 2.128166 21 C 2.942164 4.817584 5.411692 4.745103 2.546867 22 H 3.904806 5.883105 6.474392 5.648688 3.288970 23 H 2.265783 4.889058 5.600801 4.615856 3.301908 11 12 13 14 15 11 C 0.000000 12 C 1.448496 0.000000 13 C 2.426089 1.343456 0.000000 14 H 2.134455 3.439057 3.918777 0.000000 15 H 1.101180 2.186964 3.394732 2.497084 0.000000 16 H 2.186964 1.101180 2.140066 4.313720 2.464774 17 H 3.439056 2.134455 1.101720 5.019834 4.313721 18 C 2.488892 2.898155 2.546867 2.192961 3.497439 19 H 3.182848 3.659274 3.288993 2.516262 4.101439 20 H 3.238819 3.710340 3.301887 2.501084 4.164384 21 C 2.898153 2.488891 1.482633 3.528403 3.997954 22 H 3.659246 3.182831 2.115894 4.198597 4.729519 23 H 3.710362 3.238833 2.128167 4.196557 4.787270 16 17 18 19 20 16 H 0.000000 17 H 2.497085 0.000000 18 C 3.997956 3.528403 0.000000 19 H 4.729552 4.198622 1.126026 0.000000 20 H 4.787242 4.196532 1.125188 1.800259 0.000000 21 C 3.497439 2.192961 1.522072 2.166386 2.170069 22 H 4.101424 2.516274 2.166387 2.250416 2.886481 23 H 4.164396 2.501072 2.170068 2.886457 2.262145 21 22 23 21 C 0.000000 22 H 1.126026 0.000000 23 H 1.125187 1.800259 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888945 0.7514616 0.5977194 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3118700668 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.842173068071E-01 A.U. after 11 cycles Convg = 0.8965D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.50D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.76D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=9.39D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001231875 0.000002904 -0.000686081 2 6 -0.002517632 0.000000252 -0.001974454 3 6 -0.002517709 -0.000000128 -0.001974564 4 6 -0.001231872 -0.000002868 -0.000686116 5 1 -0.000265356 -0.000006459 -0.000216902 6 1 -0.000265377 0.000006475 -0.000216923 7 8 -0.000723315 -0.000000002 0.000010657 8 8 -0.000781096 -0.000046028 -0.000034302 9 8 -0.000780877 0.000046045 -0.000034196 10 6 0.002062161 0.000039345 0.001310957 11 6 0.001392033 0.000003624 0.000718357 12 6 0.001392073 -0.000003653 0.000718404 13 6 0.002062212 -0.000039391 0.001311043 14 1 0.000240222 -0.000006225 0.000166072 15 1 0.000112843 -0.000001833 0.000058388 16 1 0.000112852 0.000001832 0.000058397 17 1 0.000240232 0.000006223 0.000166088 18 6 0.001239964 0.000007650 0.000614309 19 1 0.000105786 0.000002265 -0.000051372 20 1 0.000004518 -0.000010677 0.000089682 21 6 0.001239928 -0.000007748 0.000614268 22 1 0.000105783 -0.000002289 -0.000051392 23 1 0.000004500 0.000010685 0.000089680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517709 RMS 0.000828534 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.21082 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518772 1.136624 -0.327647 2 6 0 -0.516006 0.674983 -1.338036 3 6 0 -0.516032 -0.675010 -1.338028 4 6 0 -1.518820 -1.136600 -0.327639 5 1 0 0.076613 1.381449 -1.919538 6 1 0 0.076560 -1.381504 -1.919523 7 8 0 -2.116765 0.000027 0.253531 8 8 0 -1.897066 2.223962 0.067810 9 8 0 -1.897164 -2.223919 0.067823 10 6 0 1.710630 1.408877 0.528790 11 6 0 0.989853 0.724333 1.432321 12 6 0 0.989802 -0.724211 1.432390 13 6 0 1.710536 -1.408892 0.528928 14 1 0 1.698296 2.510203 0.502665 15 1 0 0.364860 1.232396 2.183201 16 1 0 0.364767 -1.232158 2.183313 17 1 0 1.698125 -2.510219 0.502907 18 6 0 2.594272 0.760943 -0.469905 19 1 0 3.643507 1.125454 -0.285622 20 1 0 2.308335 1.130510 -1.493594 21 6 0 2.594237 -0.761115 -0.469816 22 1 0 3.643449 -1.125653 -0.285458 23 1 0 2.308314 -1.130787 -1.493470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496508 0.000000 3 C 2.303991 1.349993 0.000000 4 C 2.273224 2.303991 1.496508 0.000000 5 H 2.267004 1.090154 2.217747 3.379366 0.000000 6 H 3.379366 2.217747 1.090154 2.267004 2.762952 7 O 1.409687 2.356073 2.356073 1.409687 3.382523 8 O 1.217291 2.506604 3.505378 3.404824 2.924857 9 O 3.404824 3.505378 2.506604 1.217291 4.565531 10 C 3.352110 2.996922 3.575698 4.200270 2.943649 11 C 3.092034 3.153557 3.449737 3.585244 3.535643 12 C 3.585161 3.449704 3.153597 3.092078 4.062406 13 C 4.200215 3.575693 2.996951 3.352102 4.055945 14 H 3.595228 3.414578 4.293830 4.933397 3.125861 15 H 3.140319 3.672294 4.100393 3.932519 4.115552 16 H 3.932400 4.100347 3.672339 3.140368 4.873127 17 H 4.933326 4.293828 3.414605 3.595187 4.862367 18 C 4.132615 3.230305 3.534062 4.531935 2.970702 19 H 5.162461 4.314167 4.653062 5.636334 3.931659 20 H 4.000776 2.865066 3.355764 4.598516 2.285822 21 C 4.531938 3.534090 3.230322 4.132607 3.609806 22 H 5.636328 4.653093 4.314193 5.162452 4.655974 23 H 4.598574 3.355853 2.865105 4.000769 3.387234 6 7 8 9 10 6 H 0.000000 7 O 3.382523 0.000000 8 O 4.565531 2.242465 0.000000 9 O 2.924858 2.242465 4.447881 0.000000 10 C 4.055939 4.087735 3.727242 5.140610 0.000000 11 C 4.062451 3.400771 3.527758 4.346138 1.343313 12 C 3.535727 3.400734 4.346011 3.527852 2.426140 13 C 2.943729 4.087681 5.140530 3.727249 2.817770 14 H 4.862345 4.573592 3.632858 5.960564 1.101704 15 H 4.873185 3.376511 3.251829 4.640872 2.139934 16 H 4.115657 3.376440 4.640691 3.251957 3.394682 17 H 3.125962 4.573501 5.960468 3.632818 3.919202 18 C 3.609757 4.826616 4.754122 5.419553 1.482577 19 H 4.655918 5.893896 5.659468 6.484000 2.116509 20 H 3.387100 4.889985 4.617252 5.601468 2.127152 21 C 2.970729 4.826604 5.419550 4.754107 2.546927 22 H 3.931707 5.893872 6.483982 5.659451 3.289777 23 H 2.285849 4.889998 5.601532 4.617209 3.301009 11 12 13 14 15 11 C 0.000000 12 C 1.448544 0.000000 13 C 2.426139 1.343313 0.000000 14 H 2.134358 3.439155 3.919202 0.000000 15 H 1.101165 2.186911 3.394682 2.497007 0.000000 16 H 2.186911 1.101165 2.139934 4.313716 2.464554 17 H 3.439155 2.134358 1.101704 5.020422 4.313716 18 C 2.488768 2.898057 2.546928 2.192846 3.497358 19 H 3.186551 3.662646 3.289799 2.514512 4.105612 20 H 3.234865 3.706737 3.300988 2.502148 4.160083 21 C 2.898056 2.488767 1.482576 3.528448 3.997837 22 H 3.662620 3.186534 2.116507 4.198119 4.733267 23 H 3.706760 3.234879 2.127153 4.196842 4.783258 16 17 18 19 20 16 H 0.000000 17 H 2.497008 0.000000 18 C 3.997838 3.528448 0.000000 19 H 4.733298 4.198143 1.125931 0.000000 20 H 4.783231 4.196818 1.125291 1.800529 0.000000 21 C 3.497358 2.192846 1.522058 2.166572 2.169817 22 H 4.105597 2.514524 2.166573 2.251107 2.886588 23 H 4.160095 2.502136 2.169816 2.886565 2.261298 21 22 23 21 C 0.000000 22 H 1.125931 0.000000 23 H 1.125291 1.800529 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861417 0.7458551 0.5948668 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7353998663 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.847442087302E-01 A.U. after 11 cycles Convg = 0.8276D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.46D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.99D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.62D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001175084 0.000002314 -0.000661147 2 6 -0.002399976 0.000001584 -0.001868622 3 6 -0.002400035 -0.000001470 -0.001868708 4 6 -0.001175077 -0.000002279 -0.000661176 5 1 -0.000256378 -0.000006368 -0.000206636 6 1 -0.000256395 0.000006382 -0.000206653 7 8 -0.000688885 -0.000000004 -0.000009359 8 8 -0.000764879 -0.000042185 -0.000077463 9 8 -0.000764689 0.000042197 -0.000077373 10 6 0.001923998 0.000030082 0.001219699 11 6 0.001408725 0.000001334 0.000764006 12 6 0.001408766 -0.000001358 0.000764053 13 6 0.001924048 -0.000030125 0.001219780 14 1 0.000218168 -0.000005377 0.000149851 15 1 0.000118870 -0.000001578 0.000065835 16 1 0.000118878 0.000001578 0.000065844 17 1 0.000218177 0.000005376 0.000149865 18 6 0.001163660 0.000006933 0.000579636 19 1 0.000098843 0.000001900 -0.000044297 20 1 0.000008408 -0.000009315 0.000083790 21 6 0.001163628 -0.000007022 0.000579602 22 1 0.000098840 -0.000001921 -0.000044314 23 1 0.000008392 0.000009322 0.000083788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400035 RMS 0.000790611 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 6.46961 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525528 1.136610 -0.331439 2 6 0 -0.529731 0.674918 -1.348807 3 6 0 -0.529758 -0.674944 -1.348800 4 6 0 -1.525576 -1.136586 -0.331431 5 1 0 0.059572 1.381217 -1.933905 6 1 0 0.059518 -1.381271 -1.933891 7 8 0 -2.119795 0.000027 0.253519 8 8 0 -1.900432 2.223852 0.067411 9 8 0 -1.900529 -2.223809 0.067424 10 6 0 1.721541 1.409010 0.535745 11 6 0 0.998162 0.724350 1.436921 12 6 0 0.998111 -0.724229 1.436990 13 6 0 1.721448 -1.409025 0.535885 14 1 0 1.712831 2.510421 0.512617 15 1 0 0.373378 1.232296 2.188029 16 1 0 0.373286 -1.232058 2.188143 17 1 0 1.712660 -2.510437 0.512861 18 6 0 2.600881 0.760936 -0.466573 19 1 0 3.650954 1.125765 -0.288314 20 1 0 2.308645 1.130130 -1.488719 21 6 0 2.600846 -0.761108 -0.466485 22 1 0 3.650897 -1.125966 -0.288151 23 1 0 2.308623 -1.130407 -1.488596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496599 0.000000 3 C 2.303977 1.349862 0.000000 4 C 2.273196 2.303977 1.496599 0.000000 5 H 2.267216 1.090172 2.217533 3.379341 0.000000 6 H 3.379341 2.217533 1.090172 2.267217 2.762488 7 O 1.409663 2.356105 2.356105 1.409664 3.382624 8 O 1.217263 2.506729 3.505341 3.404723 2.925220 9 O 3.404723 3.505341 2.506729 1.217263 4.565471 10 C 3.371894 3.026327 3.600378 4.216138 2.976926 11 C 3.109030 3.177606 3.471715 3.599918 3.560181 12 C 3.599836 3.471682 3.177647 3.109075 4.083710 13 C 4.216083 3.600373 3.026357 3.371887 4.080091 14 H 3.617562 3.444279 4.317479 4.949783 3.161304 15 H 3.156378 3.692626 4.118541 3.945289 4.136544 16 H 3.945171 4.118496 3.692672 3.156429 4.890695 17 H 4.949713 4.317478 3.444308 3.617523 4.885114 18 C 4.145678 3.253685 3.555415 4.543842 2.999344 19 H 5.176673 4.336593 4.673921 5.649474 3.958693 20 H 4.005024 2.878050 3.366660 4.602018 2.306418 21 C 4.543845 3.555443 3.253703 4.145670 3.633311 22 H 5.649469 4.673951 4.336619 5.176664 4.678898 23 H 4.602075 3.366748 2.878089 4.005016 3.400703 6 7 8 9 10 6 H 0.000000 7 O 3.382625 0.000000 8 O 4.565471 2.242355 0.000000 9 O 2.925221 2.242355 4.447662 0.000000 10 C 4.080085 4.101310 3.741923 5.151319 0.000000 11 C 4.083756 3.412732 3.539196 4.355408 1.343187 12 C 3.560267 3.412695 4.355282 3.539289 2.426170 13 C 2.977007 4.101256 5.151240 3.741930 2.818035 14 H 4.885091 4.588925 3.651849 5.972227 1.101688 15 H 4.890753 3.387732 3.263498 4.648901 2.139816 16 H 4.136650 3.387662 4.648721 3.263625 3.394621 17 H 3.161406 4.588835 5.972132 3.651809 3.919524 18 C 3.633263 4.835525 4.763096 5.427389 1.482526 19 H 4.678842 5.904441 5.670117 6.493471 2.117059 20 H 3.400571 4.891176 4.618884 5.602467 2.126246 21 C 2.999372 4.835512 5.427387 4.763080 2.546969 22 H 3.958742 5.904417 6.493454 5.670099 3.290489 23 H 2.306446 4.891189 5.602531 4.618840 3.300191 11 12 13 14 15 11 C 0.000000 12 C 1.448579 0.000000 13 C 2.426169 1.343187 0.000000 14 H 2.134276 3.439222 3.919524 0.000000 15 H 1.101149 2.186856 3.394620 2.496947 0.000000 16 H 2.186856 1.101149 2.139816 4.313689 2.464354 17 H 3.439221 2.134276 1.101688 5.020858 4.313689 18 C 2.488641 2.897954 2.546970 2.192748 3.497266 19 H 3.189808 3.665614 3.290511 2.512983 4.109274 20 H 3.231314 3.703501 3.300171 2.503107 4.156221 21 C 2.897953 2.488641 1.482526 3.528471 3.997714 22 H 3.665588 3.189792 2.117057 4.197694 4.736559 23 H 3.703523 3.231327 2.126247 4.197076 4.779656 16 17 18 19 20 16 H 0.000000 17 H 2.496948 0.000000 18 C 3.997715 3.528471 0.000000 19 H 4.736590 4.197717 1.125846 0.000000 20 H 4.779630 4.197053 1.125384 1.800774 0.000000 21 C 3.497265 2.192748 1.522044 2.166740 2.169591 22 H 4.109260 2.512994 2.166740 2.251731 2.886689 23 H 4.156233 2.503095 2.169591 2.886666 2.260537 21 22 23 21 C 0.000000 22 H 1.125847 0.000000 23 H 1.125383 1.800774 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833613 0.7402696 0.5920145 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1587082198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.852468317281E-01 A.U. after 11 cycles Convg = 0.8034D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.79D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.36D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001121682 0.000001705 -0.000637605 2 6 -0.002288530 0.000002574 -0.001769423 3 6 -0.002288580 -0.000002472 -0.001769493 4 6 -0.001121678 -0.000001673 -0.000637628 5 1 -0.000247159 -0.000006248 -0.000196439 6 1 -0.000247172 0.000006261 -0.000196452 7 8 -0.000654861 -0.000000004 -0.000025864 8 8 -0.000748655 -0.000038319 -0.000116012 9 8 -0.000748485 0.000038329 -0.000115937 10 6 0.001798181 0.000022811 0.001137411 11 6 0.001418021 -0.000000330 0.000801374 12 6 0.001418059 0.000000310 0.000801419 13 6 0.001798229 -0.000022849 0.001137486 14 1 0.000198543 -0.000004526 0.000135426 15 1 0.000123727 -0.000001382 0.000072077 16 1 0.000123734 0.000001381 0.000072084 17 1 0.000198551 0.000004525 0.000135439 18 6 0.001091178 0.000006286 0.000546175 19 1 0.000092374 0.000001540 -0.000038363 20 1 0.000011348 -0.000008095 0.000078279 21 6 0.001091153 -0.000006366 0.000546146 22 1 0.000092372 -0.000001559 -0.000038379 23 1 0.000011334 0.000008101 0.000078278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288580 RMS 0.000755415 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72843 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532285 1.136596 -0.335268 2 6 0 -0.543433 0.674860 -1.359486 3 6 0 -0.543460 -0.674885 -1.359480 4 6 0 -1.532333 -1.136572 -0.335260 5 1 0 0.042405 1.381013 -1.948259 6 1 0 0.042350 -1.381067 -1.948246 7 8 0 -2.122812 0.000027 0.253437 8 8 0 -1.903879 2.223751 0.066823 9 8 0 -1.903976 -2.223708 0.066837 10 6 0 1.732221 1.409111 0.542551 11 6 0 1.006904 0.724362 1.441934 12 6 0 1.006853 -0.724240 1.442004 13 6 0 1.732128 -1.409126 0.542691 14 1 0 1.726693 2.510578 0.522055 15 1 0 0.382614 1.232205 2.193498 16 1 0 0.382522 -1.231967 2.193612 17 1 0 1.726523 -2.510595 0.522300 18 6 0 2.607371 0.760929 -0.463291 19 1 0 3.658221 1.126043 -0.290758 20 1 0 2.309179 1.129792 -1.483926 21 6 0 2.607336 -0.761101 -0.463202 22 1 0 3.658163 -1.126245 -0.290596 23 1 0 2.309157 -1.130069 -1.483804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496680 0.000000 3 C 2.303964 1.349745 0.000000 4 C 2.273169 2.303964 1.496680 0.000000 5 H 2.267405 1.090188 2.217344 3.379319 0.000000 6 H 3.379319 2.217344 1.090188 2.267405 2.762080 7 O 1.409640 2.356132 2.356132 1.409640 3.382713 8 O 1.217237 2.506838 3.505306 3.404628 2.925540 9 O 3.404628 3.505306 2.506838 1.217237 4.565416 10 C 3.391435 3.055400 3.624843 4.231828 3.010050 11 C 3.126638 3.202179 3.494201 3.615137 3.585367 12 C 3.615056 3.494168 3.202220 3.126683 4.105622 13 C 4.231774 3.624838 3.055432 3.391429 4.104250 14 H 3.639199 3.473260 4.340616 4.965677 3.196122 15 H 3.173427 3.713744 4.137421 3.958882 4.158369 16 H 3.958764 4.137377 3.713791 3.173478 4.909016 17 H 4.965608 4.340616 3.473291 3.639161 4.907599 18 C 4.158638 3.276910 3.576654 4.555662 3.027984 19 H 5.190708 4.358858 4.694638 5.662443 3.985780 20 H 4.009527 2.891340 3.377854 4.605764 2.327441 21 C 4.555665 3.576682 3.276928 4.158630 3.656900 22 H 5.662438 4.694669 4.358885 5.190699 4.701904 23 H 4.605820 3.377942 2.891378 4.009518 3.414589 6 7 8 9 10 6 H 0.000000 7 O 3.382713 0.000000 8 O 4.565416 2.242255 0.000000 9 O 2.925540 2.242255 4.447459 0.000000 10 C 4.104245 4.114654 3.756485 5.161938 0.000000 11 C 4.105668 3.425245 3.551303 4.365229 1.343077 12 C 3.585453 3.425208 4.365104 3.551395 2.426183 13 C 3.010133 4.114601 5.161860 3.756492 2.818238 14 H 4.907576 4.603663 3.670226 5.983515 1.101672 15 H 4.909074 3.399891 3.276272 4.657737 2.139711 16 H 4.158477 3.399821 4.657558 3.276399 3.394552 17 H 3.196227 4.603573 5.983420 3.670187 3.919763 18 C 3.656852 4.844306 4.772028 5.435195 1.482480 19 H 4.701849 5.914761 5.680650 6.502825 2.117548 20 H 3.414458 4.892580 4.620761 5.603705 2.125443 21 C 3.028013 4.844294 5.435194 4.772011 2.546996 22 H 3.985830 5.914738 6.502810 5.680632 3.291112 23 H 2.327470 4.892592 5.603768 4.620716 3.299455 11 12 13 14 15 11 C 0.000000 12 C 1.448602 0.000000 13 C 2.426183 1.343077 0.000000 14 H 2.134208 3.439263 3.919763 0.000000 15 H 1.101132 2.186800 3.394552 2.496900 0.000000 16 H 2.186800 1.101131 2.139711 4.313646 2.464172 17 H 3.439263 2.134208 1.101672 5.021174 4.313647 18 C 2.488517 2.897850 2.546996 2.192664 3.497167 19 H 3.192656 3.668210 3.291133 2.511654 4.112469 20 H 3.228150 3.700616 3.299435 2.503961 4.152781 21 C 2.897849 2.488516 1.482480 3.528477 3.997588 22 H 3.668185 3.192641 2.117546 4.197316 4.739434 23 H 3.700637 3.228163 2.125444 4.197266 4.776447 16 17 18 19 20 16 H 0.000000 17 H 2.496901 0.000000 18 C 3.997589 3.528477 0.000000 19 H 4.739463 4.197339 1.125771 0.000000 20 H 4.776421 4.197243 1.125467 1.800993 0.000000 21 C 3.497166 2.192664 1.522030 2.166889 2.169390 22 H 4.112456 2.511665 2.166890 2.252287 2.886780 23 H 4.152793 2.503950 2.169389 2.886758 2.259861 21 22 23 21 C 0.000000 22 H 1.125771 0.000000 23 H 1.125466 1.800994 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805584 0.7347113 0.5891639 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5824460440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.857269634241E-01 A.U. after 11 cycles Convg = 0.7268D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.51D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.70D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.50D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.17D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001071263 0.000001105 -0.000615060 2 6 -0.002182445 0.000003299 -0.001675783 3 6 -0.002182481 -0.000003206 -0.001675837 4 6 -0.001071255 -0.000001080 -0.000615075 5 1 -0.000237803 -0.000006105 -0.000186403 6 1 -0.000237813 0.000006117 -0.000186413 7 8 -0.000621870 -0.000000003 -0.000039719 8 8 -0.000732680 -0.000034556 -0.000150106 9 8 -0.000732534 0.000034564 -0.000150045 10 6 0.001683512 0.000017098 0.001063057 11 6 0.001420508 -0.000001465 0.000830604 12 6 0.001420541 0.000001449 0.000830644 13 6 0.001683555 -0.000017133 0.001063124 14 1 0.000181096 -0.000003735 0.000122628 15 1 0.000127497 -0.000001236 0.000077149 16 1 0.000127503 0.000001236 0.000077156 17 1 0.000181104 0.000003734 0.000122639 18 6 0.001022622 0.000005723 0.000514012 19 1 0.000086331 0.000001195 -0.000033436 20 1 0.000013477 -0.000007018 0.000073164 21 6 0.001022601 -0.000005796 0.000513987 22 1 0.000086330 -0.000001212 -0.000033449 23 1 0.000013466 0.000007023 0.000073163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182481 RMS 0.000722517 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98725 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539039 