Entering Link 1 = C:\G09W\l1.exe PID= 3212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\IRC_ENDO_AM1_SL2010.chk ---------------------------------------------------- # irc=(maxpoints=120,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=120,44=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=700000,71=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=120,44=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.30345 1.35729 0.29682 C -2.40169 0.76141 -0.51589 C -2.40168 -0.76155 -0.51571 C -1.30338 -1.35721 0.29706 C -0.84604 -0.69847 1.43614 C -0.84609 0.69876 1.43602 H -1.15342 2.4443 0.1915 H -3.37629 1.12954 -0.08837 H -3.37624 -1.1296 -0.08801 H -1.15319 -2.44421 0.19184 H -0.3489 -1.25414 2.24575 H -0.34899 1.25462 2.24553 H -2.35246 1.14416 -1.5699 H -2.35254 -1.14456 -1.56962 C 1.46688 -1.13965 -0.24328 C 0.27728 -0.70423 -1.02624 C 0.27733 0.70427 -1.02623 C 1.46698 1.13958 -0.24326 O 2.15482 -0.00007 0.21853 H -0.14227 -1.34889 -1.80269 H -0.14216 1.34899 -1.80267 O 1.94953 2.21951 0.05788 O 1.94935 -2.21963 0.05784 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 = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 -1.303454 1.357285 0.296819 2 6 0 -2.401691 0.761413 -0.515889 3 6 0 -2.401676 -0.761552 -0.515705 4 6 0 -1.303375 -1.357207 0.297060 5 6 0 -0.846038 -0.698466 1.436141 6 6 0 -0.846086 0.698759 1.436018 7 1 0 -1.153418 2.444302 0.191495 8 1 0 -3.376291 1.129538 -0.088365 9 1 0 -3.376235 -1.129598 -0.088013 10 1 0 -1.153189 -2.444213 0.191844 11 1 0 -0.348895 -1.254140 2.245751 12 1 0 -0.348990 1.254621 2.245529 13 1 0 -2.352462 1.144160 -1.569896 14 1 0 -2.352538 -1.144558 -1.569622 15 6 0 1.466882 -1.139650 -0.243278 16 6 0 0.277281 -0.704226 -1.026240 17 6 0 0.277329 0.704267 -1.026226 18 6 0 1.466980 1.139580 -0.243261 19 8 0 2.154819 -0.000066 0.218531 20 1 0 -0.142274 -1.348890 -1.802691 21 1 0 -0.142158 1.348985 -1.802666 22 8 0 1.949527 2.219512 0.057876 23 8 0 1.949346 -2.219625 0.057841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490531 0.000000 3 C 2.521063 1.522965 0.000000 4 C 2.714492 2.521058 1.490522 0.000000 5 C 2.394451 2.891665 2.496736 1.393055 0.000000 6 C 1.393060 2.496753 2.891642 2.394438 1.397225 7 H 1.102366 2.211491 3.512233 3.805930 3.394203 8 H 2.120587 1.126116 2.169957 3.260281 3.473888 9 H 3.260231 2.169962 1.126119 2.120574 2.985099 10 H 3.805915 3.512219 2.211491 1.102365 2.165698 11 H 3.395447 3.987867 3.475945 2.172338 1.100633 12 H 2.172329 3.475955 3.987842 3.395442 2.171800 13 H 2.151852 1.122430 2.178412 3.292863 3.834168 14 H 3.292931 2.178416 1.122430 2.151851 3.391630 15 C 3.768441 4.319052 3.896526 2.830834 2.892177 16 C 2.915311 3.096037 2.727773 2.162402 2.706510 17 C 2.162350 2.727794 3.096179 2.915371 3.048420 18 C 2.830969 3.896659 4.319147 3.768389 3.398361 19 O 3.715936 4.677714 4.677671 3.715791 3.312926 20 H 3.616582 3.348761 2.665745 2.399412 3.377628 21 H 2.399274 2.665807 3.349038 3.616732 3.895815 22 O 3.373783 4.624755 5.305535 4.840609 4.269589 23 O 4.840672 5.305401 4.624535 3.373601 3.468113 6 7 8 9 10 6 C 0.000000 7 H 2.165689 0.000000 8 H 2.985172 2.597709 0.000000 9 H 3.473790 4.218033 2.259136 0.000000 10 H 3.394194 4.888515 4.218103 2.597781 0.000000 11 H 2.171792 4.306472 4.505013 3.824494 2.506331 12 H 1.100634 2.506292 3.824560 4.504901 4.306475 13 H 3.391618 2.496112 1.800937 2.900701 4.173536 14 H 3.834200 4.173648 2.900639 1.800929 2.496058 15 C 3.398471 4.460909 5.350658 4.845616 2.959052 16 C 3.048448 3.666471 4.194149 3.795970 2.560767 17 C 2.706425 2.560782 3.795969 4.194262 3.666470 18 C 2.892158 2.959358 4.845758 5.350701 4.460737 19 O 3.313014 4.113405 5.653615 5.653527 4.113087 20 H 3.895825 4.403123 4.420451 3.666976 2.489950 21 H 3.377482 2.489788 3.666961 4.420708 4.403249 22 O 3.468057 3.113945 5.438177 6.292977 5.603135 23 O 4.269751 5.603322 6.292907 5.437945 3.113538 11 12 13 14 15 11 H 0.000000 12 H 2.508761 0.000000 13 H 4.932067 4.310866 0.000000 14 H 4.310877 4.932103 2.288718 0.000000 15 C 3.083086 3.901805 4.643608 4.043165 0.000000 16 C 3.376452 3.864424 3.260006 2.721232 1.489219 17 C 3.864369 3.376321 2.721192 3.260312 2.329823 18 C 3.901599 3.083027 4.043281 4.643839 2.279230 19 O 3.457008 3.457169 4.982299 4.982331 1.408963 20 H 4.054818 4.817581 3.339824 2.231892 2.250541 21 H 4.817539 4.054574 2.231945 3.340336 3.348732 22 O 4.704870 3.316628 4.723678 5.698551 3.406994 23 O 3.316779 4.705179 5.698257 4.723411 1.220570 16 17 18 19 20 16 C 0.000000 17 C 1.408493 0.000000 18 C 2.329820 1.489228 0.000000 19 O 2.360179 2.360185 1.408960 0.000000 20 H 1.092929 2.234820 3.348732 3.343845 0.000000 21 H 2.234825 1.092927 2.250538 3.343842 2.697875 22 O 3.538355 2.503496 1.220569 2.234834 4.535508 23 O 2.503491 3.538359 3.406992 2.234834 2.931660 21 22 23 21 H 0.000000 22 O 2.931651 0.000000 23 O 4.535510 4.439137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577890 0.8581287 0.6509770 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.6246074989 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Requested convergence on RMS density matrix=1.00D-08 within 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=899243. SCF Done: E(RAM1) = -0.515047998073E-01 A.U. after 15 cycles Convg = 0.6909D-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=811133. 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=7.51D-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 -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.97000 -0.89294 -0.87035 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 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -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 -- 0.11753 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 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083419 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150356 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150344 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861272 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847282 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909898 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206908 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678888 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258664 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826733 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265271 Mulliken atomic charges: 1 1 C -0.083424 2 C -0.140039 3 C -0.140039 4 C -0.083419 5 C -0.150356 6 C -0.150344 7 H 0.138722 8 H 0.099378 9 H 0.099376 10 H 0.138728 11 H 0.152718 12 H 0.152716 13 H 0.090102 14 H 0.090103 15 C 0.321116 16 C -0.206908 17 C -0.206879 18 C 0.321112 19 O -0.258664 20 H 0.173268 21 H 0.173267 22 O -0.265266 23 O -0.265271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055298 2 C 0.049442 3 C 0.049441 4 C 0.055309 5 C 0.002361 6 C 0.002372 15 C 0.321116 16 C -0.033639 17 C -0.033612 18 C 0.321112 19 O -0.258664 22 O -0.265266 23 O -0.265271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066544 2 C -0.041899 3 C -0.041896 4 C -0.066504 5 C -0.188997 6 C -0.188969 7 H 0.098170 8 H 0.050500 9 H 0.050498 10 H 0.098172 11 H 0.147455 12 H 0.147452 13 H 0.036082 14 H 0.036086 15 C 1.114999 16 C -0.150745 17 C -0.150650 18 C 1.114972 19 O -0.809740 20 H 0.116803 21 H 0.116793 22 O -0.711016 23 O -0.711025 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031626 2 C 0.044684 3 C 0.044688 4 C 0.031668 5 C -0.041542 6 C -0.041517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114999 16 C -0.033941 17 C -0.033857 18 C 1.114972 19 O -0.809740 20 H 0.000000 21 H 0.000000 22 O -0.711016 23 O -0.711025 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8570 Y= 0.0003 Z= -1.9278 Tot= 6.1661 N-N= 4.686246074989D+02 E-N=-8.394525121282D+02 KE=-4.711712171985D+01 Exact polarizability: 98.588 0.000 121.593 -0.851 0.000 82.630 Approx polarizability: 66.325 0.000 116.027 -0.817 0.000 72.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000929 0.000002244 -0.000002110 2 6 -0.000001941 -0.000000193 -0.000000179 3 6 -0.000008476 0.000000336 -0.000002298 4 6 0.000006442 -0.000005398 -0.000009435 5 6 0.000005169 -0.000011223 -0.000000017 6 6 0.000002882 0.000014768 -0.000001215 7 1 0.000000464 0.000000495 0.000000559 8 1 0.000000339 -0.000000004 0.000000601 9 1 0.000000372 0.000000941 0.000000631 10 1 -0.000001614 -0.000001380 0.000003358 11 1 -0.000002039 -0.000001441 -0.000000654 12 1 -0.000002295 -0.000000101 0.000000152 13 1 -0.000000130 0.000000328 0.000000033 14 1 0.000000487 0.000000346 -0.000000336 15 6 0.000007912 -0.000003153 -0.000001392 16 6 -0.000005024 -0.000001192 0.000005929 17 6 -0.000004236 0.000001033 0.000004324 18 6 0.000002719 0.000002594 0.000001568 19 8 0.000000947 0.000000288 -0.000000277 20 1 -0.000001303 -0.000000333 0.000002586 21 1 0.000000137 0.000000525 -0.000002323 22 8 -0.000000461 -0.000000217 -0.000000102 23 8 -0.000001282 0.000000737 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014768 RMS 0.000003553 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 -1.372868 1.353337 0.272114 2 6 0 -2.484276 0.761478 -0.527320 3 6 0 -2.484261 -0.761615 -0.527136 4 6 0 -1.372792 -1.353258 0.272355 5 6 0 -0.926939 -0.693705 1.427819 6 6 0 -0.926986 0.694001 1.427697 7 1 0 -1.232202 2.443041 0.178634 8 1 0 -3.455912 1.130839 -0.095443 9 1 0 -3.455857 -1.130895 -0.095092 10 1 0 -1.231973 -2.442951 0.178983 11 1 0 -0.442296 -1.256849 2.239822 12 1 0 -0.442390 1.257331 2.239600 13 1 0 -2.438688 1.143519 -1.581975 14 1 0 -2.438763 -1.143915 -1.581700 15 6 0 1.383682 -1.139657 -0.254960 16 6 0 0.183188 -0.710627 -1.025397 17 6 0 0.183235 0.710672 -1.025383 18 6 0 1.383779 1.139589 -0.254943 19 8 0 2.072000 -0.000064 0.205713 20 1 0 -0.209349 -1.342668 -1.827788 21 1 0 -0.209230 1.342762 -1.827768 22 8 0 1.867802 2.219266 0.046320 23 8 0 1.867621 -2.219377 0.046285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491516 0.000000 3 C 2.519329 1.523093 0.000000 4 C 2.706596 2.519323 1.491507 0.000000 5 C 2.392674 2.892305 2.500343 1.403173 0.000000 6 C 1.403178 2.500360 2.892282 2.392662 1.387706 7 H 1.102715 2.212175 3.512205 3.800058 3.390107 8 H 2.126894 1.125621 2.170678 3.262730 3.470590 9 H 3.262682 2.170683 1.125623 2.126881 2.984262 10 H 3.800043 3.512192 2.212176 1.102714 2.170829 11 H 3.398663 3.987531 3.474326 2.178542 1.100617 12 H 2.178533 3.474337 3.987507 3.398658 2.168022 13 H 2.148869 1.122644 2.178141 3.287639 3.836618 14 H 3.287709 2.178144 1.122644 2.148869 3.397868 15 C 3.753851 4.318517 3.895893 2.814576 2.893024 16 C 2.892196 3.087157 2.714065 2.125607 2.692756 17 C 2.125553 2.714086 3.087299 2.892257 3.036933 18 C 2.814708 3.896025 4.318611 3.753800 3.395891 19 O 3.701786 4.677279 4.677237 3.701644 3.311845 20 H 3.609960 3.360646 2.684129 2.400898 3.396332 21 H 2.400765 2.684193 3.360925 3.610114 3.906553 22 O 3.361958 4.625451 5.306125 4.828610 4.266676 23 O 4.828671 5.305990 4.625232 3.361777 3.470717 6 7 8 9 10 6 C 0.000000 7 H 2.170820 0.000000 8 H 2.984334 2.596514 0.000000 9 H 3.470492 4.218126 2.261734 0.000000 10 H 3.390099 4.885992 4.218197 2.596587 0.000000 11 H 2.168014 4.308321 4.498488 3.814346 2.505491 12 H 1.100618 2.505452 3.814412 4.498376 4.308326 13 H 3.397857 2.498821 1.801300 2.901450 4.173715 14 H 3.836649 4.173826 2.901389 1.801292 2.498768 15 C 3.396001 4.457194 5.348109 4.842187 2.954410 16 C 3.036962 3.660416 4.183164 3.779516 2.540503 17 C 2.692670 2.540516 3.779513 4.183276 3.660416 18 C 2.893003 2.954714 4.842327 5.348152 4.457022 19 O 3.311931 4.109410 5.650438 5.650351 4.109093 20 H 3.906560 4.404947 4.433896 3.686042 2.506694 21 H 3.396193 2.506539 3.686029 4.434156 4.405074 22 O 3.470660 3.110885 5.435688 6.291655 5.600221 23 O 4.266838 5.600408 6.291585 5.435458 3.110479 11 12 13 14 15 11 H 0.000000 12 H 2.514180 0.000000 13 H 4.934924 4.313071 0.000000 14 H 4.313081 4.934959 2.287435 0.000000 15 C 3.093844 3.911895 4.645898 4.046152 0.000000 16 C 3.369161 3.863213 3.259121 2.715114 1.489572 17 C 3.863158 3.369029 2.715074 3.259426 2.336309 18 C 3.911690 3.093784 4.046268 4.646129 2.279246 19 O 3.469696 3.469856 4.984969 4.985000 1.408784 20 H 4.075179 4.833007 3.348358 2.251744 2.247832 21 H 4.832969 4.074941 2.251798 3.348871 3.342678 22 O 4.715017 3.327580 4.728047 5.701574 3.406979 23 O 3.327730 4.715325 5.701280 4.727780 1.220959 16 17 18 19 20 16 C 0.000000 17 C 1.421299 0.000000 18 C 2.336305 1.489583 0.000000 19 O 2.363925 2.363933 1.408781 0.000000 20 H 1.094254 2.239236 3.342679 3.338003 0.000000 21 H 2.239241 1.094253 2.247830 3.338000 2.685430 22 O 3.545530 2.502434 1.220959 2.234398 4.529262 23 O 2.502427 3.545535 3.406978 2.234398 2.931651 21 22 23 21 H 0.000000 22 O 2.931643 0.000000 23 O 4.529263 4.438644 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598747 0.8602489 0.6520747 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.8241684956 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=899243. SCF Done: E(RAM1) = -0.523848445637E-01 A.U. after 14 cycles Convg = 0.4063D-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=811133. 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=6.88D-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 0.007513732 -0.002180219 -0.008289001 2 6 -0.000410653 0.000067990 0.000065380 3 6 -0.000417521 -0.000067841 0.000063356 4 6 0.007517471 0.002176184 -0.008296511 5 6 0.000798645 0.002673548 0.002108333 6 6 0.000796702 -0.002669779 0.002107803 7 1 0.000082007 -0.000095324 -0.000012264 8 1 0.000121392 0.000052599 0.000183983 9 1 0.000121388 -0.000051593 0.000183987 10 1 0.000079905 0.000094380 -0.000009489 11 1 -0.000641493 -0.000104558 0.000219274 12 1 -0.000641694 0.000102975 0.000220061 13 1 -0.000191955 -0.000035484 -0.000016041 14 1 -0.000191327 0.000036131 -0.000016395 15 6 -0.000487524 -0.000071746 -0.000092801 16 6 -0.007538046 -0.004717261 0.006895107 17 6 -0.007538224 0.004717742 0.006893052 18 6 -0.000493340 0.000071353 -0.000089544 19 8 -0.000613629 0.000000490 -0.001081823 20 1 0.000908019 0.000587354 -0.000368797 21 1 0.000909644 -0.000587422 -0.000373806 22 8 0.000158586 -0.000267328 -0.000147335 23 8 0.000157914 0.000267811 -0.000146529 ------------------------------------------------------------------- Cartesian Forces: Max 0.008296511 RMS 0.002808032 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 = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 0.25887 # 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 -1.360419 1.349615 0.258605 2 6 0 -2.484972 0.761554 -0.527224 3 6 0 -2.484963 -0.761689 -0.527042 4 6 0 -1.360341 -1.349539 0.258837 5 6 0 -0.925711 -0.689148 1.431066 6 6 0 -0.925760 0.689447 1.430949 7 1 0 -1.230674 2.442097 0.178294 8 1 0 -3.453845 1.132073 -0.091682 9 1 0 -3.453795 -1.132119 -0.091330 10 1 0 -1.230475 -2.442017 0.178673 11 1 0 -0.454329 -1.259746 2.245341 12 1 0 -0.454426 1.260217 2.245131 13 1 0 -2.442517 1.142766 -1.582534 14 1 0 -2.442594 -1.143155 -1.582264 15 6 0 1.382789 -1.139649 -0.255222 16 6 0 0.171024 -0.717666 -1.013529 17 6 0 0.171071 0.717710 -1.013524 18 6 0 1.382878 1.139583 -0.255200 19 8 0 2.071250 -0.000064 0.204397 20 1 0 -0.194069 -1.335617 -1.840597 21 1 0 -0.193918 1.335691 -1.840619 22 8 0 1.868049 2.219017 0.046181 23 8 0 1.867869 -2.219128 0.046147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.517826 1.523243 0.000000 4 C 2.699154 2.517816 1.492632 0.000000 5 C 2.391693 2.893222 2.504140 1.413909 0.000000 6 C 1.413910 2.504153 2.893206 2.391687 1.378595 7 H 1.103086 2.212520 3.512120 3.794707 3.386316 8 H 2.133649 1.125032 2.171315 3.265581 3.468007 9 H 3.265529 2.171317 1.125033 2.133644 2.984145 10 H 3.794700 3.512110 2.212527 1.103086 2.175756 11 H 3.402482 3.987013 3.472412 2.185204 1.100375 12 H 2.185200 3.472424 3.986995 3.402479 2.164448 13 H 2.145580 1.122855 2.177801 3.282276 3.839062 14 H 3.282347 2.177801 1.122855 2.145582 3.404000 15 C 3.739739 4.318348 3.895671 2.798763 2.894078 16 C 2.870069 3.078782 2.700533 2.088841 2.679494 17 C 2.088798 2.700550 3.078929 2.870129 3.026251 