1.136583 -0.339130 2 6 0 -0.557097 0.674808 -1.370064 3 6 0 -0.557125 -0.674833 -1.370058 4 6 0 -1.539087 -1.136558 -0.339122 5 1 0 0.025158 1.380836 -1.962554 6 1 0 0.025103 -1.380889 -1.962541 7 8 0 -2.125810 0.000027 0.253290 8 8 0 -1.907407 2.223659 0.066054 9 8 0 -1.907503 -2.223616 0.066068 10 6 0 1.742683 1.409188 0.549216 11 6 0 1.016046 0.724369 1.447336 12 6 0 1.015995 -0.724248 1.447406 13 6 0 1.742590 -1.409203 0.549356 14 1 0 1.739932 2.510689 0.531014 15 1 0 0.392520 1.232122 2.199568 16 1 0 0.392429 -1.231884 2.199683 17 1 0 1.739762 -2.510706 0.531259 18 6 0 2.613735 0.760922 -0.460063 19 1 0 3.665308 1.126288 -0.292992 20 1 0 2.309900 1.129494 -1.479219 21 6 0 2.613699 -0.761095 -0.459975 22 1 0 3.665251 -1.126491 -0.292831 23 1 0 2.309876 -1.129770 -1.479097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496753 0.000000 3 C 2.303952 1.349641 0.000000 4 C 2.273142 2.303952 1.496753 0.000000 5 H 2.267571 1.090202 2.217179 3.379300 0.000000 6 H 3.379301 2.217178 1.090202 2.267571 2.761726 7 O 1.409617 2.356155 2.356155 1.409618 3.382789 8 O 1.217211 2.506932 3.505272 3.404539 2.925817 9 O 3.404539 3.505272 2.506932 1.217211 4.565366 10 C 3.410744 3.084143 3.649092 4.247350 3.042973 11 C 3.144812 3.227225 3.517150 3.630866 3.611116 12 C 3.630786 3.517117 3.227267 3.144858 4.128070 13 C 4.247297 3.649088 3.084175 3.410738 4.128388 14 H 3.660187 3.501557 4.363266 4.981116 3.230309 15 H 3.191401 3.735592 4.156986 3.973249 4.180949 16 H 3.973132 4.156942 3.735640 3.191453 4.928023 17 H 4.981048 4.363267 3.501589 3.660150 4.929815 18 C 4.171484 3.299953 3.597754 4.567383 3.056550 19 H 5.204562 4.380939 4.715193 5.675239 4.012845 20 H 4.014248 2.904880 3.389298 4.609720 2.348793 21 C 4.567387 3.597781 3.299972 4.171476 3.680510 22 H 5.675234 4.715224 4.380966 5.204553 4.724927 23 H 4.609776 3.389385 2.904918 4.014238 3.428821 6 7 8 9 10 6 H 0.000000 7 O 3.382789 0.000000 8 O 4.565365 2.242164 0.000000 9 O 2.925818 2.242164 4.447275 0.000000 10 C 4.128382 4.127777 3.770937 5.172480 0.000000 11 C 4.128116 3.438267 3.564041 4.375575 1.342981 12 C 3.611203 3.438230 4.375451 3.564133 2.426184 13 C 3.043056 4.127724 5.172403 3.770944 2.818391 14 H 4.929791 4.617848 3.688042 5.994464 1.101655 15 H 4.928081 3.412924 3.290091 4.667339 2.139616 16 H 4.181057 3.412855 4.667161 3.290217 3.394479 17 H 3.230415 4.617759 5.994370 3.688003 3.919936 18 C 3.680463 4.852949 4.780912 5.442965 1.482438 19 H 4.724873 5.924858 5.691071 6.512066 2.117979 20 H 3.428691 4.894160 4.622850 5.605153 2.124738 21 C 3.056580 4.852937 5.442964 4.780895 2.547010 22 H 4.012895 5.924835 6.512051 5.691052 3.291652 23 H 2.348823 4.894172 5.605217 4.622804 3.298798 11 12 13 14 15 11 C 0.000000 12 C 1.448617 0.000000 13 C 2.426183 1.342981 0.000000 14 H 2.134150 3.439284 3.919936 0.000000 15 H 1.101114 2.186745 3.394479 2.496863 0.000000 16 H 2.186745 1.101114 2.139616 4.313592 2.464006 17 H 3.439284 2.134150 1.101655 5.021396 4.313592 18 C 2.488396 2.897747 2.547011 2.192590 3.497065 19 H 3.195132 3.670467 3.291673 2.510504 4.115240 20 H 3.225354 3.698064 3.298779 2.504715 4.149741 21 C 2.897746 2.488396 1.482438 3.528470 3.997464 22 H 3.670442 3.195117 2.117977 4.196982 4.741927 23 H 3.698086 3.225367 2.124739 4.197419 4.773611 16 17 18 19 20 16 H 0.000000 17 H 2.496864 0.000000 18 C 3.997465 3.528470 0.000000 19 H 4.741956 4.197004 1.125705 0.000000 20 H 4.773586 4.197397 1.125540 1.801188 0.000000 21 C 3.497065 2.192590 1.522017 2.167021 2.169212 22 H 4.115227 2.510514 2.167021 2.252779 2.886860 23 H 4.149753 2.504704 2.169211 2.886839 2.259265 21 22 23 21 C 0.000000 22 H 1.125705 0.000000 23 H 1.125540 1.801188 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777395 0.7291861 0.5863165 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0073118443 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.861860082975E-01 A.U. after 11 cycles Convg = 0.6263D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.43D-04 Max=7.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.45D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 14 RMS=1.16D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.31D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001023536 0.000000517 -0.000593215 2 6 -0.002081064 0.000003821 -0.001586931 3 6 -0.002081090 -0.000003736 -0.001586972 4 6 -0.001023524 -0.000000493 -0.000593223 5 1 -0.000228387 -0.000005943 -0.000176589 6 1 -0.000228394 0.000005953 -0.000176596 7 8 -0.000590355 -0.000000005 -0.000051535 8 8 -0.000717070 -0.000030953 -0.000179923 9 8 -0.000716943 0.000030958 -0.000179870 10 6 0.001578906 0.000012591 0.000995726 11 6 0.001416742 -0.000002152 0.000851981 12 6 0.001416772 0.000002140 0.000852015 13 6 0.001578942 -0.000012621 0.000995785 14 1 0.000165612 -0.000003032 0.000111305 15 1 0.000130255 -0.000001134 0.000081101 16 1 0.000130260 0.000001134 0.000081107 17 1 0.000165618 0.000003031 0.000111315 18 6 0.000958030 0.000005237 0.000483215 19 1 0.000080688 0.000000867 -0.000029379 20 1 0.000014923 -0.000006069 0.000068437 21 6 0.000958014 -0.000005303 0.000483197 22 1 0.000080687 -0.000000883 -0.000029389 23 1 0.000014914 0.000006073 0.000068436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081090 RMS 0.000691565 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 7.24605 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545788 1.136570 -0.343022 2 6 0 -0.570712 0.674762 -1.380532 3 6 0 -0.570740 -0.674786 -1.380526 4 6 0 -1.545836 -1.136545 -0.343014 5 1 0 0.007873 1.380685 -1.976754 6 1 0 0.007817 -1.380737 -1.976742 7 8 0 -2.128789 0.000027 0.253081 8 8 0 -1.911014 2.223576 0.065108 9 8 0 -1.911110 -2.223533 0.065122 10 6 0 1.752944 1.409244 0.555751 11 6 0 1.025559 0.724373 1.453097 12 6 0 1.025508 -0.724251 1.453167 13 6 0 1.752851 -1.409260 0.555891 14 1 0 1.752600 2.510764 0.539532 15 1 0 0.403049 1.232047 2.206198 16 1 0 0.402958 -1.231809 2.206312 17 1 0 1.752430 -2.510781 0.539777 18 6 0 2.619967 0.760916 -0.456895 19 1 0 3.672220 1.126502 -0.295052 20 1 0 2.310770 1.129233 -1.474599 21 6 0 2.619932 -0.761089 -0.456807 22 1 0 3.672163 -1.126706 -0.294891 23 1 0 2.310746 -1.129509 -1.474477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496818 0.000000 3 C 2.303941 1.349548 0.000000 4 C 2.273115 2.303941 1.496818 0.000000 5 H 2.267715 1.090214 2.217034 3.379284 0.000000 6 H 3.379284 2.217034 1.090214 2.267715 2.761421 7 O 1.409595 2.356175 2.356175 1.409595 3.382854 8 O 1.217187 2.507012 3.505239 3.404458 2.926054 9 O 3.404458 3.505239 2.507012 1.217187 4.565319 10 C 3.429836 3.112560 3.673126 4.262718 3.075657 11 C 3.163507 3.252691 3.540514 3.647068 3.637349 12 C 3.646987 3.540482 3.252733 3.163552 4.150987 13 C 4.262665 3.673123 3.112593 3.429831 4.152473 14 H 3.680580 3.529210 4.385460 4.996141 3.263869 15 H 3.210234 3.758112 4.177184 3.988340 4.204205 16 H 3.988225 4.177140 3.758161 3.210286 4.947651 17 H 4.996073 4.385461 3.529244 3.680544 4.951759 18 C 4.184208 3.322794 3.618694 4.579000 3.084983 19 H 5.218238 4.402818 4.735567 5.687863 4.039823 20 H 4.019149 2.918618 3.400946 4.613853 2.370384 21 C 4.579003 3.618721 3.322813 4.184200 3.704090 22 H 5.687859 4.735598 4.402846 5.218229 4.747914 23 H 4.613909 3.401032 2.918657 4.019139 3.443338 6 7 8 9 10 6 H 0.000000 7 O 3.382854 0.000000 8 O 4.565319 2.242082 0.000000 9 O 2.926055 2.242082 4.447110 0.000000 10 C 4.152467 4.140694 3.785295 5.182960 0.000000 11 C 4.151034 3.451757 3.577372 4.386416 1.342896 12 C 3.637436 3.451721 4.386293 3.577463 2.426174 13 C 3.075742 4.140641 5.182883 3.785301 2.818504 14 H 4.951735 4.631526 3.705351 6.005115 1.101639 15 H 4.947709 3.426768 3.304888 4.677667 2.139530 16 H 4.204314 3.426700 4.677490 3.305015 3.394404 17 H 3.263977 4.631438 6.005021 3.705312 3.920058 18 C 3.704043 4.861451 4.789745 5.450697 1.482401 19 H 4.747860 5.934737 5.701386 6.521199 2.118356 20 H 3.443209 4.895883 4.625121 5.606787 2.124123 21 C 3.085013 4.861438 5.450696 4.789728 2.547015 22 H 4.039874 5.934715 6.521185 5.701366 3.292117 23 H 2.370414 4.895894 5.606850 4.625075 3.298218 11 12 13 14 15 11 C 0.000000 12 C 1.448624 0.000000 13 C 2.426174 1.342895 0.000000 14 H 2.134101 3.439290 3.920058 0.000000 15 H 1.101095 2.186690 3.394404 2.496834 0.000000 16 H 2.186690 1.101095 2.139530 4.313530 2.463856 17 H 3.439290 2.134101 1.101639 5.021546 4.313531 18 C 2.488281 2.897647 2.547016 2.192524 3.496963 19 H 3.197272 3.672416 3.292137 2.509513 4.117629 20 H 3.222900 3.695825 3.298199 2.505375 4.147075 21 C 2.897646 2.488281 1.482401 3.528452 3.997343 22 H 3.672393 3.197258 2.118354 4.196686 4.744076 23 H 3.695846 3.222914 2.124124 4.197541 4.771123 16 17 18 19 20 16 H 0.000000 17 H 2.496835 0.000000 18 C 3.997343 3.528453 0.000000 19 H 4.744104 4.196708 1.125648 0.000000 20 H 4.771098 4.197519 1.125603 1.801357 0.000000 21 C 3.496963 2.192524 1.522004 2.167135 2.169055 22 H 4.117616 2.509524 2.167135 2.253208 2.886930 23 H 4.147087 2.505364 2.169055 2.886909 2.258743 21 22 23 21 C 0.000000 22 H 1.125648 0.000000 23 H 1.125603 1.801357 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749114 0.7236986 0.5834731 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4338990857 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.866251607933E-01 A.U. after 11 cycles Convg = 0.5892D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978223 -0.000000010 -0.000571850 2 6 -0.001983873 0.000004174 -0.001502273 3 6 -0.001983891 -0.000004098 -0.001502303 4 6 -0.000978212 0.000000032 -0.000571857 5 1 -0.000218977 -0.000005765 -0.000167038 6 1 -0.000218982 0.000005775 -0.000167043 7 8 -0.000560610 -0.000000005 -0.000061752 8 8 -0.000701859 -0.000027583 -0.000205659 9 8 -0.000701748 0.000027585 -0.000205613 10 6 0.001483345 0.000009016 0.000934571 11 6 0.001407258 -0.000002480 0.000865914 12 6 0.001407282 0.000002470 0.000865944 13 6 0.001483376 -0.000009044 0.000934622 14 1 0.000151876 -0.000002434 0.000101303 15 1 0.000132075 -0.000001068 0.000084001 16 1 0.000132079 0.000001069 0.000084006 17 1 0.000151882 0.000002432 0.000101311 18 6 0.000897392 0.000004825 0.000453851 19 1 0.000075415 0.000000567 -0.000026069 20 1 0.000015801 -0.000005245 0.000064088 21 6 0.000897382 -0.000004883 0.000453838 22 1 0.000075415 -0.000000580 -0.000026078 23 1 0.000015793 0.000005248 0.000064088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983891 RMS 0.000662257 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.50488 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552530 1.136557 -0.346941 2 6 0 -0.584269 0.674721 -1.390884 3 6 0 -0.584297 -0.674744 -1.390878 4 6 0 -1.552577 -1.136532 -0.346933 5 1 0 -0.009420 1.380555 -1.990830 6 1 0 -0.009476 -1.380607 -1.990818 7 8 0 -2.131748 0.000027 0.252813 8 8 0 -1.914703 2.223503 0.063993 9 8 0 -1.914798 -2.223460 0.064008 10 6 0 1.763022 1.409285 0.562168 11 6 0 1.035414 0.724373 1.459190 12 6 0 1.035364 -0.724252 1.459260 13 6 0 1.762930 -1.409301 0.562308 14 1 0 1.764754 2.510812 0.547649 15 1 0 0.414155 1.231978 2.213341 16 1 0 0.414064 -1.231741 2.213456 17 1 0 1.764585 -2.510829 0.547896 18 6 0 2.626070 0.760909 -0.453789 19 1 0 3.678965 1.126686 -0.296972 20 1 0 2.311757 1.129007 -1.470066 21 6 0 2.626034 -0.761083 -0.453701 22 1 0 3.678907 -1.126891 -0.296811 23 1 0 2.311733 -1.129283 -1.469944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496876 0.000000 3 C 2.303930 1.349465 0.000000 4 C 2.273089 2.303930 1.496876 0.000000 5 H 2.267839 1.090224 2.216908 3.379269 0.000000 6 H 3.379269 2.216908 1.090224 2.267839 2.761162 7 O 1.409574 2.356192 2.356192 1.409574 3.382908 8 O 1.217164 2.507079 3.505206 3.404384 2.926254 9 O 3.404384 3.505206 2.507079 1.217164 4.565276 10 C 3.448731 3.140664 3.696955 4.277949 3.108082 11 C 3.182681 3.278530 3.564251 3.663707 3.663999 12 C 3.663627 3.564219 3.278573 3.182726 4.174315 13 C 4.277896 3.696951 3.140698 3.448726 4.176486 14 H 3.700438 3.556269 4.407232 5.010796 3.296824 15 H 3.229860 3.781246 4.197963 4.004108 4.228066 16 H 4.003992 4.197920 3.781295 3.229912 4.967841 17 H 5.010729 4.407234 3.556304 3.700402 4.973439 18 C 4.196811 3.345423 3.639463 4.590512 3.113240 19 H 5.231742 4.424486 4.755752 5.700323 4.066668 20 H 4.024200 2.932510 3.412758 4.618136 2.392141 21 C 4.590515 3.639491 3.345442 4.196803 3.727600 22 H 5.700320 4.755783 4.424514 5.231734 4.770822 23 H 4.618191 3.412844 2.932549 4.024189 3.458086 6 7 8 9 10 6 H 0.000000 7 O 3.382908 0.000000 8 O 4.565276 2.242010 0.000000 9 O 2.926254 2.242010 4.446963 0.000000 10 C 4.176480 4.153426 3.799578 5.193396 0.000000 11 C 4.174361 3.465681 3.591261 4.397727 1.342820 12 C 3.664087 3.465645 4.397604 3.591351 2.426158 13 C 3.108167 4.153373 5.193319 3.799584 2.818586 14 H 4.973414 4.644750 3.722213 6.015508 1.101624 15 H 4.967899 3.441366 3.320602 4.688679 2.139452 16 H 4.228176 3.441298 4.688502 3.320728 3.394327 17 H 3.296933 4.644662 6.015415 3.722175 3.920140 18 C 3.727553 4.869812 4.798531 5.458393 1.482367 19 H 4.770768 5.944410 5.711604 6.530234 2.118683 20 H 3.457957 4.897719 4.627551 5.608581 2.123591 21 C 3.113271 4.869799 5.458393 4.798513 2.547013 22 H 4.066719 5.944388 6.530222 5.711584 3.292514 23 H 2.392172 4.897730 5.608644 4.627504 3.297709 11 12 13 14 15 11 C 0.000000 12 C 1.448626 0.000000 13 C 2.426158 1.342820 0.000000 14 H 2.134058 3.439285 3.920140 0.000000 15 H 1.101077 2.186636 3.394327 2.496810 0.000000 16 H 2.186636 1.101077 2.139452 4.313464 2.463719 17 H 3.439285 2.134058 1.101624 5.021640 4.313464 18 C 2.488174 2.897552 2.547013 2.192465 3.496864 19 H 3.199112 3.674091 3.292534 2.508663 4.119677 20 H 3.220763 3.693873 3.297690 2.505947 4.144753 21 C 2.897551 2.488173 1.482367 3.528427 3.997226 22 H 3.674068 3.199098 2.118682 4.196425 4.745918 23 H 3.693894 3.220776 2.123592 4.197637 4.768956 16 17 18 19 20 16 H 0.000000 17 H 2.496810 0.000000 18 C 3.997226 3.528427 0.000000 19 H 4.745945 4.196447 1.125598 0.000000 20 H 4.768931 4.197615 1.125658 1.801502 0.000000 21 C 3.496864 2.192465 1.521992 2.167233 2.168918 22 H 4.119664 2.508674 2.167233 2.253577 2.886988 23 H 4.144765 2.505936 2.168918 2.886967 2.258290 21 22 23 21 C 0.000000 22 H 1.125598 0.000000 23 H 1.125658 1.801502 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720811 0.7182512 0.5806334 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8626058522 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.870454997428E-01 A.U. after 11 cycles Convg = 0.6001D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.29D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.49D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.35D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.14D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935072 -0.000000528 -0.000550856 2 6 -0.001890442 0.000004408 -0.001421309 3 6 -0.001890455 -0.000004339 -0.001421332 4 6 -0.000935057 0.000000546 -0.000550858 5 1 -0.000209620 -0.000005579 -0.000157771 6 1 -0.000209623 0.000005588 -0.000157774 7 8 -0.000532774 -0.000000005 -0.000070689 8 8 -0.000687022 -0.000024441 -0.000227503 9 8 -0.000686925 0.000024443 -0.000227462 10 6 0.001395872 0.000006156 0.000878801 11 6 0.001392541 -0.000002520 0.000872889 12 6 0.001392561 0.000002512 0.000872914 13 6 0.001395897 -0.000006179 0.000878843 14 1 0.000139688 -0.000001942 0.000092471 15 1 0.000133030 -0.000001031 0.000085926 16 1 0.000133034 0.000001031 0.000085930 17 1 0.000139692 0.000001941 0.000092478 18 6 0.000840633 0.000004484 0.000425948 19 1 0.000070485 0.000000292 -0.000023388 20 1 0.000016227 -0.000004534 0.000060099 21 6 0.000840625 -0.000004537 0.000425939 22 1 0.000070485 -0.000000304 -0.000023394 23 1 0.000016222 0.000004537 0.000060099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890455 RMS 0.000634332 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 7.76367 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559264 1.136544 -0.350881 2 6 0 -0.597758 0.674684 -1.401111 3 6 0 -0.597786 -0.674707 -1.401105 4 6 0 -1.559311 -1.136519 -0.350873 5 1 0 -0.026689 1.380447 -2.004755 6 1 0 -0.026746 -1.380497 -2.004744 7 8 0 -2.134691 0.000027 0.252487 8 8 0 -1.918473 2.223438 0.062717 9 8 0 -1.918567 -2.223395 0.062732 10 6 0 1.772936 1.409313 0.568476 11 6 0 1.045583 0.724372 1.465581 12 6 0 1.045532 -0.724251 1.465652 13 6 0 1.772844 -1.409329 0.568617 14 1 0 1.776446 2.510838 0.555406 15 1 0 0.425789 1.231916 2.220951 16 1 0 0.425699 -1.231678 2.221066 17 1 0 1.776278 -2.510856 0.555653 18 6 0 2.632045 0.760903 -0.450747 19 1 0 3.685549 1.126843 -0.298782 20 1 0 2.312834 1.128812 -1.465615 21 6 0 2.632009 -0.761077 -0.450659 22 1 0 3.685491 -1.127049 -0.298622 23 1 0 2.312809 -1.129088 -1.465494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496927 0.000000 3 C 2.303919 1.349390 0.000000 4 C 2.273063 2.303918 1.496927 0.000000 5 H 2.267944 1.090232 2.216799 3.379256 0.000000 6 H 3.379256 2.216799 1.090232 2.267945 2.760944 7 O 1.409553 2.356207 2.356207 1.409553 3.382953 8 O 1.217142 2.507134 3.505173 3.404316 2.926418 9 O 3.404316 3.505173 2.507134 1.217142 4.565236 10 C 3.467445 3.168461 3.720579 4.293057 3.140223 11 C 3.202288 3.304688 3.588311 3.680746 3.690994 12 C 3.680667 3.588279 3.304731 3.202333 4.197991 13 C 4.293005 3.720577 3.168495 3.467440 4.200406 14 H 3.719812 3.582774 4.428613 5.025120 3.329190 15 H 3.250208 3.804930 4.219266 4.020496 4.252457 16 H 4.020381 4.219224 3.804979 3.250260 4.988528 17 H 5.025054 4.428615 3.582809 3.719777 4.994859 18 C 4.209293 3.367826 3.660049 4.601918 3.141280 19 H 5.245080 4.445930 4.775736 5.712624 4.093333 20 H 4.029371 2.946513 3.424696 4.622541 2.413992 21 C 4.601922 3.660077 3.367845 4.209285 3.751002 22 H 5.712621 4.775767 4.445959 5.245071 4.793612 23 H 4.622596 3.424782 2.946552 4.029361 3.473013 6 7 8 9 10 6 H 0.000000 7 O 3.382953 0.000000 8 O 4.565236 2.241946 0.000000 9 O 2.926418 2.241946 4.446834 0.000000 10 C 4.200400 4.165991 3.813803 5.203801 0.000000 11 C 4.198038 3.480002 3.605670 4.409479 1.342753 12 C 3.691082 3.479966 4.409356 3.605760 2.426136 13 C 3.140309 4.165939 5.203725 3.813809 2.818643 14 H 4.994833 4.657567 3.738685 6.025680 1.101608 15 H 4.988586 3.456655 3.337163 4.700329 2.139380 16 H 4.252567 3.456587 4.700153 3.337288 3.394251 17 H 3.329299 4.657479 6.025588 3.738647 3.920192 18 C 3.750956 4.878036 4.807272 5.466056 1.482336 19 H 4.793557 5.953889 5.721736 6.539182 2.118965 20 H 3.472884 4.899643 4.630115 5.610516 2.123134 21 C 3.141311 4.878024 5.466056 4.807253 2.547005 22 H 4.093384 5.953868 6.539170 5.721715 3.292850 23 H 2.414024 4.899654 5.610580 4.630067 3.297268 11 12 13 14 15 11 C 0.000000 12 C 1.448622 0.000000 13 C 2.426136 1.342753 0.000000 14 