18 C 2.798891 3.895788 4.318441 3.739681 3.393720 19 O 3.687943 4.677017 4.676982 3.687799 3.310790 20 H 3.602429 3.372137 2.702409 2.401668 3.414235 21 H 2.401596 2.702512 3.372444 3.602599 3.916557 22 O 3.350223 4.626206 5.306780 4.816878 4.263851 23 O 4.816940 5.306641 4.625994 3.350039 3.473172 6 7 8 9 10 6 C 0.000000 7 H 2.175752 0.000000 8 H 2.984215 2.594521 0.000000 9 H 3.467909 4.217817 2.264192 0.000000 10 H 3.386312 4.884113 4.217888 2.594587 0.000000 11 H 2.164447 4.310340 4.492167 3.804355 2.504253 12 H 1.100375 2.504239 3.804422 4.492052 4.310340 13 H 3.403987 2.501467 1.801538 2.901978 4.173915 14 H 3.839097 4.174008 2.901917 1.801536 2.501435 15 C 3.393842 4.455001 5.346073 4.839366 2.951877 16 C 3.026281 3.656406 4.172651 3.763182 2.521693 17 C 2.679418 2.521672 3.763177 4.172764 3.656438 18 C 2.894051 2.952138 4.839492 5.346110 4.454853 19 O 3.310880 4.107010 5.647661 5.647577 4.106725 20 H 3.916537 4.406994 4.446835 3.705018 2.525017 21 H 3.414145 2.524878 3.705047 4.447123 4.407161 22 O 3.473117 3.109551 5.433508 6.290552 5.598539 23 O 4.264018 5.598701 6.290484 5.433286 3.109176 11 12 13 14 15 11 H 0.000000 12 H 2.519963 0.000000 13 H 4.937366 4.314779 0.000000 14 H 4.314783 4.937404 2.285921 0.000000 15 C 3.105195 3.922560 4.648026 4.049026 0.000000 16 C 3.362313 3.862910 3.258155 2.708413 1.490461 17 C 3.862855 3.362200 2.708374 3.258455 2.343729 18 C 3.922348 3.105140 4.049132 4.648250 2.279232 19 O 3.482930 3.483094 4.987311 4.987345 1.408504 20 H 4.094921 4.847608 3.356263 2.271485 2.244615 21 H 4.847595 4.094742 2.271569 3.356780 3.335686 22 O 4.725626 3.338948 4.732019 5.704181 3.406899 23 O 3.339082 4.725931 5.703890 4.731758 1.221229 16 17 18 19 20 16 C 0.000000 17 C 1.435375 0.000000 18 C 2.343720 1.490472 0.000000 19 O 2.368365 2.368377 1.408503 0.000000 20 H 1.095079 2.243552 3.335695 3.331272 0.000000 21 H 2.243554 1.095082 2.244615 3.331263 2.671308 22 O 3.553447 2.501326 1.221229 2.233975 4.521911 23 O 2.501317 3.553455 3.406900 2.233977 2.931208 21 22 23 21 H 0.000000 22 O 2.931209 0.000000 23 O 4.521901 4.438145 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617193 0.8622327 0.6530816 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.0030944961 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=899243. SCF Done: E(RAM1) = -0.551003148603E-01 A.U. after 14 cycles Convg = 0.3272D-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=811133. 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=4.12D-08 Max=4.13D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.05D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.28D-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 0.015496530 -0.004699519 -0.016344406 2 6 -0.000772291 0.000096379 0.000087802 3 6 -0.000773995 -0.000095801 0.000087232 4 6 0.015493984 0.004697798 -0.016347267 5 6 0.001432595 0.004612729 0.003671559 6 6 0.001432298 -0.004611979 0.003674424 7 1 0.000162554 -0.000181239 -0.000039562 8 1 0.000250670 0.000133777 0.000406078 9 1 0.000250534 -0.000133495 0.000406062 10 1 0.000161963 0.000181487 -0.000039230 11 1 -0.001304089 -0.000267121 0.000509619 12 1 -0.001304152 0.000266923 0.000509912 13 1 -0.000416935 -0.000084215 -0.000052275 14 1 -0.000417112 0.000084310 -0.000052332 15 6 -0.001105559 -0.000092933 -0.000127744 16 6 -0.015153144 -0.008513182 0.014280291 17 6 -0.015154079 0.008513335 0.014275857 18 6 -0.001109041 0.000093625 -0.000126512 19 8 -0.001238758 0.000000817 -0.002278376 20 1 0.001644956 0.000963570 -0.000958380 21 1 0.001645999 -0.000964912 -0.000958443 22 8 0.000388081 -0.000516242 -0.000292418 23 8 0.000388987 0.000515888 -0.000291891 ------------------------------------------------------------------- Cartesian Forces: Max 0.016347267 RMS 0.005607870 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.51766 # 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 -1.347653 1.345719 0.245180 2 6 0 -2.485553 0.761616 -0.527150 3 6 0 -2.485546 -0.761752 -0.526969 4 6 0 -1.347576 -1.345644 0.245410 5 6 0 -0.924563 -0.685323 1.433974 6 6 0 -0.924612 0.685622 1.433859 7 1 0 -1.229080 2.440808 0.177773 8 1 0 -3.451365 1.133468 -0.087536 9 1 0 -3.451316 -1.133512 -0.087185 10 1 0 -1.228884 -2.440728 0.178154 11 1 0 -0.466992 -1.262784 2.250843 12 1 0 -0.467090 1.263253 2.250635 13 1 0 -2.446655 1.141957 -1.583100 14 1 0 -2.446734 -1.142345 -1.582830 15 6 0 1.381824 -1.139672 -0.255277 16 6 0 0.158651 -0.724409 -1.001593 17 6 0 0.158697 0.724453 -1.001590 18 6 0 1.381910 1.139606 -0.255254 19 8 0 2.070497 -0.000063 0.202958 20 1 0 -0.179360 -1.327910 -1.851904 21 1 0 -0.179203 1.327977 -1.851932 22 8 0 1.868308 2.218715 0.045995 23 8 0 1.868128 -2.218826 0.045961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494151 0.000000 3 C 2.516436 1.523368 0.000000 4 C 2.691363 2.516424 1.494147 0.000000 5 C 2.391102 2.894190 2.507550 1.423955 0.000000 6 C 1.423956 2.507562 2.894175 2.391098 1.370945 7 H 1.103549 2.212539 3.511660 3.788909 3.382819 8 H 2.140411 1.124423 2.172042 3.268452 3.465217 9 H 3.268403 2.172045 1.124424 2.140407 2.983166 10 H 3.788902 3.511649 2.212546 1.103549 2.179711 11 H 3.406250 3.986230 3.470135 2.191816 1.100049 12 H 2.191813 3.470148 3.986213 3.406248 2.161750 13 H 2.142879 1.123032 2.177391 3.277130 3.841673 14 H 3.277204 2.177392 1.123032 2.142882 3.409836 15 C 3.725274 4.318034 3.895278 2.782578 2.894723 16 C 2.847600 3.070046 2.686715 2.051748 2.665871 17 C 2.051705 2.686732 3.070193 2.847660 3.015442 18 C 2.782702 3.895392 4.318126 3.725216 3.391707 19 O 3.673780 4.676623 4.676589 3.673637 3.309889 20 H 3.593183 3.382251 2.719280 2.400786 3.430050 21 H 2.400722 2.719386 3.382560 3.593354 3.925063 22 O 3.338292 4.626849 5.307307 4.804824 4.261461 23 O 4.804885 5.307168 4.626639 3.338110 3.475246 6 7 8 9 10 6 C 0.000000 7 H 2.179709 0.000000 8 H 2.983235 2.591926 0.000000 9 H 3.465120 4.217144 2.266980 0.000000 10 H 3.382815 4.881536 4.217214 2.591992 0.000000 11 H 2.161750 4.312190 4.485145 3.793320 2.502813 12 H 1.100049 2.502802 3.793388 4.485029 4.312190 13 H 3.409824 2.504032 1.801728 2.902562 4.173801 14 H 3.841709 4.173894 2.902501 1.801727 2.504001 15 C 3.391832 4.452436 5.343690 4.836066 2.948967 16 C 3.015472 3.651753 4.161661 3.746381 2.502560 17 C 2.665798 2.502538 3.746376 4.161774 3.651787 18 C 2.894694 2.949221 4.836189 5.343725 4.452290 19 O 3.309979 4.104350 5.644488 5.644405 4.104068 20 H 3.925042 4.407350 4.458407 3.722597 2.541850 21 H 3.429968 2.541720 3.722630 4.458698 4.407518 22 O 3.475190 3.108134 5.430885 6.289162 5.596469 23 O 4.261628 5.596629 6.289094 5.430665 3.107764 11 12 13 14 15 11 H 0.000000 12 H 2.526036 0.000000 13 H 4.939733 4.316354 0.000000 14 H 4.316357 4.939772 2.284302 0.000000 15 C 3.116715 3.933462 4.650398 4.052192 0.000000 16 C 3.355535 3.862556 3.257160 2.701950 1.491839 17 C 3.862501 3.355426 2.701911 3.257459 2.351167 18 C 3.933248 3.116661 4.052295 4.650621 2.279279 19 O 3.496733 3.496898 4.989877 4.989911 1.408175 20 H 4.113333 4.860838 3.363499 2.290812 2.240970 21 H 4.860826 4.113165 2.290898 3.364016 3.327973 22 O 4.736646 3.350736 4.736271 5.706959 3.406786 23 O 3.350867 4.736951 5.706668 4.736012 1.221396 16 17 18 19 20 16 C 0.000000 17 C 1.448862 0.000000 18 C 2.351157 1.491852 0.000000 19 O 2.372925 2.372939 1.408175 0.000000 20 H 1.096127 2.247111 3.327986 3.323776 0.000000 21 H 2.247112 1.096129 2.240968 3.323765 2.655887 22 O 3.561228 2.500604 1.221396 2.233493 4.513702 23 O 2.500593 3.561237 3.406788 2.233497 2.930500 21 22 23 21 H 0.000000 22 O 2.930502 0.000000 23 O 4.513687 4.437541 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636684 0.8642916 0.6541118 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.2001723071 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=899243. SCF Done: E(RAM1) = -0.594749596270E-01 A.U. after 13 cycles Convg = 0.7852D-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=811133. 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 0.022455381 -0.006991835 -0.022925863 2 6 -0.000863544 0.000105302 0.000080167 3 6 -0.000865251 -0.000104521 0.000079815 4 6 0.022451219 0.006990120 -0.022928781 5 6 0.001860282 0.005475774 0.004521029 6 6 0.001860264 -0.005475065 0.004524076 7 1 0.000246925 -0.000267838 -0.000095119 8 1 0.000410813 0.000215163 0.000638615 9 1 0.000410683 -0.000214826 0.000638582 10 1 0.000246537 0.000267778 -0.000095056 11 1 -0.001912132 -0.000422102 0.000742987 12 1 -0.001912171 0.000421911 0.000743170 13 1 -0.000636649 -0.000123196 -0.000079354 14 1 -0.000636804 0.000123236 -0.000079368 15 6 -0.001769314 -0.000107509 0.000136274 16 6 -0.021654610 -0.011254526 0.020505803 17 6 -0.021655949 0.011254282 0.020501877 18 6 -0.001773022 0.000108247 0.000137313 19 8 -0.001752247 0.000000934 -0.003506375 20 1 0.002138209 0.001315815 -0.001265529 21 1 0.002138839 -0.001316756 -0.001266073 22 8 0.000605622 -0.000793430 -0.000504368 23 8 0.000606920 0.000793043 -0.000503821 ------------------------------------------------------------------- Cartesian Forces: Max 0.022928781 RMS 0.007939906 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.77645 # 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 -1.334514 1.341586 0.231893 2 6 0 -2.485962 0.761665 -0.527115 3 6 0 -2.485956 -0.761800 -0.526934 4 6 0 -1.334440 -1.341512 0.232122 5 6 0 -0.923528 -0.682255 1.436427 6 6 0 -0.923578 0.682554 1.436314 7 1 0 -1.227218 2.439128 0.176887 8 1 0 -3.448335 1.135042 -0.082850 9 1 0 -3.448287 -1.135084 -0.082499 10 1 0 -1.227025 -2.439049 0.177268 11 1 0 -0.480283 -1.265979 2.256236 12 1 0 -0.480381 1.266447 2.256028 13 1 0 -2.451198 1.141136 -1.583667 14 1 0 -2.451277 -1.141524 -1.583398 15 6 0 1.380715 -1.139714 -0.255092 16 6 0 0.146078 -0.730691 -0.989520 17 6 0 0.146123 0.730735 -0.989519 18 6 0 1.380800 1.139648 -0.255069 19 8 0 2.069736 -0.000063 0.201362 20 1 0 -0.165710 -1.319715 -1.861342 21 1 0 -0.165550 1.319776 -1.861373 22 8 0 1.868584 2.218358 0.045750 23 8 0 1.868404 -2.218469 0.045717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496073 0.000000 3 C 2.515128 1.523464 0.000000 4 C 2.683098 2.515113 1.496068 0.000000 5 C 2.390763 2.895099 2.510437 1.433115 0.000000 6 C 1.433116 2.510449 2.895086 2.390759 1.364809 7 H 1.104145 2.212225 3.510801 3.782563 3.379601 8 H 2.147083 1.123808 2.172877 3.271250 3.461997 9 H 3.271203 2.172880 1.123808 2.147079 2.981039 10 H 3.782557 3.510790 2.212232 1.104144 2.182640 11 H 3.409849 3.985113 3.467413 2.198255 1.099675 12 H 2.198252 3.467426 3.985096 3.409848 2.159992 13 H 2.140893 1.123170 2.176938 3.272274 3.844411 14 H 3.272350 2.176939 1.123169 2.140895 3.415302 15 C 3.710320 4.317456 3.894594 2.765894 2.894831 16 C 2.824595 3.060814 2.672556 2.014311 2.651721 17 C 2.014268 2.672573 3.060961 2.824656 3.004316 18 C 2.766015 3.894705 4.317547 3.710261 3.389752 19 O 3.659218 4.676034 4.676001 3.659078 3.309140 20 H 3.581935 3.390556 2.734128 2.397706 3.443243 21 H 2.397648 2.734236 3.390866 3.582106 3.931686 22 O 3.326141 4.627331 5.307666 4.792365 4.259510 23 O 4.792426 5.307527 4.627123 3.325961 3.476912 6 7 8 9 10 6 C 0.000000 7 H 2.182638 0.000000 8 H 2.981108 2.588719 0.000000 9 H 3.461901 4.216090 2.270126 0.000000 10 H 3.379598 4.878177 4.216160 2.588785 0.000000 11 H 2.159991 4.313864 4.477227 3.780987 2.501165 12 H 1.099675 2.501155 3.781054 4.477111 4.313864 13 H 3.415290 2.506484 1.801880 2.903252 4.173394 14 H 3.844448 4.173487 2.903191 1.801879 2.506453 15 C 3.389879 4.449273 5.340778 4.832088 2.945423 16 C 3.004346 3.646122 4.150038 3.729032 2.483001 17 C 2.651650 2.482978 3.729028 4.150151 3.646156 18 C 2.894800 2.945673 4.832207 5.340811 4.449128 19 O 3.309230 4.101239 5.640776 5.640694 4.100960 20 H 3.931664 4.405687 4.468164 3.738139 2.556409 21 H 3.443167 2.556285 3.738175 4.468456 4.405855 22 O 3.476856 3.106433 5.427682 6.287379 5.593883 23 O 4.259678 5.594041 6.287312 5.427464 3.106066 11 12 13 14 15 11 H 0.000000 12 H 2.532425 0.000000 13 H 4.942020 4.317764 0.000000 14 H 4.317765 4.942059 2.282659 0.000000 15 C 3.128262 3.944492 4.653057 4.055683 0.000000 16 C 3.348700 3.861942 3.256162 2.695873 1.493657 17 C 3.861887 3.348593 2.695833 3.256460 2.358427 18 C 3.944277 3.128208 4.055783 4.653280 2.279362 19 O 3.511075 3.511239 4.992745 4.992781 1.407801 20 H 4.129926 4.872370 3.369917 2.309290 2.236933 21 H 4.872360 4.129765 2.309377 3.370433 3.319663 22 O 4.748054 3.362901 4.740877 5.710002 3.406635 23 O 3.363029 4.748359 5.709711 4.740620 1.221491 16 17 18 19 20 16 C 0.000000 17 C 1.461426 0.000000 18 C 2.358416 1.493671 0.000000 19 O 2.377494 2.377509 1.407801 0.000000 20 H 1.097376 2.249813 3.319679 3.315637 0.000000 21 H 2.249813 1.097379 2.236930 3.315623 2.639491 22 O 3.568711 2.500335 1.221491 2.232950 4.504810 23 O 2.500321 3.568721 3.406638 2.232955 2.929548 21 22 23 21 H 0.000000 22 O 2.929550 0.000000 23 O 4.504791 4.436827 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658000 0.8664690 0.6551855 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.4234869413 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=899243. SCF Done: E(RAM1) = -0.651579491839E-01 A.U. after 13 cycles Convg = 0.7145D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.30D+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 0.028124685 -0.009007105 -0.027736717 2 6 -0.000644942 0.000093865 0.000022056 3 6 -0.000646806 -0.000092889 0.000021823 4 6 0.028119343 0.009005111 -0.027739875 5 6 0.002039505 0.005395663 0.004586438 6 6 0.002039617 -0.005395033 0.004589416 7 1 0.000359571 -0.000374592 -0.000193392 8 1 0.000600234 0.000292843 0.000880131 9 1 0.000600095 -0.000292426 0.000880080 10 1 0.000359236 0.000374525 -0.000193446 11 1 -0.002425129 -0.000550238 0.000892720 12 1 -0.002425141 0.000550025 0.000892861 13 1 -0.000846739 -0.000146169 -0.000096155 14 1 -0.000846861 0.000146186 -0.000096134 15 6 -0.002529324 -0.000124788 0.000669266 16 6 -0.026748333 -0.012736030 0.025417342 17 6 -0.026750189 0.012735799 0.025413261 18 6 -0.002533386 0.000125635 0.000670250 19 8 -0.002152898 0.000001028 -0.004731665 20 1 0.002357253 0.001610566 -0.001290039 21 1 0.002357792 -0.001611550 -0.001290512 22 8 0.000795393 -0.001094424 -0.000784153 23 8 0.000797023 0.001093999 -0.000783557 ------------------------------------------------------------------- Cartesian Forces: Max 0.028124685 RMS 0.009723248 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.03525 # 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 -1.321039 1.337215 0.218772 2 6 0 -2.486155 0.761698 -0.527121 3 6 0 -2.486149 -0.761832 -0.526940 4 6 0 -1.320968 -1.337142 0.219000 5 6 0 -0.922616 -0.679854 1.438396 6 6 0 -0.922666 0.680154 1.438284 7 1 0 -1.224959 2.437050 0.175523 8 1 0 -3.444690 1.136777 -0.077565 9 1 0 -3.444642 -1.136816 -0.077213 10 1 0 -1.224767 -2.436971 0.175904 11 1 0 -0.494094 -1.269294 2.261398 12 1 0 -0.494192 1.269761 2.261191 13 1 0 -2.456156 1.140355 -1.584216 14 1 0 -2.456236 -1.140742 -1.583947 15 6 0 1.379414 -1.139764 -0.254651 16 6 0 0.133361 -0.736472 -0.977302 17 6 0 0.133405 0.736515 -0.977303 18 6 0 1.379497 1.139699 -0.254628 19 8 0 2.068968 -0.000062 0.199595 20 1 0 -0.153445 -1.311203 -1.868771 21 1 0 -0.153281 1.311259 -1.868805 22 8 0 1.868875 2.217947 0.045438 23 8 0 1.868696 -2.218059 0.045405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498357 0.000000 3 C 2.513876 1.523530 0.000000 4 C 2.674357 2.513859 1.498351 0.000000 5 C 2.390563 2.895856 2.512748 1.441401 0.000000 6 C 1.441402 2.512760 2.895843 2.390560 1.360008 7 H 1.104870 2.211590 3.509545 3.775663 3.376589 8 H 2.153575 1.123198 2.173811 3.273900 3.458199 9 H 3.273856 2.173815 1.123199 2.153571 2.977667 10 H 3.775657 3.509534 2.211597 1.104869 2.184638 11 H 3.413217 3.983601 3.464192 2.204475 1.099274 12 H 2.204473 3.464207 3.983584 3.413216 2.159060 13 H 2.139629 1.123268 2.176476 3.267756 3.847218 14 H 3.267835 2.176478 1.123268 2.139632 3.420375 15 C 3.694861 4.316529 3.893527 2.748702 2.894351 16 C 2.801080 3.051071 2.658064 1.976617 2.637023 17 C 1.976574 2.658080 3.051219 2.801142 2.992806 18 C 2.748820 3.893636 4.316618 3.694803 3.387747 19 O 3.644287 4.675205 4.675173 3.644149 3.308523 20 H 3.568646 3.396834 2.746603 2.392189 3.453632 21 H 2.392135 2.746713 3.397143 3.568816 3.936240 22 O 3.313802 4.627609 5.307819 4.779527 4.257935 23 O 4.779586 5.307680 4.627402 3.313624 3.478207 6 7 8 9 10 6 C 0.000000 7 H 2.184635 0.000000 8 H 2.977735 2.584951 0.000000 9 H 3.458103 4.214664 2.273593 0.000000 10 H 3.376586 4.874021 4.214733 2.585018 0.000000 11 H 2.159059 4.315324 4.468327 3.767279 2.499328 12 H 1.099274 2.499319 3.767347 4.468211 4.315325 13 H 3.420363 2.508775 1.802002 2.904078 4.172721 14 H 3.847256 4.172814 2.904018 1.802001 2.508744 15 C 3.387875 4.445380 5.337226 4.827320 2.941069 16 C 2.992837 3.639406 4.137757 3.711137 2.462944 17 C 2.636953 2.462921 3.711132 4.137868 3.639441 18 C 2.894319 2.941316 4.827436 5.337257 4.445235 19 O 3.308613 4.097567 5.636457 5.636376 4.097289 20 H 3.936218 4.401895 4.475860 3.751276 2.568225 21 H 3.453561 2.568107 3.751314 4.476151 4.402061 22 O 3.478150 3.104309 5.423839 6.285137 5.590698 23 O 4.258104 5.590856 6.285071 5.423623 3.103944 11 12 13 14 15 11 H 0.000000 12 H 2.539055 0.000000 13 H 4.944173 4.318936 0.000000 14 H 4.318935 4.944212 2.281097 0.000000 15 C 3.139636 3.955461 4.655994 4.059463 0.000000 16 C 3.341673 3.860911 3.255214 2.690254 1.495834 17 C 3.860856 3.341568 2.690215 3.255511 2.365415 18 C 3.955246 3.139581 4.059561 4.656216 2.279462 19 O 3.525800 3.525964 4.995927 4.995963 1.407389 20 H 4.144404 4.882015 3.375439 2.326592 2.232584 21 H 4.882006 4.144250 2.326678 3.375953 3.310915 22 O 4.759722 3.375308 4.745827 5.713342 3.406442 23 O 3.375434 4.760025 5.713051 4.745570 1.221536 16 17 18 19 20 16 C 0.000000 17 C 1.472987 0.000000 18 C 2.365402 1.495848 0.000000 19 O 2.382008 2.382025 1.407389 0.000000 20 H 1.098767 2.251698 3.310934 3.307015 0.000000 21 H 2.251698 1.098770 2.232579 3.306998 2.622462 22 O 3.575835 2.500499 1.221536 2.232346 4.495428 23 O 2.500484 3.575846 3.406446 2.232351 2.928397 21 22 23 21 H 0.000000 22 O 2.928400 0.000000 23 O 4.495406 4.436006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681461 0.8687833 0.6563121 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.6766951853 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=899243. SCF Done: E(RAM1) = -0.718249337644E-01 A.U. after 13 cycles Convg = 0.3748D-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=811133. 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=5.90D-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 95.83 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 0.032673548 -0.010758862 -0.031144786 2 6 -0.000178892 0.000069879 -0.000069067 3 6 -0.000180923 -0.000068700 -0.000069217 4 6 0.032667314 0.010756690 -0.031148234 5 6 0.002032900 0.004817272 0.004094090 6 6 0.002033101 -0.004816800 0.004096933 7 1 0.000497635 -0.000490141 -0.000323422 8 1 0.000807244 0.000361724 0.001121357 9 1 0.000807094 -0.000361221 0.001121285 10 1 0.000497300 0.000490062 -0.000323544 11 1 -0.002841952 -0.000650193 0.000965744 12 1 -0.002841943 0.000649954 0.000965859 13 1 -0.001041268 -0.000152238 -0.000102458 14 1 -0.001041363 0.000152246 -0.000102404 15 6 -0.003377358 -0.000135696 0.001373228 16 6 -0.030635590 -0.013287349 0.029278494 17 6 -0.030637826 0.013287068 0.029274222 18 6 -0.003381760 0.000136648 0.001374162 19 8 -0.002468717 0.000001128 -0.005920021 20 1 0.002354427 0.001833657 -0.001119550 21 1 0.002354884 -0.001834675 -0.001119966 22 8 0.000950102 -0.001398594 -0.001111669 23 8 0.000952042 0.001398143 -0.001111034 ------------------------------------------------------------------- Cartesian Forces: Max 0.032673548 RMS 0.011074117 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.29405 # 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 -1.307283 1.332630 0.205831 2 6 0 -2.486106 0.761717 -0.527167 3 6 0 -2.486101 -0.761851 -0.526986 4 6 0 -1.307214 -1.332558 0.206057 5 6 0 -0.921826 -0.677998 1.439889 6 6 0 -0.921875 0.678297 1.439778 7 1 0 -1.222234 2.434599 0.173641 8 1 0 -3.440410 1.138640 -0.071680 9 1 0 -3.440363 -1.138677 -0.071329 10 1 0 -1.222044 -2.434521 0.174021 11 1 0 -0.508301 -1.272685 2.266225 12 1 0 -0.508399 1.273151 2.266019 13 1 0 -2.461499 1.139658 -1.584722 14 1 0 -2.461580 -1.140045 -1.584452 15 6 0 1.377896 -1.139815 -0.253952 16 6 0 0.120558 -0.741766 -0.964947 17 6 0 0.120602 0.741810 -0.964949 18 6 0 1.377976 1.139750 -0.253928 19 8 0 2.068192 -0.000062 0.197659 20 1 0 -0.142754 -1.302543 -1.874208 21 1 0 -0.142588 1.302594 -1.874244 22 8 0 1.869177 2.217487 0.045054 23 8 0 1.868999 -2.217598 0.045021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500950 0.000000 3 C 2.512665 1.523569 0.000000 4 C 2.665188 2.512646 1.500943 0.000000 5 C 2.390419 2.896387 2.514475 1.448901 0.000000 6 C 1.448902 2.514488 2.896375 2.390417 1.356295 7 H 1.105715 2.210665 3.507925 3.768255 3.373706 8 H 2.159832 1.122602 2.174828 3.276352 3.453734 9 H 3.276310 2.174832 1.122603 2.159828 2.973051 10 H 3.768249 3.507913 2.210673 1.105714 2.185847 11 H 3.416323 3.981651 3.460444 2.210461 1.098857 12 H 2.210459 3.460458 3.981635 3.416324 2.158795 13 H 2.139049 1.123328 2.176039 3.263604 3.850031 14 H 3.263684 2.176041 1.123328 2.139051 3.425050 15 C 3.678936 4.315203 3.892027 2.731039 2.893284 16 C 2.777152 3.040857 2.643272 1.938767 2.621806 17 C 1.938724 2.643288 3.041004 2.777213 2.980899 18 C 2.731153 3.892133 4.315292 3.678878 3.385605 19 O 3.629045 4.674110 4.674079 3.628909 3.308012 20 H 3.553424 3.401027 2.756561 2.384192 3.461249 21 H 2.384140 2.756671 3.401337 3.553594 3.938710 22 O 3.301320 4.627654 5.307742 4.766361 4.256653 23 O 4.766419 5.307604 4.627449 3.301145 3.479185 6 7 8 9 10 6 C 0.000000 7 H 2.185844 0.000000 8 H 2.973119 2.580697 0.000000 9 H 3.453639 4.212886 2.277317 0.000000 10 H 3.373704 4.869120 4.212956 2.580765 0.000000 11 H 2.158794 4.316545 4.458425 3.752213 2.497320 12 H 1.098857 2.497312 3.752281 4.458309 4.316547 13 H 3.425039 2.510875 1.802099 2.905054 4.171831 14 H 3.850068 4.171924 2.904995 1.802098 2.510845 15 C 3.385735 4.440715 5.332978 4.821719 2.935832 16 C 2.980931 3.631635 4.124845 3.692729 2.442385 17 C 2.621737 2.442362 3.692724 4.124955 3.631670 18 C 2.893251 2.936076 4.821832 5.333007 4.440570 19 O 3.308101 4.093294 5.631508 5.631428 4.093018 20 H 3.938688 4.396043 4.481408 3.761841 2.577107 21 H 3.461182 2.576995 3.761880 4.481699 4.396208 22 O 3.479128 3.101692 5.419340 6.282403 5.586900 23 O 4.256822 5.587057 6.282339 5.419127 3.101329 11 12 13 14 15 11 H 0.000000 12 H 2.545836 0.000000 13 H 4.946127 4.319794 0.000000 14 H 4.319792 4.946166 2.279703 0.000000 15 C 3.150664 3.966203 4.659173 4.063472 0.000000 16 C 3.334338 3.859355 3.254366 2.685116 1.498283 17 C 3.859300 3.334235 2.685078 3.254662 2.372091 18 C 3.965988 3.150610 4.063568 4.659394 2.279565 19 O 3.540742 3.540905 4.999394 4.999431 1.406946 20 H 4.156645 4.889721 3.380048 2.342503 2.228022 21 H 4.889713 4.156496 2.342588 3.380560 3.301905 22 O 4.771509 3.387820 4.751067 5.716971 3.406205 23 O 3.387943 4.771811 5.716681 4.750812 1.221550 16 17 18 19 20 16 C 0.000000 17 C 1.483576 0.000000 18 C 2.372078 1.498299 0.000000 19 O 2.386431 2.386449 1.406947 0.000000 20 H 1.100254 2.252883 3.301927 3.298085 0.000000 21 H 2.252882 1.100257 2.228017 3.298067 2.605137 22 O 3.582589 2.501049 1.221550 2.231685 4.485759 23 O 2.501032 3.582601 3.406210 2.231691 2.927100 21 22 23 21 H 0.000000 22 O 2.927103 0.000000 23 O 4.485735 4.435085 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707141 0.8712396 0.6574948 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 469.9607980142 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=899243. SCF Done: E(RAM1) = -0.792392177549E-01 A.U. after 13 cycles Convg = 0.3049D-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=811133. 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 94.12 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 0.036327379 -0.012259085 -0.033576547 2 6 0.000455390 0.000040406 -0.000171551 3 6 0.000453204 -0.000039010 -0.000171645 4 6 0.036320502 0.012256828 -0.033580336 5 6 0.001913533 0.004088647 0.003291508 6 6 0.001913805 -0.004088381 0.003294205 7 1 0.000649556 -0.000603124 -0.000468588 8 1 0.001020609 0.000419108 0.001353458 9 1 0.001020449 -0.000418520 0.001353364 10 1 0.000649195 0.000603033 -0.000468755 11 1 -0.003175881 -0.000725820 0.000977984 12 1 -0.003175858 0.000725550 0.000978082 13 1 -0.001215648 -0.000143398 -0.000098860 14 1 -0.001215721 0.000143409 -0.000098776 15 6 -0.004277367 -0.000135383 0.002161273 16 6 -0.033591754 -0.013297709 0.032366339 17 6 -0.033594219 0.013297284 0.032361812 18 6 -0.004282053 0.000136441 0.002162154 19 8 -0.002730397 0.000001226 -0.007048212 20 1 0.002201154 0.001989444 -0.000841683 21 1 0.002201528 -0.001990476 -0.000842051 22 8 0.001065171 -0.001691355 -0.001466922 23 8 0.001067423 0.001690886 -0.001466251 ------------------------------------------------------------------- Cartesian Forces: Max 0.036327379 RMS 0.012117503 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.55285 # 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 -1.293309 1.327865 0.193069 2 6 0 -2.485805 0.761724 -0.527247 3 6 0 -2.485801 -0.761858 -0.527067 4 6 0 -1.293243 -1.327793 0.193293 5 6 0 -0.921152 -0.676564 1.440941 6 6 0 -0.921201 0.676864 1.440831 7 1 0 -1.219031 2.431824 0.171253 8 1 0 -3.435506 1.140597 -0.065229 9 1 0 -3.435460 -1.140630 -0.064879 10 1 0 -1.218842 -2.431746 0.171632 11 1 0 -0.522799 -1.276115 2.270644 12 1 0 -0.522897 1.276580 2.270438 13 1 0 -2.467177 1.139076 -1.585160 14 1 0 -2.467258 -1.139464 -1.584890 15 6 0 1.376151 -1.139862 -0.253006 16 6 0 0.107725 -0.746623 -0.952468 17 6 0 0.107767 0.746666 -0.952473 18 6 0 1.376230 1.139798 -0.252982 19 8 0 2.067404 -0.000062 0.195559 20 1 0 -0.133688 -1.293870 -1.877790 21 1 0 -0.133521 1.293918 -1.877828 22 8 0 1.869483 2.216980 0.044598 23 8 0 1.869305 -2.217092 0.044565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503801 0.000000 3 C 2.511488 1.523582 0.000000 4 C 2.655658 2.511467 1.503794 0.000000 5 C 2.390277 2.896649 2.515642 1.455739 0.000000 6 C 1.455739 2.515655 2.896638 2.390275 1.353428 7 H 1.106670 2.209491 3.505989 3.760414 3.370892 8 H 2.165825 1.122024 2.175906 3.278578 3.448565 9 H 3.278539 2.175910 1.122025 2.165820 2.967254 10 H 3.760409 3.505977 2.209500 1.106669 2.186419 11 H 3.419169 3.979243 3.456157 2.216222 1.098432 12 H 2.216220 3.456172 3.979227 3.419170 2.159038 13 H 2.139090 1.123352 2.175651 3.259826 3.852795 14 H 3.259909 2.175653 1.123352 2.139092 3.429340 15 C 3.662606 4.313461 3.890074 2.712963 2.891661 16 C 2.752935 3.030234 2.628227 1.900852 2.606128 17 C 1.900808 2.628243 3.030381 2.752997 2.968618 18 C 2.713074 3.890177 4.313549 3.662548 3.383270 19 O 3.613555 4.672737 4.672707 3.613422 3.307582 20 H 3.536478 3.403217 2.764042 2.373838 3.466287 21 H 2.373789 2.764152 3.403526 3.536646 3.939212 22 O 3.288741 4.627451 5.307426 4.752932 4.255587 23 O 4.752989 5.307287 4.627248 3.288569 3.479906 6 7 8 9 10 6 C 0.000000 7 H 2.186416 0.000000 8 H 2.967321 2.576035 0.000000 9 H 3.448470 4.210790 2.281227 0.000000 10 H 3.370892 4.863570 4.210859 2.576104 0.000000 11 H 2.159037 4.317521 4.447546 3.735856 2.495157 12 H 1.098432 2.495149 3.735924 4.447430 4.317523 13 H 3.429330 2.512778 1.802180 2.906181 4.170783 14 H 3.852833 4.170876 2.906123 1.802179 2.512748 15 C 3.383402 4.435302 5.328021 4.815288 2.929722 16 C 2.968651 3.622921 4.111360 3.673856 2.421367 17 C 2.606061 2.421345 3.673850 4.111469 3.622956 18 C 2.891626 2.929963 4.815398 5.328049 4.435158 19 O 3.307671 4.088436 5.625934 5.625854 4.088162 20 H 3.939190 4.388319 4.484865 3.769858 2.583109 21 H 3.466222 2.583002 3.769898 4.485155 4.388482 22 O 3.479848 3.098567 5.414201 6.279168 5.582521 23 O 4.255757 5.582677 6.279105 5.413990 3.098206 11 12 13 14 15 11 H 0.000000 12 H 2.552695 0.000000 13 H 4.947826 4.320274 0.000000 14 H 4.320270 4.947864 2.278540 0.000000 15 C 3.161232 3.976600 4.662550 4.067642 0.000000 16 C 3.326616 3.857222 3.253657 2.680451 1.500930 17 C 3.857167 3.326515 2.680414 3.253951 2.378454 18 C 3.976385 3.161177 4.067737 4.662770 2.279661 19 O 3.555761 3.555924 5.003101 5.003138 1.406480 20 H 4.166681 4.895559 3.383790 2.356944 2.223344 21 H 4.895552 4.166537 2.357028 3.384300 3.292787 22 O 4.783305 3.400324 4.756533 5.720862 3.405926 23 O 3.400445 4.783606 5.720573 4.756279 1.221545 16 17 18 19 20 16 C 0.000000 17 C 1.493289 0.000000 18 C 2.378439 1.500946 0.000000 19 O 2.390745 2.390764 1.406482 0.000000 20 H 1.101808 2.253509 3.292810 3.289000 0.000000 21 H 2.253508 1.101811 2.223337 3.288980 2.587788 22 O 3.588993 2.501922 1.221545 2.230972 4.475973 23 O 2.501903 3.589006 3.405931 2.230978 2.925708 21 22 23 21 H 0.000000 22 O 2.925712 0.000000 23 O 4.475946 4.434071 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734935 0.8738336 0.6587324 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 470.2748557234 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=899243. SCF Done: E(RAM1) = -0.872325141236E-01 A.U. after 12 cycles Convg = 0.7684D-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=811133. 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 0.039230016 -0.013505889 -0.035302672 2 6 0.001190360 0.000009661 -0.000271124 3 6 0.001188039 -0.000008035 -0.000271182 4 6 0.039222771 0.013503647 -0.035306898 5 6 0.001730706 0.003385899 0.002351393 6 6 0.001731030 -0.003385856 0.002353966 7 1 0.000804023 -0.000706002 -0.000614977 8 1 0.001232237 0.000464415 0.001570288 9 1 0.001232068 -0.000463747 0.001570174 10 1 0.000803623 0.000705900 -0.000615173 11 1 -0.003441589 -0.000782043 0.000945082 12 1 -0.003441554 0.000781740 0.000945171 13 1 -0.001367490 -0.000122835 -0.000086366 14 1 -0.001367548 0.000122859 -0.000086255 15 6 -0.005188634 -0.000124939 0.002972704 16 6 -0.035799604 -0.013027657 0.034843157 17 6 -0.035802104 0.013026975 0.034838277 18 6 -0.005193550 0.000126095 0.002973505 19 8 -0.002962746 0.000001319 -0.008103190 20 1 0.001959322 0.002090052 -0.000518941 21 1 0.001959617 -0.002091084 -0.000519275 22 8 0.001139222 -0.001964745 -0.001834178 23 8 0.001141787 0.001964268 -0.001833485 ------------------------------------------------------------------- Cartesian Forces: Max 0.039230016 RMS 0.012927082 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 1.81165 # 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 -1.279173 1.322958 0.180482 2 6 0 -2.485252 0.761720 -0.527357 3 6 0 -2.485249 -0.761853 -0.527176 4 6 0 -1.279110 -1.322887 0.180705 5 6 0 -0.920586 -0.675451 1.441596 6 6 0 -0.920635 0.675750 1.441486 7 1 0 -1.215365 2.428778 0.168398 8 1 0 -3.429998 1.142616 -0.058251 9 1 0 -3.429953 -1.142647 -0.057902 10 1 0 -1.215178 -2.428700 0.168776 11 1 0 -0.537523 -1.279563 2.274616 12 1 0 -0.537621 1.280026 2.274411 13 1 0 -2.473142 1.138631 -1.585511 14 1 0 -2.473223 -1.139018 -1.585240 15 6 0 1.374184 -1.139904 -0.251826 16 6 0 0.094908 -0.751102 -0.939884 17 6 0 0.094950 0.751145 -0.939890 18 6 0 1.374261 1.139840 -0.251802 19 8 0 2.066598 -0.000061 0.193305 20 1 0 -0.126184 -1.285270 -1.879724 21 1 0 -0.126015 1.285313 -1.879763 22 8 0 1.869787 2.216431 0.044068 23 8 0 1.869610 -2.216543 0.044036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506868 0.000000 3 C 2.510346 1.523573 0.000000 4 C 2.645845 2.510322 1.506860 0.000000 5 C 2.390111 2.896621 2.516287 1.462039 0.000000 6 C 1.462040 2.516299 2.896611 2.390110 1.351201 7 H 1.107725 2.208115 3.503791 3.752227 3.368109 8 H 2.171535 1.121467 2.177027 3.280568 3.442682 9 H 3.280532 2.177031 1.121467 2.171531 2.960352 10 H 3.752222 3.503779 2.208123 1.107724 2.186490 11 H 3.421777 3.976373 3.451333 2.221777 1.098004 12 H 2.221775 3.451349 3.976357 3.421778 2.159660 13 H 2.139689 1.123343 2.175330 3.256425 3.855477 14 H 3.256510 2.175332 1.123342 2.139691 3.433266 15 C 3.645940 4.311303 3.887668 2.694537 2.889526 16 C 2.728561 3.019277 2.612978 1.862949 2.590057 17 C 1.862905 2.612993 3.019424 2.728623 2.956004 18 C 2.694645 