H 2.134021 3.439271 3.920192 0.000000 15 H 1.101058 2.186583 3.394251 2.496789 0.000000 16 H 2.186583 1.101058 2.139380 4.313395 2.463594 17 H 3.439271 2.134021 1.101608 5.021694 4.313395 18 C 2.488073 2.897462 2.547006 2.192411 3.496767 19 H 3.200684 3.675522 3.292870 2.507938 4.121423 20 H 3.218915 3.692184 3.297249 2.506439 4.142745 21 C 2.897461 2.488073 1.482336 3.528397 3.997114 22 H 3.675499 3.200670 2.118964 4.196194 4.747486 23 H 3.692205 3.218928 2.123136 4.197711 4.767080 16 17 18 19 20 16 H 0.000000 17 H 2.496790 0.000000 18 C 3.997115 3.528397 0.000000 19 H 4.747513 4.196216 1.125556 0.000000 20 H 4.767055 4.197690 1.125705 1.801625 0.000000 21 C 3.496767 2.192411 1.521980 2.167315 2.168799 22 H 4.121410 2.507948 2.167315 2.253892 2.887035 23 H 4.142757 2.506428 2.168799 2.887015 2.257900 21 22 23 21 C 0.000000 22 H 1.125556 0.000000 23 H 1.125705 1.801625 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692560 0.7128468 0.5777974 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2939244022 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.874478050754E-01 A.U. after 11 cycles Convg = 0.5997D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.74D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.75D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893895 -0.000001015 -0.000530103 2 6 -0.001800425 0.000004550 -0.001343697 3 6 -0.001800429 -0.000004488 -0.001343709 4 6 -0.000893880 0.000001032 -0.000530100 5 1 -0.000200350 -0.000005385 -0.000148808 6 1 -0.000200351 0.000005393 -0.000148810 7 8 -0.000506931 -0.000000005 -0.000078558 8 8 -0.000672484 -0.000021549 -0.000245678 9 8 -0.000672396 0.000021548 -0.000245640 10 6 0.001315566 0.000003846 0.000827674 11 6 0.001373093 -0.000002338 0.000873466 12 6 0.001373104 0.000002332 0.000873486 13 6 0.001315586 -0.000003867 0.000827708 14 1 0.000128863 -0.000001551 0.000084671 15 1 0.000133186 -0.000001015 0.000086957 16 1 0.000133187 0.000001015 0.000086959 17 1 0.000128865 0.000001549 0.000084676 18 6 0.000787670 0.000004206 0.000399539 19 1 0.000065879 0.000000046 -0.000021223 20 1 0.000016298 -0.000003922 0.000056442 21 6 0.000787669 -0.000004252 0.000399533 22 1 0.000065880 -0.000000056 -0.000021227 23 1 0.000016295 0.000003924 0.000056441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800429 RMS 0.000607576 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02250 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565992 1.136532 -0.354840 2 6 0 -0.611176 0.674650 -1.411211 3 6 0 -0.611204 -0.674673 -1.411205 4 6 0 -1.566040 -1.136507 -0.354832 5 1 0 -0.043917 1.380357 -2.018513 6 1 0 -0.043973 -1.380407 -2.018502 7 8 0 -2.137621 0.000027 0.252103 8 8 0 -1.922328 2.223383 0.061288 9 8 0 -1.922421 -2.223340 0.061303 10 6 0 1.782706 1.409332 0.574688 11 6 0 1.056041 0.724368 1.472244 12 6 0 1.055990 -0.724247 1.472314 13 6 0 1.782614 -1.409348 0.574830 14 1 0 1.787733 2.510850 0.562841 15 1 0 0.437910 1.231859 2.228983 16 1 0 0.437819 -1.231622 2.229098 17 1 0 1.787564 -2.510868 0.563088 18 6 0 2.637898 0.760897 -0.447767 19 1 0 3.691984 1.126975 -0.300509 20 1 0 2.313975 1.128646 -1.461243 21 6 0 2.637862 -0.761071 -0.447679 22 1 0 3.691927 -1.127182 -0.300349 23 1 0 2.313950 -1.128921 -1.461122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496973 0.000000 3 C 2.303908 1.349323 0.000000 4 C 2.273038 2.303907 1.496972 0.000000 5 H 2.268033 1.090239 2.216706 3.379245 0.000000 6 H 3.379245 2.216705 1.090239 2.268033 2.760763 7 O 1.409533 2.356218 2.356218 1.409533 3.382988 8 O 1.217120 2.507178 3.505140 3.404255 2.926550 9 O 3.404255 3.505140 2.507178 1.217120 4.565199 10 C 3.486004 3.195970 3.744016 4.308063 3.172079 11 C 3.222293 3.331125 3.612658 3.698157 3.718281 12 C 3.698078 3.612627 3.331168 3.222338 4.221970 13 C 4.308011 3.744014 3.196005 3.486000 4.224227 14 H 3.738764 3.608777 4.449641 5.039159 3.361003 15 H 3.271216 3.829108 4.241046 4.037458 4.277316 16 H 4.037344 4.241004 3.829158 3.271268 5.009661 17 H 5.039093 4.449644 3.608813 3.738730 5.016036 18 C 4.221662 3.390006 3.680453 4.613227 3.169085 19 H 5.258266 4.467152 4.795519 5.724781 4.119793 20 H 4.034642 2.960595 3.436733 4.627048 2.435890 21 C 4.613231 3.680480 3.390025 4.221653 3.774277 22 H 5.724778 4.795551 4.467180 5.258257 4.816261 23 H 4.627103 3.436819 2.960634 4.034631 3.488079 6 7 8 9 10 6 H 0.000000 7 O 3.382988 0.000000 8 O 4.565199 2.241891 0.000000 9 O 2.926550 2.241891 4.446722 0.000000 10 C 4.224221 4.178417 3.827994 5.214196 0.000000 11 C 4.222016 3.494694 3.620569 4.421648 1.342693 12 C 3.718369 3.494659 4.421526 3.620658 2.426110 13 C 3.172165 4.178365 5.214120 3.828000 2.818680 14 H 5.016010 4.670031 3.754829 6.035672 1.101593 15 H 5.009718 3.472582 3.354510 4.712579 2.139314 16 H 4.277426 3.472515 4.712404 3.354635 3.394176 17 H 3.361113 4.669944 6.035580 3.754791 3.920220 18 C 3.774231 4.886135 4.815979 5.473694 1.482307 19 H 4.816206 5.963195 5.731798 6.548058 2.119207 20 H 3.487951 4.901637 4.632797 5.612576 2.122745 21 C 3.169116 4.886123 5.473695 4.815960 2.546994 22 H 4.119845 5.963173 6.548047 5.731777 3.293132 23 H 2.435922 4.901647 5.612639 4.632749 3.296888 11 12 13 14 15 11 C 0.000000 12 C 1.448616 0.000000 13 C 2.426110 1.342693 0.000000 14 H 2.133988 3.439250 3.920220 0.000000 15 H 1.101039 2.186532 3.394176 2.496771 0.000000 16 H 2.186532 1.101038 2.139314 4.313325 2.463481 17 H 3.439250 2.133988 1.101593 5.021717 4.313325 18 C 2.487981 2.897378 2.546994 2.192360 3.496676 19 H 3.202022 3.676736 3.293151 2.507321 4.122903 20 H 3.217326 3.690731 3.296870 2.506858 4.141019 21 C 2.897377 2.487981 1.482307 3.528362 3.997009 22 H 3.676714 3.202008 2.119205 4.195990 4.748813 23 H 3.690752 3.217339 2.122747 4.197768 4.765467 16 17 18 19 20 16 H 0.000000 17 H 2.496772 0.000000 18 C 3.997009 3.528362 0.000000 19 H 4.748840 4.196011 1.125521 0.000000 20 H 4.765442 4.197747 1.125743 1.801726 0.000000 21 C 3.496676 2.192360 1.521968 2.167383 2.168696 22 H 4.122891 2.507331 2.167384 2.254156 2.887072 23 H 4.141030 2.506847 2.168696 2.887051 2.257567 21 22 23 21 C 0.000000 22 H 1.125521 0.000000 23 H 1.125743 1.801726 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664425 0.7074850 0.5749634 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7279946881 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.878329080638E-01 A.U. after 11 cycles Convg = 0.5283D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.48D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.73D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854486 -0.000001449 -0.000509535 2 6 -0.001713506 0.000004616 -0.001269100 3 6 -0.001713509 -0.000004559 -0.001269109 4 6 -0.000854470 0.000001463 -0.000509531 5 1 -0.000191201 -0.000005193 -0.000140137 6 1 -0.000191202 0.000005200 -0.000140139 7 8 -0.000483055 -0.000000006 -0.000085519 8 8 -0.000658137 -0.000018924 -0.000260411 9 8 -0.000658060 0.000018924 -0.000260373 10 6 0.001241595 0.000001959 0.000780538 11 6 0.001349328 -0.000001999 0.000868198 12 6 0.001349335 0.000001995 0.000868211 13 6 0.001241607 -0.000001977 0.000780563 14 1 0.000119220 -0.000001245 0.000077757 15 1 0.000132617 -0.000001016 0.000087181 16 1 0.000132618 0.000001016 0.000087184 17 1 0.000119223 0.000001244 0.000077762 18 6 0.000738353 0.000003981 0.000374610 19 1 0.000061574 -0.000000173 -0.000019469 20 1 0.000016114 -0.000003402 0.000053091 21 6 0.000738356 -0.000004021 0.000374608 22 1 0.000061575 0.000000164 -0.000019471 23 1 0.000016112 0.000003403 0.000053090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713509 RMS 0.000581798 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28132 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572716 1.136520 -0.358815 2 6 0 -0.624516 0.674620 -1.421176 3 6 0 -0.624544 -0.674642 -1.421171 4 6 0 -1.572763 -1.136495 -0.358807 5 1 0 -0.061080 1.380283 -2.032087 6 1 0 -0.061136 -1.380333 -2.032076 7 8 0 -2.140544 0.000027 0.251663 8 8 0 -1.926269 2.223335 0.059713 9 8 0 -1.926362 -2.223292 0.059729 10 6 0 1.792352 1.409343 0.580813 11 6 0 1.066762 0.724364 1.479147 12 6 0 1.066712 -0.724243 1.479217 13 6 0 1.792260 -1.409359 0.580954 14 1 0 1.798661 2.510850 0.569989 15 1 0 0.450473 1.231808 2.237389 16 1 0 0.450382 -1.231571 2.237505 17 1 0 1.798493 -2.510868 0.570237 18 6 0 2.643636 0.760891 -0.444850 19 1 0 3.698281 1.127083 -0.302175 20 1 0 2.315162 1.128505 -1.456944 21 6 0 2.643600 -0.761066 -0.444762 22 1 0 3.698224 -1.127292 -0.302016 23 1 0 2.315137 -1.128780 -1.456823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497012 0.000000 3 C 2.303897 1.349263 0.000000 4 C 2.273015 2.303896 1.497012 0.000000 5 H 2.268106 1.090244 2.216626 3.379234 0.000000 6 H 3.379234 2.216625 1.090244 2.268106 2.760616 7 O 1.409514 2.356227 2.356227 1.409514 3.383016 8 O 1.217100 2.507212 3.505107 3.404200 2.926653 9 O 3.404200 3.505107 2.507211 1.217100 4.565164 10 C 3.504428 3.223202 3.767269 4.322982 3.203638 11 C 3.242657 3.357793 3.637249 3.715907 3.745801 12 C 3.715828 3.637218 3.357835 3.242702 4.246198 13 C 4.322930 3.767267 3.223236 3.504424 4.247935 14 H 3.757346 3.634318 4.470347 5.052949 3.392288 15 H 3.292817 3.853720 4.263247 4.054944 4.302575 16 H 4.054831 4.263205 3.853770 3.292870 5.031181 17 H 5.052883 4.470351 3.634355 3.757312 5.036979 18 C 4.233925 3.411960 3.700670 4.624445 3.196631 19 H 5.271310 4.488147 4.815100 5.736803 4.146022 20 H 4.039994 2.974727 3.448839 4.631640 2.457785 21 C 4.624450 3.700698 3.411980 4.233917 3.797403 22 H 5.736801 4.815132 4.488176 5.271302 4.838744 23 H 4.631696 3.448926 2.974767 4.039983 3.503246 6 7 8 9 10 6 H 0.000000 7 O 3.383016 0.000000 8 O 4.565164 2.241843 0.000000 9 O 2.926653 2.241843 4.446627 0.000000 10 C 4.247929 4.190726 3.842169 5.224595 0.000000 11 C 4.246244 3.509729 3.635923 4.434210 1.342640 12 C 3.745888 3.509694 4.434088 3.636013 2.426082 13 C 3.203724 4.190674 5.224520 3.842175 2.818703 14 H 5.036953 4.682191 3.770696 6.045516 1.101578 15 H 5.031238 3.489092 3.372580 4.725385 2.139253 16 H 4.302685 3.489026 4.725211 3.372704 3.394103 17 H 3.392398 4.682104 6.045425 3.770658 3.920230 18 C 3.797357 4.894121 4.824661 5.481316 1.482282 19 H 4.838689 5.972343 5.741802 6.556875 2.119412 20 H 3.503118 4.903684 4.635584 5.614745 2.122417 21 C 3.196663 4.894109 5.481317 4.824642 2.546979 22 H 4.146074 5.972322 6.556864 5.741781 3.293365 23 H 2.457818 4.903695 5.614809 4.635536 3.296564 11 12 13 14 15 11 C 0.000000 12 C 1.448606 0.000000 13 C 2.426081 1.342640 0.000000 14 H 2.133958 3.439225 3.920230 0.000000 15 H 1.101019 2.186483 3.394103 2.496755 0.000000 16 H 2.186483 1.101019 2.139253 4.313256 2.463379 17 H 3.439225 2.133959 1.101578 5.021718 4.313256 18 C 2.487896 2.897300 2.546979 2.192313 3.496589 19 H 3.203153 3.677761 3.293384 2.506798 4.124150 20 H 3.215970 3.689491 3.296546 2.507211 4.139545 21 C 2.897299 2.487896 1.482281 3.528325 3.996910 22 H 3.677739 3.203139 2.119410 4.195809 4.749929 23 H 3.689512 3.215983 2.122418 4.197812 4.764090 16 17 18 19 20 16 H 0.000000 17 H 2.496755 0.000000 18 C 3.996910 3.528325 0.000000 19 H 4.749955 4.195830 1.125491 0.000000 20 H 4.764065 4.197791 1.125775 1.801808 0.000000 21 C 3.496589 2.192313 1.521957 2.167439 2.168608 22 H 4.124138 2.506808 2.167439 2.254375 2.887099 23 H 4.139557 2.507201 2.168608 2.887078 2.257285 21 22 23 21 C 0.000000 22 H 1.125491 0.000000 23 H 1.125775 1.801808 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636476 0.7021668 0.5721306 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1651191091 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.882013580664E-01 A.U. after 11 cycles Convg = 0.5114D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.57D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816695 -0.000001829 -0.000489106 2 6 -0.001629454 0.000004614 -0.001197318 3 6 -0.001629452 -0.000004564 -0.001197322 4 6 -0.000816679 0.000001842 -0.000489097 5 1 -0.000182187 -0.000004997 -0.000131768 6 1 -0.000182187 0.000005003 -0.000131769 7 8 -0.000461096 -0.000000006 -0.000091676 8 8 -0.000643895 -0.000016559 -0.000271911 9 8 -0.000643824 0.000016557 -0.000271876 10 6 0.001173166 0.000000402 0.000736779 11 6 0.001321701 -0.000001567 0.000857685 12 6 0.001321703 0.000001563 0.000857695 13 6 0.001173172 -0.000000418 0.000736798 14 1 0.000110612 -0.000001013 0.000071616 15 1 0.000131386 -0.000001028 0.000086685 16 1 0.000131386 0.000001029 0.000086686 17 1 0.000110613 0.000001011 0.000071620 18 6 0.000692552 0.000003799 0.000351163 19 1 0.000057559 -0.000000362 -0.000018036 20 1 0.000015749 -0.000002959 0.000050012 21 6 0.000692560 -0.000003834 0.000351164 22 1 0.000057561 0.000000354 -0.000018036 23 1 0.000015750 0.000002960 0.000050011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629454 RMS 0.000556854 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54015 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579437 1.136508 -0.362802 2 6 0 -0.637776 0.674593 -1.431004 3 6 0 -0.637803 -0.674615 -1.430999 4 6 0 -1.579484 -1.136483 -0.362793 5 1 0 -0.078163 1.380224 -2.045463 6 1 0 -0.078219 -1.380273 -2.045453 7 8 0 -2.143467 0.000027 0.251165 8 8 0 -1.930299 2.223295 0.058003 9 8 0 -1.930392 -2.223252 0.058018 10 6 0 1.801889 1.409348 0.586858 11 6 0 1.077725 0.724358 1.486262 12 6 0 1.077675 -0.724237 1.486332 13 6 0 1.801797 -1.409365 0.587000 14 1 0 1.809279 2.510842 0.576884 15 1 0 0.463437 1.231762 2.246125 16 1 0 0.463347 -1.231524 2.246241 17 1 0 1.809111 -2.510860 0.577132 18 6 0 2.649268 0.760886 -0.441992 19 1 0 3.704452 1.127172 -0.303800 20 1 0 2.316382 1.128387 -1.452712 21 6 0 2.649232 -0.761060 -0.441904 22 1 0 3.704396 -1.127381 -0.303640 23 1 0 2.316357 -1.128663 -1.452590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497047 0.000000 3 C 2.303885 1.349208 0.000000 4 C 2.272992 2.303885 1.497047 0.000000 5 H 2.268165 1.090248 2.216558 3.379225 0.000000 6 H 3.379225 2.216557 1.090248 2.268165 2.760498 7 O 1.409495 2.356235 2.356235 1.409495 3.383036 8 O 1.217080 2.507236 3.505075 3.404152 2.926729 9 O 3.404152 3.505075 2.507236 1.217080 4.565132 10 C 3.522736 3.250169 3.790350 4.337832 3.234898 11 C 3.263344 3.384651 3.662045 3.733965 3.773502 12 C 3.733887 3.662014 3.384693 3.263389 4.270632 13 C 4.337781 3.790348 3.250204 3.522732 4.271524 14 H 3.775606 3.659440 4.490762 5.066527 3.423075 15 H 3.314952 3.878710 4.285819 4.072907 4.328176 16 H 4.072794 4.285777 3.878759 3.315004 5.053038 17 H 5.066461 4.490766 3.659477 3.775573 5.057702 18 C 4.246094 3.433693 3.720703 4.635583 3.223908 19 H 5.284227 4.508920 4.834480 5.748705 4.172003 20 H 4.045415 2.988887 3.460997 4.636306 2.479641 21 C 4.635588 3.720731 3.433713 4.246086 3.820365 22 H 5.748703 4.834513 4.508950 5.284219 4.861047 23 H 4.636362 3.461083 2.988928 4.045405 3.518485 6 7 8 9 10 6 H 0.000000 7 O 3.383036 0.000000 8 O 4.565132 2.241802 0.000000 9 O 2.926729 2.241802 4.446547 0.000000 10 C 4.271517 4.202942 3.856349 5.235015 0.000000 11 C 4.270677 3.525082 3.651704 4.447140 1.342591 12 C 3.773590 3.525047 4.447019 3.651793 2.426051 13 C 3.234983 4.202890 5.234940 3.856355 2.818713 14 H 5.057676 4.694091 3.786339 6.055246 1.101564 15 H 5.053094 3.506136 3.391311 4.738708 2.139196 16 H 4.328286 3.506070 4.738534 3.391434 3.394032 17 H 3.423185 4.694005 6.055155 3.786301 3.920227 18 C 3.820319 4.902008 4.833329 5.488932 1.482258 19 H 4.860992 5.981355 5.751766 6.565647 2.119585 20 H 3.518357 4.905777 4.638467 5.617017 2.122142 21 C 3.223940 4.901996 5.488933 4.833310 2.546962 22 H 4.172055 5.981334 6.565638 5.751744 3.293556 23 H 2.479675 4.905788 5.617081 4.638420 3.296290 11 12 13 14 15 11 C 0.000000 12 C 1.448595 0.000000 13 C 2.426051 1.342591 0.000000 14 H 2.133932 3.439197 3.920227 0.000000 15 H 1.101000 2.186437 3.394032 2.496739 0.000000 16 H 2.186436 1.101000 2.139196 4.313188 2.463286 17 H 3.439197 2.133932 1.101564 5.021703 4.313189 18 C 2.487819 2.897228 2.546962 2.192268 3.496507 19 H 3.204103 3.678620 3.293575 2.506358 4.125196 20 H 3.214821 3.688440 3.296272 2.507508 4.138295 21 C 2.897227 2.487819 1.482258 3.528285 3.996817 22 H 3.678598 3.204089 2.119584 4.195648 4.750860 23 H 3.688461 3.214834 2.122144 4.197844 4.762921 16 17 18 19 20 16 H 0.000000 17 H 2.496739 0.000000 18 C 3.996817 3.528286 0.000000 19 H 4.750887 4.195669 1.125467 0.000000 20 H 4.762896 4.197823 1.125800 1.801871 0.000000 21 C 3.496506 2.192268 1.521946 2.167483 2.168533 22 H 4.125184 2.506368 2.167484 2.254553 2.887116 23 H 4.138307 2.507497 2.168532 2.887095 2.257050 21 22 23 21 C 0.000000 22 H 1.125468 0.000000 23 H 1.125800 1.801871 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608778 0.6968920 0.5692977 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6054463169 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.885536751670E-01 A.U. after 11 cycles Convg = 0.5389D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.19D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.97D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780380 -0.000002173 -0.000468785 2 6 -0.001548080 0.000004571 -0.001128166 3 6 -0.001548079 -0.000004526 -0.001128167 4 6 -0.000780364 0.000002183 -0.000468777 5 1 -0.000173328 -0.000004803 -0.000123701 6 1 -0.000173327 0.000004808 -0.000123701 7 8 -0.000440967 -0.000000005 -0.000097103 8 8 -0.000629642 -0.000014433 -0.000280421 9 8 -0.000629577 0.000014432 -0.000280385 10 6 0.001109602 -0.000000895 0.000695908 11 6 0.001290619 -0.000001059 0.000842499 12 6 0.001290615 0.000001057 0.000842501 13 6 0.001109604 0.000000881 0.000695920 14 1 0.000102889 -0.000000840 0.000066133 15 1 0.000129560 -0.000001047 0.000085555 16 1 0.000129560 0.000001048 0.000085556 17 1 0.000102889 0.000000839 0.000066135 18 6 0.000650102 0.000003653 0.000329159 19 1 0.000053815 -0.000000525 -0.000016839 20 1 0.000015278 -0.000002584 0.000047178 21 6 0.000650114 -0.000003684 0.000329163 22 1 0.000053818 0.000000519 -0.000016838 23 1 0.000015279 0.000002585 0.000047176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548080 RMS 0.000532627 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.79897 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586159 1.136497 -0.366797 2 6 0 -0.650951 0.674569 -1.440691 3 6 0 -0.650978 -0.674590 -1.440685 4 6 0 -1.586206 -1.136472 -0.366789 5 1 0 -0.095152 1.380179 -2.058632 6 1 0 -0.095209 -1.380227 -2.058621 7 8 0 -2.146398 0.000027 0.250610 8 8 0 -1.934421 2.223262 0.056164 9 8 0 -1.934513 -2.223219 0.056179 10 6 0 1.811337 1.409349 0.592832 11 6 0 1.088908 0.724351 1.493560 12 6 0 1.088858 -0.724230 1.493631 13 6 0 1.811245 -1.409365 0.592974 14 1 0 1.819628 2.510829 0.583555 15 1 0 0.476765 1.231720 2.255149 16 1 0 0.476674 -1.231482 