3.887768 4.311390 3.645883 3.380710 19 O 3.597878 4.671081 4.671052 3.597747 3.307212 20 H 3.518051 3.403567 2.769213 2.361359 3.469022 21 H 2.361313 2.769322 3.403875 3.518219 3.937939 22 O 3.276103 4.626994 5.306866 4.739303 4.254673 23 O 4.739359 5.306728 4.626792 3.275933 3.480421 6 7 8 9 10 6 C 0.000000 7 H 2.186487 0.000000 8 H 2.960419 2.571027 0.000000 9 H 3.442588 4.208407 2.285263 0.000000 10 H 3.368109 4.857478 4.208476 2.571097 0.000000 11 H 2.159659 4.318265 4.435723 3.718270 2.492849 12 H 1.098004 2.492841 3.718338 4.435607 4.318267 13 H 3.433257 2.514494 1.802252 2.907457 4.169634 14 H 3.855514 4.169727 2.907399 1.802251 2.514464 15 C 3.380843 4.429203 5.322361 4.808050 2.922790 16 C 2.956038 3.613412 4.097366 3.654564 2.399956 17 C 2.589990 2.399933 3.654558 4.097473 3.613446 18 C 2.889490 2.923028 4.808157 5.322388 4.429059 19 O 3.307301 4.083033 5.619747 5.619669 4.082762 20 H 3.937917 4.378958 4.486378 3.775482 2.586444 21 H 3.468960 2.586341 3.775522 4.486666 4.379119 22 O 3.480363 3.094949 5.408444 6.275431 5.577616 23 O 4.254844 5.577772 6.275369 5.408235 3.094591 11 12 13 14 15 11 H 0.000000 12 H 2.559589 0.000000 13 H 4.949229 4.320328 0.000000 14 H 4.320322 4.949267 2.277649 0.000000 15 C 3.171284 3.986594 4.666085 4.071920 0.000000 16 C 3.318471 3.854513 3.253123 2.676240 1.503707 17 C 3.854458 3.318372 2.676204 3.253415 2.384520 18 C 3.986379 3.171230 4.072013 4.666303 2.279744 19 O 3.570774 3.570936 5.007000 5.007037 1.405994 20 H 4.174658 4.899680 3.386750 2.369959 2.218622 21 H 4.899673 4.174519 2.370043 3.387257 3.283664 22 O 4.795045 3.412755 4.762165 5.724982 3.405607 23 O 3.412874 4.795344 5.724693 4.761912 1.221529 16 17 18 19 20 16 C 0.000000 17 C 1.502248 0.000000 18 C 2.384505 1.503724 0.000000 19 O 2.394941 2.394961 1.405996 0.000000 20 H 1.103411 2.253703 3.283690 3.279863 0.000000 21 H 2.253701 1.103414 2.218614 3.279840 2.570584 22 O 3.595081 2.503055 1.221529 2.230211 4.466182 23 O 2.503034 3.595094 3.405612 2.230219 2.924262 21 22 23 21 H 0.000000 22 O 2.924267 0.000000 23 O 4.466153 4.432973 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764638 0.8765565 0.6600214 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 470.6169289902 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=899243. SCF Done: E(RAM1) = -0.956683697443E-01 A.U. after 12 cycles Convg = 0.6314D-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=811133. 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=1.56D-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 0.041410029 -0.014473188 -0.036423951 2 6 0.001974341 -0.000020360 -0.000359723 3 6 0.001971921 0.000022231 -0.000359766 4 6 0.041402754 0.014471085 -0.036428747 5 6 0.001510169 0.002771009 0.001377368 6 6 0.001510557 -0.002771199 0.001379848 7 1 0.000952107 -0.000793454 -0.000752865 8 1 0.001436205 0.000497998 0.001767809 9 1 0.001436034 -0.000497255 0.001767681 10 1 0.000951659 0.000793347 -0.000753083 11 1 -0.003650499 -0.000822940 0.000879599 12 1 -0.003650455 0.000822605 0.000879685 13 1 -0.001495693 -0.000093655 -0.000066052 14 1 -0.001495743 0.000093700 -0.000065916 15 6 -0.006073976 -0.000107927 0.003767933 16 6 -0.037312762 -0.012602459 0.036744449 17 6 -0.037315061 0.012601394 0.036739083 18 6 -0.006079068 0.000109166 0.003768639 19 8 -0.003181705 0.000001408 -0.009076878 20 1 0.001674366 0.002147523 -0.000191413 21 1 0.001674592 -0.002148549 -0.000191731 22 8 0.001173676 -0.002213879 -0.002201343 23 8 0.001176552 0.002213399 -0.002200629 ------------------------------------------------------------------- Cartesian Forces: Max 0.041410029 RMS 0.013522205 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.07047 # 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 -1.264924 1.317948 0.168063 2 6 0 -2.484450 0.761706 -0.527490 3 6 0 -2.484448 -0.761838 -0.527309 4 6 0 -1.264863 -1.317878 0.168284 5 6 0 -0.920119 -0.674576 1.441898 6 6 0 -0.920168 0.674875 1.441790 7 1 0 -1.211259 2.425514 0.165120 8 1 0 -3.423894 1.144678 -0.050767 9 1 0 -3.423849 -1.144706 -0.050418 10 1 0 -1.211074 -2.425437 0.165497 11 1 0 -0.552468 -1.283025 2.278133 12 1 0 -0.552565 1.283487 2.277928 13 1 0 -2.479364 1.138332 -1.585759 14 1 0 -2.479445 -1.138719 -1.585487 15 6 0 1.371996 -1.139938 -0.250427 16 6 0 0.082148 -0.755262 -0.927208 17 6 0 0.082189 0.755304 -0.927216 18 6 0 1.372071 1.139875 -0.250402 19 8 0 2.065767 -0.000061 0.190894 20 1 0 -0.120106 -1.276772 -1.880234 21 1 0 -0.119937 1.276811 -1.880275 22 8 0 1.870084 2.215841 0.043466 23 8 0 1.869909 -2.215954 0.043433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510114 0.000000 3 C 2.509242 1.523545 0.000000 4 C 2.635827 2.509217 1.510106 0.000000 5 C 2.389917 2.896296 2.516449 1.467916 0.000000 6 C 1.467917 2.516462 2.896286 2.389916 1.349452 7 H 1.108869 2.206577 3.501383 3.743777 3.365336 8 H 2.176938 1.120931 2.178177 3.282313 3.436077 9 H 3.282279 2.178182 1.120931 2.176934 2.952404 10 H 3.743773 3.501371 2.206586 1.108867 2.186177 11 H 3.424187 3.973035 3.445967 2.227147 1.097573 12 H 2.227145 3.445984 3.973019 3.424188 2.160568 13 H 2.140798 1.123301 2.175084 3.253405 3.858055 14 H 3.253493 2.175086 1.123300 2.140799 3.436857 15 C 3.629005 4.308734 3.884814 2.675818 2.886921 16 C 2.704149 3.008055 2.597572 1.825124 2.573658 17 C 1.825080 2.597587 3.008201 2.704211 2.943107 18 C 2.675923 3.884912 4.308820 3.628948 3.377906 19 O 3.582062 4.669137 4.669109 3.581933 3.306886 20 H 3.498386 3.402269 2.772305 2.347037 3.469758 21 H 2.346993 2.772415 3.402576 3.498551 3.935103 22 O 3.263436 4.626281 5.306064 4.725531 4.253864 23 O 4.725587 5.305926 4.626080 3.263268 3.480776 6 7 8 9 10 6 C 0.000000 7 H 2.186174 0.000000 8 H 2.952471 2.565716 0.000000 9 H 3.435983 4.205768 2.289384 0.000000 10 H 3.365336 4.850951 4.205836 2.565787 0.000000 11 H 2.160567 4.318807 4.422964 3.699475 2.490401 12 H 1.097573 2.490394 3.699543 4.422848 4.318809 13 H 3.436849 2.516049 1.802325 2.908881 4.168441 14 H 3.858092 4.168534 2.908823 1.802324 2.516019 15 C 3.378040 4.422480 5.316003 4.800016 2.915090 16 C 2.943141 3.603251 4.082922 3.634893 2.378216 17 C 2.573592 2.378194 3.634885 4.083028 3.603285 18 C 2.886884 2.915325 4.800120 5.316027 4.422336 19 O 3.306975 4.077128 5.612949 5.612871 4.076859 20 H 3.935082 4.368182 4.486133 3.778940 2.587404 21 H 3.469699 2.587304 3.778980 4.486419 4.368341 22 O 3.480718 3.090864 5.402081 6.271190 5.572243 23 O 4.254036 5.572398 6.271129 5.401874 3.090508 11 12 13 14 15 11 H 0.000000 12 H 2.566512 0.000000 13 H 4.950309 4.319918 0.000000 14 H 4.319910 4.950346 2.277052 0.000000 15 C 3.180825 3.996186 4.669753 4.076271 0.000000 16 C 3.309907 3.851267 3.252804 2.672477 1.506557 17 C 3.851212 3.309809 2.672441 3.253093 2.390311 18 C 3.995970 3.180771 4.076362 4.669970 2.279812 19 O 3.585766 3.585927 5.011052 5.011090 1.405490 20 H 4.180788 4.902271 3.389033 2.381684 2.213902 21 H 4.902265 4.180654 2.381767 3.389538 3.274590 22 O 4.806721 3.425104 4.767924 5.729308 3.405249 23 O 3.425222 4.807019 5.729020 4.767672 1.221508 16 17 18 19 20 16 C 0.000000 17 C 1.510566 0.000000 18 C 2.390295 1.506574 0.000000 19 O 2.399004 2.399026 1.405492 0.000000 20 H 1.105051 2.253553 3.274618 3.270718 0.000000 21 H 2.253552 1.105055 2.213893 3.270694 2.553583 22 O 3.600886 2.504388 1.221508 2.229406 4.456437 23 O 2.504366 3.600899 3.405255 2.229414 2.922792 21 22 23 21 H 0.000000 22 O 2.922797 0.000000 23 O 4.456405 4.431795 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796016 0.8793989 0.6613580 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 470.9848953215 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=899243. SCF Done: E(RAM1) = -0.104409756525 A.U. after 12 cycles Convg = 0.7494D-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=811133. 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=7.40D-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=6.64D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.91D-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 0.042785846 -0.015105300 -0.036907687 2 6 0.002767490 -0.000048680 -0.000432147 3 6 0.002765014 0.000050803 -0.000432185 4 6 0.042778936 0.015103489 -0.036913224 5 6 0.001261116 0.002251062 0.000429623 6 6 0.001261550 -0.002251473 0.000432057 7 1 0.001086931 -0.000860490 -0.000875644 8 1 0.001627247 0.000519985 0.001942710 9 1 0.001627080 -0.000519175 0.001942570 10 1 0.001086436 0.000860387 -0.000875877 11 1 -0.003809556 -0.000850936 0.000790969 12 1 -0.003809502 0.000850567 0.000791056 13 1 -0.001599284 -0.000058346 -0.000038634 14 1 -0.001599333 0.000058419 -0.000038479 15 6 -0.006899251 -0.000088532 0.004520531 16 6 -0.038065760 -0.012049211 0.037997860 17 6 -0.038067550 0.012047607 0.037991839 18 6 -0.006904467 0.000089837 0.004521110 19 8 -0.003393690 0.000001485 -0.009961035 20 1 0.001377015 0.002170297 0.000115572 21 1 0.001377180 -0.002171317 0.000115252 22 8 0.001171679 -0.002434333 -0.002558480 23 8 0.001174872 0.002433856 -0.002557757 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785846 RMS 0.013878468 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.32929 # 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 -1.250601 1.312875 0.155807 2 6 0 -2.483401 0.761684 -0.527642 3 6 0 -2.483400 -0.761815 -0.527461 4 6 0 -1.250542 -1.312805 0.156026 5 6 0 -0.919748 -0.673880 1.441888 6 6 0 -0.919797 0.674179 1.441781 7 1 0 -1.206726 2.422080 0.161450 8 1 0 -3.417177 1.146771 -0.042764 9 1 0 -3.417133 -1.146795 -0.042415 10 1 0 -1.206543 -2.422003 0.161826 11 1 0 -0.567700 -1.286516 2.281207 12 1 0 -0.567798 1.286977 2.281003 13 1 0 -2.485841 1.138188 -1.585884 14 1 0 -2.485923 -1.138575 -1.585612 15 6 0 1.369584 -1.139965 -0.248810 16 6 0 0.069488 -0.759147 -0.914452 17 6 0 0.069529 0.759189 -0.914462 18 6 0 1.369658 1.139903 -0.248785 19 8 0 2.064898 -0.000061 0.188315 20 1 0 -0.115283 -1.268356 -1.879538 21 1 0 -0.115114 1.268391 -1.879580 22 8 0 1.870373 2.215211 0.042787 23 8 0 1.870197 -2.215324 0.042754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513509 0.000000 3 C 2.508184 1.523499 0.000000 4 C 2.625679 2.508156 1.513500 0.000000 5 C 2.389699 2.895670 2.516163 1.473462 0.000000 6 C 1.473463 2.516176 2.895660 2.389699 1.348059 7 H 1.110087 2.204918 3.498812 3.735146 3.362565 8 H 2.181988 1.120418 2.179351 3.283799 3.428719 9 H 3.283767 2.179356 1.120418 2.181984 2.943422 10 H 3.735142 3.498799 2.204927 1.110086 2.185576 11 H 3.426443 3.969215 3.440034 2.232344 1.097141 12 H 2.232342 3.440051 3.969200 3.426445 2.161699 13 H 2.142387 1.123227 2.174921 3.250782 3.860524 14 H 3.250871 2.174923 1.123227 2.142387 3.440145 15 C 3.611856 4.305753 3.881511 2.656845 2.883876 16 C 2.679807 2.996630 2.582055 1.787439 2.556990 17 C 1.787396 2.582070 2.996776 2.679867 2.929973 18 C 2.656947 3.881607 4.305838 3.611799 3.374843 19 O 3.566144 4.666891 4.666864 3.566018 3.306598 20 H 3.477690 3.399510 2.773567 2.331161 3.468781 21 H 2.331118 2.773675 3.399815 3.477853 3.930904 22 O 3.250763 4.625308 5.305017 4.711669 4.253129 23 O 4.711724 5.304879 4.625110 3.250598 3.481009 6 7 8 9 10 6 C 0.000000 7 H 2.185574 0.000000 8 H 2.943488 2.560120 0.000000 9 H 3.428625 4.202896 2.293566 0.000000 10 H 3.362566 4.844083 4.202964 2.560191 0.000000 11 H 2.161698 4.319191 4.409223 3.679403 2.487816 12 H 1.097141 2.487809 3.679471 4.409107 4.319194 13 H 3.440139 2.517477 1.802410 2.910455 4.167260 14 H 3.860561 4.167353 2.910399 1.802409 2.517447 15 C 3.374979 4.415184 5.308926 4.791170 2.906660 16 C 2.930007 3.592561 4.068071 3.614865 2.356208 17 C 2.556926 2.356187 3.614857 4.068175 3.592595 18 C 2.883837 2.906892 4.791271 5.308949 4.415040 19 O 3.306687 4.070750 5.605512 5.605435 4.070483 20 H 3.930884 4.356168 4.484315 3.780478 2.586294 21 H 3.468723 2.586198 3.780517 4.484600 4.356325 22 O 3.480950 3.086326 5.395096 6.266423 5.566447 23 O 4.253301 5.566602 6.266364 5.394893 3.085972 11 12 13 14 15 11 H 0.000000 12 H 2.573493 0.000000 13 H 4.951046 4.319009 0.000000 14 H 4.318999 4.951082 2.276763 0.000000 15 C 3.189911 4.005427 4.673548 4.080683 0.000000 16 C 3.300964 3.847556 3.252754 2.669184 1.509421 17 C 3.847502 3.300870 2.669150 3.253042 2.395835 18 C 4.005212 3.189858 4.080773 4.673764 2.279868 19 O 3.600797 3.600957 5.015239 5.015277 1.404963 20 H 4.185309 4.903529 3.390757 2.392314 2.209205 21 H 4.903523 4.185178 2.392396 3.391259 3.265566 22 O 4.818384 3.437427 4.773798 5.733836 3.404853 23 O 3.437543 4.818681 5.733548 4.773546 1.221482 16 17 18 19 20 16 C 0.000000 17 C 1.518336 0.000000 18 C 2.395818 1.509438 0.000000 19 O 2.402908 2.402931 1.404967 0.000000 20 H 1.106718 2.253102 3.265596 3.261561 0.000000 21 H 2.253101 1.106722 2.209196 3.261535 2.536748 22 O 3.606425 2.505866 1.221482 2.228553 4.446730 23 O 2.505843 3.606438 3.404861 2.228562 2.921316 21 22 23 21 H 0.000000 22 O 2.921321 0.000000 23 O 4.446695 4.430535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828858 0.8823536 0.6627399 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 471.3770446377 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=899243. SCF Done: E(RAM1) = -0.113294524788 A.U. after 12 cycles Convg = 0.6228D-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=811133. 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 0.043184404 -0.015317359 -0.036626797 2 6 0.003536222 -0.000074411 -0.000483124 3 6 0.003533748 0.000076804 -0.000483184 4 6 0.043178285 0.015316023 -0.036633201 5 6 0.000981657 0.001812741 -0.000453841 6 6 0.000982110 -0.001813368 -0.000451412 7 1 0.001202613 -0.000901122 -0.000978279 8 1 0.001799259 0.000529566 0.002091098 9 1 0.001799108 -0.000528702 0.002090959 10 1 0.001202081 0.000901035 -0.000978529 11 1 -0.003921026 -0.000866515 0.000686268 12 1 -0.003920963 0.000866112 0.000686367 13 1 -0.001676481 -0.000018680 -0.000004504 14 1 -0.001676538 0.000018788 -0.000004333 15 6 -0.007629594 -0.000070961 0.005210162 16 6 -0.037898218 -0.011332313 0.038447126 17 6 -0.037899190 0.011330002 0.038440314 18 6 -0.007634856 0.000072289 0.005210585 19 8 -0.003595321 0.000001556 -0.010743116 20 1 0.001087342 0.002162058 0.000384708 21 1 0.001087460 -0.002163075 0.000384369 22 8 0.001137190 -0.002620262 -0.002896179 23 8 0.001140706 0.002619795 -0.002895457 ------------------------------------------------------------------- Cartesian Forces: Max 0.043184404 RMS 0.013939252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0026752023 Current lowest Hessian eigenvalue = 0.0002607953 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58811 # 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 -1.236240 1.307778 0.143714 2 6 0 -2.482096 0.761653 -0.527807 3 6 0 -2.482095 -0.761784 -0.527626 4 6 0 -1.236183 -1.307708 0.143931 5 6 0 -0.919476 -0.673319 1.441596 6 6 0 -0.919524 0.673618 1.441489 7 1 0 -1.201752 2.418521 0.157398 8 1 0 -3.409793 1.148889 -0.034177 9 1 0 -3.409749 -1.148910 -0.033829 10 1 0 -1.201572 -2.418444 0.157773 11 1 0 -0.583374 -1.290068 2.283866 12 1 0 -0.583472 1.290526 2.283662 13 1 0 -2.492609 1.138210 -1.585867 14 1 0 -2.492691 -1.138596 -1.585594 15 6 0 1.366934 -1.139988 -0.246966 16 6 0 0.056977 -0.762785 -0.901625 17 6 0 0.057018 0.762826 -0.901637 18 6 0 1.367006 1.139926 -0.246941 19 8 0 2.063976 -0.000060 0.185539 20 1 0 -0.111537 -1.259962 -1.877825 21 1 0 -0.111367 1.259993 -1.877869 22 8 0 1.870650 2.214536 0.042022 23 8 0 1.870476 -2.214648 0.041990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517020 0.000000 3 C 2.507177 1.523437 0.000000 4 C 2.615486 2.507147 1.517010 0.000000 5 C 2.389473 2.894732 2.515440 1.478745 0.000000 6 C 1.478746 2.515454 2.894723 2.389473 1.346936 7 H 1.111363 2.203179 3.496123 3.726412 3.359809 8 H 2.186601 1.119930 2.180547 3.284992 3.420530 9 H 3.284962 2.180552 1.119930 2.186597 2.933347 10 H 3.726410 3.496109 2.203188 1.111361 2.184775 11 H 3.428598 3.964872 3.433470 2.237363 1.096706 12 H 2.237361 3.433488 3.964857 3.428601 2.163021 13 H 2.144450 1.123119 2.174847 3.248588 3.862889 14 H 3.248680 2.174850 1.123119 2.144451 3.443163 15 C 3.594538 4.302342 3.877736 2.637641 2.880398 