2.255264 17 1 0 1.819459 -2.510847 0.583803 18 6 0 2.654806 0.760880 -0.439191 19 1 0 3.710510 1.127242 -0.305395 20 1 0 2.317625 1.128291 -1.448540 21 6 0 2.654770 -0.761055 -0.439103 22 1 0 3.710454 -1.127452 -0.305235 23 1 0 2.317601 -1.128566 -1.448419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497077 0.000000 3 C 2.303874 1.349159 0.000000 4 C 2.272969 2.303874 1.497077 0.000000 5 H 2.268212 1.090251 2.216500 3.379216 0.000000 6 H 3.379216 2.216500 1.090251 2.268212 2.760406 7 O 1.409477 2.356240 2.356240 1.409477 3.383049 8 O 1.217062 2.507253 3.505043 3.404108 2.926783 9 O 3.404108 3.505043 2.507253 1.217062 4.565101 10 C 3.540948 3.276885 3.813265 4.352628 3.265856 11 C 3.284323 3.411659 3.687010 3.752306 3.801339 12 C 3.752228 3.686979 3.411701 3.284367 4.295228 13 C 4.352577 3.813264 3.276921 3.540944 4.294988 14 H 3.793591 3.684179 4.510913 5.079927 3.453390 15 H 3.337562 3.904022 4.308713 4.091300 4.354059 16 H 4.091187 4.308672 3.904071 3.337613 5.075180 17 H 5.079862 4.510917 3.684217 3.793558 5.078216 18 C 4.258182 3.455210 3.740558 4.646651 3.250906 19 H 5.297033 4.529476 4.853665 5.760501 4.197723 20 H 4.050897 3.003060 3.473190 4.641038 2.501431 21 C 4.646656 3.740586 3.455231 4.258174 3.843154 22 H 5.760500 4.853698 4.529505 5.297025 4.883159 23 H 4.641094 3.473277 3.003101 4.050888 3.533771 6 7 8 9 10 6 H 0.000000 7 O 3.383049 0.000000 8 O 4.565101 2.241767 0.000000 9 O 2.926783 2.241767 4.446481 0.000000 10 C 4.294980 4.215088 3.870552 5.245468 0.000000 11 C 4.295274 3.540731 3.667882 4.460416 1.342548 12 C 3.801426 3.540696 4.460295 3.667970 2.426020 13 C 3.265941 4.215037 5.245394 3.870557 2.818714 14 H 5.078189 4.705777 3.801804 6.064891 1.101550 15 H 5.075237 3.523666 3.410646 4.752508 2.139143 16 H 4.354168 3.523600 4.752334 3.410768 3.393964 17 H 3.453500 4.705691 6.064800 3.801766 3.920214 18 C 3.843108 4.909815 4.841997 5.496552 1.482236 19 H 4.883103 5.990253 5.761704 6.574391 2.119730 20 H 3.533642 4.907911 4.641443 5.619384 2.121915 21 C 3.250938 4.909803 5.496554 4.841978 2.546944 22 H 4.197776 5.990232 6.574382 5.761682 3.293710 23 H 2.501465 4.907922 5.619449 4.641396 3.296061 11 12 13 14 15 11 C 0.000000 12 C 1.448582 0.000000 13 C 2.426020 1.342548 0.000000 14 H 2.133908 3.439167 3.920214 0.000000 15 H 1.100981 2.186392 3.393964 2.496723 0.000000 16 H 2.186392 1.100981 2.139143 4.313123 2.463202 17 H 3.439167 2.133908 1.101550 5.021676 4.313123 18 C 2.487749 2.897161 2.546944 2.192225 3.496429 19 H 3.204896 3.679335 3.293729 2.505989 4.126065 20 H 3.213856 3.687556 3.296043 2.507753 4.137243 21 C 2.897161 2.487749 1.482236 3.528245 3.996730 22 H 3.679312 3.204882 2.119728 4.195504 4.751631 23 H 3.687578 3.213869 2.121917 4.197867 4.761937 16 17 18 19 20 16 H 0.000000 17 H 2.496724 0.000000 18 C 3.996730 3.528246 0.000000 19 H 4.751658 4.195526 1.125448 0.000000 20 H 4.761911 4.197846 1.125819 1.801918 0.000000 21 C 3.496429 2.192225 1.521935 2.167517 2.168469 22 H 4.126053 2.505999 2.167518 2.254694 2.887125 23 H 4.137254 2.507743 2.168468 2.887104 2.256856 21 22 23 21 C 0.000000 22 H 1.125448 0.000000 23 H 1.125819 1.801918 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581392 0.6916598 0.5664633 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0490984928 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.888902910534E-01 A.U. after 11 cycles Convg = 0.5010D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.41D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=7.57D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745410 -0.000002462 -0.000448595 2 6 -0.001469254 0.000004486 -0.001061532 3 6 -0.001469250 -0.000004446 -0.001061530 4 6 -0.000745393 0.000002472 -0.000448582 5 1 -0.000164640 -0.000004610 -0.000115934 6 1 -0.000164639 0.000004615 -0.000115934 7 8 -0.000422552 -0.000000005 -0.000101840 8 8 -0.000615301 -0.000012552 -0.000286145 9 8 -0.000615240 0.000012549 -0.000286109 10 6 0.001050293 -0.000001980 0.000657483 11 6 0.001256485 -0.000000520 0.000823213 12 6 0.001256478 0.000000518 0.000823214 13 6 0.001050289 0.000001968 0.000657488 14 1 0.000095931 -0.000000714 0.000061209 15 1 0.000127200 -0.000001071 0.000083872 16 1 0.000127199 0.000001071 0.000083872 17 1 0.000095930 0.000000713 0.000061210 18 6 0.000610840 0.000003537 0.000308573 19 1 0.000050332 -0.000000664 -0.000015817 20 1 0.000014755 -0.000002267 0.000044559 21 6 0.000610854 -0.000003564 0.000308580 22 1 0.000050335 0.000000659 -0.000015814 23 1 0.000014758 0.000002267 0.000044558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469254 RMS 0.000509031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 9.05777 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592884 1.136487 -0.370798 2 6 0 -0.664040 0.674547 -1.450233 3 6 0 -0.664067 -0.674568 -1.450227 4 6 0 -1.592931 -1.136461 -0.370789 5 1 0 -0.112037 1.380144 -2.071584 6 1 0 -0.112094 -1.380193 -2.071573 7 8 0 -2.149343 0.000027 0.249997 8 8 0 -1.938637 2.223235 0.054206 9 8 0 -1.938729 -2.223192 0.054222 10 6 0 1.820710 1.409345 0.598741 11 6 0 1.100292 0.724344 1.501016 12 6 0 1.100242 -0.724223 1.501087 13 6 0 1.820618 -1.409362 0.598882 14 1 0 1.829746 2.510811 0.590028 15 1 0 0.490419 1.231682 2.264417 16 1 0 0.490328 -1.231444 2.264533 17 1 0 1.829578 -2.510829 0.590276 18 6 0 2.660261 0.760875 -0.436442 19 1 0 3.716468 1.127296 -0.306972 20 1 0 2.318888 1.128212 -1.444423 21 6 0 2.660226 -0.761050 -0.436354 22 1 0 3.716412 -1.127506 -0.306811 23 1 0 2.318864 -1.128487 -1.444302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497104 0.000000 3 C 2.303863 1.349114 0.000000 4 C 2.272948 2.303863 1.497103 0.000000 5 H 2.268248 1.090253 2.216453 3.379209 0.000000 6 H 3.379209 2.216453 1.090253 2.268248 2.760337 7 O 1.409459 2.356243 2.356243 1.409459 3.383057 8 O 1.217044 2.507263 3.505012 3.404070 2.926816 9 O 3.404070 3.505012 2.507263 1.217044 4.565073 10 C 3.559084 3.303363 3.836025 4.367387 3.296513 11 C 3.305563 3.438781 3.712110 3.770902 3.829267 12 C 3.770825 3.712079 3.438823 3.305607 4.319949 13 C 4.367336 3.836023 3.303398 3.559081 4.318321 14 H 3.811345 3.708571 4.530826 5.093180 3.483261 15 H 3.360591 3.929606 4.331883 4.110081 4.380172 16 H 4.109968 4.331842 3.929655 3.360642 5.097563 17 H 5.093115 4.530830 3.708608 3.811312 5.098533 18 C 4.270203 3.476522 3.760241 4.657664 3.277625 19 H 5.309743 4.549822 4.872662 5.772208 4.223179 20 H 4.056440 3.017235 3.485409 4.645833 2.523133 21 C 4.657669 3.760270 3.476542 4.270196 3.865764 22 H 5.772207 4.872696 4.549852 5.309735 4.905074 23 H 4.645890 3.485496 3.017277 4.056431 3.549084 6 7 8 9 10 6 H 0.000000 7 O 3.383057 0.000000 8 O 4.565073 2.241738 0.000000 9 O 2.926816 2.241738 4.446428 0.000000 10 C 4.318313 4.227189 3.884795 5.255970 0.000000 11 C 4.319994 3.556658 3.684430 4.474018 1.342509 12 C 3.829354 3.556623 4.473898 3.684518 2.425988 13 C 3.296598 4.227138 5.255895 3.884800 2.818707 14 H 5.098507 4.717289 3.817135 6.074478 1.101537 15 H 5.097620 3.541640 3.430529 4.766748 2.139093 16 H 4.380280 3.541574 4.766574 3.430651 3.393899 17 H 3.483370 4.717202 6.074387 3.817097 3.920194 18 C 3.865718 4.917558 4.850680 5.504191 1.482216 19 H 4.905018 5.999058 5.771633 6.583122 2.119850 20 H 3.548955 4.910087 4.644512 5.621846 2.121730 21 C 3.277657 4.917547 5.504193 4.850661 2.546924 22 H 4.223232 5.999037 6.583113 5.771611 3.293831 23 H 2.523169 4.910099 5.621911 4.644465 3.295873 11 12 13 14 15 11 C 0.000000 12 C 1.448568 0.000000 13 C 2.425988 1.342509 0.000000 14 H 2.133885 3.439135 3.920194 0.000000 15 H 1.100963 2.186349 3.393899 2.496708 0.000000 16 H 2.186349 1.100963 2.139093 4.313060 2.463126 17 H 3.439135 2.133885 1.101537 5.021640 4.313060 18 C 2.487686 2.897100 2.546924 2.192184 3.496357 19 H 3.205552 3.679923 3.293851 2.505682 4.126782 20 H 3.213051 3.686820 3.295854 2.507953 4.136364 21 C 2.897100 2.487686 1.482216 3.528205 3.996649 22 H 3.679901 3.205538 2.119848 4.195376 4.752264 23 H 3.686842 3.213064 2.121731 4.197883 4.761114 16 17 18 19 20 16 H 0.000000 17 H 2.496708 0.000000 18 C 3.996650 3.528205 0.000000 19 H 4.752291 4.195398 1.125433 0.000000 20 H 4.761089 4.197862 1.125832 1.801950 0.000000 21 C 3.496357 2.192184 1.521924 2.167542 2.168415 22 H 4.126770 2.505692 2.167542 2.254802 2.887126 23 H 4.136375 2.507943 2.168415 2.887105 2.256699 21 22 23 21 C 0.000000 22 H 1.125434 0.000000 23 H 1.125832 1.801950 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554376 0.6864693 0.5636257 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4961355912 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.892115982861E-01 A.U. after 11 cycles Convg = 0.4915D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711707 -0.000002714 -0.000428529 2 6 -0.001392887 0.000004372 -0.000997339 3 6 -0.001392881 -0.000004336 -0.000997335 4 6 -0.000711689 0.000002722 -0.000428518 5 1 -0.000156137 -0.000004421 -0.000108466 6 1 -0.000156136 0.000004425 -0.000108466 7 8 -0.000405707 -0.000000004 -0.000105934 8 8 -0.000600774 -0.000010885 -0.000289319 9 8 -0.000600718 0.000010883 -0.000289281 10 6 0.000994720 -0.000002891 0.000621153 11 6 0.001219685 0.000000019 0.000800384 12 6 0.001219674 -0.000000020 0.000800380 13 6 0.000994710 0.000002880 0.000621153 14 1 0.000089629 -0.000000624 0.000056761 15 1 0.000124367 -0.000001096 0.000081715 16 1 0.000124365 0.000001096 0.000081714 17 1 0.000089627 0.000000623 0.000056762 18 6 0.000574595 0.000003440 0.000289356 19 1 0.000047095 -0.000000779 -0.000014909 20 1 0.000014225 -0.000001999 0.000042132 21 6 0.000574614 -0.000003463 0.000289364 22 1 0.000047099 0.000000774 -0.000014905 23 1 0.000014229 0.000001999 0.000042130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392887 RMS 0.000486008 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 9.31656 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599616 1.136477 -0.374801 2 6 0 -0.677043 0.674527 -1.459628 3 6 0 -0.677071 -0.674547 -1.459623 4 6 0 -1.599663 -1.136451 -0.374793 5 1 0 -0.128810 1.380120 -2.084314 6 1 0 -0.128866 -1.380168 -2.084303 7 8 0 -2.152313 0.000026 0.249325 8 8 0 -1.942951 2.223215 0.052136 9 8 0 -1.943043 -2.223172 0.052152 10 6 0 1.830025 1.409339 0.604589 11 6 0 1.111860 0.724337 1.508605 12 6 0 1.111809 -0.724216 1.508675 13 6 0 1.829933 -1.409356 0.604731 14 1 0 1.839670 2.510791 0.596326 15 1 0 0.504367 1.231648 2.273893 16 1 0 0.504276 -1.231410 2.274009 17 1 0 1.839501 -2.510809 0.596574 18 6 0 2.665647 0.760869 -0.433741 19 1 0 3.722340 1.127336 -0.308535 20 1 0 2.320171 1.128149 -1.440353 21 6 0 2.665612 -0.761045 -0.433652 22 1 0 3.722284 -1.127546 -0.308374 23 1 0 2.320147 -1.128425 -1.440232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497127 0.000000 3 C 2.303853 1.349074 0.000000 4 C 2.272928 2.303852 1.497126 0.000000 5 H 2.268274 1.090254 2.216414 3.379202 0.000000 6 H 3.379202 2.216413 1.090254 2.268274 2.760288 7 O 1.409442 2.356245 2.356245 1.409442 3.383060 8 O 1.217026 2.507267 3.504981 3.404037 2.926830 9 O 3.404037 3.504981 2.507267 1.217026 4.565046 10 C 3.577163 3.329615 3.858637 4.382122 3.326874 11 C 3.327038 3.465986 3.737315 3.789733 3.857250 12 C 3.789656 3.737285 3.466028 3.327081 4.344760 13 C 4.382072 3.858636 3.329649 3.577159 4.341522 14 H 3.828905 3.732647 4.550526 5.106315 3.512714 15 H 3.383990 3.955414 4.355286 4.129210 4.406465 16 H 4.129098 4.355245 3.955462 3.384040 5.120143 17 H 5.106250 4.550530 3.732685 3.828872 5.118666 18 C 4.282175 3.497639 3.779764 4.668637 3.304066 19 H 5.322377 4.569970 4.891483 5.783843 4.248370 20 H 4.062044 3.031409 3.497649 4.650692 2.544736 21 C 4.668642 3.779793 3.497659 4.282168 3.888196 22 H 5.783843 4.891517 4.570001 5.322369 4.926792 23 H 4.650750 3.497737 3.031451 4.062036 3.564412 6 7 8 9 10 6 H 0.000000 7 O 3.383060 0.000000 8 O 4.565046 2.241714 0.000000 9 O 2.926830 2.241714 4.446386 0.000000 10 C 4.341515 4.239268 3.899095 5.266532 0.000000 11 C 4.344805 3.572847 3.701324 4.487927 1.342473 12 C 3.857336 3.572812 4.487807 3.701412 2.425956 13 C 3.326958 4.239216 5.266458 3.899100 2.818695 14 H 5.118639 4.728665 3.832370 6.084031 1.101524 15 H 5.120200 3.560017 3.450909 4.781394 2.139046 16 H 4.406573 3.559951 4.781221 3.451030 3.393837 17 H 3.512823 4.728579 6.083941 3.832332 3.920168 18 C 3.888149 4.925261 4.859394 5.511861 1.482197 19 H 4.926735 6.007794 5.781571 6.591856 2.119948 20 H 3.564283 4.912310 4.647677 5.624404 2.121580 21 C 3.304099 4.925250 5.511864 4.859374 2.546904 22 H 4.248424 6.007774 6.591848 5.781549 3.293924 23 H 2.544773 4.912322 5.624470 4.647631 3.295719 11 12 13 14 15 11 C 0.000000 12 C 1.448553 0.000000 13 C 2.425956 1.342473 0.000000 14 H 2.133864 3.439103 3.920168 0.000000 15 H 1.100944 2.186309 3.393837 2.496692 0.000000 16 H 2.186309 1.100944 2.139046 4.312999 2.463058 17 H 3.439103 2.133865 1.101524 5.021599 4.312999 18 C 2.487629 2.897045 2.546904 2.192145 3.496290 19 H 3.206090 3.680403 3.293944 2.505428 4.127368 20 H 3.212388 3.686213 3.295700 2.508115 4.135636 21 C 2.897045 2.487628 1.482197 3.528164 3.996574 22 H 3.680381 3.206076 2.119947 4.195261 4.752777 23 H 3.686235 3.212401 2.121582 4.197894 4.760434 16 17 18 19 20 16 H 0.000000 17 H 2.496692 0.000000 18 C 3.996574 3.528164 0.000000 19 H 4.752804 4.195283 1.125422 0.000000 20 H 4.760408 4.197873 1.125841 1.801969 0.000000 21 C 3.496290 2.192145 1.521914 2.167559 2.168371 22 H 4.127356 2.505438 2.167559 2.254882 2.887120 23 H 4.135648 2.508104 2.168370 2.887099 2.256574 21 22 23 21 C 0.000000 22 H 1.125422 0.000000 23 H 1.125841 1.801969 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527780 0.6813189 0.5607832 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9465459540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.895179748501E-01 A.U. after 11 cycles Convg = 0.5384D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.89D-04 Max=7.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.36D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.07D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=8.43D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.66D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679171 -0.000002915 -0.000408636 2 6 -0.001318930 0.000004239 -0.000935543 3 6 -0.001318922 -0.000004208 -0.000935537 4 6 -0.000679157 0.000002921 -0.000408621 5 1 -0.000147839 -0.000004238 -0.000101299 6 1 -0.000147837 0.000004242 -0.000101298 7 8 -0.000390303 -0.000000004 -0.000109396 8 8 -0.000586005 -0.000009432 -0.000290156 9 8 -0.000585950 0.000009430 -0.000290119 10 6 0.000942439 -0.000003656 0.000586636 11 6 0.001180592 0.000000548 0.000774536 12 6 0.001180578 -0.000000550 0.000774528 13 6 0.000942423 0.000003647 0.000586629 14 1 0.000083892 -0.000000562 0.000052721 15 1 0.000121122 -0.000001119 0.000079158 16 1 0.000121119 0.000001119 0.000079157 17 1 0.000083890 0.000000561 0.000052721 18 6 0.000541192 0.000003361 0.000271456 19 1 0.000044094 -0.000000873 -0.000014074 20 1 0.000013726 -0.000001774 0.000039870 21 6 0.000541214 -0.000003381 0.000271467 22 1 0.000044098 0.000000869 -0.000014067 23 1 0.000013733 0.000001774 0.000039867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318930 RMS 0.000463518 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.57539 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606362 1.136467 -0.378806 2 6 0 -0.689964 0.674509 -1.468878 3 6 0 -0.689991 -0.674529 -1.468872 4 6 0 -1.606409 -1.136442 -0.378797 5 1 0 -0.145467 1.380105 -2.096822 6 1 0 -0.145523 -1.380152 -2.096810 7 8 0 -2.155317 0.000026 0.248594 8 8 0 -1.947366 2.223199 0.049963 9 8 0 -1.947458 -2.223156 0.049980 10 6 0 1.839296 1.409331 0.610384 11 6 0 1.123596 0.724329 1.516304 12 6 0 1.123546 -0.724208 1.516375 13 6 0 1.839204 -1.409348 0.610526 14 1 0 1.849433 2.510768 0.602471 15 1 0 0.518581 1.231618 2.283541 16 1 0 0.518489 -1.231380 2.283656 17 1 0 1.849264 -2.510786 0.602719 18 6 0 2.670979 0.760864 -0.431081 19 1 0 3.728144 1.127363 -0.310088 20 1 0 2.321478 1.128101 -1.436324 21 6 0 2.670944 -0.761040 -0.430993 22 1 0 3.728088 -1.127573 -0.309926 23 1 0 2.321455 -1.128377 -1.436203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497147 0.000000 3 C 2.303842 1.349038 0.000000 4 C 2.272909 2.303842 1.497146 0.000000 5 H 2.268292 1.090255 2.216382 3.379196 0.000000 6 H 3.379196 2.216382 1.090255 2.268292 2.760257 7 O 1.409425 2.356246 2.356246 1.409425 3.383059 8 O 1.217010 2.507265 3.504951 3.404008 2.926830 9 O 3.404008 3.504951 2.507265 1.217010 4.565021 10 C 3.595207 3.355659 3.881118 4.396854 3.356948 11 C 3.348727 3.493250 3.762603 3.808780 3.885260 12 C 3.808703 3.762573 3.493291 3.348770 4.369636 13 C 4.396803 3.881117 3.355694 3.595203 4.364596 14 H 3.846313 3.756443 4.570039 5.119362 3.541780 15 H 3.407716 3.981406 4.378886 4.148654 4.432898 16 H 4.148542 4.378845 3.981454 3.407765 5.142886 17 H 5.119297 4.570043 3.756480 3.846280 5.138629 18 C 4.294119 3.518581 3.799142 4.679588 3.330243 19 H 5.334956 4.589939 4.910143 5.795427 4.273308 20 H 4.067720 3.045585 3.509912 4.655621 2.566239 21 C 4.679595 3.799172 3.518602 4.294112 3.910455 22 H 5.795428 4.910178 4.589970 5.334949 4.948321 23 H 4.655680 3.510001 3.045629 4.067713 3.579749 6 7 8 9 10 6 H 0.000000 7 O 3.383059 0.000000 8 O 4.565021 2.241694 0.000000 9 O 2.926830 2.241694 4.446355 0.000000 10 C 4.364588 4.251349 3.913472 5.277170 0.000000 11 C 4.369680 3.589286 3.718545 4.502127 1.342440 12 C 3.885345 3.589251 4.502007 3.718631 2.425924 13 C 3.357032 4.251297 5.277096 3.913477 2.818679 14 H 5.138602 4.739945 3.847550 6.093575 1.101512 15 H 5.142942 3.578765 3.471743 4.796416 2.139001 16 H 4.433005 3.578698 4.796243 3.471862 3.393778 17 H 3.541888 4.739858 6.093485 3.847511 3.920138 18 C 3.910408 4.932947 4.868156 5.519579 1.482179 19 H 4.948263 6.016487 5.791537 6.600611 2.120028 20 H 3.579619 4.914590 4.650948 5.627063 2.121462 21 C 3.330276 4.932936 5.519582 4.868136 2.546883 22 H 4.273361 6.016468 6.600604 5.791516 3.293993 23 H 2.566277 4.914603 5.627130 4.650903 3.295597 11 12 13 14 15 11 C 0.000000 12 C 1.448538 0.000000 13 C 2.425924 1.342440 0.000000 14 H 2.133845 3.439070 3.920138 0.000000 15 H 1.100926 2.186271 3.393777 2.496676 0.000000 16 H 2.186271 1.100926 2.139001 4.312942 2.462997 17 H 3.439070 2.133845 1.101512 5.021555 4.312942 18 C 2.487577 2.896994 2.546883 2.192107 3.496227 19 H 3.206526 3.680789 3.294013 2.505220 4.127841 20 H 3.211848 3.685719 3.295577 2.508242 4.135039 21 C 2.896994 2.487577 1.482179 3.528123 3.996504 22 H 3.680766 3.206512 2.120026 4.195157 4.753187 23 H 3.685741 3.211862 2.121464 4.197901 4.759877 16 17 18 19 20 16 H 0.000000 17 H 2.496676 0.000000 18 C 3.996504 3.528124 0.000000 19 H 4.753215 4.195180 1.125414 