16 C 2.655631 2.985054 2.566470 1.749969 2.540108 17 C 1.749927 2.566486 2.985199 2.655691 2.916641 18 C 2.637740 3.877830 4.302426 3.594480 3.371500 19 O 3.550156 4.664315 4.664289 3.550031 3.306348 20 H 3.456134 3.395442 2.773223 2.314002 3.466334 21 H 2.313962 2.773331 3.395746 3.456295 3.925504 22 O 3.238104 4.624064 5.303713 4.697765 4.252448 23 O 4.697820 5.303576 4.623868 3.237941 3.481153 6 7 8 9 10 6 C 0.000000 7 H 2.184773 0.000000 8 H 2.933413 2.554234 0.000000 9 H 3.420437 4.199807 2.297798 0.000000 10 H 3.359810 4.836965 4.199875 2.554306 0.000000 11 H 2.163020 4.319478 4.394368 3.657872 2.485091 12 H 1.096705 2.485084 3.657941 4.394253 4.319481 13 H 3.443157 2.518825 1.802521 2.912196 4.166154 14 H 3.862927 4.166248 2.912140 1.802520 2.518795 15 C 3.371638 4.407340 5.301072 4.781445 2.897497 16 C 2.916675 3.581430 4.052834 3.594490 2.333983 17 C 2.540046 2.333963 3.594483 4.052937 3.581463 18 C 2.880358 2.897726 4.781544 5.301092 4.407197 19 O 3.306437 4.063903 5.597366 5.597289 4.063638 20 H 3.925484 4.343034 4.481082 3.780325 2.583392 21 H 3.466280 2.583299 3.780365 4.481364 4.343188 22 O 3.481093 3.081327 5.387438 6.261081 5.560256 23 O 4.252621 5.560410 6.261024 5.387238 3.080976 11 12 13 14 15 11 H 0.000000 12 H 2.580594 0.000000 13 H 4.951418 4.317553 0.000000 14 H 4.317541 4.951454 2.276805 0.000000 15 C 3.198647 4.014419 4.677491 4.085173 0.000000 16 C 3.291721 3.843477 3.253054 2.666432 1.512232 17 C 3.843424 3.291630 2.666399 3.253339 2.401079 18 C 4.014205 3.198593 4.085261 4.677704 2.279914 19 O 3.616014 3.616174 5.019562 5.019601 1.404409 20 H 4.188462 4.903641 3.392046 2.402087 2.204535 21 H 4.903636 4.188336 2.402168 3.392544 3.256552 22 O 4.830150 3.449849 4.779805 5.738586 3.404420 23 O 3.449963 4.830446 5.738300 4.779555 1.221452 16 17 18 19 20 16 C 0.000000 17 C 1.525612 0.000000 18 C 2.401061 1.512250 0.000000 19 O 2.406599 2.406622 1.404412 0.000000 20 H 1.108400 2.252338 3.256584 3.252335 0.000000 21 H 2.252338 1.108403 2.204525 3.252308 2.519956 22 O 3.611692 2.507432 1.221451 2.227646 4.437006 23 O 2.507407 3.611706 3.404428 2.227656 2.919845 21 22 23 21 H 0.000000 22 O 2.919851 0.000000 23 O 4.436969 4.429184 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863001 0.8854185 0.6641667 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 471.7924835456 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=899243. SCF Done: E(RAM1) = -0.122118350993 A.U. after 12 cycles Convg = 0.5500D-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=811133. 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=4.55D-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 0.042365983 -0.015000537 -0.035393899 2 6 0.004247637 -0.000095947 -0.000505279 3 6 0.004245231 0.000098623 -0.000505377 4 6 0.042361066 0.014999850 -0.035401242 5 6 0.000661816 0.001438162 -0.001243163 6 6 0.000662272 -0.001438984 -0.001240702 7 1 0.001293027 -0.000907849 -0.001055810 8 1 0.001944082 0.000524467 0.002207227 9 1 0.001943961 -0.000523562 0.002207097 10 1 0.001292467 0.000907792 -0.001056074 11 1 -0.003982391 -0.000867993 0.000571111 12 1 -0.003982319 0.000867554 0.000571228 13 1 -0.001723960 0.000024120 0.000036283 14 1 -0.001724034 -0.000023970 0.000036465 15 6 -0.008224218 -0.000059532 0.005816741 16 6 -0.036584557 -0.010380428 0.037875821 17 6 -0.036584425 0.010377255 0.037868153 18 6 -0.008229452 0.000060851 0.005816959 19 8 -0.003772719 0.000001607 -0.011402256 20 1 0.000818834 0.002121629 0.000602067 21 1 0.000818917 -0.002122650 0.000601693 22 8 0.001074465 -0.002762734 -0.003203877 23 8 0.001078315 0.002762276 -0.003203166 ------------------------------------------------------------------- Cartesian Forces: Max 0.042365983 RMS 0.013626617 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84693 # 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 -1.221875 1.302708 0.131794 2 6 0 -2.480511 0.761615 -0.527978 3 6 0 -2.480511 -0.761744 -0.527798 4 6 0 -1.221820 -1.302638 0.132008 5 6 0 -0.919314 -0.672860 1.441038 6 6 0 -0.919362 0.673159 1.440932 7 1 0 -1.196289 2.414885 0.152940 8 1 0 -3.401628 1.151029 -0.024872 9 1 0 -3.401585 -1.151046 -0.024524 10 1 0 -1.196111 -2.414809 0.153314 11 1 0 -0.599757 -1.293727 2.286147 12 1 0 -0.599855 1.294184 2.285943 13 1 0 -2.499751 1.138415 -1.585674 14 1 0 -2.499833 -1.138801 -1.585400 15 6 0 1.364012 -1.140010 -0.244862 16 6 0 0.044688 -0.766179 -0.888733 17 6 0 0.044728 0.766218 -0.888748 18 6 0 1.364082 1.139948 -0.244837 19 8 0 2.062980 -0.000060 0.182510 20 1 0 -0.108696 -1.251490 -1.875255 21 1 0 -0.108526 1.251516 -1.875300 22 8 0 1.870919 2.213806 0.041155 23 8 0 1.870746 -2.213919 0.041123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520607 0.000000 3 C 2.506230 1.523359 0.000000 4 C 2.605346 2.506198 1.520597 0.000000 5 C 2.389253 2.893454 2.514269 1.483808 0.000000 6 C 1.483808 2.514282 2.893446 2.389254 1.346019 7 H 1.112673 2.201404 3.493366 3.717670 3.357094 8 H 2.190634 1.119472 2.181764 3.285828 3.411356 9 H 3.285800 2.181769 1.119473 2.190630 2.922020 10 H 3.717668 3.493352 2.201413 1.112671 2.183857 11 H 3.430705 3.959919 3.426152 2.242176 1.096267 12 H 2.242173 3.426171 3.959904 3.430708 2.164528 13 H 2.147011 1.122973 2.174875 3.246889 3.865163 14 H 3.246983 2.174878 1.122973 2.147010 3.445935 15 C 3.577087 4.298451 3.873434 2.618206 2.876467 16 C 2.631720 2.973369 2.550867 1.712817 2.523061 17 C 1.712779 2.550883 2.973514 2.631778 2.903141 18 C 2.618304 3.873525 4.298534 3.577028 3.367840 19 O 3.534126 4.661357 4.661332 3.534002 3.306150 20 H 3.433852 3.390169 2.771461 2.295815 3.462616 21 H 2.295778 2.771568 3.390471 3.434009 3.919018 22 O 3.225475 4.622522 5.302127 4.683873 4.251813 23 O 4.683929 5.301991 4.622328 3.225314 3.481243 6 7 8 9 10 6 C 0.000000 7 H 2.183855 0.000000 8 H 2.922086 2.548033 0.000000 9 H 3.411263 4.196510 2.302076 0.000000 10 H 3.357096 4.829694 4.196577 2.548105 0.000000 11 H 2.164526 4.319748 4.378141 3.634528 2.482224 12 H 1.096267 2.482218 3.634597 4.378025 4.319751 13 H 3.445930 2.520152 1.802677 2.914126 4.165208 14 H 3.865200 4.165302 2.914071 1.802676 2.520122 15 C 3.367978 4.398939 5.292314 4.770701 2.887540 16 C 2.903175 3.569912 4.037207 3.573762 2.311585 17 C 2.523002 2.311567 3.573757 4.037309 3.569945 18 C 2.876426 2.887766 4.770797 5.292332 4.398796 19 O 3.306239 4.056559 5.588377 5.588301 4.056297 20 H 3.918998 4.328827 4.476541 3.778679 2.578929 21 H 3.462564 2.578840 3.778718 4.476821 4.328979 22 O 3.481184 3.075824 5.378997 6.255066 5.553677 23 O 4.251986 5.553830 6.255011 5.378799 3.075476 11 12 13 14 15 11 H 0.000000 12 H 2.587910 0.000000 13 H 4.951392 4.315471 0.000000 14 H 4.315456 4.951427 2.277216 0.000000 15 C 3.207183 4.023312 4.681630 4.089785 0.000000 16 C 3.282297 3.839153 3.253825 2.664353 1.514904 17 C 3.839100 3.282209 2.664322 3.254108 2.405993 18 C 4.023098 3.207130 4.089872 4.681842 2.279958 19 O 3.631671 3.631829 5.024054 5.024093 1.403813 20 H 4.190488 4.902781 3.393029 2.411276 2.199881 21 H 4.902776 4.190366 2.411355 3.393525 3.247475 22 O 4.842212 3.462586 4.786000 5.743616 3.403945 23 O 3.462697 4.842506 5.743331 4.785751 1.221412 16 17 18 19 20 16 C 0.000000 17 C 1.532397 0.000000 18 C 2.405976 1.514922 0.000000 19 O 2.409980 2.410004 1.403817 0.000000 20 H 1.110081 2.251196 3.247509 3.242939 0.000000 21 H 2.251196 1.110084 2.199871 3.242910 2.503006 22 O 3.616645 2.509024 1.221412 2.226673 4.427164 23 O 2.508998 3.616658 3.403954 2.226683 2.918384 21 22 23 21 H 0.000000 22 O 2.918390 0.000000 23 O 4.427125 4.427725 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898350 0.8885988 0.6656415 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 472.2314333649 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=899243. SCF Done: E(RAM1) = -0.130624882231 A.U. after 12 cycles Convg = 0.4784D-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=811133. 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=2.72D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.69D-07 Max=5.69D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.81D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=8.75D-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 0.040054984 -0.014032358 -0.032993982 2 6 0.004864045 -0.000110180 -0.000487162 3 6 0.004861786 0.000113156 -0.000487320 4 6 0.040051554 0.014032449 -0.033002157 5 6 0.000284402 0.001110595 -0.001907325 6 6 0.000284828 -0.001111590 -0.001904800 7 1 0.001350555 -0.000871517 -0.001102030 8 1 0.002049985 0.000500514 0.002282009 9 1 0.002049908 -0.000499586 0.002281901 10 1 0.001349977 0.000871501 -0.001102307 11 1 -0.003985748 -0.000851111 0.000450482 12 1 -0.003985667 0.000850636 0.000450627 13 1 -0.001736069 0.000069086 0.000083877 14 1 -0.001736170 -0.000068885 0.000084066 15 6 -0.008630085 -0.000058937 0.006314637 16 6 -0.033869685 -0.009108927 0.036032055 17 6 -0.033868311 0.009104802 0.036023643 18 6 -0.008635207 0.000060199 0.006314595 19 8 -0.003899009 0.000001631 -0.011904148 20 1 0.000581757 0.002043062 0.000754284 21 1 0.000581823 -0.002044094 0.000753864 22 8 0.000988076 -0.002847505 -0.003467745 23 8 0.000992272 0.002847057 -0.003467063 ------------------------------------------------------------------- Cartesian Forces: Max 0.040054984 RMS 0.012852888 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10576 # 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 -1.207552 1.297735 0.120075 2 6 0 -2.478593 0.761570 -0.528146 3 6 0 -2.478594 -0.761698 -0.527965 4 6 0 -1.207497 -1.297666 0.120286 5 6 0 -0.919297 -0.672483 1.440213 6 6 0 -0.919345 0.672781 1.440109 7 1 0 -1.190233 2.411237 0.148013 8 1 0 -3.392486 1.153183 -0.014608 9 1 0 -3.392443 -1.153196 -0.014260 10 1 0 -1.190057 -2.411161 0.148385 11 1 0 -0.617285 -1.297560 2.288091 12 1 0 -0.617382 1.298015 2.287888 13 1 0 -2.507415 1.138845 -1.585249 14 1 0 -2.507498 -1.139229 -1.584975 15 6 0 1.360753 -1.140036 -0.242432 16 6 0 0.032732 -0.769298 -0.875785 17 6 0 0.032773 0.769336 -0.875804 18 6 0 1.360821 1.139974 -0.242407 19 8 0 2.061884 -0.000059 0.179130 20 1 0 -0.106596 -1.242796 -1.871958 21 1 0 -0.106425 1.242818 -1.872005 22 8 0 1.871182 2.213007 0.040153 23 8 0 1.871010 -2.213119 0.040122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524208 0.000000 3 C 2.505348 1.523268 0.000000 4 C 2.595401 2.505314 1.524198 0.000000 5 C 2.389062 2.891773 2.512587 1.488664 0.000000 6 C 1.488664 2.512601 2.891765 2.389063 1.345264 7 H 1.113987 2.199651 3.490608 3.709047 3.354478 8 H 2.193849 1.119055 2.183003 3.286188 3.400916 9 H 3.286162 2.183009 1.119055 2.193846 2.909129 10 H 3.709045 3.490593 2.199660 1.113986 2.182918 11 H 3.432822 3.954197 3.417864 2.246715 1.095824 12 H 2.246712 3.417884 3.954183 3.432826 2.166233 13 H 2.150121 1.122780 2.175027 3.245800 3.867357 14 H 3.245897 2.175031 1.122780 2.150120 3.448478 15 C 3.559541 4.293986 3.868495 2.598523 2.872025 16 C 2.608193 2.961615 2.535310 1.676156 2.505909 17 C 1.676122 2.535328 2.961760 2.608249 2.889501 18 C 2.598619 3.868583 4.294067 3.559480 3.363800 19 O 3.518092 4.657923 4.657898 3.517968 3.306043 20 H 3.410953 3.383738 2.768419 2.276846 3.457776 21 H 2.276813 2.768526 3.384038 3.411106 3.911513 22 O 3.212897 4.620625 5.300205 4.670065 4.251234 23 O 4.670121 5.300070 4.620433 3.212738 3.481326 6 7 8 9 10 6 C 0.000000 7 H 2.182916 0.000000 8 H 2.909195 2.541469 0.000000 9 H 3.400823 4.193000 2.306379 0.000000 10 H 3.354480 4.822398 4.193067 2.541541 0.000000 11 H 2.166232 4.320114 4.360081 3.608762 2.479217 12 H 1.095824 2.479212 3.608832 4.359964 4.320118 13 H 3.448474 2.521537 1.802906 2.916287 4.164548 14 H 3.867395 4.164642 2.916232 1.802905 2.521507 15 C 3.363940 4.389934 5.282427 4.758688 2.876653 16 C 2.889534 3.558035 4.021154 3.552665 2.289072 17 C 2.505854 2.289057 3.552661 4.021255 3.558067 18 C 2.871983 2.876876 4.758781 5.282443 4.389791 19 O 3.306131 4.048652 5.578320 5.578244 4.048392 20 H 3.911494 4.313527 4.470743 3.775693 2.573082 21 H 3.457727 2.572997 3.775732 4.471019 4.313676 22 O 3.481265 3.069721 5.369583 6.248202 5.546695 23 O 4.251407 5.546848 6.248150 5.369388 3.069377 11 12 13 14 15 11 H 0.000000 12 H 2.595575 0.000000 13 H 4.950902 4.312628 0.000000 14 H 4.312611 4.950936 2.278074 0.000000 15 C 3.215742 4.032323 4.686062 4.094605 0.000000 16 C 3.272873 3.834744 3.255257 2.663187 1.517308 17 C 3.834693 3.272790 2.663157 3.255537 2.410476 18 C 4.032109 3.215689 4.094689 4.686272 2.280010 19 O 3.648174 3.648332 5.028780 5.028819 1.403155 20 H 4.191636 4.901117 3.393869 2.420210 2.195229 21 H 4.901113 4.191520 2.420287 3.394361 3.238227 22 O 4.854871 3.475985 4.792480 5.749031 3.403422 23 O 3.476094 4.855163 5.748747 4.792234 1.221354 16 17 18 19 20 16 C 0.000000 17 C 1.538635 0.000000 18 C 2.410459 1.517325 0.000000 19 O 2.412889 2.412912 1.403160 0.000000 20 H 1.111743 2.249539 3.238263 3.233212 0.000000 21 H 2.249540 1.111746 2.195218 3.233182 2.485615 22 O 3.621185 2.510559 1.221354 2.225611 4.417052 23 O 2.510532 3.621198 3.403432 2.225621 2.916933 21 22 23 21 H 0.000000 22 O 2.916941 0.000000 23 O 4.417011 4.426126 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934880 0.8919093 0.6671714 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 472.6954735755 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=899243. SCF Done: E(RAM1) = -0.138504033165 A.U. after 12 cycles Convg = 0.4034D-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=811133. 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=2.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.66D-06 Max=4.90D-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 0.035982526 -0.012294243 -0.029223117 2 6 0.005335954 -0.000111489 -0.000410815 3 6 0.005333917 0.000114794 -0.000411060 4 6 0.035980612 0.012295126 -0.029231738 5 6 -0.000176123 0.000815637 -0.002406645 6 6 -0.000175754 -0.000816777 -0.002404054 7 1 0.001364543 -0.000781943 -0.001108112 8 1 0.002099539 0.000451072 0.002300728 9 1 0.002099523 -0.000450142 0.002300653 10 1 0.001363963 0.000781976 -0.001108398 11 1 -0.003916155 -0.000808113 0.000329420 12 1 -0.003916069 0.000807606 0.000329604 13 1 -0.001703657 0.000115059 0.000138492 14 1 -0.001703794 -0.000114801 0.000138681 15 6 -0.008772508 -0.000074343 0.006664948 16 6 -0.029518350 -0.007444452 0.032658967 17 6 -0.029515855 0.007439410 0.032650188 18 6 -0.008777412 0.000075474 0.006664609 19 8 -0.003928315 0.000001636 -0.012192270 20 1 0.000385869 0.001915319 0.000827202 21 1 0.000385925 -0.001916370 0.000826734 22 8 0.000883532 -0.002851223 -0.003667330 23 8 0.000888088 0.002850788 -0.003666686 ------------------------------------------------------------------- Cartesian Forces: Max 0.035982526 RMS 0.011535869 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36457 # 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 -1.193344 1.292977 0.108621 2 6 0 -2.476243 0.761521 -0.528287 3 6 0 -2.476245 -0.761648 -0.528106 4 6 0 -1.193290 -1.292907 0.108828 5 6 0 -0.919501 -0.672173 1.439099 6 6 0 -0.919549 0.672471 1.438996 7 1 0 -1.183394 2.407685 0.142489 8 1 0 -3.382032 1.155313 -0.002971 9 1 0 -3.381989 -1.155321 -0.002624 10 1 0 -1.183221 -2.407608 0.142860 11 1 0 -0.636686 -1.301657 2.289759 12 1 0 -0.636782 1.302109 2.289557 13 1 0 -2.515854 1.139574 -1.584490 14 1 0 -2.515937 -1.139957 -1.584215 15 6 0 1.357048 -1.140076 -0.239551 16 6 0 0.021309 -0.772065 -0.862809 17 6 0 0.021352 0.772100 -0.862832 18 6 0 1.357114 1.140015 -0.239526 19 8 0 2.060650 -0.000059 0.175226 20 1 0 -0.105064 -1.233683 -1.868050 21 1 0 -0.104893 1.233700 -1.868100 22 8 0 1.871447 2.212112 0.038961 23 8 0 1.871277 -2.212224 0.038930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527720 0.000000 3 C 2.504544 1.523169 0.000000 4 C 2.585884 2.504508 1.527709 0.000000 5 C 2.388928 2.889556 2.510251 1.493283 0.000000 6 C 1.493281 2.510265 2.889549 2.388930 1.344643 7 H 1.115266 2.198011 3.487955 3.700758 3.352068 8 H 2.195851 1.118697 2.184252 3.285860 3.388707 9 H 3.285835 2.184258 1.118697 2.195850 2.894106 10 H 3.700757 3.487940 2.198020 1.115266 2.182091 11 H 3.435019 3.947411 3.408218 2.250853 1.095379 12 H 2.250850 3.408239 3.947397 3.435023 2.168178 13 H 2.153878 1.122523 2.175354 3.245531 3.869479 14 H 3.245630 2.175358 1.122523 2.153877 3.450777 15 C 3.541958 4.288771 3.862720 2.578555 2.866962 16 C 2.585238 2.949841 2.519903 1.640307 2.488752 17 C 1.640280 2.519923 2.949986 2.585292 2.875763 18 C 2.578650 3.862805 4.288851 3.541895 3.359283 19 O 3.502121 4.653851 4.653827 3.501998 3.306117 20 H 3.387564 3.376136 2.764193 2.257386 3.451932 21 H 2.257357 2.764299 3.376434 3.387712 3.903012 22 O 3.200407 4.618267 5.297852 4.656463 4.250750 23 O 4.656522 5.297719 4.618078 3.200250 3.481476 6 7 8 9 10 6 C 0.000000 7 H 2.182089 0.000000 8 H 2.894172 2.534483 0.000000 9 H 3.388614 4.189259 2.310635 0.000000 10 H 3.352070 4.815293 4.189325 2.534555 0.000000 11 H 2.168176 4.320749 4.339383 3.579543 2.476086 12 H 1.095379 2.476082 3.579613 4.339265 4.320753 13 H 3.450775 2.523096 1.803252 2.918739 4.164391 14 H 3.869516 4.164486 2.918685 1.803251 2.523065 15 C 3.359425 4.380229 5.271021 4.744980 2.864584 16 C 2.875796 3.545806 4.004603 3.531182 2.266554 17 C 2.488700 2.266543 3.531181 4.004703 3.545836 18 C 2.866919 2.864804 4.745071 5.271033 4.380086 19 O 3.306205 4.040064 5.566815 5.566739 4.039807 20 H 3.902993 4.297048 4.463669 3.771497 2.565985 21 H 3.451887 2.565905 3.771537 4.463942 4.297193 22 O 3.481415 3.062845 5.358883 6.240187 5.539278 23 O 4.250924 5.539431 6.240138 5.358692 3.062505 11 12 13 14 15 11 H 0.000000 12 H 2.603766 0.000000 13 H 4.949817 4.308778 0.000000 14 H 4.308759 4.949850 2.279532 0.000000 15 C 3.224668 4.041783 4.690952 4.099772 0.000000 16 C 3.263757 3.830495 3.257665 2.663342 1.519237 17 C 3.830445 3.263679 2.663314 3.257943 2.414328 18 C 4.041569 3.224617 4.099854 4.691161 2.280092 19 O 3.666200 3.666357 5.033860 5.033900 1.402404 20 H 4.192209 4.898843 3.394799 2.429332 2.190558 21 H 4.898839 4.192099 2.429408 3.395287 3.228662 22 O 4.868613 3.490630 4.799410 5.755016 3.402843 23 O 3.490736 4.868904 5.754734 4.799167 1.221263 16 17 18 19 20 16 C 0.000000 17 C 1.544165 0.000000 18 C 2.414313 1.519254 0.000000 19 O 2.415041 2.415063 1.402409 0.000000 20 H 1.113360 2.247134 3.228699 3.222906 0.000000 21 H 2.247138 1.113363 2.190547 3.222874 2.467383 22 O 3.625122 2.511915 1.221263 2.224424 4.406449 23 O 2.511886 3.625133 3.402854 2.224436 2.915482 21 22 23 21 H 0.000000 22 O 2.915492 0.000000 23 O 4.406405 4.424336 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972621 0.8953786 0.6687685 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.1876870094 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=899243. SCF Done: E(RAM1) = -0.145402612204 A.U. after 12 cycles Convg = 0.3856D-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=811133. 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=3.11D-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 0.029958288 -0.009704822 -0.023949214 2 6 0.005590008 -0.000090450 -0.000248161 3 6 0.005588263 0.000094109 -0.000248511 4 6 0.029957529 0.009706327 -0.023957529 5 6 -0.000756816 0.000540647 -0.002683797 6 6 -0.000756524 -0.000541894 -0.002681180 7 1 0.001319159 -0.000629835 -0.001060746 8 1 0.002065935 0.000366290 0.002238798 9 1 0.002065987 -0.000365382 0.002238759 10 1 0.001318586 0.000629912 -0.001061028 11 1 -0.003747784 -0.000725769 0.000213461 12 1 -0.003747694 0.000725235 0.000213689 13 1 -0.001611927 0.000159825 0.000200108 14 1 -0.001612104 -0.000159502 0.000200293 15 6 -0.008538264 -0.000111216 0.006801705 16 6 -0.023399380 -0.005363285 0.027543231 17 6 -0.023396280 0.005357556 0.027534821 18 6 -0.008542845 0.000112146 0.006801032 19 8 -0.003782274 0.000001594 -0.012170037 20 1 0.000242628 0.001721090 0.000806109 21 1 0.000242683 -0.001722160 0.000805611 22 8 0.000768946 -0.002734031 -0.003769006 23 8 0.000773879 0.002733615 -0.003768408 ------------------------------------------------------------------- Cartesian Forces: Max 0.029958288 RMS 0.009624426 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.62334 # 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 -1.179408 1.288664 0.097586 2 6 0 -2.473268 0.761479 -0.528341 3 6 0 -2.473271 -0.761604 -0.528160 4 6 0 -1.179354 -1.288593 0.097790 5 6 0 -0.920113 -0.671926 1.437638 6 6 0 -0.920161 0.672224 1.437536 7 1 0 -1.175443 2.404443 0.136157 8 1 0 -3.369712 1.157293 0.010764 9 1 0 -3.369669 -1.157296 0.011111 10 1 0 -1.175274 -2.404366 0.136526 11 1 0 -0.659256 -1.306121 2.291252 12 1 0 -0.659352 1.306569 2.291051 13 1 0 -2.525500 1.140764 -1.583186 14 1 0 -2.525585 -1.141145 -1.582909 15 6 0 1.352709 -1.140153 -0.235983 16 6 0 0.010812 -0.774310 -0.849895 17 6 0 0.010856 0.774343 -0.849921 18 6 0 1.352773 1.140092 -0.235959 19 8 0 2.059237 -0.000058 0.170478 20 1 0 -0.103858 -1.223881 -1.863668 21 1 0 -0.103687 1.223891 -1.863721 22 8 0 1.871732 2.211085 0.037469 23 8 0 1.871564 -2.211198 0.037438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530942 0.000000 3 C 2.503845 1.523083 0.000000 4 C 2.577257 2.503807 1.530932 0.000000 5 C 2.388909 2.886523 2.506931 1.497557 0.000000 6 C 1.497555 2.506946 2.886516 2.388912 1.344150 7 H 1.116453 2.196643 3.485618 3.693238 3.350089 8 H 2.195958 1.118443 2.185455 3.284448 3.373803 9 H 3.284424 2.185461 1.118443 2.195958 2.875915 10 H 3.693238 3.485601 2.196650 1.116453 2.181592 11 H 3.437388 3.938999 3.396503 2.254348 1.094945 12 H 2.254344 3.396526 3.938984 3.437392 2.170428 13 H 2.158433 1.122178 2.175962 3.246469 3.871497 14 H 3.246571 2.175966 1.122178 2.158432 3.452740 15 C 3.524491 4.282497 3.855748 2.558277 2.861112 16 C 2.563241 2.938146 2.504864 1.605954 2.471823 17 C 1.605934 2.504886 2.938290 2.563291 2.862049 18 C 2.558372 3.855830 4.282574 3.524424 3.354154 19 O 3.486393 4.648859 4.648836 3.486269 3.306603 20 H 3.363957 3.367322 2.758877 2.237900 3.445221 21 H 2.237878 2.758982 3.367617 3.364099 3.893539 22 O 3.188092 4.615250 5.294891 4.643330 4.250486 23 O 4.643391 5.294760 4.615064 3.187937 3.481864 6 7 8 9 10 6 C 0.000000 7 H 2.181591 0.000000 8 H 2.875982 2.527039 0.000000 9 H 3.373709 4.185242 2.314589 0.000000 10 H 3.350091 4.808810 4.185307 2.527110 0.000000 11 H 2.170426 4.321940 4.314580 3.545071 2.472905 12 H 1.094945 2.472903 3.545144 4.314461 4.321943 13 H 3.452738 2.525011 1.803786 2.921554 4.165149 14 H 3.871534 4.165245 2.921500 1.803785 2.524981 15 C 3.354297 4.369691 5.257414 4.728869 2.850912 16 C 2.862081 3.533267 3.987452 3.509367 2.244306 17 C 2.471777 2.244300 3.509369 3.987550 3.533295 18 C 2.861068 2.851128 4.728957 5.257422 4.369548 19 O 3.306691 4.030627 5.553238 5.553162 4.030373 20 H 3.893521 4.279291 4.455254 3.766265 2.557784 21 H 3.445180 2.557710 3.766305 4.455523 4.279432 22 O 3.481802 3.054898 5.346394 6.230487 5.531406 23 O 4.250661 5.531559 6.230443 5.346207 3.054563 11 12 13 14 15 11 H 0.000000 12 H 2.612690 0.000000 13 H 4.947866 4.303454 0.000000 14 H 4.303432 4.947898 2.281908 0.000000 15 C 3.234573 4.052251 4.696599 4.105530 0.000000 16 C 3.255551 3.826842 3.261611 2.665556 1.520334 17 C 3.826793 3.255480 2.665529 3.261886 2.417185 18 C 4.052038 3.234523 4.105609 4.696805 2.280245 19 O 3.686961 3.687117 5.039506 5.039547 1.401502 20 H 4.192683 4.896269 3.396258 2.439351 2.185854 21 H 4.896266 4.192581 2.439425 3.396739 3.218590 22 O 4.884278 3.507587 4.807054 5.761898 3.402199 23 O 3.507690 4.884567 5.761618 4.806814 1.221109 16 17 18 19 20 16 C 0.000000 17 C 1.548653 0.000000 18 C 2.417171 1.520350 0.000000 19 O 2.415920 2.415941 1.401508 0.000000 20 H 1.114899 2.243600 3.218630 3.211615 0.000000 21 H 2.243605 1.114901 2.185843 3.211581 2.447771 22 O 3.628089 2.512877 1.221109 2.223062 4.395028 23 O 2.512848 3.628098 3.402211 2.223075 2.913982 21 22 23 21 H 0.000000 22 O 2.913994 0.000000 23 O 4.394981 4.422284 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011542 0.8990491 0.6704470 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.7118665098 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=899243. SCF Done: E(RAM1) = -0.150957573894 A.U. after 12 cycles Convg = 0.4137D-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=811133. 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 0.022026422 -0.006297624 -0.017239517 2 6 0.005503309 -0.000032820 0.000043188 3 6 0.005501893 0.000036860 0.000042724 4 6 0.022026007 0.006299330 -0.017246398 5 6 -0.001510378 0.000274599 -0.002648564 6 6 -0.001510165 -0.000275906 -0.002646051 7 1 0.001190099 -0.000412406 -0.000939374 8 1 0.001906455 0.000233009 0.002053314 9 1 0.001906567 -0.000232150 0.002053306 10 1 0.001189532 0.000412503 -0.000939630 11 1 -0.003435683 -0.000581506 0.000108137 12 1 -0.003435599 0.000580964 0.000108409 13 1 -0.001436278 0.000197834 0.000267634 14 1 -0.001436491 -0.000197438 0.000267804 15 6 -0.007742106 -0.000173905 0.006601447 16 6 -0.015668588 -0.002970723 0.020622872 17 6 -0.015665817 0.002964789 0.020615920 18 6 -0.007746244 0.000174532 0.006600430 19 8 -0.003320041 0.000001506 -0.011661046 20 1 0.000166691 0.001434428 0.000679065 21 1 0.000166734 -0.001435493 0.000678584 22 8 0.000659184 -0.002424539 -0.003711400 23 8 0.000664495 0.002424155 -0.003710854 ------------------------------------------------------------------- Cartesian Forces: Max 0.022026422 RMS 0.007153862 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 = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88197 # 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 -1.166158 1.285335 0.087383 2 6 0 -2.469297 0.761476 -0.528123 3 6 0 -2.469301 -0.761598 -0.527943 4 6 0 -1.166105 -1.285262 0.087582 5 6 0 -0.921660 -0.671760 1.435731 6 6 0 -0.921708 0.672056 1.435630 7 1 0 -1.165844 2.402026 0.128725 8 1 0 -3.354676 1.158685 0.027863 9 1 0 -3.354631 -1.158680 0.028210 10 1 0 -1.165680 -2.401947 0.129093 11 1 0 -0.687465 -1.310967 2.292841 12 1 0 -0.687560 1.311411 2.292643 13 1 0 -2.537075 1.142757 -1.580851 14 1 0 -2.537162 -1.143134 -1.580573 15 6 0 1.347462 -1.140314 -0.231277 16 6 0 0.002118 -0.775702 -0.837395 17 6 0 0.002164 0.775730 -0.837426 18 6 0 1.347523 1.140254 -0.231253 19 8 0 2.057656 -0.000057 0.164243 20 1 0 -0.102448 -1.213124 -1.859089 21 1 0 -0.102277 1.213125 -1.859146 22 8 0 1.872088 2.209898 0.035458 23 8 0 1.871923 -2.210012 0.035427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533443 0.000000 3 C 2.503346 1.523074 0.000000 4 C 2.570597 2.503306 1.533433 0.000000 5 C 2.389151 2.882025 2.501854 1.501214 0.000000 6 C 1.501212 2.501870 2.882018 2.389155 1.343816 7 H 1.117456 2.195869 3.484067 3.687518 3.349037 8 H 2.192987 1.118388 2.186389 3.281203 3.354428 9 H 3.281178 2.186395 1.118388 2.192988 2.852640 10 H 3.687518 3.484049 2.195876 1.117456 2.181833 11 H 3.440054 3.927822 3.381356 2.256751 1.094564 12 H 2.256747 3.381380 3.927807 3.440060 2.173032 13 H 2.163965 1.121697 2.177103 3.249386 3.873216 14 H 3.249491 2.177108 1.121697 2.163964 3.454001 15 C 3.507649 4.274643 3.846961 2.537853 2.854360 16 C 2.543218 2.926852 2.490757 1.574795 2.455865 17 C 1.574784 2.490781 2.926994 2.543262 2.848846 18 C 2.537946 3.847040 4.274717 3.507578 3.348346 19 O 3.471472 4.642478 4.642456 3.471349 3.308201 20 H 3.341037 3.357453 2.752784 2.219482 3.438026 21 H 2.219467 2.752889 3.357743 3.341171 3.883349 22 O 3.176233 4.611201 5.291018 4.631359 4.250853 23 O 4.631423 5.290890 4.611021 3.176082 3.482984 6 7 8 9 10 6 C 0.000000 7 H 2.181833 0.000000 8 H 2.852709 2.519336 0.000000 9 H 3.354332 4.180852 2.317365 0.000000 10 H 3.349039 4.803973 4.180916 2.519405 0.000000 11 H 2.173030 4.324183 4.282910 3.502217 2.469967 12 H 1.094564 2.469967 3.502294 4.282788 4.324185 13 H 3.454002 2.527584 1.804629 2.924738 4.167681 14 H 3.873253 4.167778 2.924683 1.804627 2.527554 15 C 3.348492 4.358265 5.240482 4.709283 2.835042 16 C 2.848878 3.520721 3.969710 3.487651 2.223179 17 C 2.455824 2.223179 3.487658 3.969804 3.520746 18 C 2.854316 2.835253 4.709369 5.240484 4.358122 19 O 3.308289 4.020225 5.536662 5.536584 4.019976 20 H 3.883332 4.260461 4.445566 3.760526 2.548849 21 H 3.437990 2.548783 3.760568 4.445828 4.260595 22 O 3.482921 3.045430 5.331433 6.218197 5.523217 23 O 4.251030 5.523370 6.218160 5.331250 3.045102 11 12 13 14 15 11 H 0.000000 12 H 2.622378 0.000000 13 H 4.944422 4.295707 0.000000 14 H 4.295682 4.944453 2.285892 0.000000 15 C 3.246724 4.064780 4.703551 4.112287 0.000000 16 C 3.249678 3.824766 3.268137 2.671192 1.519957 17 C 3.824717 3.249616 2.671166 3.268407 2.418361 18 C 4.064567 3.246677 4.112362 4.703754 2.280568 19 O 3.712829 3.712984 5.046081 5.046123 1.400356 20 H 4.194084 4.894130 3.399265 2.451592 2.181126 21 H 4.894127 4.193992 2.451662 3.399739 3.207861 22 O 4.903426 3.529017 4.815804 5.770258 3.401515 23 O 3.529117 4.903712 5.769981 4.815570 1.220837 16 17 18 19 20 16 C 0.000000 17 C 1.551433 0.000000 18 C 2.418348 1.519971 0.000000 19 O 2.414568 2.414587 1.400363 0.000000 20 H 1.116303 2.238366 3.207905 3.198664 0.000000 21 H 2.238372 1.116304 2.181115 3.198628 2.426249 22 O 3.629390 2.513042 1.220837 2.221469 4.382372 23 O 2.513012 3.629397 3.401528 2.221483 2.912236 21 22 23 21 H 0.000000 22 O 2.912250 0.000000 23 O 4.382321 4.419910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050881 0.9029428 0.6721954 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.2651411315 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=899243. SCF Done: E(RAM1) = -0.154882552199 A.U. after 12 cycles Convg = 0.4378D-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=811133. 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=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.90D-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 0.012886453 -0.002443723 -0.009696831 2 6 0.004847598 0.000075261 0.000510691 3 6 0.004846474 -0.000070843 0.000510142 4 6 0.012885327 0.002444990 -0.009701086 5 6 -0.002493583 0.000013923 -0.002154608 6 6 -0.002493396 -0.000015238 -0.002152487 7 1 0.000942373 -0.000151282 -0.000714581 8 1 0.001555202 0.000042437 0.001669617 9 1 0.001555329 -0.000041660 0.001669605 10 1 0.000941799 0.000151357 -0.000714772 11 1 -0.002901932 -0.000339541 0.000014254 12 1 -0.002901860 0.000339036 0.000014545 13 1 -0.001136575 0.000213181 0.000335089 14 1 -0.001136804 -0.000212707 0.000335228 15 6 -0.006069713 -0.000258562 0.005812489 16 6 -0.007247002 -0.000688970 0.012312385 17 6 -0.007245655 0.000683522 0.012308013 18 6 -0.006073253 0.000258771 0.005811203 19 8 -0.002280683 0.000001335 -0.010324312 20 1 0.000171730 0.001020938 0.000450397 21 1 0.000171732 -0.001021926 0.000450018 22 8 0.000585383 -0.001796728 -0.003372756 23 8 0.000591053 0.001796429 -0.003372243 ------------------------------------------------------------------- Cartesian Forces: Max 0.012886453 RMS 0.004389280 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 = 0.25809 NET REACTION COORDINATE UP TO THIS POINT = 4.14006 # 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 -1.154804 1.284299 0.079194 2 6 0 -2.463826 0.761616 -0.527001 3 6 0 -2.463831 -0.761731 -0.526822 4 6 0 -1.154753 -1.284226 0.079389 5 6 0 -0.925857 -0.671729 1.433401 6 6 0 -0.925905 0.672023 1.433303 7 1 0 -1.154217 2.401657 0.120345 8 1 0 -3.336609 1.158074 0.049671 9 1 0 -3.336563 -1.158058 0.050018 10 1 0 -1.154063 -2.401578 0.120710 11 1 0 -0.725398 -1.315458 2.295390 12 1 0 -0.725493 1.315895 2.295196 13 1 0 -2.551170 1.146161 -1.576388 14 1 0 -2.551260 -1.146530 -1.576109 15 6 0 1.341357 -1.140676 -0.224829 16 6 0 -0.002797 -0.775762 -0.826698 17 6 0 -0.002750 0.775783 -0.826732 18 6 0 1.341414 1.140616 -0.224808 19 8 0 2.056445 -0.000056 0.155392 20 1 0 -0.099339 -1.202041 -1.855102 21 1 0 -0.099168 1.202028 -1.855164 22 8 0 1.872699 2.208721 0.032535 23 8 0 1.872539 -2.208835 0.032505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534343 0.000000 3 C 2.503407 1.523347 0.000000 4 C 2.568526 2.503368 1.534333 0.000000 5 C 2.390050 2.874544 2.493178 1.503627 0.000000 6 C 1.503625 2.493195 2.874536 2.390055 1.343752 7 H 1.118115 2.196330 3.484385 3.686110 3.349920 8 H 2.185652 1.118696 2.186261 3.275089 3.327854 9 H 3.275062 2.186268 1.118696 2.185652 2.821661 