0.000000 20 H 4.759850 4.197879 1.125845 1.801976 0.000000 21 C 3.496227 2.192107 1.521904 2.167568 2.168334 22 H 4.127829 2.505230 2.167569 2.254936 2.887108 23 H 4.135051 2.508231 2.168333 2.887086 2.256478 21 22 23 21 C 0.000000 22 H 1.125414 0.000000 23 H 1.125845 1.801976 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501646 0.6762058 0.5579336 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4001756730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.898098360370E-01 A.U. after 11 cycles Convg = 0.5112D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.02D-07 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647753 -0.000003083 -0.000388946 2 6 -0.001247358 0.000004092 -0.000876112 3 6 -0.001247353 -0.000004063 -0.000876107 4 6 -0.000647733 0.000003086 -0.000388931 5 1 -0.000139757 -0.000004061 -0.000094430 6 1 -0.000139756 0.000004064 -0.000094428 7 8 -0.000376180 -0.000000003 -0.000112248 8 8 -0.000570927 -0.000008167 -0.000288880 9 8 -0.000570876 0.000008166 -0.000288844 10 6 0.000893071 -0.000004297 0.000553698 11 6 0.001139565 0.000001045 0.000746174 12 6 0.001139545 -0.000001047 0.000746161 13 6 0.000893052 0.000004289 0.000553689 14 1 0.000078641 -0.000000520 0.000049027 15 1 0.000117517 -0.000001141 0.000076268 16 1 0.000117513 0.000001140 0.000076266 17 1 0.000078637 0.000000519 0.000049025 18 6 0.000510457 0.000003296 0.000254816 19 1 0.000041314 -0.000000949 -0.000013275 20 1 0.000013284 -0.000001584 0.000037758 21 6 0.000510485 -0.000003312 0.000254830 22 1 0.000041320 0.000000946 -0.000013267 23 1 0.000013292 0.000001583 0.000037755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247358 RMS 0.000441540 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.83423 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613124 1.136458 -0.382809 2 6 0 -0.702799 0.674492 -1.477978 3 6 0 -0.702827 -0.674512 -1.477973 4 6 0 -1.613170 -1.136432 -0.382800 5 1 0 -0.162002 1.380097 -2.109100 6 1 0 -0.162057 -1.380144 -2.109089 7 8 0 -2.158364 0.000026 0.247803 8 8 0 -1.951884 2.223188 0.047695 9 8 0 -1.951975 -2.223145 0.047712 10 6 0 1.848537 1.409321 0.616127 11 6 0 1.135485 0.724322 1.524091 12 6 0 1.135434 -0.724201 1.524161 13 6 0 1.848444 -1.409338 0.616268 14 1 0 1.859062 2.510745 0.608479 15 1 0 0.533027 1.231590 2.293325 16 1 0 0.532935 -1.231353 2.293440 17 1 0 1.858892 -2.510763 0.608727 18 6 0 2.676272 0.760859 -0.428458 19 1 0 3.733892 1.127378 -0.311629 20 1 0 2.322817 1.128066 -1.432329 21 6 0 2.676237 -0.761035 -0.428370 22 1 0 3.733837 -1.127590 -0.311466 23 1 0 2.322796 -1.128341 -1.432209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497164 0.000000 3 C 2.303832 1.349005 0.000000 4 C 2.272891 2.303831 1.497164 0.000000 5 H 2.268303 1.090255 2.216356 3.379190 0.000000 6 H 3.379190 2.216356 1.090255 2.268303 2.760241 7 O 1.409409 2.356246 2.356246 1.409409 3.383054 8 O 1.216994 2.507260 3.504922 3.403983 2.926816 9 O 3.403983 3.504921 2.507259 1.216994 4.564997 10 C 3.613229 3.381504 3.903469 4.411591 3.386736 11 C 3.370605 3.520539 3.787943 3.828021 3.913259 12 C 3.827944 3.787913 3.520579 3.370647 4.394542 13 C 4.411541 3.903468 3.381538 3.613225 4.387536 14 H 3.863598 3.779981 4.589381 5.132342 3.570476 15 H 3.431721 4.007537 4.402641 4.168374 4.459424 16 H 4.168262 4.402599 4.007584 3.431769 5.165749 17 H 5.132277 4.589385 3.780018 3.863564 5.158429 18 C 4.306051 3.539361 3.818387 4.690535 3.356160 19 H 5.347498 4.609740 4.928655 5.806977 4.297994 20 H 4.073475 3.059766 3.522200 4.660629 2.587637 21 C 4.690541 3.818417 3.539382 4.306044 3.932544 22 H 5.806978 4.928691 4.609772 5.347491 4.969662 23 H 4.660689 3.522291 3.059811 4.073469 3.595089 6 7 8 9 10 6 H 0.000000 7 O 3.383054 0.000000 8 O 4.564997 2.241679 0.000000 9 O 2.926815 2.241679 4.446333 0.000000 10 C 4.387529 4.263453 3.927938 5.287892 0.000000 11 C 4.394587 3.605961 3.736066 4.516599 1.342411 12 C 3.913343 3.605926 4.516479 3.736152 2.425893 13 C 3.386819 4.263401 5.287818 3.927942 2.818659 14 H 5.158402 4.751158 3.862703 6.103128 1.101500 15 H 5.165806 3.597846 3.492979 4.811778 2.138959 16 H 4.459530 3.597779 4.811605 3.493097 3.393721 17 H 3.570583 4.751071 6.103037 3.862664 3.920105 18 C 3.932496 4.940638 4.876982 5.527358 1.482163 19 H 4.969603 6.025161 5.801548 6.609404 2.120091 20 H 3.594958 4.916940 4.654335 5.629830 2.121372 21 C 3.356193 4.940627 5.527362 4.876963 2.546862 22 H 4.298049 6.025142 6.609397 5.801527 3.294040 23 H 2.587676 4.916955 5.629898 4.654291 3.295502 11 12 13 14 15 11 C 0.000000 12 C 1.448522 0.000000 13 C 2.425893 1.342411 0.000000 14 H 2.133827 3.439038 3.920105 0.000000 15 H 1.100907 2.186235 3.393721 2.496660 0.000000 16 H 2.186235 1.100907 2.138959 4.312887 2.462943 17 H 3.439038 2.133827 1.101500 5.021508 4.312887 18 C 2.487531 2.896948 2.546862 2.192070 3.496168 19 H 3.206874 3.681094 3.294061 2.505052 4.128217 20 H 3.211415 3.685323 3.295482 2.508340 4.134557 21 C 2.896948 2.487531 1.482163 3.528083 3.996439 22 H 3.681070 3.206859 2.120089 4.195063 4.753509 23 H 3.685346 3.211430 2.121374 4.197904 4.759427 16 17 18 19 20 16 H 0.000000 17 H 2.496660 0.000000 18 C 3.996439 3.528083 0.000000 19 H 4.753537 4.195086 1.125409 0.000000 20 H 4.759400 4.197882 1.125845 1.801972 0.000000 21 C 3.496168 2.192070 1.521894 2.167572 2.168304 22 H 4.128204 2.505063 2.167572 2.254968 2.887091 23 H 4.134570 2.508329 2.168303 2.887068 2.256407 21 22 23 21 C 0.000000 22 H 1.125409 0.000000 23 H 1.125845 1.801972 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1476023 0.6711293 0.5550757 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8570644333 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.900874699803E-01 A.U. after 11 cycles Convg = 0.4880D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000617400 -0.000003205 -0.000369504 2 6 -0.001178200 0.000003931 -0.000819078 3 6 -0.001178192 -0.000003906 -0.000819072 4 6 -0.000617386 0.000003212 -0.000369493 5 1 -0.000131909 -0.000003888 -0.000087866 6 1 -0.000131908 0.000003891 -0.000087865 7 8 -0.000363212 -0.000000004 -0.000114488 8 8 -0.000555521 -0.000007075 -0.000285704 9 8 -0.000555471 0.000007073 -0.000285664 10 6 0.000846322 -0.000004826 0.000522189 11 6 0.001096961 0.000001509 0.000715773 12 6 0.001096938 -0.000001512 0.000715757 13 6 0.000846298 0.000004818 0.000522173 14 1 0.000073812 -0.000000492 0.000045630 15 1 0.000113606 -0.000001158 0.000073112 16 1 0.000113601 0.000001157 0.000073109 17 1 0.000073807 0.000000491 0.000045627 18 6 0.000482236 0.000003236 0.000239383 19 1 0.000038752 -0.000001007 -0.000012487 20 1 0.000012915 -0.000001424 0.000035772 21 6 0.000482268 -0.000003249 0.000239403 22 1 0.000038759 0.000001004 -0.000012477 23 1 0.000012925 0.000001422 0.000035769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178200 RMS 0.000420075 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.09306 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619907 1.136450 -0.386808 2 6 0 -0.715552 0.674478 -1.486929 3 6 0 -0.715580 -0.674497 -1.486924 4 6 0 -1.619953 -1.136424 -0.386799 5 1 0 -0.178409 1.380096 -2.121149 6 1 0 -0.178465 -1.380143 -2.121137 7 8 0 -2.161463 0.000026 0.246952 8 8 0 -1.956508 2.223181 0.045340 9 8 0 -1.956598 -2.223138 0.045357 10 6 0 1.857758 1.409310 0.621821 11 6 0 1.147511 0.724314 1.531943 12 6 0 1.147460 -0.724193 1.532013 13 6 0 1.857665 -1.409327 0.621962 14 1 0 1.868583 2.510720 0.614365 15 1 0 0.547678 1.231566 2.303210 16 1 0 0.547585 -1.231328 2.303325 17 1 0 1.868412 -2.510739 0.614612 18 6 0 2.681541 0.760854 -0.425866 19 1 0 3.739601 1.127385 -0.313154 20 1 0 2.324200 1.128041 -1.428364 21 6 0 2.681507 -0.761030 -0.425777 22 1 0 3.739547 -1.127596 -0.312990 23 1 0 2.324180 -1.128317 -1.428243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497179 0.000000 3 C 2.303821 1.348975 0.000000 4 C 2.272873 2.303821 1.497179 0.000000 5 H 2.268308 1.090254 2.216336 3.379185 0.000000 6 H 3.379185 2.216336 1.090254 2.268307 2.760239 7 O 1.409394 2.356244 2.356244 1.409394 3.383045 8 O 1.216978 2.507250 3.504893 3.403962 2.926790 9 O 3.403962 3.504893 2.507250 1.216978 4.564975 10 C 3.631245 3.407159 3.925700 4.426347 3.416243 11 C 3.392648 3.547827 3.813310 3.847437 3.941217 12 C 3.847360 3.813280 3.547867 3.392690 4.419452 13 C 4.426297 3.925699 3.407193 3.631240 4.410344 14 H 3.880790 3.803285 4.608570 5.145277 3.598822 15 H 3.455961 4.033765 4.426513 4.188335 4.486002 16 H 4.188222 4.426470 4.033811 3.456008 5.188696 17 H 5.145211 4.608574 3.803321 3.880755 5.178075 18 C 4.317992 3.559994 3.837513 4.701494 3.381828 19 H 5.360022 4.629391 4.947034 5.818512 4.322443 20 H 4.079325 3.073962 3.534520 4.665726 2.608934 21 C 4.701501 3.837543 3.560016 4.317986 3.954469 22 H 5.818514 4.947071 4.629424 5.360016 4.990826 23 H 4.665788 3.534612 3.074009 4.079321 3.610430 6 7 8 9 10 6 H 0.000000 7 O 3.383045 0.000000 8 O 4.564976 2.241667 0.000000 9 O 2.926790 2.241667 4.446319 0.000000 10 C 4.410337 4.275599 3.942504 5.298708 0.000000 11 C 4.419496 3.622858 3.753867 4.531325 1.342384 12 C 3.941301 3.622823 4.531205 3.753952 2.425863 13 C 3.416324 4.275547 5.298634 3.942508 2.818637 14 H 5.178049 4.762336 3.877858 6.112708 1.101489 15 H 5.188753 3.617227 3.514572 4.827451 2.138919 16 H 4.486107 3.617160 4.827277 3.514688 3.393668 17 H 3.598928 4.762249 6.112616 3.877818 3.920070 18 C 3.954421 4.948357 4.885891 5.535214 1.482147 19 H 4.990766 6.033839 5.811621 6.618249 2.120140 20 H 3.610298 4.919377 4.657852 5.632716 2.121305 21 C 3.381861 4.948346 5.535219 4.885872 2.546841 22 H 4.322499 6.033820 6.618243 5.811600 3.294069 23 H 2.608975 4.919393 5.632785 4.657810 3.295431 11 12 13 14 15 11 C 0.000000 12 C 1.448507 0.000000 13 C 2.425863 1.342384 0.000000 14 H 2.133809 3.439006 3.920070 0.000000 15 H 1.100890 2.186202 3.393668 2.496643 0.000000 16 H 2.186202 1.100889 2.138919 4.312836 2.462895 17 H 3.439006 2.133810 1.101489 5.021459 4.312836 18 C 2.487489 2.896906 2.546842 2.192034 3.496112 19 H 3.207145 3.681329 3.294090 2.504919 4.128510 20 H 3.211076 3.685013 3.295410 2.508411 4.134174 21 C 2.896905 2.487489 1.482147 3.528044 3.996379 22 H 3.681304 3.207131 2.120138 4.194978 4.753754 23 H 3.685037 3.211091 2.121307 4.197905 4.759071 16 17 18 19 20 16 H 0.000000 17 H 2.496643 0.000000 18 C 3.996379 3.528044 0.000000 19 H 4.753784 4.195002 1.125406 0.000000 20 H 4.759042 4.197882 1.125842 1.801958 0.000000 21 C 3.496112 2.192034 1.521885 2.167570 2.168280 22 H 4.128497 2.504930 2.167570 2.254981 2.887069 23 H 4.134187 2.508400 2.168279 2.887046 2.256358 21 22 23 21 C 0.000000 22 H 1.125407 0.000000 23 H 1.125842 1.801958 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450950 0.6660875 0.5522078 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3171314186 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.903512235928E-01 A.U. after 11 cycles Convg = 0.4765D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-05 Max=2.01D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.83D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588093 -0.000003290 -0.000350374 2 6 -0.001111492 0.000003764 -0.000764454 3 6 -0.001111482 -0.000003740 -0.000764446 4 6 -0.000588077 0.000003296 -0.000350356 5 1 -0.000124310 -0.000003722 -0.000081607 6 1 -0.000124309 0.000003725 -0.000081607 7 8 -0.000351254 -0.000000006 -0.000116130 8 8 -0.000539766 -0.000006142 -0.000280835 9 8 -0.000539720 0.000006142 -0.000280797 10 6 0.000801949 -0.000005252 0.000491978 11 6 0.001053117 0.000001922 0.000683783 12 6 0.001053088 -0.000001926 0.000683762 13 6 0.000801921 0.000005245 0.000491959 14 1 0.000069354 -0.000000474 0.000042493 15 1 0.000109442 -0.000001171 0.000069751 16 1 0.000109435 0.000001170 0.000069747 17 1 0.000069348 0.000000473 0.000042489 18 6 0.000456366 0.000003176 0.000225098 19 1 0.000036397 -0.000001047 -0.000011691 20 1 0.000012632 -0.000001288 0.000033899 21 6 0.000456406 -0.000003187 0.000225122 22 1 0.000036404 0.000001047 -0.000011679 23 1 0.000012643 0.000001286 0.000033895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111492 RMS 0.000399134 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.35190 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626716 1.136441 -0.390800 2 6 0 -0.728224 0.674464 -1.495731 3 6 0 -0.728251 -0.674484 -1.495725 4 6 0 -1.626762 -1.136415 -0.390790 5 1 0 -0.194689 1.380100 -2.132966 6 1 0 -0.194745 -1.380147 -2.132955 7 8 0 -2.164625 0.000026 0.246040 8 8 0 -1.961238 2.223177 0.042906 9 8 0 -1.961329 -2.223134 0.042924 10 6 0 1.866971 1.409298 0.627467 11 6 0 1.159659 0.724306 1.539840 12 6 0 1.159608 -0.724186 1.539910 13 6 0 1.866878 -1.409315 0.627608 14 1 0 1.878018 2.510696 0.620141 15 1 0 0.562504 1.231545 2.313166 16 1 0 0.562410 -1.231307 2.313280 17 1 0 1.877847 -2.510714 0.620388 18 6 0 2.686803 0.760849 -0.423298 19 1 0 3.745288 1.127383 -0.314658 20 1 0 2.325640 1.128026 -1.424422 21 6 0 2.686770 -0.761026 -0.423209 22 1 0 3.745234 -1.127594 -0.314492 23 1 0 2.325622 -1.128303 -1.424301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497192 0.000000 3 C 2.303812 1.348948 0.000000 4 C 2.272857 2.303812 1.497191 0.000000 5 H 2.268307 1.090253 2.216322 3.379181 0.000000 6 H 3.379181 2.216321 1.090253 2.268307 2.760247 7 O 1.409379 2.356242 2.356242 1.409379 3.383034 8 O 1.216964 2.507237 3.504865 3.403943 2.926755 9 O 3.403944 3.504865 2.507237 1.216964 4.564955 10 C 3.649270 3.432636 3.947818 4.441135 3.445473 11 C 3.414837 3.575091 3.838681 3.867010 3.969109 12 C 3.866933 3.838651 3.575131 3.414878 4.444340 13 C 4.441084 3.947817 3.432669 3.649264 4.433020 14 H 3.897915 3.826377 4.627623 5.158187 3.626839 15 H 3.480396 4.060050 4.450465 4.208503 4.512593 16 H 4.208390 4.450422 4.060095 3.480441 5.211694 17 H 5.158121 4.627627 3.826412 3.897879 5.197577 18 C 4.329963 3.580501 3.856537 4.712485 3.407262 19 H 5.372551 4.648912 4.965299 5.830051 4.346669 20 H 4.085286 3.088186 3.546883 4.670928 2.630140 21 C 4.712493 3.856568 3.580524 4.329957 3.976241 22 H 5.830054 4.965337 4.648945 5.372545 5.011823 23 H 4.670992 3.546977 3.088235 4.085284 3.625777 6 7 8 9 10 6 H 0.000000 7 O 3.383034 0.000000 8 O 4.564955 2.241658 0.000000 9 O 2.926755 2.241658 4.446312 0.000000 10 C 4.433013 4.287808 3.957183 5.309627 0.000000 11 C 4.444384 3.639967 3.771926 4.546288 1.342359 12 C 3.969192 3.639932 4.546169 3.772010 2.425833 13 C 3.445554 4.287756 5.309553 3.957186 2.818613 14 H 5.197551 4.773508 3.893040 6.122329 1.101478 15 H 5.211751 3.636877 3.536479 4.843402 2.138881 16 H 4.512697 3.636809 4.843228 3.536593 3.393617 17 H 3.626943 4.773419 6.122238 3.892999 3.920034 18 C 3.976193 4.956129 4.894899 5.543163 1.482133 19 H 5.011762 6.042547 5.821774 6.627164 2.120177 20 H 3.625643 4.921920 4.661516 5.635732 2.121259 21 C 3.407296 4.956119 5.543168 4.894881 2.546821 22 H 4.346725 6.042529 6.627158 5.821753 3.294083 23 H 2.630183 4.921939 5.635804 4.661475 3.295380 11 12 13 14 15 11 C 0.000000 12 C 1.448492 0.000000 13 C 2.425833 1.342359 0.000000 14 H 2.133793 3.438975 3.920034 0.000000 15 H 1.100872 2.186170 3.393617 2.496626 0.000000 16 H 2.186170 1.100872 2.138881 4.312787 2.462852 17 H 3.438975 2.133793 1.101478 5.021410 4.312787 18 C 2.487451 2.896867 2.546821 2.191999 3.496060 19 H 3.207352 3.681503 3.294105 2.504815 4.128731 20 H 3.210817 3.684777 3.295359 2.508461 4.133875 21 C 2.896867 2.487451 1.482133 3.528005 3.996322 22 H 3.681478 3.207336 2.120175 4.194900 4.753935 23 H 3.684801 3.210832 2.121261 4.197904 4.758795 16 17 18 19 20 16 H 0.000000 17 H 2.496626 0.000000 18 C 3.996322 3.528005 0.000000 19 H 4.753965 4.194925 1.125406 0.000000 20 H 4.758765 4.197880 1.125836 1.801937 0.000000 21 C 3.496060 2.191999 1.521875 2.167563 2.168262 22 H 4.128717 2.504826 2.167564 2.254977 2.887043 23 H 4.133889 2.508449 2.168261 2.887019 2.256329 21 22 23 21 C 0.000000 22 H 1.125406 0.000000 23 H 1.125836 1.801937 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426466 0.6610787 0.5493286 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7802808073 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.906014529120E-01 A.U. after 11 cycles Convg = 0.5112D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.98D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.76D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.35D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559811 -0.000003342 -0.000331599 2 6 -0.001047283 0.000003592 -0.000712261 3 6 -0.001047278 -0.000003572 -0.000712255 4 6 -0.000559796 0.000003345 -0.000331585 5 1 -0.000116975 -0.000003561 -0.000075656 6 1 -0.000116973 0.000003564 -0.000075655 7 8 -0.000340166 -0.000000003 -0.000117184 8 8 -0.000523668 -0.000005349 -0.000274487 9 8 -0.000523621 0.000005350 -0.000274448 10 6 0.000759754 -0.000005588 0.000462979 11 6 0.001008364 0.000002286 0.000650623 12 6 0.001008332 -0.000002289 0.000650598 13 6 0.000759722 0.000005582 0.000462956 14 1 0.000065220 -0.000000462 0.000039582 15 1 0.000105071 -0.000001178 0.000066237 16 1 0.000105064 0.000001177 0.000066234 17 1 0.000065214 0.000000461 0.000039578 18 6 0.000432701 0.000003118 0.000211903 19 1 0.000034240 -0.000001074 -0.000010874 20 1 0.000012440 -0.000001173 0.000032124 21 6 0.000432746 -0.000003126 0.000211931 22 1 0.000034249 0.000001075 -0.000010861 23 1 0.000012454 0.000001169 0.000032120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047283 RMS 0.000378736 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.61071 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633555 1.136434 -0.394783 2 6 0 -0.740817 0.674452 -1.504381 3 6 0 -0.740844 -0.674471 -1.504375 4 6 0 -1.633601 -1.136408 -0.394773 5 1 0 -0.210838 1.380110 -2.144551 6 1 0 -0.210893 -1.380155 -2.144540 7 8 0 -2.167857 0.000026 0.245068 8 8 0 -1.966078 2.223177 0.040401 9 8 0 -1.966167 -2.223134 0.040419 10 6 0 1.876185 1.409285 0.633067 11 6 0 1.171916 0.724299 1.547761 12 6 0 1.171864 -0.724178 1.547830 13 6 0 1.876092 -1.409302 0.633208 14 1 0 1.887389 2.510671 0.625817 15 1 0 0.577477 1.231526 2.323160 16 1 0 0.577382 -1.231288 2.323273 17 1 0 1.887217 -2.510690 0.626063 18 6 0 2.692076 0.760845 -0.420748 19 1 0 3.750968 1.127374 -0.316130 20 1 0 2.327155 1.128020 -1.420498 21 6 0 2.692043 -0.761021 -0.420658 22 1 0 3.750915 -1.127585 -0.315962 23 1 0 2.327140 -1.128297 -1.420378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497203 0.000000 3 C 2.303802 1.348923 0.000000 4 C 2.272841 2.303802 1.497203 0.000000 5 H 2.268301 1.090252 2.216311 3.379177 0.000000 6 H 3.379177 2.216311 1.090252 2.268301 2.760265 7 O 1.409365 2.356239 2.356239 1.409365 3.383021 8 O 1.216950 2.507222 3.504839 3.403928 2.926712 9 O 3.403928 3.504838 2.507222 1.216950 4.564936 