10 H 3.686111 3.484366 2.196335 1.118116 2.183486 11 H 3.443059 3.911810 3.360601 2.257428 1.094347 12 H 2.257426 3.360628 3.911794 3.443065 2.175657 13 H 2.170224 1.121034 2.179282 3.255512 3.873654 14 H 3.255618 2.179287 1.121034 2.170223 3.453190 15 C 3.493388 4.264908 3.835916 2.518675 2.847789 16 C 2.528164 2.917192 2.479276 1.551300 2.443544 17 C 1.551296 2.479301 2.917330 2.528202 2.838242 18 C 2.518763 3.835989 4.264976 3.493314 3.342868 19 O 3.459407 4.634507 4.634486 3.459287 3.313394 20 H 3.322257 3.348223 2.747548 2.205200 3.431999 21 H 2.205193 2.747651 3.348503 3.322381 3.874150 22 O 3.165834 4.605718 5.286015 4.622590 4.253391 23 O 4.622659 5.285895 4.605547 3.165691 3.486579 6 7 8 9 10 6 C 0.000000 7 H 2.183487 0.000000 8 H 2.821733 2.512832 0.000000 9 H 3.327754 4.176020 2.316132 0.000000 10 H 3.349922 4.803234 4.176084 2.512896 0.000000 11 H 2.175655 4.328007 4.240287 3.447412 2.468328 12 H 1.094347 2.468331 3.447494 4.240160 4.328009 13 H 3.453192 2.531136 1.805859 2.927706 4.173548 14 H 3.873690 4.173645 2.927650 1.805858 2.531107 15 C 3.343016 4.346856 5.219480 4.686019 2.817160 16 C 2.838276 3.509793 3.952473 3.468253 2.205963 17 C 2.443510 2.205968 3.468262 3.952561 3.509813 18 C 2.847743 2.817362 4.686101 5.219473 4.346713 19 O 3.313481 4.009714 5.517017 5.516939 4.009472 20 H 3.874136 4.242852 4.436014 3.756466 2.540702 21 H 3.431969 2.540644 3.756508 4.436265 4.242977 22 O 3.486513 3.034329 5.314230 6.202573 5.515788 23 O 4.253571 5.515941 6.202547 5.314055 3.034015 11 12 13 14 15 11 H 0.000000 12 H 2.631353 0.000000 13 H 4.937983 4.283815 0.000000 14 H 4.283785 4.938012 2.292691 0.000000 15 C 3.263975 4.081315 4.712547 4.120492 0.000000 16 C 3.249747 3.826687 3.278723 2.682117 1.517286 17 C 3.826638 3.249694 2.682090 3.278987 2.416966 18 C 4.081103 3.263930 4.120559 4.712744 2.281291 19 O 3.748136 3.748289 5.054008 5.054052 1.398904 20 H 4.198975 4.894592 3.406348 2.468367 2.176501 21 H 4.894588 4.198896 2.468431 3.406809 3.197086 22 O 4.928535 3.559125 4.825793 5.780731 3.401033 23 O 3.559221 4.928820 5.780461 4.825570 1.220385 16 17 18 19 20 16 C 0.000000 17 C 1.551545 0.000000 18 C 2.416956 1.517298 0.000000 19 O 2.409709 2.409726 1.398912 0.000000 20 H 1.117430 2.231291 3.197134 3.183434 0.000000 21 H 2.231296 1.117431 2.176490 3.183395 2.404068 22 O 3.628071 2.511765 1.220385 2.219810 4.368684 23 O 2.511735 3.628077 3.401047 2.219826 2.909466 21 22 23 21 H 0.000000 22 O 2.909484 0.000000 23 O 4.368627 4.417556 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085618 0.9067453 0.6737816 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.7892965752 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=899243. SCF Done: E(RAM1) = -0.157170153648 A.U. after 12 cycles Convg = 0.5424D-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=811133. 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=7.53D-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 0.004935464 0.000546760 -0.003271608 2 6 0.003271224 0.000200202 0.001065949 3 6 0.003270246 -0.000195560 0.001065383 4 6 0.004933288 -0.000546404 -0.003273107 5 6 -0.003594891 -0.000201108 -0.001057626 6 6 -0.003594581 0.000199827 -0.001056350 7 1 0.000561414 0.000055817 -0.000377636 8 1 0.000963360 -0.000149998 0.001013514 9 1 0.000963399 0.000150658 0.001013438 10 1 0.000560822 -0.000055806 -0.000377735 11 1 -0.002061045 0.000010249 -0.000086997 12 1 -0.002060984 -0.000010640 -0.000086757 13 1 -0.000680628 0.000163549 0.000369905 14 1 -0.000680826 -0.000163013 0.000369983 15 6 -0.003180888 -0.000318668 0.003984390 16 6 -0.000872812 0.000468506 0.004545022 17 6 -0.000873095 -0.000472907 0.004543246 18 6 -0.003183596 0.000318326 0.003983029 19 8 -0.000338020 0.000001009 -0.007642668 20 1 0.000226448 0.000485666 0.000188635 21 1 0.000226362 -0.000486426 0.000188437 22 8 0.000601721 -0.000742163 -0.002550479 23 8 0.000607618 0.000742125 -0.002549967 ------------------------------------------------------------------- Cartesian Forces: Max 0.007642668 RMS 0.002108397 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 = 0.25594 NET REACTION COORDINATE UP TO THIS POINT = 4.39600 # 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 -1.147319 1.286625 0.074907 2 6 0 -2.457952 0.762026 -0.523812 3 6 0 -2.457960 -0.762129 -0.523634 4 6 0 -1.147274 -1.286552 0.075100 5 6 0 -0.936692 -0.671846 1.431827 6 6 0 -0.936739 0.672137 1.431731 7 1 0 -1.142875 2.404248 0.113828 8 1 0 -3.320427 1.154113 0.072045 9 1 0 -3.320383 -1.154077 0.072389 10 1 0 -1.142738 -2.404169 0.114191 11 1 0 -0.772805 -1.316898 2.300434 12 1 0 -0.772898 1.317327 2.300244 13 1 0 -2.564721 1.150305 -1.569204 14 1 0 -2.564817 -1.150658 -1.568924 15 6 0 1.337345 -1.141287 -0.218179 16 6 0 -0.002325 -0.775003 -0.820432 17 6 0 -0.002280 0.775014 -0.820470 18 6 0 1.337396 1.141225 -0.218161 19 8 0 2.058471 -0.000055 0.143844 20 1 0 -0.092767 -1.194823 -1.852723 21 1 0 -0.092600 1.194791 -1.852790 22 8 0 1.874141 2.208555 0.028707 23 8 0 1.873994 -2.208668 0.028678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533436 0.000000 3 C 2.504680 1.524155 0.000000 4 C 2.573177 2.504644 1.533427 0.000000 5 C 2.391904 2.862647 2.479160 1.504300 0.000000 6 C 1.504298 2.479177 2.862636 2.391910 1.343982 7 H 1.118309 2.198387 3.487370 3.691006 3.352907 8 H 2.177146 1.119214 2.184186 3.267942 3.296259 9 H 3.267910 2.184192 1.119214 2.177144 2.786144 10 H 3.691006 3.487352 2.198391 1.118310 2.186222 11 H 3.445514 3.890759 3.335098 2.256825 1.094271 12 H 2.256825 3.335125 3.890740 3.445520 2.176645 13 H 2.175020 1.120270 2.182205 3.263612 3.870000 14 H 3.263714 2.182210 1.120270 2.175019 3.447399 15 C 3.486290 4.256794 3.826408 2.506082 2.848533 16 C 2.522490 2.912138 2.473539 1.540963 2.440565 17 C 1.540961 2.473560 2.912265 2.522521 2.835379 18 C 2.506160 3.826471 4.256853 3.486214 3.343825 19 O 3.455053 4.628673 4.628654 3.454939 3.328845 20 H 3.314426 3.345051 2.747333 2.199295 3.431324 21 H 2.199291 2.747428 3.345313 3.314538 3.871116 22 O 3.159322 4.600517 5.281775 4.620268 4.262187 23 O 4.620340 5.281669 4.600364 3.159195 3.497229 6 7 8 9 10 6 C 0.000000 7 H 2.186223 0.000000 8 H 2.786219 2.511238 0.000000 9 H 3.296153 4.171922 2.308190 0.000000 10 H 3.352910 4.808417 4.171987 2.511297 0.000000 11 H 2.176643 4.331873 4.190702 3.388340 2.469548 12 H 1.094271 2.469554 3.388423 4.190567 4.331875 13 H 3.447402 2.535077 1.806877 2.928486 4.182121 14 H 3.870032 4.182216 2.928429 1.806876 2.535049 15 C 3.343974 4.339647 5.200762 4.666800 2.802883 16 C 2.835416 3.504473 3.940533 3.456925 2.197326 17 C 2.440534 2.197333 3.456935 3.940609 3.504489 18 C 2.848486 2.803067 4.666873 5.200744 4.339510 19 O 3.328930 4.003772 5.501800 5.501722 4.003547 20 H 3.871106 4.233599 4.431706 3.758353 2.536476 21 H 3.431300 2.536424 3.758392 4.431939 4.233712 22 O 3.497156 3.024554 5.300685 6.188076 5.512358 23 O 4.262371 5.512507 6.188068 5.300530 3.024270 11 12 13 14 15 11 H 0.000000 12 H 2.634224 0.000000 13 H 4.926677 4.267453 0.000000 14 H 4.267420 4.926701 2.300963 0.000000 15 C 3.290438 4.103701 4.722582 4.129342 0.000000 16 C 3.259923 3.835394 3.291404 2.695871 1.513800 17 C 3.835342 3.259879 2.695839 3.291655 2.414448 18 C 4.103491 3.290397 4.129397 4.722770 2.282513 19 O 3.794876 3.795024 5.062783 5.062831 1.397675 20 H 4.210234 4.901082 3.419147 2.488679 2.172515 21 H 4.901075 4.210168 2.488731 3.419586 3.189665 22 O 4.959424 3.600137 4.834947 5.791466 3.401551 23 O 3.600233 4.959706 5.791210 4.834745 1.219931 16 17 18 19 20 16 C 0.000000 17 C 1.550017 0.000000 18 C 2.414439 1.513809 0.000000 19 O 2.403593 2.403608 1.397683 0.000000 20 H 1.118057 2.225756 3.189715 3.168845 0.000000 21 H 2.225759 1.118059 2.172504 3.168803 2.389614 22 O 3.625436 2.509402 1.219931 2.219277 4.357922 23 O 2.509373 3.625440 3.401566 2.219294 2.904427 21 22 23 21 H 0.000000 22 O 2.904448 0.000000 23 O 4.357860 4.417223 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100945 0.9086409 0.6741654 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 475.0444005944 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=899243. SCF Done: E(RAM1) = -0.158294335983 A.U. after 12 cycles Convg = 0.5528D-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=811133. 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 0.001350819 0.000845714 -0.000484358 2 6 0.001158655 0.000180719 0.001021630 3 6 0.001157768 -0.000176420 0.001021045 4 6 0.001348662 -0.000845812 -0.000484895 5 6 -0.003893263 -0.000236913 0.000166069 6 6 -0.003892660 0.000235715 0.000166446 7 1 0.000210308 0.000061465 -0.000090771 8 1 0.000359090 -0.000130397 0.000348657 9 1 0.000358992 0.000130891 0.000348529 10 1 0.000209765 -0.000061502 -0.000090837 11 1 -0.001142033 0.000220485 -0.000172869 12 1 -0.001141939 -0.000220732 -0.000172757 13 1 -0.000240766 0.000043046 0.000262590 14 1 -0.000240888 -0.000042535 0.000262568 15 6 -0.000164105 -0.000198277 0.001344117 16 6 0.000644229 0.000183994 0.001077998 17 6 0.000643725 -0.000187367 0.001077031 18 6 -0.000165761 0.000197431 0.001342895 19 8 0.001697245 0.000000505 -0.004275002 20 1 0.000163887 0.000094463 0.000062300 21 1 0.000163750 -0.000094937 0.000062197 22 8 0.000704399 0.000165072 -0.001396562 23 8 0.000710121 -0.000164610 -0.001396021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275002 RMS 0.001061017 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 = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.64833 # 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 -1.143927 1.288815 0.074352 2 6 0 -2.455178 0.762451 -0.520545 3 6 0 -2.455189 -0.762535 -0.520370 4 6 0 -1.143891 -1.288743 0.074543 5 6 0 -0.954004 -0.671928 1.433242 6 6 0 -0.954047 0.672213 1.433147 7 1 0 -1.136180 2.406448 0.111919 8 1 0 -3.312915 1.151359 0.084536 9 1 0 -3.312877 -1.151299 0.084873 10 1 0 -1.136073 -2.406370 0.112278 11 1 0 -0.818104 -1.316052 2.307022 12 1 0 -0.818190 1.316472 2.306835 13 1 0 -2.571960 1.152249 -1.563677 14 1 0 -2.572061 -1.152576 -1.563401 15 6 0 1.339441 -1.141666 -0.216054 16 6 0 0.000274 -0.774626 -0.816061 17 6 0 0.000318 0.774623 -0.816104 18 6 0 1.339486 1.141599 -0.216041 19 8 0 2.066345 -0.000053 0.132009 20 1 0 -0.087437 -1.192560 -1.849768 21 1 0 -0.087277 1.192505 -1.849842 22 8 0 1.877120 2.209620 0.025043 23 8 0 1.876992 -2.209731 0.025016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533082 0.000000 3 C 2.506221 1.524987 0.000000 4 C 2.577558 2.506192 1.533075 0.000000 5 C 2.393150 2.851008 2.465434 1.504187 0.000000 6 C 1.504186 2.465451 2.850993 2.393155 1.344142 7 H 1.118291 2.200566 3.490276 3.695388 3.354919 8 H 2.173363 1.119413 2.182795 3.264791 3.272284 9 H 3.264753 2.182800 1.119413 2.173361 2.759017 10 H 3.695388 3.490262 2.200569 1.118291 2.187780 11 H 3.446202 3.872380 3.313695 2.256290 1.094010 12 H 2.256291 3.313720 3.872354 3.446208 2.176085 13 H 2.177400 1.119690 2.183695 3.268270 3.863538 14 H 3.268363 2.183699 1.119689 2.177400 3.439331 15 C 3.486931 4.256466 3.825646 2.504599 2.863690 16 C 2.521869 2.911904 2.473233 1.538378 2.445518 17 C 1.538377 2.473249 2.912015 2.521893 2.839507 18 C 2.504664 3.825696 4.256514 3.486856 3.356951 19 O 3.459820 4.631566 4.631549 3.459716 3.356655 20 H 3.312949 3.345908 2.749267 2.197344 3.435134 21 H 2.197341 2.749351 3.346145 3.313047 3.873753 22 O 3.158644 4.600083 5.282053 4.622499 4.278038 23 O 4.622576 5.281969 4.599958 3.158545 3.516031 6 7 8 9 10 6 C 0.000000 7 H 2.187781 0.000000 8 H 2.759092 2.512801 0.000000 9 H 3.272174 4.170888 2.302657 0.000000 10 H 3.354922 4.812818 4.170952 2.512854 0.000000 11 H 2.176084 4.333205 4.153510 3.344995 2.471194 12 H 1.094010 2.471199 3.345075 4.153369 4.333206 13 H 3.439336 2.538129 1.807103 2.927969 4.187405 14 H 3.863564 4.187494 2.927914 1.807102 2.538102 15 C 3.357098 4.338822 5.195453 4.662051 2.799187 16 C 2.839544 3.503129 3.936714 3.454061 2.194467 17 C 2.445491 2.194472 3.454069 3.936775 3.503140 18 C 2.863641 2.799344 4.662111 5.195423 4.338695 19 O 3.356735 4.005973 5.501313 5.501238 4.005774 20 H 3.873747 4.230949 4.431613 3.761383 2.534284 21 H 3.435114 2.534237 3.761416 4.431821 4.231050 22 O 3.515946 3.020971 5.297161 6.183480 5.513102 23 O 4.278226 5.513245 6.183494 5.297038 3.020735 11 12 13 14 15 11 H 0.000000 12 H 2.632524 0.000000 13 H 4.914350 4.252475 0.000000 14 H 4.252443 4.914366 2.304825 0.000000 15 C 3.324353 4.130712 4.730454 4.137066 0.000000 16 C 3.273612 3.846434 3.299723 2.705231 1.512645 17 C 3.846382 3.273576 2.705196 3.299952 2.413602 18 C 4.130508 3.324312 4.137107 4.730626 2.283265 19 O 3.844812 3.844951 5.071196 5.071246 1.397432 20 H 4.222325 4.909845 3.428241 2.501392 2.169698 21 H 4.909836 4.222270 2.501432 3.428645 3.186400 22 O 4.990193 3.642661 4.841113 5.798511 3.402696 23 O 3.642767 4.990472 5.798278 4.840942 1.219770 16 17 18 19 20 16 C 0.000000 17 C 1.549250 0.000000 18 C 2.413594 1.512653 0.000000 19 O 2.401551 2.401564 1.397438 0.000000 20 H 1.118441 2.223954 3.186451 3.160425 0.000000 21 H 2.223955 1.118442 2.169689 3.160382 2.385065 22 O 3.624325 2.507813 1.219770 2.220339 4.353070 23 O 2.507789 3.624328 3.402710 2.220355 2.899730 21 22 23 21 H 0.000000 22 O 2.899753 0.000000 23 O 4.353005 4.419351 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098407 0.9067815 0.6726494 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.9047914991 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=899243. SCF Done: E(RAM1) = -0.158889705933 A.U. after 12 cycles Convg = 0.3226D-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=811133. 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=6.16D-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 0.000264361 0.000178352 0.000236219 2 6 0.000168075 0.000068770 0.000277443 3 6 0.000167383 -0.000065412 0.000276734 4 6 0.000262542 -0.000178438 0.000235787 5 6 -0.002986261 -0.000132386 0.000629646 6 6 -0.002985384 0.000131381 0.000629718 7 1 0.000054907 0.000007326 0.000004617 8 1 0.000068681 -0.000025597 0.000072221 9 1 0.000068543 0.000025927 0.000072091 10 1 0.000054476 -0.000007372 0.000004540 11 1 -0.000609961 0.000134007 -0.000105390 12 1 -0.000609813 -0.000134143 -0.000105319 13 1 -0.000053094 0.000005823 0.000068296 14 1 -0.000053153 -0.000005421 0.000068201 15 6 0.000747957 -0.000018895 0.000009519 16 6 0.000414675 0.000055967 0.000855397 17 6 0.000414416 -0.000058445 0.000854530 18 6 0.000747064 0.000018045 0.000008429 19 8 0.002098919 0.000000189 -0.002658501 20 1 0.000044264 0.000022235 0.000059069 21 1 0.000044152 -0.000022559 0.000058967 22 8 0.000836168 0.000218802 -0.000776392 23 8 0.000841084 -0.000218154 -0.000775820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986261 RMS 0.000733835 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 = 0.25341 NET REACTION COORDINATE UP TO THIS POINT = 4.90174 # 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 -1.143833 1.289326 0.076514 2 6 0 -2.454595 0.762693 -0.520573 3 6 0 -2.454611 -0.762757 -0.520404 4 6 0 -1.143809 -1.289254 0.076702 5 6 0 -0.971902 -0.671940 1.437333 6 6 0 -0.971937 0.672218 1.437239 7 1 0 -1.134404 2.406938 0.113503 8 1 0 -3.311848 1.150727 0.085879 9 1 0 -3.311821 -1.150644 0.086203 10 1 0 -1.134328 -2.406860 0.113857 11 1 0 -0.855100 -1.315719 2.313862 12 1 0 -0.855173 1.316128 2.313677 13 1 0 -2.572525 1.152938 -1.563112 14 1 0 -2.572628 -1.153236 -1.562845 15 6 0 1.344230 -1.141776 -0.216820 16 6 0 0.002210 -0.774379 -0.809675 17 6 0 0.002252 0.774360 -0.809723 18 6 0 1.344271 1.141705 -0.216815 19 8 0 2.076836 -0.000053 0.119416 20 1 0 -0.085959 -1.190988 -1.844343 21 1 0 -0.085808 1.190910 -1.844425 22 8 0 1.881839 2.210363 0.021467 23 8 0 1.881735 -2.210471 0.021443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533608 0.000000 3 C 2.507090 1.525451 0.000000 4 C 2.578581 2.507067 1.533602 0.000000 5 C 2.393314 2.844283 2.457521 1.503977 0.000000 6 C 1.503976 2.457536 2.844264 2.393319 1.344158 7 H 1.118263 2.201930 3.491669 3.696387 3.355357 8 H 2.172461 1.119480 2.182626 3.264044 3.259431 9 H 3.264004 2.182630 1.119481 2.172459 2.744072 10 H 3.696387 