10 C 3.667315 3.457943 3.969829 4.455963 3.474433 11 C 3.437150 3.602305 3.864032 3.886720 3.996907 12 C 3.886644 3.864002 3.602344 3.437190 4.469180 13 C 4.455913 3.969828 3.457975 3.667309 4.455563 14 H 3.914996 3.849274 4.646554 5.171089 3.654541 15 H 3.504984 4.086355 4.474463 4.228846 4.539159 16 H 4.228732 4.474419 4.086399 3.505028 5.234706 17 H 5.171022 4.646556 3.849308 3.914960 5.216940 18 C 4.341984 3.600900 3.875477 4.723528 3.432477 19 H 5.385105 4.668320 4.983468 5.841615 4.370687 20 H 4.091380 3.102453 3.559302 4.676252 2.651266 21 C 4.723537 3.875508 3.600923 4.341978 3.997870 22 H 5.841619 4.983507 4.668355 5.385100 5.032669 23 H 4.676318 3.559399 3.102505 4.091380 3.641134 6 7 8 9 10 6 H 0.000000 7 O 3.383021 0.000000 8 O 4.564936 2.241651 0.000000 9 O 2.926712 2.241651 4.446311 0.000000 10 C 4.455556 4.300097 3.971984 5.320656 0.000000 11 C 4.469225 3.657276 3.790221 4.561470 1.342336 12 C 3.996989 3.657240 4.561351 3.790303 2.425804 13 C 3.474513 4.300045 5.320582 3.971987 2.818588 14 H 5.216915 4.784697 3.908269 6.132006 1.101467 15 H 5.234763 3.656763 3.558655 4.859600 2.138844 16 H 4.539261 3.656694 4.859426 3.558767 3.393569 17 H 3.654643 4.784609 6.131914 3.908227 3.919997 18 C 3.997821 4.963981 4.904025 5.551219 1.482119 19 H 5.032607 6.051310 5.832024 6.636164 2.120203 20 H 3.640998 4.924593 4.665345 5.638894 2.121230 21 C 3.432511 4.963971 5.551225 4.904007 2.546800 22 H 4.370746 6.051292 6.636159 5.832004 3.294082 23 H 2.651312 4.924614 5.638968 4.665306 3.295348 11 12 13 14 15 11 C 0.000000 12 C 1.448477 0.000000 13 C 2.425804 1.342336 0.000000 14 H 2.133778 3.438944 3.919997 0.000000 15 H 1.100855 2.186141 3.393569 2.496608 0.000000 16 H 2.186141 1.100855 2.138844 4.312741 2.462815 17 H 3.438944 2.133778 1.101467 5.021361 4.312741 18 C 2.487418 2.896832 2.546800 2.191965 3.496012 19 H 3.207502 3.681626 3.294105 2.504736 4.128891 20 H 3.210627 3.684604 3.295326 2.508491 4.133650 21 C 2.896832 2.487418 1.482119 3.527967 3.996269 22 H 3.681599 3.207485 2.120201 4.194829 4.754059 23 H 3.684630 3.210644 2.121232 4.197902 4.758588 16 17 18 19 20 16 H 0.000000 17 H 2.496609 0.000000 18 C 3.996270 3.527967 0.000000 19 H 4.754091 4.194855 1.125407 0.000000 20 H 4.758557 4.197877 1.125827 1.801908 0.000000 21 C 3.496012 2.191965 1.521866 2.167553 2.168248 22 H 4.128877 2.504748 2.167553 2.254959 2.887013 23 H 4.133664 2.508479 2.168247 2.886988 2.256316 21 22 23 21 C 0.000000 22 H 1.125407 0.000000 23 H 1.125826 1.801908 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402603 0.6561015 0.5464368 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2464428166 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.908385116895E-01 A.U. after 11 cycles Convg = 0.5129D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.04D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.71D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532544 -0.000003364 -0.000313236 2 6 -0.000985636 0.000003420 -0.000662531 3 6 -0.000985629 -0.000003402 -0.000662524 4 6 -0.000532529 0.000003368 -0.000313222 5 1 -0.000109916 -0.000003406 -0.000070014 6 1 -0.000109915 0.000003408 -0.000070013 7 8 -0.000329829 -0.000000003 -0.000117655 8 8 -0.000507246 -0.000004677 -0.000266863 9 8 -0.000507203 0.000004678 -0.000266826 10 6 0.000719581 -0.000005836 0.000435130 11 6 0.000963020 0.000002593 0.000616683 12 6 0.000962985 -0.000002597 0.000616657 13 6 0.000719544 0.000005829 0.000435104 14 1 0.000061371 -0.000000454 0.000036870 15 1 0.000100536 -0.000001179 0.000062622 16 1 0.000100529 0.000001177 0.000062618 17 1 0.000061365 0.000000453 0.000036865 18 6 0.000411101 0.000003054 0.000199741 19 1 0.000032277 -0.000001088 -0.000010030 20 1 0.000012342 -0.000001072 0.000030435 21 6 0.000411153 -0.000003059 0.000199773 22 1 0.000032287 0.000001090 -0.000010014 23 1 0.000012357 0.000001068 0.000030430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985636 RMS 0.000358906 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 10.86948 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640428 1.136426 -0.398754 2 6 0 -0.753332 0.674441 -1.512880 3 6 0 -0.753359 -0.674460 -1.512874 4 6 0 -1.640473 -1.136400 -0.398744 5 1 0 -0.226855 1.380123 -2.155904 6 1 0 -0.226910 -1.380168 -2.155892 7 8 0 -2.171170 0.000026 0.244035 8 8 0 -1.971026 2.223178 0.037833 9 8 0 -1.971116 -2.223136 0.037851 10 6 0 1.885409 1.409272 0.638621 11 6 0 1.184265 0.724292 1.555685 12 6 0 1.184213 -0.724171 1.555754 13 6 0 1.885315 -1.409289 0.638761 14 1 0 1.896711 2.510647 0.631402 15 1 0 0.592568 1.231510 2.333161 16 1 0 0.592472 -1.231272 2.333273 17 1 0 1.896538 -2.510666 0.631647 18 6 0 2.697376 0.760840 -0.418208 19 1 0 3.756659 1.127359 -0.317560 20 1 0 2.328766 1.128020 -1.416589 21 6 0 2.697343 -0.761017 -0.418118 22 1 0 3.756607 -1.127569 -0.317389 23 1 0 2.328753 -1.128298 -1.416469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497212 0.000000 3 C 2.303793 1.348901 0.000000 4 C 2.272827 2.303793 1.497212 0.000000 5 H 2.268293 1.090250 2.216304 3.379174 0.000000 6 H 3.379174 2.216304 1.090250 2.268292 2.760291 7 O 1.409351 2.356236 2.356236 1.409351 3.383006 8 O 1.216936 2.507205 3.504813 3.403915 2.926663 9 O 3.403915 3.504813 2.507205 1.216936 4.564918 10 C 3.685393 3.483086 3.991737 4.470841 3.503124 11 C 3.459563 3.629444 3.889338 3.906548 4.024583 12 C 3.906471 3.889307 3.629481 3.459602 4.493948 13 C 4.470791 3.991735 3.483118 3.685386 4.477972 14 H 3.932055 3.871993 4.665372 5.183998 3.681941 15 H 3.529684 4.112639 4.498469 4.249327 4.565659 16 H 4.249213 4.498424 4.112681 3.529726 5.257698 17 H 5.183930 4.665374 3.872025 3.932017 5.236170 18 C 4.354076 3.621209 3.894349 4.734642 3.457488 19 H 5.397705 4.687638 5.001559 5.853224 4.394517 20 H 4.097628 3.116783 3.571792 4.681716 2.672328 21 C 4.734651 3.894381 3.621233 4.354072 4.019367 22 H 5.853229 5.001599 4.687674 5.397701 5.053378 23 H 4.681786 3.571892 3.116838 4.097632 3.656511 6 7 8 9 10 6 H 0.000000 7 O 3.383006 0.000000 8 O 4.564918 2.241647 0.000000 9 O 2.926663 2.241647 4.446314 0.000000 10 C 4.477965 4.312483 3.986914 5.331800 0.000000 11 C 4.493993 3.674770 3.808727 4.576852 1.342315 12 C 4.024664 3.674733 4.576733 3.808808 2.425776 13 C 3.503203 4.312430 5.331726 3.986916 2.818561 14 H 5.236145 4.795928 3.923564 6.141749 1.101457 15 H 5.257756 3.676853 3.581055 4.876012 2.138809 16 H 4.565759 3.676783 4.875838 3.581164 3.393524 17 H 3.682042 4.795839 6.141657 3.923520 3.919960 18 C 4.019317 4.971936 4.913286 5.559399 1.482107 19 H 5.053314 6.060151 5.842389 6.645264 2.120220 20 H 3.656372 4.927420 4.669360 5.642218 2.121215 21 C 3.457523 4.971927 5.559405 4.913269 2.546780 22 H 4.394577 6.060133 6.645260 5.842369 3.294071 23 H 2.672377 4.927443 5.642295 4.669324 3.295332 11 12 13 14 15 11 C 0.000000 12 C 1.448463 0.000000 13 C 2.425776 1.342315 0.000000 14 H 2.133763 3.438914 3.919960 0.000000 15 H 1.100838 2.186113 3.393524 2.496591 0.000000 16 H 2.186113 1.100838 2.138809 4.312698 2.462782 17 H 3.438914 2.133763 1.101457 5.021313 4.312698 18 C 2.487387 2.896800 2.546780 2.191933 3.495966 19 H 3.207604 3.681705 3.294095 2.504680 4.129000 20 H 3.210498 3.684487 3.295308 2.508505 4.133487 21 C 2.896800 2.487387 1.482107 3.527930 3.996220 22 H 3.681677 3.207587 2.120218 4.194763 4.754137 23 H 3.684514 3.210514 2.121217 4.197899 4.758440 16 17 18 19 20 16 H 0.000000 17 H 2.496591 0.000000 18 C 3.996221 3.527930 0.000000 19 H 4.754170 4.194791 1.125410 0.000000 20 H 4.758408 4.197872 1.125815 1.801873 0.000000 21 C 3.495966 2.191933 1.521857 2.167539 2.168238 22 H 4.128985 2.504693 2.167539 2.254928 2.886981 23 H 4.133502 2.508492 2.168237 2.886954 2.256319 21 22 23 21 C 0.000000 22 H 1.125410 0.000000 23 H 1.125815 1.801873 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379397 0.6511548 0.5435315 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7155718358 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.910627604251E-01 A.U. after 11 cycles Convg = 0.5088D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=3.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=7.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506282 -0.000003348 -0.000295341 2 6 -0.000926602 0.000003249 -0.000615281 3 6 -0.000926599 -0.000003233 -0.000615276 4 6 -0.000506270 0.000003353 -0.000295328 5 1 -0.000103147 -0.000003256 -0.000064683 6 1 -0.000103146 0.000003258 -0.000064682 7 8 -0.000320123 -0.000000002 -0.000117553 8 8 -0.000490550 -0.000004119 -0.000258159 9 8 -0.000490508 0.000004120 -0.000258122 10 6 0.000681305 -0.000006000 0.000408390 11 6 0.000917382 0.000002844 0.000582319 12 6 0.000917344 -0.000002849 0.000582291 13 6 0.000681264 0.000005993 0.000408361 14 1 0.000057783 -0.000000446 0.000034338 15 1 0.000095884 -0.000001172 0.000058952 16 1 0.000095875 0.000001171 0.000058948 17 1 0.000057775 0.000000446 0.000034332 18 6 0.000391429 0.000002980 0.000188554 19 1 0.000030499 -0.000001089 -0.000009153 20 1 0.000012335 -0.000000986 0.000028821 21 6 0.000391488 -0.000002983 0.000188592 22 1 0.000030511 0.000001092 -0.000009135 23 1 0.000012353 0.000000980 0.000028815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926602 RMS 0.000339674 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.12831 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647343 1.136420 -0.402713 2 6 0 -0.765779 0.674431 -1.521231 3 6 0 -0.765806 -0.674449 -1.521226 4 6 0 -1.647388 -1.136394 -0.402704 5 1 0 -0.242749 1.380139 -2.167030 6 1 0 -0.242804 -1.380184 -2.167018 7 8 0 -2.174574 0.000026 0.242941 8 8 0 -1.976088 2.223182 0.035209 9 8 0 -1.976177 -2.223139 0.035228 10 6 0 1.894656 1.409259 0.644130 11 6 0 1.196699 0.724285 1.563598 12 6 0 1.196646 -0.724164 1.563667 13 6 0 1.894562 -1.409276 0.644269 14 1 0 1.906007 2.510623 0.636905 15 1 0 0.607757 1.231495 2.343144 16 1 0 0.607660 -1.231258 2.343255 17 1 0 1.905833 -2.510642 0.637149 18 6 0 2.702725 0.760836 -0.415671 19 1 0 3.762382 1.127338 -0.318934 20 1 0 2.330495 1.128028 -1.412689 21 6 0 2.702693 -0.761013 -0.415581 22 1 0 3.762332 -1.127548 -0.318760 23 1 0 2.330486 -1.128306 -1.412569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497221 0.000000 3 C 2.303785 1.348880 0.000000 4 C 2.272813 2.303784 1.497221 0.000000 5 H 2.268281 1.090248 2.216300 3.379171 0.000000 6 H 3.379171 2.216300 1.090248 2.268281 2.760323 7 O 1.409338 2.356232 2.356232 1.409338 3.382990 8 O 1.216923 2.507186 3.504788 3.403904 2.926609 9 O 3.403904 3.504788 2.507186 1.216923 4.564901 10 C 3.703522 3.508088 4.013560 4.485787 3.531567 11 C 3.482069 3.656499 3.914591 3.926487 4.052128 12 C 3.926410 3.914560 3.656535 3.482108 4.518633 13 C 4.485736 4.013557 3.508119 3.703515 4.500259 14 H 3.949118 3.894560 4.684101 5.196935 3.709070 15 H 3.554469 4.138880 4.522461 4.269925 4.592072 16 H 4.269810 4.522416 4.138920 3.554508 5.280650 17 H 5.196867 4.684101 3.894591 3.949080 5.255283 18 C 4.366270 3.641463 3.913183 4.745854 3.482328 19 H 5.410381 4.706899 5.019605 5.864905 4.418194 20 H 4.104061 3.131206 3.584381 4.687348 2.693358 21 C 4.745864 3.913217 3.641488 4.366266 4.040759 22 H 5.864911 5.019647 4.706937 5.410378 5.073979 23 H 4.687421 3.584484 3.131265 4.104068 3.671927 6 7 8 9 10 6 H 0.000000 7 O 3.382990 0.000000 8 O 4.564901 2.241645 0.000000 9 O 2.926609 2.241645 4.446321 0.000000 10 C 4.500253 4.324989 4.001989 5.343072 0.000000 11 C 4.518679 3.692447 3.827433 4.592425 1.342295 12 C 4.052208 3.692410 4.592306 3.827513 2.425749 13 C 3.531645 4.324935 5.342998 4.001989 2.818535 14 H 5.255260 4.807229 3.938949 6.151575 1.101447 15 H 5.280709 3.697126 3.603646 4.892616 2.138776 16 H 4.592171 3.697054 4.892441 3.603752 3.393481 17 H 3.709168 4.807138 6.151482 3.938904 3.919923 18 C 4.040708 4.980025 4.922706 5.567723 1.482094 19 H 5.073914 6.069101 5.852890 6.654486 2.120229 20 H 3.671785 4.930431 4.673588 5.645724 2.121214 21 C 3.482364 4.980017 5.567730 4.922689 2.546760 22 H 4.418257 6.069085 6.654483 5.852872 3.294049 23 H 2.693410 4.930458 5.645805 4.673555 3.295328 11 12 13 14 15 11 C 0.000000 12 C 1.448449 0.000000 13 C 2.425749 1.342295 0.000000 14 H 2.133749 3.438885 3.919923 0.000000 15 H 1.100821 2.186088 3.393481 2.496573 0.000000 16 H 2.186088 1.100821 2.138776 4.312657 2.462753 17 H 3.438885 2.133749 1.101447 5.021265 4.312657 18 C 2.487360 2.896770 2.546760 2.191901 3.495922 19 H 3.207665 3.681746 3.294074 2.504642 4.129064 20 H 3.210418 3.684416 3.295303 2.508504 4.133378 21 C 2.896770 2.487359 1.482094 3.527894 3.996174 22 H 3.681716 3.207646 2.120227 4.194702 4.754173 23 H 3.684445 3.210436 2.121216 4.197896 4.758344 16 17 18 19 20 16 H 0.000000 17 H 2.496573 0.000000 18 C 3.996174 3.527894 0.000000 19 H 4.754209 4.194731 1.125414 0.000000 20 H 4.758309 4.197867 1.125801 1.801833 0.000000 21 C 3.495922 2.191901 1.521849 2.167522 2.168232 22 H 4.129048 2.504656 2.167523 2.254887 2.886946 23 H 4.133394 2.508491 2.168231 2.886918 2.256334 21 22 23 21 C 0.000000 22 H 1.125414 0.000000 23 H 1.125801 1.801832 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356862 0.6462344 0.5406102 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1872779658 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.912747154759E-01 A.U. after 11 cycles Convg = 0.4954D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481012 -0.000003314 -0.000277953 2 6 -0.000870212 0.000003086 -0.000570489 3 6 -0.000870206 -0.000003072 -0.000570482 4 6 -0.000480999 0.000003316 -0.000277941 5 1 -0.000096679 -0.000003116 -0.000059649 6 1 -0.000096678 0.000003117 -0.000059649 7 8 -0.000310915 -0.000000001 -0.000116911 8 8 -0.000473615 -0.000003659 -0.000248563 9 8 -0.000473577 0.000003661 -0.000248528 10 6 0.000644808 -0.000006092 0.000382719 11 6 0.000871709 0.000003039 0.000547831 12 6 0.000871669 -0.000003045 0.000547800 13 6 0.000644764 0.000006086 0.000382687 14 1 0.000054423 -0.000000439 0.000031965 15 1 0.000091150 -0.000001159 0.000055262 16 1 0.000091140 0.000001157 0.000055257 17 1 0.000054415 0.000000438 0.000031959 18 6 0.000373545 0.000002902 0.000178279 19 1 0.000028893 -0.000001080 -0.000008243 20 1 0.000012418 -0.000000909 0.000027277 21 6 0.000373613 -0.000002903 0.000178321 22 1 0.000028908 0.000001084 -0.000008222 23 1 0.000012439 0.000000902 0.000027271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871709 RMS 0.000321060 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.38715 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654303 1.136413 -0.406657 2 6 0 -0.778160 0.674421 -1.529435 3 6 0 -0.778186 -0.674440 -1.529429 4 6 0 -1.654348 -1.136387 -0.406647 5 1 0 -0.258518 1.380158 -2.177929 6 1 0 -0.258573 -1.380203 -2.177917 7 8 0 -2.178077 0.000026 0.241788 8 8 0 -1.981261 2.223187 0.032537 9 8 0 -1.981350 -2.223145 0.032556 10 6 0 1.903931 1.409245 0.649592 11 6 0 1.209199 0.724278 1.571479 12 6 0 1.209145 -0.724157 1.571547 13 6 0 1.903836 -1.409262 0.649731 14 1 0 1.915289 2.510600 0.642329 15 1 0 0.623011 1.231483 2.353079 16 1 0 0.622912 -1.231245 2.353189 17 1 0 1.915113 -2.510619 0.642572 18 6 0 2.708141 0.760832 -0.413129 19 1 0 3.768155 1.127314 -0.320236 20 1 0 2.332369 1.128040 -1.408793 21 6 0 2.708111 -0.761008 -0.413038 22 1 0 3.768106 -1.127523 -0.320058 23 1 0 2.332364 -1.128320 -1.408673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497228 0.000000 3 C 2.303776 1.348861 0.000000 4 C 2.272800 2.303776 1.497228 0.000000 5 H 2.268266 1.090246 2.216299 3.379169 0.000000 6 H 3.379169 2.216299 1.090246 2.268266 2.760361 7 O 1.409325 2.356228 2.356228 1.409325 3.382973 8 O 1.216911 2.507167 3.504764 3.403894 2.926552 9 O 3.403894 3.504764 2.507167 1.216911 4.564886 10 C 3.721711 3.532950 4.035298 4.500804 3.559762 11 C 3.504643 3.683442 3.939764 3.946512 4.079513 12 C 3.946435 3.939732 3.683478 3.504680 4.543209 13 C 4.500753 4.035295 3.532980 3.721703 4.522422 14 H 3.966201 3.916986 4.702746 5.209911 3.735933 15 H 3.579293 4.165034 4.546401 4.290602 4.618358 16 H 4.290486 4.546354 4.165072 3.579331 5.303525 17 H 5.209842 4.702745 3.917014 3.966160 5.274281 18 C 4.378586 3.661679 3.931998 4.757183 3.507014 19 H 5.423154 4.726124 5.037627 5.876678 4.441739 20 H 4.110706 3.145745 3.597088 4.693170 2.714374 21 C 4.757195 3.932032 3.661705 4.378584 4.062058 22 H 5.876685 5.037671 4.726165 5.423153 5.094492 23 H 4.693247 3.597196 3.145809 4.110717 3.687395 6 7 8 9 10 6 H 0.000000 7 O 3.382973 0.000000 8 O 4.564886 2.241644 0.000000 9 O 2.926551 2.241644 4.446332 0.000000 10 C 4.522416 4.337626 4.017210 5.354474 0.000000 11 C 4.543255 3.710291 3.846310 4.608165 1.342277 12 C 4.079592 3.710253 4.608046 3.846389 2.425724 13 C 3.559838 4.337572 5.354400 4.017210 2.818507 14 H 5.274259 4.818616 3.954435 6.161489 1.101437 15 H 5.303585 3.717544 3.626379 4.909376 2.138743 16 H 4.618455 3.717470 4.909200 3.626483 3.393441 17 H 3.736029 4.818524 6.161395 3.954388 3.919886 18 C 4.062006 4.988273 4.932301 5.576206 1.482083 19 H 5.094424 6.078185 5.863546 6.663845 2.120231 20 H 3.687250 4.933656 4.678054 5.649433 2.121223 21 C 3.507051 4.988267 5.576214 4.932285 2.546740 22 H 4.441805 6.078169 6.663843 5.863528 3.294019 23 H 2.714431 4.933687 5.649518 4.678024 3.295337 11 12 13 14 15 11 C 0.000000 12 C 1.448435 0.000000 13 C 2.425723 1.342277 0.000000 14 H 2.133736 3.438857 3.919886 0.000000 15 H 1.100805 2.186064 3.393441 2.496555 0.000000 16 H 2.186064 1.100805 2.138743 4.312619 2.462728 17 H 3.438857 2.133736 1.101437 5.021218 4.312619 18 C 2.487335 2.896743 2.546741 2.191870 3.495881 19 H 3.207691 3.681755 3.294046 2.504620 4.129091 20 H 3.210383 3.684385 3.295310 2.508492 4.133314 21 C 2.896743 2.487335 1.482083 3.527859 3.996131 22 H 3.681723 3.207671 2.120229 4.194646 4.754176 23 H 3.684417 3.210402 2.121225 4.197892 4.758291 16 17 18 19 20 16 H 0.000000 17 H 2.496555 0.000000 18 C 3.996131 3.527859 0.000000 19 H 4.754214 4.194677 1.125419 0.000000 20 H 4.758254 4.197862 1.125786 1.801788 0.000000 21 C 3.495881 2.191870 1.521840 2.167503 2.168228 22 H 4.129074 2.504635 2.167503 2.254836 2.886910 23 H 4.133331 2.508477 2.168227 2.886880 2.256360 21 22 23 21 C 0.000000 22 H 1.125419 0.000000 23 H 1.125785 1.801787 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335032 0.6413404 0.5376724 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6615838199 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.914747360781E-01 A.U. after 11 cycles Convg = 0.4846D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456740 -0.000003251 -0.000261107 2 6 -0.000816499 0.000002926 -0.000528168 3 6 -0.000816497 -0.000002913 -0.000528165 4 6 -0.000456730 0.000003254 -0.000261096 5 1 -0.000090514 -0.000002979 -0.000054921 6 1 -0.000090514 0.000002980 -0.000054921 7 8 -0.000302123 -0.000000001 -0.000115726 8 8 -0.000456516 -0.000003279 -0.000238259 9 8 -0.000456479 0.000003281 -0.000238224 10 6 0.000610018 -0.000006103 0.000358104 11 6 0.000826265 0.000003171 0.000513515 12 6 0.000826220 -0.000003177 0.000513481 13 6 0.000609970 0.000006097 0.000358071 14 1 0.000051274 -0.000000430 0.000029739 15 1 0.000086368 -0.000001138 0.000051594 16 1 0.000086357 0.000001136 0.000051588 17 1 0.000051264 0.000000429 0.000029732 18 6 0.000357333 0.000002807 0.000168859 19 1 0.000027463 -0.000001061 -0.000007300 20 1 0.000012583 -0.000000838 0.000025789 21 6 0.000357412 -0.000002806 0.000168910 22 1 0.000027479 0.000001065 -0.000007277 23 1 0.000012605 0.000000829 0.000025781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826265 RMS 0.000303094 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.64599 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661313 1.136407 -0.410584 2 6 0 -0.790477 0.674413 -1.537490 3 6 0 -0.790504 -0.674431 -1.537484 4 6 0 -1.661358 -1.136381 -0.410574 5 1 0 -0.274165 1.380179 -2.188603 6 1 0 -0.274220 -1.380224 -2.188591 7 8 0 -2.181688 0.000026 0.240577 8 8 0 -1.986547 2.223194 0.029825 9 8 0 -1.986635 -2.223151 0.029845 10 6 0 1.913242 1.409231 0.655006 11 6 0 1.221751 0.724271 1.579308 12 6 0 1.221696 -0.724151 1.579375 13 6 0 1.913146 -1.409249 0.655145 14 1 0 1.924571 2.510577 0.647680 15 1 0 0.638303 1.231472 2.362935 16 1 0 0.638202 -1.231235 2.363043 17 1 0 1.924393 -2.510596 0.647922 18 6 0 2.713645 0.760828 -0.410575 19 1 0 3.773998 1.127285 -0.321447 20 1 0 2.334417 1.128057 -1.404900 21 6 0 2.713616 -0.761004 -0.410483 22 1 0 3.773950 -1.127493 -0.321265 23 1 0 2.334417 -1.128338 -1.404780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497235 0.000000 3 C 2.303769 1.348844 0.000000 4 C 2.272788 2.303769 1.497235 0.000000 5 H 2.268250 1.090244 2.216300 3.379167 0.000000 6 H 3.379167 2.216300 1.090244 2.268250 2.760403 7 O 1.409313 2.356223 2.356223 1.409313 3.382955 8 O 1.216899 2.507146 3.504741 3.403887 2.926491 9 O 3.403887 3.504741 2.507146 1.216899 4.564872 10 C 3.739968 3.557681 4.056958 4.515902 3.587716 11 C 3.527263 3.710253 3.964837 3.966607 4.106718 12 C 3.966530 3.964805 3.710288 3.527298 4.567655 13 C 4.515850 4.056954 3.557710 3.739959 4.544463 14 H 3.983318 3.939283 4.721318 5.222939 3.762544 15 H 3.604119 4.191067 4.570254 4.311324 4.644482 16 H 4.311207 4.570206 4.191103 3.604154 5.326292 17 H 5.222868 4.721316 3.939310 3.983276 5.293171 18 C 4.391050 3.681885 3.950817 4.768654 3.531571 19 H 5.436049 4.745343 5.055651 5.888567 4.465182 20 H 4.117595 3.160433 3.609941 4.699211 2.735408 21 C 4.768666 3.950853 3.681913 4.391049 4.083285 22 H 5.888575 5.055697 4.745387 5.436049 5.114940 23 H 4.699293 3.610054 3.160502 4.117612 3.702936 6 7 8 9 10 6 H 0.000000 7 O 3.382955 0.000000 8 O 4.564872 2.241645 0.000000 9 O 2.926491 2.241645 4.446345 0.000000 10 C 4.544458 4.350409 4.032585 5.366011 0.000000 11 C 4.567701 3.728287 3.865338 4.624054 1.342261 12 C 4.106796 3.728249 4.623935 3.865416 2.425699 13 C 3.587791 4.350355 5.365936 4.032583 2.818480 14 H 5.293151 4.830109 3.970034 6.171501 1.101428 15 H 5.326354 3.738075 3.649212 4.926259 2.138712 16 H 4.644576 3.738000 4.926083 3.649313 3.393403 17 H 3.762638 4.830016 6.171406 3.969985 3.919849 18 C 4.083232 4.996709 4.942092 5.584867 1.482072 19 H 5.114870 6.087427 5.874375 6.673359 2.120228 20 H 3.702787 4.937130 4.682786 5.653369 2.121240 21 C 3.531610 4.996704 5.584876 4.942077 2.546721 22 H 4.465251 6.087413 6.673357 5.874359 3.293981 23 H 2.735469 4.937166 5.653458 4.682761 3.295355 11 12 13 14 15 11 C 0.000000 12 C 1.448422 0.000000 13 C 2.425699 1.342261 0.000000 14 H 2.133723 3.438830 3.919849 0.000000 15 H 1.100789 2.186041 3.393403 2.496536 0.000000 16 H 2.186041 1.100789 2.138712 4.312583 2.462707 17 H 3.438830 2.133723 1.101428 5.021172 4.312583 18 C 2.487312 2.896718 2.546722 2.191840 3.495842 19 H 3.207687 3.681737 3.294011 2.504612 4.129085 20 H 3.210384 3.684389 3.295326 2.508469 4.133289 21 C 2.896718 2.487312 1.482072 3.527824 3.996090 22 H 3.681702 3.207666 2.120225 4.194593 4.754149 23 H 3.684423 3.210405 2.121243 4.197889 4.758275 16 17 18 19 20 16 H 0.000000 17 H 2.496537 0.000000 18 C 3.996091 3.527825 0.000000 19 H 4.754190 4.194627 1.125425 0.000000 20 H 4.758235 4.197855 1.125768 1.801739 0.000000 21 C 3.495842 2.191840 1.521832 2.167481 2.168228 22 H 4.129067 2.504628 2.167482 2.254778 2.886872 23 H 4.133307 2.508454 2.168227 2.886839 2.256396 21 22 23 21 C 0.000000 22 H 1.125425 0.000000 23 H 1.125768 1.801739 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313930 0.6364710 0.5347172 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1383563627 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.916632644353E-01 A.U. after 11 cycles Convg = 0.4731D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.21D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=9.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433459 -0.000003169 -0.000244846 2 6 -0.000765492 0.000002774 -0.000488300 3 6 -0.000765488 -0.000002763 -0.000488294 4 6 -0.000433450 0.000003172 -0.000244833 5 1 -0.000084660 -0.000002848 -0.000050490 6 1 -0.000084660 0.000002850 -0.000050489 7 8 -0.000293644 0.000000000 -0.000114022 8 8 -0.000439325 -0.000002969 -0.000227413 9 8 -0.000439291 0.000002971 -0.000227381 10 6 0.000576865 -0.000006043 0.000334535 11 6 0.000781282 0.000003248 0.000479622 12 6 0.000781232 -0.000003255 0.000479584 13 6 0.000576815 0.000006037 0.000334499 14 1 0.000048316 -0.000000419 0.000027646 15 1 0.000081572 -0.000001108 0.000047975 16 1 0.000081559 0.000001105 0.000047969 17 1 0.000048304 0.000000418 0.000027639 18 6 0.000342677 0.000002700 0.000160240 19 1 0.000026197 -0.000001031 -0.000006329 20 1 0.000012821 -0.000000773 0.000024351 21 6 0.000342766 -0.000002697 0.000160298 22 1 0.000026215 0.000001037 -0.000006302 23 1 0.000012847 0.000000762 0.000024342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781282 RMS 0.000285803 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 11.90487 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668379 1.136402 -0.414491 2 6 0 -0.802740 0.674405 -1.545401 3 6 0 -0.802767 -0.674423 -1.545395 4 6 0 -1.668424 -1.136375 -0.414480 5 1 0 -0.289698 1.380202 -2.199058 6 1 0 -0.289753 -1.380246 -2.199045 7 8 0 -2.185414 0.000026 0.239310 8 8 0 -1.991946 2.223201 0.027081 9 8 0 -1.992034 -2.223158 0.027101 10 6 0 1.922597 1.409218 0.660371 11 6 0 1.234341 0.724265 1.587068 12 6 0 1.234286 -0.724145 1.587135 13 6 0 1.922500 -1.409235 0.660509 14 1 0 1.933866 2.510554 0.652960 15 1 0 0.653603 1.231463 2.372686 16 1 0 0.653500 -1.231226 2.372793 17 1 0 1.933686 -2.510573 0.653200 18 6 0 2.719261 0.760824 -0.408000 19 1 0 3.779932 1.127254 -0.322549 20 1 0 2.336669 1.128078 -1.401005 21 6 0 2.719233 -0.761001 -0.407907 22 1 0 3.779887 -1.127460 -0.322361 23 1 0 2.336675 -1.128361 -1.400885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497241 0.000000 3 C 2.303761 1.348829 0.000000 4 C 2.272777 2.303761 1.497241 0.000000 5 H 2.268232 1.090242 2.216303 3.379166 0.000000 6 H 3.379166 2.216303 1.090242 2.268232 2.760448 7 O 1.409301 2.356218 2.356218 1.409301 3.382936 8 O 1.216887 2.507126 3.504719 3.403880 2.926429 9 O 3.403880 3.504719 2.507126 1.216887 4.564858 10 C 3.758306 3.582295 4.078550 4.531091 3.615442 11 C 3.549913 3.736917 3.989795 3.986757 4.133727 12 C 3.986678 3.989762 3.736950 3.549947 4.591956 13 C 4.531038 4.078545 3.582323 3.758296 4.566388 14 H 4.000489 3.961470 4.739831 5.236031 3.788923 15 H 3.628911 4.216948 4.593993 4.332063 4.670415 16 H 4.331943 4.593942 4.216981 3.628942 5.348924 17 H 5.235959 4.739827 3.961494 4.000445 5.311962 18 C 4.403690 3.702113 3.969670 4.780291 3.556030 19 H 5.449095 4.764591 5.073709 5.900598 4.488559 20 H 4.124766 3.175305 3.622971 4.705503 2.756495 21 C 4.780306 3.969707 3.702142 4.403690 4.104466 22 H 5.900607 5.073758 4.764637 5.449097 5.135356 23 H 4.705591 3.623090 3.175380 4.124789 3.718576 6 7 8 9 10 6 H 0.000000 7 O 3.382936 0.000000 8 O 4.564859 2.241646 0.000000 9 O 2.926429 2.241646 4.446360 0.000000 10 C 4.566384 4.363355 4.048120 5.377687 0.000000 11 C 4.592003 3.746425 3.884495 4.640076 1.342245 12 C 4.133803 3.746386 4.639956 3.884571 2.425675 13 C 3.615516 4.363299 5.377612 4.048117 2.818453 14 H 5.311944 4.841727 3.985762 6.181620 1.101419 15 H 5.348988 3.758690 3.672103 4.943235 2.138682 16 H 4.670507 3.758612 4.943057 3.672200 3.393366 17 H 3.789013 4.841632 6.181524 3.985710 3.919814 18 C 4.104411 5.005363 4.952102 5.593725 1.482061 19 H 5.135284 6.096858 5.885399 6.683047 2.120219 20 H 3.718421 4.940887 4.687818 5.657556 2.121265 21 C 3.556071 5.005358 5.593736 4.952088 2.546703 22 H 4.488632 6.096845 6.683046 5.885385 3.293938 23 H 2.756562 4.940930 5.657652 4.687798 3.295382 11 12 13 14 15 11 C 0.000000 12 C 1.448410 0.000000 13 C 2.425675 1.342245 0.000000 14 H 2.133711 3.438804 3.919814 0.000000 15 H 1.100773 2.186020 3.393366 2.496518 0.000000 16 H 2.186020 1.100773 2.138682 4.312549 2.462689 17 H 3.438804 2.133711 1.101419 5.021128 4.312549 18 C 2.487291 2.896695 2.546703 2.191811 3.495805 19 H 3.207658 3.681696 3.293970 2.504615 4.129053 20 H 3.210416 3.684421 3.295351 2.508438 4.133296 21 C 2.896695 2.487291 1.482061 3.527791 3.996052 22 H 3.681658 3.207635 2.120217 4.194543 4.754098 23 H 3.684458 3.210439 2.121268 4.197885 4.758291 16 17 18 19 20 16 H 0.000000 17 H 2.496519 0.000000 18 C 3.996052 3.527791 0.000000 19 H 4.754142 4.194580 1.125432 0.000000 20 H 4.758247 4.197849 1.125749 1.801687 0.000000 21 C 3.495805 2.191811 1.521824 2.167458 2.168229 22 H 4.129033 2.504632 2.167459 2.254714 2.886833 23 H 4.133316 2.508421 2.168228 2.886797 2.256439 21 22 23 21 C 0.000000 22 H 1.125432 0.000000 23 H 1.125749 1.801687 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293574 0.6316241 0.5317432 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6173767265 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.918407866783E-01 A.U. after 11 cycles Convg = 0.4401D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411158 -0.000003068 -0.000229188 2 6 -0.000717182 0.000002630 -0.000450837 3 6 -0.000717182 -0.000002620 -0.000450834 4 6 -0.000411151 0.000003070 -0.000229179 5 1 -0.000079120 -0.000002725 -0.000046348 6 1 -0.000079121 0.000002726 -0.000046348 7 8 -0.000285392 0.000000000 -0.000111830 8 8 -0.000422119 -0.000002721 -0.000216187 9 8 -0.000422089 0.000002725 -0.000216155 10 6 0.000545290 -0.000005914 0.000311994 11 6 0.000736963 0.000003266 0.000446361 12 6 0.000736908 -0.000003274 0.000446319 13 6 0.000545232 0.000005908 0.000311954 14 1 0.000045534 -0.000000404 0.000025678 15 1 0.000076789 -0.000001069 0.000044433 16 1 0.000076776 0.000001066 0.000044427 17 1 0.000045523 0.000000404 0.000025670 18 6 0.000329460 0.000002575 0.000152368 19 1 0.000025088 -0.000000993 -0.000005334 20 1 0.000013125 -0.000000710 0.000022958 21 6 0.000329561 -0.000002570 0.000152435 22 1 0.000025109 0.000001000 -0.000005304 23 1 0.000013155 0.000000698 0.000022948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736963 RMS 0.000269204 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 12.16366 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675502 1.136397 -0.418374 2 6 0 -0.814947 0.674398 -1.553163 3 6 0 -0.814974 -0.674416 -1.553157 4 6 0 -1.675547 -1.136370 -0.418363 5 1 0 -0.305115 1.380226 -2.209289 6 1 0 -0.305170 -1.380270 -2.209277 7 8 0 -2.189261 0.000026 0.237989 8 8 0 -1.997456 2.223209 0.024313 9 8 0 -1.997544 -2.223166 0.024333 10 6 0 1.931996 1.409205 0.665682 11 6 0 1.246947 0.724259 1.594736 12 6 0 1.246891 -0.724139 1.594802 13 6 0 1.931898 -1.409222 0.665819 14 1 0 1.943180 2.510533 0.658168 15 1 0 0.668874 1.231455 2.382296 16 1 0 0.668768 -1.231218 2.382401 17 1 0 1.942997 -2.510552 0.658406 18 6 0 2.725006 0.760820 -0.405396 19 1 0 3.785978 1.127220 -0.323517 20 1 0 2.339160 1.128102 -1.397107 21 6 0 2.724981 -0.760997 -0.405301 22 1 0 3.785935 -1.127424 -0.323322 23 1 0 2.339173 -1.128388 -1.396987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497246 0.000000 3 C 2.303755 1.348814 0.000000 4 C 2.272767 2.303755 1.497246 0.000000 5 H 2.268214 1.090240 2.216308 3.379165 0.000000 6 H 3.379165 2.216308 1.090240 2.268214 2.760496 7 O 1.409290 2.356214 2.356214 1.409290 3.382917 8 O 1.216876 2.507105 3.504698 3.403875 2.926366 9 O 3.403875 3.504698 2.507105 1.216876 4.564846 10 C 3.776724 3.606787 4.100069 4.546369 3.642933 11 C 3.572560 3.763398 4.014604 4.006930 4.160505 12 C 4.006851 4.014570 3.763430 3.572592 4.616079 13 C 4.546316 4.100063 3.606813 3.776713 4.588191 14 H 4.017717 3.983546 4.758284 5.249191 3.815067 15 H 3.653613 4.242626 4.617569 4.352769 4.696110 16 H 4.352647 4.617515 4.242657 3.653641 5.371379 17 H 5.249117 4.758277 3.983568 4.017670 5.330651 18 C 4.416526 3.722380 3.988574 4.792115 3.580409 19 H 5.462311 4.783889 5.091823 5.912791 4.511894 20 H 4.132251 3.190391 3.636205 4.712075 2.777660 21 C 4.792131 3.988613 3.722411 4.416528 4.125614 22 H 5.912801 5.091875 4.783939 5.462317 5.155761 23 H 4.712171 3.636331 3.190474 4.132281 3.734332 6 7 8 9 10 6 H 0.000000 7 O 3.382917 0.000000 8 O 4.564846 2.241649 0.000000 9 O 2.926366 2.241649 4.446375 0.000000 10 C 4.588188 4.376467 4.063810 5.389502 0.000000 11 C 4.616127 3.764678 3.903746 4.656201 1.342231 12 C 4.160579 3.764638 4.656081 3.903820 2.425652 13 C 3.643005 4.376411 5.389426 4.063806 2.818427 14 H 5.330635 4.853479 4.001617 6.191846 1.101410 15 H 5.371444 3.779339 3.694993 4.960260 2.138654 16 H 4.696198 3.779258 4.960080 3.695086 3.393332 17 H 3.815154 4.853381 6.191748 4.001563 3.919779 18 C 4.125557 5.014257 4.962347 5.602796 1.482051 19 H 5.155685 6.106499 5.896633 6.692922 2.120207 20 H 3.734171 4.944966 4.693179 5.662022 2.121296 21 C 3.580453 5.014254 5.602809 4.962334 2.546685 22 H 4.511973 6.106487 6.692923 5.896622 3.293889 23 H 2.777735 4.945016 5.662124 4.693166 3.295417 11 12 13 14 15 11 C 0.000000 12 C 1.448398 0.000000 13 C 2.425652 1.342231 0.000000 14 H 2.133699 3.438779 3.919779 0.000000 15 H 1.100758 2.186000 3.393332 2.496500 0.000000 16 H 2.186000 1.100758 2.138654 4.312517 2.462673 17 H 3.438779 2.133699 1.101410 5.021084 4.312517 18 C 2.487272 2.896674 2.546685 2.191784 3.495770 19 H 3.207608 3.681635 3.293924 2.504628 4.128998 20 H 3.210474 3.684477 3.295382 2.508400 4.133331 21 C 2.896674 2.487272 1.482051 3.527759 3.996016 22 H 3.681595 3.207583 2.120204 4.194496 4.754025 23 H 3.684517 3.210499 2.121299 4.197882 4.758334 16 17 18 19 20 16 H 0.000000 17 H 2.496500 0.000000 18 C 3.996016 3.527759 0.000000 19 H 4.754074 4.194536 1.125439 0.000000 20 H 4.758286 4.197843 1.125729 1.801632 0.000000 21 C 3.495770 2.191783 1.521817 2.167433 2.168232 22 H 4.128977 2.504647 2.167434 2.254644 2.886793 23 H 4.133353 2.508381 2.168231 2.886754 2.256490 21 22 23 21 C 0.000000 22 H 1.125440 0.000000 23 H 1.125728 1.801632 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1273996 0.6268011 0.5287513 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0988040995 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.920076787033E-01 A.U. after 11 cycles Convg = 0.4560D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.10D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.94D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389832 -0.000003001 -0.000214169 2 6 -0.000671589 0.000002495 -0.000415765 3 6 -0.000671586 -0.000002487 -0.000415759 4 6 -0.000389825 0.000003005 -0.000214159 5 1 -0.000073891 -0.000002604 -0.000042495 6 1 -0.000073891 0.000002605 -0.000042494 7 8 -0.000277307 0.000000000 -0.000109172 8 8 -0.000404998 -0.000002493 -0.000204718 9 8 -0.000404973 0.000002496 -0.000204689 10 6 0.000515259 -0.000005710 0.000290483 11 6 0.000693513 0.000003229 0.000413939 12 6 0.000693450 -0.000003237 0.000413891 13 6 0.000515199 0.000005703 0.000290444 14 1 0.000042918 -0.000000388 0.000023827 15 1 0.000072046 -0.000001021 0.000040997 16 1 0.000072030 0.000001018 0.000040989 17 1 0.000042906 0.000000387 0.000023818 18 6 0.000317582 0.000002434 0.000145187 19 1 0.000024133 -0.000000945 -0.000004320 20 1 0.000013483 -0.000000648 0.000021600 21 6 0.000317699 -0.000002426 0.000145263 22 1 0.000024158 0.000000954 -0.000004287 23 1 0.000013516 0.000000634 0.000021589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693513 RMS 0.000253324 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 12.42244 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682689 1.136392 -0.422231 2 6 0 -0.827109 0.674392 -1.560781 3 6 0 -0.827136 -0.674409 -1.560775 4 6 0 -1.682734 -1.136365 -0.422220 5 1 0 -0.320426 1.380251 -2.219305 6 1 0 -0.320481 -1.380295 -2.219293 7 8 0 -2.193236 0.000026 0.236619 8 8 0 -2.003078 2.223217 0.021529 9 8 0 -2.003165 -2.223174 0.021549 10 6 0 1.941449 1.409191 0.670936 11 6 0 1.259555 0.724253 1.602296 12 6 0 1.259498 -0.724133 1.602361 13 6 0 1.941350 -1.409209 0.671073 14 1 0 1.952526 2.510511 0.663307 15 1 0 0.684085 1.231448 2.391740 16 1 0 0.683976 -1.231211 2.391843 17 1 0 1.952340 -2.510531 0.663543 18 6 0 2.730908 0.760816 -0.402753 19 1 0 3.792159 1.127185 -0.324327 20 1 0 2.341926 1.128129 -1.393203 21 6 0 2.730884 -0.760993 -0.402658 22 1 0 3.792120 -1.127386 -0.324125 23 1 0 2.341948 -1.128417 -1.393084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497251 0.000000 3 C 2.303748 1.348801 0.000000 4 C 2.272757 2.303748 1.497250 0.000000 5 H 2.268194 1.090238 2.216314 3.379165 0.000000 6 H 3.379165 2.216314 1.090238 2.268194 2.760546 7 O 1.409279 2.356209 2.356209 1.409279 3.382898 8 O 1.216865 2.507084 3.504678 3.403870 2.926303 9 O 3.403870 3.504678 2.507084 1.216866 4.564835 10 C 3.795235 3.631172 4.121528 4.561748 3.670206 11 C 3.595186 3.789685 4.039252 4.027112 4.187041 12 C 4.027032 4.039216 3.789715 3.595217 4.640013 13 C 4.561694 4.121520 3.631197 3.795222 4.609881 14 H 4.035019 4.005531 4.776691 5.262432 3.840996 15 H 3.678191 4.268073 4.640955 4.373413 4.721539 16 H 4.373289 4.640898 4.268100 3.678214 5.393630 17 H 5.262356 4.776682 4.005549 4.034969 5.349249 18 C 4.429590 3.742724 4.007563 4.804155 3.604747 19 H 5.475731 4.803278 5.110033 5.925175 4.535234 20 H 4.140094 3.205736 3.649682 4.718965 2.798951 21 C 4.804173 4.007605 3.742758 4.429595 4.146762 22 H 5.925188 5.110088 4.803334 5.475740 5.176195 23 H 4.719070 3.649817 3.205828 4.140133 3.750239 6 7 8 9 10 6 H 0.000000 7 O 3.382898 0.000000 8 O 4.564835 2.241652 0.000000 9 O 2.926302 2.241652 4.446392 0.000000 10 C 4.609880 4.389760 4.079665 5.401460 0.000000 11 C 4.640062 3.783034 3.923072 4.672412 1.342218 12 C 4.187113 3.782992 4.672291 3.923144 2.425630 13 C 3.670276 4.389703 5.401384 4.079659 2.818401 14 H 5.349235 4.865381 4.017614 6.202187 1.101402 15 H 5.393698 3.799990 3.717843 4.977302 2.138626 16 H 4.721624 3.799906 4.977120 3.717931 3.393300 17 H 3.841080 4.865281 6.202088 4.017556 3.919744 18 C 4.146703 5.023424 4.972852 5.612101 1.482041 19 H 5.176115 6.116380 5.908103 6.703009 2.120190 20 H 3.750070 4.949407 4.698909 5.666796 2.121332 21 C 3.604793 5.023424 5.612116 4.972842 2.546667 22 H 4.535319 6.116370 6.703010 5.908094 3.293836 23 H 2.799034 4.949465 5.666907 4.698903 3.295457 11 12 13 14 15 11 C 0.000000 12 C 1.448386 0.000000 13 C 2.425630 1.342218 0.000000 14 H 2.133688 3.438755 3.919744 0.000000 15 H 1.100743 2.185982 3.393300 2.496482 0.000000 16 H 2.185982 1.100743 2.138626 4.312487 2.462659 17 H 3.438755 2.133688 1.101402 5.021042 4.312487 18 C 2.487255 2.896654 2.546667 2.191757 3.495736 19 H 3.207540 3.681559 3.293875 2.504649 4.128924 20 H 3.210554 3.684553 3.295419 2.508356 4.133389 21 C 2.896654 2.487255 1.482041 3.527728 3.995981 22 H 3.681514 3.207512 2.120187 4.194452 4.753935 23 H 3.684597 3.210581 2.121335 4.197880 4.758399 16 17 18 19 20 16 H 0.000000 17 H 2.496483 0.000000 18 C 3.995981 3.527728 0.000000 19 H 4.753989 4.194496 1.125447 0.000000 20 H 4.758346 4.197836 1.125707 1.801576 0.000000 21 C 3.495736 2.191757 1.521809 2.167408 2.168237 22 H 4.128900 2.504669 2.167409 2.254570 2.886753 23 H 4.133413 2.508335 2.168236 2.886710 2.256547 21 22 23 21 C 0.000000 22 H 1.125448 0.000000 23 H 1.125707 1.801576 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255207 0.6219994 0.5257399 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5823565472 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.921644786612E-01 A.U. after 11 cycles Convg = 0.4410D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369485 -0.000002876 -0.000199793 2 6 -0.000628653 0.000002367 -0.000382998 3 6 -0.000628656 -0.000002360 -0.000382997 4 6 -0.000369481 0.000002878 -0.000199786 5 1 -0.000068977 -0.000002491 -0.000038912 6 1 -0.000068977 0.000002492 -0.000038911 7 8 -0.000269311 0.000000001 -0.000106078 8 8 -0.000388020 -0.000002333 -0.000193155 9 8 -0.000387998 0.000002338 -0.000193127 10 6 0.000486716 -0.000005444 0.000269993 11 6 0.000651083 0.000003135 0.000382491 12 6 0.000651013 -0.000003145 0.000382438 13 6 0.000486652 0.000005437 0.000269950 14 1 0.000040457 -0.000000366 0.000022085 15 1 0.000067367 -0.000000964 0.000037677 16 1 0.000067350 0.000000960 0.000037670 17 1 0.000040443 0.000000366 0.000022076 18 6 0.000306930 0.000002273 0.000138647 19 1 0.000023320 -0.000000890 -0.000003296 20 1 0.000013889 -0.000000587 0.000020281 21 6 0.000307063 -0.000002263 0.000138734 22 1 0.000023349 0.000000901 -0.000003257 23 1 0.000013926 0.000000570 0.000020268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651083 RMS 0.000238171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 12.68120 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689943 1.136387 -0.426058 2 6 0 -0.839232 0.674386 -1.568257 3 6 0 -0.839258 -0.674403 -1.568251 4 6 0 -1.689987 -1.136361 -0.426048 5 1 0 -0.335639 1.380277 -2.229110 6 1 0 -0.335694 -1.380321 -2.229097 7 8 0 -2.197344 0.000026 0.235203 8 8 0 -2.008811 2.223226 0.018736 9 8 0 -2.008898 -2.223183 0.018757 10 6 0 1.950960 1.409179 0.676131 11 6 0 1.272147 0.724247 1.609726 12 6 0 1.272088 -0.724128 1.609790 13 6 0 1.950859 -1.409196 0.676267 14 1 0 1.961912 2.510491 0.668376 15 1 0 0.699203 1.231442 2.400986 16 1 0 0.699091 -1.231206 2.401086 17 1 0 1.961723 -2.510510 0.668609 18 6 0 2.736989 0.760813 -0.400064 19 1 0 3.798501 1.127148 -0.324954 20 1 0 2.345006 1.128158 -1.389292 21 6 0 2.736969 -0.760989 -0.399966 22 1 0 3.798466 -1.127345 -0.324742 23 1 0 2.345039 -1.128450 -1.389173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497255 0.000000 3 C 2.303742 1.348789 0.000000 4 C 2.272748 2.303742 1.497255 0.000000 5 H 2.268174 1.090236 2.216321 3.379165 0.000000 6 H 3.379165 2.216321 1.090236 2.268174 2.760598 7 O 1.409269 2.356204 2.356204 1.409269 3.382880 8 O 1.216855 2.507064 3.504659 3.403866 2.926240 9 O 3.403866 3.504659 2.507064 1.216855 4.564824 10 C 3.813844 3.655457 4.142931 4.577233 3.697269 11 C 3.617769 3.815754 4.063716 4.047280 4.213313 12 C 4.047199 4.063679 3.815783 3.617798 4.663738 13 C 4.577178 4.142923 3.655480 3.813830 4.631463 14 H 4.052405 4.027433 4.795060 5.275761 3.866723 15 H 3.702598 4.293249 4.664113 4.393955 4.746666 16 H 4.393828 4.664053 4.293271 3.702617 5.415646 17 H 5.275682 4.795048 4.027447 4.052351 5.367763 18 C 4.442911 3.763177 4.026668 4.816437 3.629076 19 H 5.489383 4.822796 5.128371 5.937777 4.558618 20 H 4.148337 3.221383 3.663440 4.726210 2.820411 21 C 4.816458 4.026713 3.763215 4.442919 4.167938 22 H 5.937793 5.128431 4.822858 5.489396 5.196692 23 H 4.726326 3.663587 3.221487 4.148386 3.766330 6 7 8 9 10 6 H 0.000000 7 O 3.382880 0.000000 8 O 4.564825 2.241655 0.000000 9 O 2.926239 2.241655 4.446408 0.000000 10 C 4.631463 4.403243 4.095684 5.413563 0.000000 11 C 4.663789 3.801470 3.942445 4.688687 1.342206 12 C 4.213384 3.801427 4.688565 3.942514 2.425609 13 C 3.697337 4.403185 5.413486 4.095677 2.818375 14 H 5.367752 4.877446 4.033757 6.212649 1.101394 15 H 5.415717 3.820601 3.740601 4.994323 2.138599 16 H 4.746747 3.820512 4.994138 3.740683 3.393269 17 H 3.866802 4.877343 6.212547 4.033696 3.919711 18 C 4.167877 5.032893 4.983640 5.621662 1.482032 19 H 5.196608 6.126528 5.919830 6.713326 2.120170 20 H 3.766151 4.954252 4.705045 5.671911 2.121372 21 C 3.629125 5.032895 5.621680 4.983633 2.546650 22 H 4.558711 6.126520 6.713328 5.919825 3.293779 23 H 2.820504 4.954321 5.672032 4.705048 3.295503 11 12 13 14 15 11 C 0.000000 12 C 1.448375 0.000000 13 C 2.425609 1.342206 0.000000 14 H 2.133678 3.438732 3.919711 0.000000 15 H 1.100728 2.185964 3.393269 2.496465 0.000000 16 H 2.185964 1.100728 2.138599 4.312458 2.462648 17 H 3.438732 2.133678 1.101394 5.021001 4.312458 18 C 2.487238 2.896635 2.546650 2.191731 3.495704 19 H 3.207457 3.681470 3.293822 2.504676 4.128834 20 H 3.210651 3.684645 3.295460 2.508307 4.133466 21 C 2.896635 2.487238 1.482031 3.527698 3.995948 22 H 3.681419 3.207426 2.120167 4.194409 4.753830 23 H 3.684695 3.210682 2.121376 4.197878 4.758484 16 17 18 19 20 16 H 0.000000 17 H 2.496465 0.000000 18 C 3.995949 3.527698 0.000000 19 H 4.753890 4.194458 1.125456 0.000000 20 H 4.758424 4.197830 1.125685 1.801518 0.000000 21 C 3.495704 2.191730 1.521802 2.167381 2.168244 22 H 4.128807 2.504699 2.167382 2.254493 2.886713 23 H 4.133493 2.508284 2.168242 2.886665 2.256608 21 22 23 21 C 0.000000 22 H 1.125456 0.000000 23 H 1.125685 1.801517 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237228 0.6172182 0.5227087 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0679454208 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.923116697601E-01 A.U. after 11 cycles Convg = 0.4360D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.02D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=7.95D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350094 -0.000002739 -0.000186074 2 6 -0.000588343 0.000002247 -0.000352477 3 6 -0.000588343 -0.000002241 -0.000352474 4 6 -0.000350091 0.000002742 -0.000186067 5 1 -0.000064371 -0.000002384 -0.000035592 6 1 -0.000064372 0.000002385 -0.000035592 7 8 -0.000261358 0.000000001 -0.000102588 8 8 -0.000371268 -0.000002211 -0.000181606 9 8 -0.000371251 0.000002216 -0.000181582 10 6 0.000459623 -0.000005117 0.000250512 11 6 0.000609812 0.000002992 0.000352148 12 6 0.000609738 -0.000003001 0.000352092 13 6 0.000459552 0.000005111 0.000250465 14 1 0.000038139 -0.000000342 0.000020447 15 1 0.000062771 -0.000000898 0.000034492 16 1 0.000062751 0.000000894 0.000034484 17 1 0.000038124 0.000000341 0.000020436 18 6 0.000297405 0.000002095 0.000132695 19 1 0.000022642 -0.000000827 -0.000002265 20 1 0.000014331 -0.000000525 0.000018993 21 6 0.000297557 -0.000002083 0.000132795 22 1 0.000022675 0.000000840 -0.000002222 23 1 0.000014372 0.000000506 0.000018979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609812 RMS 0.000223753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 12.93993 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy Rx Coord 1 -0.04081 -12.93993 2 -0.04066 -12.68120 3 -0.04050 -12.42244 4 -0.04034 -12.16366 5 -0.04016 -11.90487 6 -0.03997 -11.64599 7 -0.03977 -11.38715 8 -0.03956 -11.12831 9 -0.03933 -10.86948 10 -0.03910 -10.61071 11 -0.03885 -10.35190 12 -0.03858 -10.09306 13 -0.03831 -9.83423 14 -0.03801 -9.57539 15 -0.03771 -9.31656 16 -0.03739 -9.05777 17 -0.03705 -8.79897 18 -0.03670 -8.54015 19 -0.03633 -8.28132 20 -0.03594 -8.02250 21 -0.03554 -7.76367 22 -0.03512 -7.50488 23 -0.03468 -7.24605 24 -0.03422 -6.98725 25 -0.03374 -6.72843 26 -0.03324 -6.46961 27 -0.03271 -6.21082 28 -0.03216 -5.95200 29 -0.03158 -5.69322 30 -0.03096 -5.43442 31 -0.03032 -5.17562 32 -0.02963 -4.91681 33 -0.02890 -4.65801 34 -0.02811 -4.39920 35 -0.02727 -4.14040 36 -0.02636 -3.88160 37 -0.02537 -3.62279 38 -0.02428 -3.36399 39 -0.02309 -3.10518 40 -0.02177 -2.84638 41 -0.02030 -2.58757 42 -0.01866 -2.32876 43 -0.01684 -2.06997 44 -0.01482 -1.81118 45 -0.01259 -1.55242 46 -0.01017 -1.29368 47 -0.00760 -1.03496 48 -0.00500 -0.77624 49 -0.00258 -0.51752 50 -0.00074 -0.25881 51 0.00000 0.00000 52 -0.00088 0.25886 53 -0.00360 0.51764 54 -0.00797 0.77642 55 -0.01365 1.03521 56 -0.02032 1.29399 57 -0.02773 1.55278 58 -0.03572 1.81158 59 -0.04416 2.07038 60 -0.05290 2.32919 61 -0.06178 2.58800 62 -0.07061 2.84681 63 -0.07911 3.10562 64 -0.08699 3.36442 65 -0.09389 3.62318 66 -0.09945 3.88180 67 -0.10337 4.13988 68 -0.10566 4.39581 69 -0.10678 4.64815 70 -0.10738 4.90153 71 -0.10779 5.15840 72 -0.10811 5.41657 73 -0.10835 5.67526 74 -0.10852 5.93402 75 -0.10863 6.19264 76 -0.10867 6.45091 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689943 1.136387 -0.426058 2 6 0 -0.839232 0.674386 -1.568257 3 6 0 -0.839258 -0.674403 -1.568251 4 6 0 -1.689987 -1.136361 -0.426048 5 1 0 -0.335639 1.380277 -2.229110 6 1 0 -0.335694 -1.380321 -2.229097 7 8 0 -2.197344 0.000026 0.235203 8 8 0 -2.008811 2.223226 0.018736 9 8 0 -2.008898 -2.223183 0.018757 10 6 0 1.950960 1.409179 0.676131 11 6 0 1.272147 0.724247 1.609726 12 6 0 1.272088 -0.724128 1.609790 13 6 0 1.950859 -1.409196 0.676267 14 1 0 1.961912 2.510491 0.668376 15 1 0 0.699203 1.231442 2.400986 16 1 0 0.699091 -1.231206 2.401086 17 1 0 1.961723 -2.510510 0.668609 18 6 0 2.736989 0.760813 -0.400064 19 1 0 3.798501 1.127148 -0.324954 20 1 0 2.345006 1.128158 -1.389292 21 6 0 2.736969 -0.760989 -0.399966 22 1 0 3.798466 -1.127345 -0.324742 23 1 0 2.345039 -1.128450 -1.389173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497255 0.000000 3 C 2.303742 1.348789 0.000000 4 C 2.272748 2.303742 1.497255 0.000000 5 H 2.268174 1.090236 2.216321 3.379165 0.000000 6 H 3.379165 2.216321 1.090236 2.268174 2.760598 7 O 1.409269 2.356204 2.356204 1.409269 3.382880 8 O 1.216855 2.507064 3.504659 3.403866 2.926240 9 O 3.403866 3.504659 2.507064 1.216855 4.564824 10 C 3.813844 3.655457 4.142931 4.577233 3.697269 11 C 3.617769 3.815754 4.063716 4.047280 4.213313 12 C 4.047199 4.063679 3.815783 3.617798 4.663738 13 C 4.577178 4.142923 3.655480 3.813830 4.631463 14 H 4.052405 4.027433 4.795060 5.275761 3.866723 15 H 3.702598 4.293249 4.664113 4.393955 4.746666 16 H 4.393828 4.664053 4.293271 3.702617 5.415646 17 H 5.275682 4.795048 4.027447 4.052351 5.367763 18 C 4.442911 3.763177 4.026668 4.816437 3.629076 19 H 5.489383 4.822796 5.128371 5.937777 4.558618 20 H 4.148337 3.221383 3.663440 4.726210 2.820411 21 C 4.816458 4.026713 3.763215 4.442919 4.167938 22 H 5.937793 5.128431 4.822858 5.489396 5.196692 23 H 4.726326 3.663587 3.221487 4.148386 3.766330 6 7 8 9 10 6 H 0.000000 7 O 3.382880 0.000000 8 O 4.564825 2.241655 0.000000 9 O 2.926239 2.241655 4.446408 0.000000 10 C 4.631463 4.403243 4.095684 5.413563 0.000000 11 C 4.663789 3.801470 3.942445 4.688687 1.342206 12 C 4.213384 3.801427 4.688565 3.942514 2.425609 13 C 3.697337 4.403185 5.413486 4.095677 2.818375 14 H 5.367752 4.877446 4.033757 6.212649 1.101394 15 H 5.415717 3.820601 3.740601 4.994323 2.138599 16 H 4.746747 3.820512 4.994138 3.740683 3.393269 17 H 3.866802 4.877343 6.212547 4.033696 3.919711 18 C 4.167877 5.032893 4.983640 5.621662 1.482032 19 H 5.196608 6.126528 5.919830 6.713326 2.120170 20 H 3.766151 4.954252 4.705045 5.671911 2.121372 21 C 3.629125 5.032895 5.621680 4.983633 2.546650 22 H 4.558711 6.126520 6.713328 5.919825 3.293779 23 H 2.820504 4.954321 5.672032 4.705048 3.295503 11 12 13 14 15 11 C 0.000000 12 C 1.448375 0.000000 13 C 2.425609 1.342206 0.000000 14 H 2.133678 3.438732 3.919711 0.000000 15 H 1.100728 2.185964 3.393269 2.496465 0.000000 16 H 2.185964 1.100728 2.138599 4.312458 2.462648 17 H 3.438732 2.133678 1.101394 5.021001 4.312458 18 C 2.487238 2.896635 2.546650 2.191731 3.495704 19 H 3.207457 3.681470 3.293822 2.504676 4.128834 20 H 3.210651 3.684645 3.295460 2.508307 4.133466 21 C 2.896635 2.487238 1.482031 3.527698 3.995948 22 H 3.681419 3.207426 2.120167 4.194409 4.753830 23 H 3.684695 3.210682 2.121376 4.197878 4.758484 16 17 18 19 20 16 H 0.000000 17 H 2.496465 0.000000 18 C 3.995949 3.527698 0.000000 19 H 4.753890 4.194458 1.125456 0.000000 20 H 4.758424 4.197830 1.125685 1.801518 0.000000 21 C 3.495704 2.191730 1.521802 2.167381 2.168244 22 H 4.128807 2.504699 2.167382 2.254493 2.886713 23 H 4.133493 2.508284 2.168242 2.886665 2.256608 21 22 23 21 C 0.000000 22 H 1.125456 0.000000 23 H 1.125685 1.801517 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237228 0.6172182 0.5227087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55634 -1.45924 -1.42799 -1.38946 -1.27614 Alpha occ. eigenvalues -- -1.16899 -1.16829 -0.98592 -0.88891 -0.84602 Alpha occ. eigenvalues -- -0.84011 -0.83663 -0.68996 -0.65156 -0.64936 Alpha occ. eigenvalues -- -0.64567 -0.61608 -0.60836 -0.58727 -0.56860 Alpha occ. eigenvalues -- -0.56457 -0.56035 -0.55924 -0.52130 -0.49998 Alpha occ. eigenvalues -- -0.47196 -0.46954 -0.44742 -0.43950 -0.43856 Alpha occ. eigenvalues -- -0.43632 -0.42923 -0.42798 -0.33085 Alpha virt. eigenvalues -- -0.05385 0.00699 0.04009 0.04021 0.04967 Alpha virt. eigenvalues -- 0.06820 0.07368 0.08636 0.12447 0.12967 Alpha virt. eigenvalues -- 0.13145 0.13258 0.13438 0.13815 0.14855 Alpha virt. eigenvalues -- 0.15354 0.15407 0.16335 0.16596 0.16963 Alpha virt. eigenvalues -- 0.18170 0.18313 0.18432 0.20521 0.20625 Alpha virt. eigenvalues -- 0.21271 0.21518 0.21733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.682706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.682706 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811619 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811619 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 O 6.252228 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.229966 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.229966 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164220 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140099 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140100 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164219 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.872636 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862254 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862254 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872636 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128756 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.907948 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.923741 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.128757 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907948 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.923739 Mulliken atomic charges: 1 1 C 0.317294 2 C -0.149942 3 C -0.149942 4 C 0.317294 5 H 0.188381 6 H 0.188381 7 O -0.252228 8 O -0.229966 9 O -0.229966 10 C -0.164220 11 C -0.140099 12 C -0.140100 13 C -0.164219 14 H 0.127364 15 H 0.137746 16 H 0.137746 17 H 0.127364 18 C -0.128756 19 H 0.092052 20 H 0.076259 21 C -0.128757 22 H 0.092052 23 H 0.076261 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.317294 2 C 0.038440 3 C 0.038439 4 C 0.317294 7 O -0.252228 8 O -0.229966 9 O -0.229966 10 C -0.036856 11 C -0.002353 12 C -0.002354 13 C -0.036855 18 C 0.039555 21 C 0.039556 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.089045 2 C -0.215717 3 C -0.215717 4 C 1.089045 5 H 0.193237 6 H 0.193237 7 O -0.820078 8 O -0.665424 9 O -0.665424 10 C -0.116919 11 C -0.120893 12 C -0.120896 13 C -0.116917 14 H 0.107334 15 H 0.122960 16 H 0.122960 17 H 0.107334 18 C -0.041591 19 H 0.039619 20 H 0.018398 21 C -0.041593 22 H 0.039619 23 H 0.018401 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.089045 2 C -0.022480 3 C -0.022480 4 C 1.089045 5 H 0.000000 6 H 0.000000 7 O -0.820078 8 O -0.665424 9 O -0.665424 10 C -0.009585 11 C 0.002067 12 C 0.002064 13 C -0.009583 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.016426 19 H 0.000000 20 H 0.000000 21 C 0.016426 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0607 Y= -0.0001 Z= -3.7370 Tot= 4.8304 N-N= 4.430679454208D+02 E-N=-7.887787855219D+02 KE=-4.662632684395D+01 Exact polarizability: 55.973 0.001 130.654 -31.029 0.000 72.663 Approx polarizability: 41.142 0.001 113.827 -26.289 0.000 57.683 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350094 -0.000002739 -0.000186074 2 6 -0.000588343 0.000002247 -0.000352477 3 6 -0.000588343 -0.000002241 -0.000352474 4 6 -0.000350091 0.000002742 -0.000186067 5 1 -0.000064371 -0.000002384 -0.000035592 6 1 -0.000064372 0.000002385 -0.000035592 7 8 -0.000261358 0.000000001 -0.000102588 8 8 -0.000371268 -0.000002211 -0.000181606 9 8 -0.000371251 0.000002216 -0.000181582 10 6 0.000459623 -0.000005117 0.000250512 11 6 0.000609812 0.000002992 0.000352148 12 6 0.000609738 -0.000003001 0.000352092 13 6 0.000459552 0.000005111 0.000250465 14 1 0.000038139 -0.000000342 0.000020447 15 1 0.000062771 -0.000000898 0.000034492 16 1 0.000062751 0.000000894 0.000034484 17 1 0.000038124 0.000000341 0.000020436 18 6 0.000297405 0.000002095 0.000132695 19 1 0.000022642 -0.000000827 -0.000002265 20 1 0.000014331 -0.000000525 0.000018993 21 6 0.000297557 -0.000002083 0.000132795 22 1 0.000022675 0.000000840 -0.000002222 23 1 0.000014372 0.000000506 0.000018979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609812 RMS 0.000223753 This type of calculation cannot be archived. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 7 minutes 9.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 20:52:17 2011.