3.491658 2.201933 1.118263 2.188132 11 H 3.446063 3.861632 3.301101 2.255868 1.093800 12 H 2.255868 3.301123 3.861603 3.446068 2.175780 13 H 2.179022 1.119414 2.184270 3.270248 3.859384 14 H 3.270331 2.184273 1.119413 2.179023 3.434391 15 C 3.490954 4.260322 3.829754 2.509630 2.884690 16 C 2.521433 2.912398 2.473819 1.537570 2.451210 17 C 1.537569 2.473832 2.912493 2.521450 2.844296 18 C 2.509680 3.829791 4.260357 3.490882 3.374932 19 O 3.469445 4.639530 4.639515 3.469354 3.388678 20 H 3.310702 3.343602 2.747127 2.195249 3.438561 21 H 2.195247 2.747200 3.343812 3.310787 3.876249 22 O 3.163231 4.603718 5.285629 4.626545 4.296066 23 O 4.626626 5.285569 4.603625 3.163164 3.537664 6 7 8 9 10 6 C 0.000000 7 H 2.188132 0.000000 8 H 2.744144 2.513979 0.000000 9 H 3.259322 4.171124 2.301371 0.000000 10 H 3.355359 4.813797 4.171187 2.514025 0.000000 11 H 2.175779 4.333331 4.133144 3.320421 2.471554 12 H 1.093799 2.471558 3.320496 4.133004 4.333333 13 H 3.434396 2.540028 1.807145 2.928018 4.189606 14 H 3.859404 4.189686 2.927966 1.807145 2.540002 15 C 3.375073 4.341210 5.198679 4.665910 2.802326 16 C 2.844332 3.502131 3.935864 3.453545 2.193085 17 C 2.451187 2.193090 3.453551 3.935913 3.502139 18 C 2.884637 2.802454 4.665956 5.198641 4.341095 19 O 3.388750 4.013190 5.510294 5.510226 4.013019 20 H 3.876245 4.228175 4.428966 3.759630 2.532186 21 H 3.438544 2.532145 3.759657 4.429149 4.228263 22 O 3.537561 3.024043 5.301072 6.186652 5.515845 23 O 4.296256 5.515979 6.186688 5.300986 3.023862 11 12 13 14 15 11 H 0.000000 12 H 2.631847 0.000000 13 H 4.906602 4.243279 0.000000 14 H 4.243249 4.906611 2.306175 0.000000 15 C 3.357330 4.157172 4.734890 4.141702 0.000000 16 C 3.283978 3.854951 3.303253 2.709352 1.512440 17 C 3.854902 3.283948 2.709316 3.303457 2.413300 18 C 4.156981 3.357285 4.141730 4.735045 2.283481 19 O 3.891377 3.891502 5.077090 5.077141 1.397605 20 H 4.230580 4.915938 3.428715 2.502836 2.167186 21 H 4.915928 4.230533 2.502866 3.429079 3.183635 22 O 5.017884 3.680369 4.844626 5.802252 3.403328 23 O 3.680493 5.018157 5.802048 4.844488 1.219749 16 17 18 19 20 16 C 0.000000 17 C 1.548739 0.000000 18 C 2.413293 1.512447 0.000000 19 O 2.401430 2.401440 1.397610 0.000000 20 H 1.118872 2.222794 3.183686 3.154736 0.000000 21 H 2.222794 1.118873 2.167178 3.154694 2.381898 22 O 3.623877 2.507155 1.219749 2.221161 4.350019 23 O 2.507136 3.623880 3.403339 2.221173 2.896951 21 22 23 21 H 0.000000 22 O 2.896977 0.000000 23 O 4.349952 4.420834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093974 0.9028147 0.6703364 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.6074916046 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=899243. SCF Done: E(RAM1) = -0.159298024090 A.U. after 11 cycles Convg = 0.7882D-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=811133. 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 -0.000125994 0.000004699 0.000442105 2 6 0.000042246 0.000021289 -0.000206595 3 6 0.000041725 -0.000018886 -0.000207399 4 6 -0.000127468 -0.000004789 0.000441745 5 6 -0.002086839 -0.000062234 0.000635642 6 6 -0.002085906 0.000061435 0.000635682 7 1 -0.000000389 -0.000002737 0.000032456 8 1 -0.000009680 -0.000002215 -0.000031655 9 1 -0.000009799 0.000002425 -0.000031810 10 1 -0.000000715 0.000002705 0.000032384 11 1 -0.000351867 0.000058803 -0.000027723 12 1 -0.000351700 -0.000058869 -0.000027646 13 1 0.000023371 0.000004903 -0.000016439 14 1 0.000023361 -0.000004593 -0.000016557 15 6 0.000618394 0.000011316 -0.000112723 16 6 0.000173573 0.000026418 0.000917518 17 6 0.000173429 -0.000028193 0.000916795 18 6 0.000617816 -0.000011912 -0.000113665 19 8 0.001663994 0.000000128 -0.002180301 20 1 0.000003327 0.000016345 0.000066650 21 1 0.000003243 -0.000016587 0.000066573 22 8 0.000881101 0.000055301 -0.000607815 23 8 0.000884778 -0.000054754 -0.000607223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180301 RMS 0.000573142 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 = 0.25688 NET REACTION COORDINATE UP TO THIS POINT = 5.15863 # 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 -1.145638 1.289414 0.080379 2 6 0 -2.454144 0.762832 -0.523426 3 6 0 -2.454164 -0.762877 -0.523265 4 6 0 -1.145626 -1.289343 0.080564 5 6 0 -0.988419 -0.671926 1.442654 6 6 0 -0.988447 0.672199 1.442560 7 1 0 -1.135596 2.406997 0.117340 8 1 0 -3.313794 1.150651 0.079791 9 1 0 -3.313778 -1.150550 0.080097 10 1 0 -1.135551 -2.406920 0.117688 11 1 0 -0.885024 -1.315610 2.320821 12 1 0 -0.885081 1.316009 2.320638 13 1 0 -2.567901 1.153270 -1.566254 14 1 0 -2.568004 -1.153537 -1.566001 15 6 0 1.348804 -1.141904 -0.217730 16 6 0 0.003049 -0.774280 -0.801451 17 6 0 0.003091 0.774248 -0.801505 18 6 0 1.348841 1.141828 -0.217733 19 8 0 2.087239 -0.000052 0.105741 20 1 0 -0.086463 -1.189304 -1.837140 21 1 0 -0.086321 1.189204 -1.837231 22 8 0 1.887802 2.210462 0.017522 23 8 0 1.887719 -2.210567 0.017503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534294 0.000000 3 C 2.507694 1.525709 0.000000 4 C 2.578757 2.507677 1.534290 0.000000 5 C 2.393192 2.841188 2.453877 1.503730 0.000000 6 C 1.503729 2.453892 2.841168 2.393195 1.344125 7 H 1.118238 2.202822 3.492434 3.696536 3.355277 8 H 2.172592 1.119497 2.182712 3.264127 3.253698 9 H 3.264087 2.182715 1.119497 2.172590 2.737323 10 H 3.696536 3.492426 2.202824 1.118239 2.188009 11 H 3.445816 3.856397 3.294926 2.255516 1.093708 12 H 2.255517 3.294945 3.856368 3.445819 2.175643 13 H 2.180085 1.119318 2.184579 3.271275 3.857413 14 H 3.271346 2.184582 1.119318 2.180087 3.432060 15 C 3.496058 4.264256 3.834003 2.516525 2.905231 16 C 2.521099 2.911668 2.472936 1.537106 2.455503 17 C 1.537105 2.472945 2.911747 2.521111 2.847940 18 C 2.516560 3.834029 4.264281 3.495989 3.392547 19 O 3.480641 4.647795 4.647784 3.480564 3.420297 20 H 3.307986 3.338052 2.741189 2.193040 3.440676 21 H 2.193040 2.741252 3.338234 3.308060 3.877529 22 O 3.170810 4.608769 5.290167 4.631878 4.314141 23 O 4.631962 5.290130 4.608707 3.170775 3.559585 6 7 8 9 10 6 C 0.000000 7 H 2.188010 0.000000 8 H 2.737389 2.514827 0.000000 9 H 3.253596 4.171571 2.301202 0.000000 10 H 3.355279 4.813916 4.171629 2.514866 0.000000 11 H 2.175642 4.333118 4.123540 3.308615 2.471340 12 H 1.093708 2.471342 3.308683 4.123410 4.333120 13 H 3.432065 2.541223 1.807160 2.928207 4.190733 14 H 3.857428 4.190803 2.928159 1.807160 2.541200 15 C 3.392680 4.345022 5.204243 4.672093 2.807987 16 C 2.847973 3.501601 3.934895 3.452543 2.192428 17 C 2.455482 2.192431 3.452548 3.934932 3.501606 18 C 2.905174 2.808087 4.672126 5.204202 4.344919 19 O 3.420358 4.022522 5.522314 5.522255 4.022379 20 H 3.877525 4.225405 4.423311 3.754047 2.530717 21 H 3.440662 2.530680 3.754070 4.423469 4.225482 22 O 3.559466 3.031423 5.308830 6.193284 5.520047 23 O 4.314331 5.520172 6.193335 5.308778 3.031295 11 12 13 14 15 11 H 0.000000 12 H 2.631619 0.000000 13 H 4.902734 4.238667 0.000000 14 H 4.238640 4.902739 2.306807 0.000000 15 C 3.385913 4.180298 4.735707 4.142385 0.000000 16 C 3.290942 3.860767 3.303053 2.709001 1.512261 17 C 3.860722 3.290916 2.708966 3.303231 2.413167 18 C 4.180121 3.385863 4.142404 4.735842 2.283732 19 O 3.933399 3.933506 5.078982 5.079029 1.397765 20 H 4.235835 4.919502 3.423239 2.496566 2.164423 21 H 4.919493 4.235796 2.496590 3.423558 3.180633 22 O 5.042513 3.713929 4.845544 5.803296 3.403560 23 O 3.714072 5.042776 5.803123 4.845437 1.219756 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413162 1.512266 0.000000 19 O 2.401307 2.401314 1.397769 0.000000 20 H 1.119334 2.221732 3.180684 3.148665 0.000000 21 H 2.221733 1.119335 2.164418 3.148624 2.378507 22 O 3.623769 2.507121 1.219756 2.221245 4.346942 23 O 2.507107 3.623771 3.403568 2.221254 2.894836 21 22 23 21 H 0.000000 22 O 2.894864 0.000000 23 O 4.346873 4.421029 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090223 0.8984112 0.6679692 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 474.2942346904 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=899243. SCF Done: E(RAM1) = -0.159612154935 A.U. after 12 cycles Convg = 0.2847D-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=811133. 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 -0.000224699 -0.000008842 0.000445806 2 6 0.000063462 0.000013083 -0.000347150 3 6 0.000063129 -0.000011455 -0.000347948 4 6 -0.000225824 0.000008752 0.000445475 5 6 -0.001491882 -0.000031471 0.000534497 6 6 -0.001491058 0.000030831 0.000534559 7 1 -0.000016341 -0.000002329 0.000037320 8 1 -0.000016773 -0.000000734 -0.000069281 9 1 -0.000016839 0.000000863 -0.000069456 10 1 -0.000016573 0.000002311 0.000037256 11 1 -0.000222997 0.000028566 0.000004296 12 1 -0.000222845 -0.000028604 0.000004370 13 1 0.000051262 0.000000543 -0.000028260 14 1 0.000051288 -0.000000300 -0.000028362 15 6 0.000438071 0.000014030 -0.000062770 16 6 0.000059524 0.000010059 0.000836127 17 6 0.000059419 -0.000011270 0.000835574 18 6 0.000437657 -0.000014444 -0.000063529 19 8 0.001170751 0.000000102 -0.001774772 20 1 -0.000006585 0.000013364 0.000062212 21 1 -0.000006652 -0.000013537 0.000062160 22 8 0.000781030 -0.000023843 -0.000524387 23 8 0.000783476 0.000024323 -0.000523738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774772 RMS 0.000450312 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 = 0.25822 NET REACTION COORDINATE UP TO THIS POINT = 5.41685 # 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 -1.148221 1.289482 0.085074 2 6 0 -2.453366 0.762931 -0.527659 3 6 0 -2.453389 -0.762960 -0.527507 4 6 0 -1.148220 -1.289412 0.085255 5 6 0 -1.003951 -0.671906 1.448444 6 6 0 -1.003969 0.672171 1.448352 7 1 0 -1.138065 2.407030 0.122302 8 1 0 -3.316840 1.150739 0.070031 9 1 0 -3.316836 -1.150626 0.070314 10 1 0 -1.138047 -2.406954 0.122643 11 1 0 -0.911171 -1.315507 2.327824 12 1 0 -0.911209 1.315896 2.327643 13 1 0 -2.560370 1.153414 -1.571161 14 1 0 -2.560468 -1.153651 -1.570924 15 6 0 1.352918 -1.142072 -0.218422 16 6 0 0.003285 -0.774278 -0.792361 17 6 0 0.003325 0.774234 -0.792421 18 6 0 1.352951 1.141993 -0.218433 19 8 0 2.096902 -0.000051 0.091923 20 1 0 -0.087787 -1.187553 -1.829123 21 1 0 -0.087653 1.187434 -1.829221 22 8 0 1.894314 2.210236 0.013113 23 8 0 1.894249 -2.210337 0.013099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534959 0.000000 3 C 2.508234 1.525892 0.000000 4 C 2.578894 2.508223 1.534957 0.000000 5 C 2.393039 2.839814 2.452253 1.503467 0.000000 6 C 1.503466 2.452266 2.839796 2.393042 1.344077 7 H 1.118213 2.203525 3.493017 3.696641 3.355068 8 H 2.173105 1.119471 2.182853 3.264580 3.251387 9 H 3.264542 2.182855 1.119471 2.173104 2.734566 10 H 3.696641 3.493011 2.203527 1.118214 2.187721 11 H 3.445590 3.853836 3.291908 2.255214 1.093681 12 H 2.255214 3.291924 3.853809 3.445593 2.175534 13 H 2.180778 1.119296 2.184754 3.271893 3.856456 14 H 3.271952 2.184756 1.119296 2.180781 3.430949 15 C 3.501466 4.267606 3.837607 2.523811 2.924779 16 C 2.520905 2.910019 2.470935 1.536729 2.458905 17 C 1.536729 2.470942 2.910084 2.520913 2.850859 18 C 2.523833 3.837624 4.267622 3.501402 3.409354 19 O 3.491957 4.655208 4.655198 3.491893 3.450627 20 H 3.305204 3.330790 2.733232 2.190831 3.442048 21 H 2.190831 2.733288 3.330946 3.305266 3.878122 22 O 3.179620 4.614049 5.294779 4.637861 4.332073 23 O 4.637946 5.294761 4.614012 3.179611 3.581417 6 7 8 9 10 6 C 0.000000 7 H 2.187721 0.000000 8 H 2.734624 2.515563 0.000000 9 H 3.251297 4.172129 2.301365 0.000000 10 H 3.355070 4.813984 4.172180 2.515595 0.000000 11 H 2.175533 4.332792 4.119131 3.303144 2.470942 12 H 1.093681 2.470944 3.303203 4.119017 4.332793 13 H 3.430953 2.542110 1.807143 2.928358 4.191443 14 H 3.856467 4.191502 2.928317 1.807142 2.542090 15 C 3.409477 4.349393 5.210262 4.678680 2.814456 16 C 2.850889 3.501429 3.933528 3.450949 2.192146 17 C 2.458886 2.192148 3.450953 3.933556 3.501432 18 C 2.924719 2.814530 4.678700 5.210220 4.349302 19 O 3.450678 4.032365 5.534745 5.534695 4.032248 20 H 3.878119 4.222815 4.416014 3.746463 2.529699 21 H 3.442036 2.529669 3.746485 4.416150 4.222881 22 O 3.581285 3.040719 5.318073 6.201190 5.525003 23 O 4.332259 5.525118 6.201252 5.318051 3.040638 11 12 13 14 15 11 H 0.000000 12 H 2.631403 0.000000 13 H 4.900767 4.236367 0.000000 14 H 4.236344 4.900769 2.307064 0.000000 15 C 3.411679 4.201230 4.734236 4.140530 0.000000 16 C 3.296167 3.865172 3.300735 2.706088 1.512015 17 C 3.865132 3.296144 2.706058 3.300885 2.413111 18 C 4.201069 3.411623 4.140542 4.734349 2.284065 19 O 3.972176 3.972265 5.078042 5.078085 1.397870 20 H 4.239640 4.921787 3.414724 2.486357 2.161494 21 H 4.921780 4.239607 2.486379 3.414997 3.177501 22 O 5.065521 3.745378 4.844689 5.802585 3.403629 23 O 3.745538 5.065770 5.802442 4.844607 1.219767 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413107 1.512018 0.000000 19 O 2.400962 2.400967 1.397872 0.000000 20 H 1.119806 2.220734 3.177551 3.142204 0.000000 21 H 2.220734 1.119806 2.161491 3.142164 2.374986 22 O 3.623824 2.507355 1.219767 2.220950 4.343677 23 O 2.507345 3.623826 3.403635 2.220957 2.892808 21 22 23 21 H 0.000000 22 O 2.892838 0.000000 23 O 4.343608 4.420573 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086438 0.8940545 0.6656983 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.9927166897 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=899243. SCF Done: E(RAM1) = -0.159853378894 A.U. after 12 cycles Convg = 0.2848D-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=811133. 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=5.21D-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 -0.000206985 -0.000009949 0.000366767 2 6 0.000070907 0.000013373 -0.000314341 3 6 0.000070727 -0.000012335 -0.000315050 4 6 -0.000207766 0.000009860 0.000366440 5 6 -0.001072140 -0.000020455 0.000407530 6 6 -0.001071531 0.000019920 0.000407628 7 1 -0.000016827 -0.000002174 0.000031765 8 1 -0.000006881 -0.000002481 -0.000070378 9 1 -0.000006896 0.000002560 -0.000070555 10 1 -0.000016981 0.000002162 0.000031705 11 1 -0.000151738 0.000017775 0.000007939 12 1 -0.000151626 -0.000017803 0.000008009 13 1 0.000050589 -0.000002751 -0.000017159 14 1 0.000050635 0.000002938 -0.000017227 15 6 0.000316819 0.000012800 -0.000030466 16 6 0.000027916 0.000005367 0.000666220 17 6 0.000027834 -0.000006118 0.000665862 18 6 0.000316533 -0.000013039 -0.000031066 19 8 0.000773622 0.000000078 -0.001311667 20 1 -0.000006638 0.000010110 0.000050052 21 1 -0.000006690 -0.000010222 0.000050026 22 8 0.000607850 -0.000042488 -0.000441378 23 8 0.000609264 0.000042872 -0.000440659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311667 RMS 0.000336403 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 = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 5.67558 # 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 -1.151041 1.289558 0.090111 2 6 0 -2.452325 0.763018 -0.532378 3 6 0 -2.452350 -0.763032 -0.532237 4 6 0 -1.151051 -1.289489 0.090287 5 6 0 -1.019173 -0.671884 1.454400 6 6 0 -1.019183 0.672141 1.454310 7 1 0 -1.140941 2.407067 0.127719 8 1 0 -3.320123 1.150878 0.058889 9 1 0 -3.320130 -1.150757 0.059146 10 1 0 -1.140948 -2.406993 0.128050 11 1 0 -0.936092 -1.315401 2.334811 12 1 0 -0.936112 1.315778 2.334634 13 1 0 -2.551604 1.153487 -1.576645 14 1 0 -2.551694 -1.153693 -1.576427 15 6 0 1.356830 -1.142252 -0.218960 16 6 0 0.003339 -0.774305 -0.782907 17 6 0 0.003378 0.774251 -0.782970 18 6 0 1.356860 1.142170 -0.218979 19 8 0 2.105885 -0.000049 0.078636 20 1 0 -0.089338 -1.185775 -1.820760 21 1 0 -0.089214 1.185641 -1.820864 22 8 0 1.901103 2.209921 0.008106 23 8 0 1.901051 -2.210018 0.008102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535603 0.000000 3 C 2.508754 1.526050 0.000000 4 C 2.579047 2.508747 1.535602 0.000000 5 C 2.392891 2.839041 2.451333 1.503206 0.000000 6 C 1.503206 2.451343 2.839025 2.392893 1.344026 7 H 1.118187 2.204167 3.493546 3.696759 3.354825 8 H 2.173735 1.119422 2.183006 3.265157 3.250275 9 H 3.265125 2.183007 1.119422 2.173734 2.733213 10 H 3.696759 3.493543 2.204169 1.118187 2.187381 11 H 3.445387 3.852215 3.290003 2.254942 1.093682 12 H 2.254943 3.290016 3.852192 3.445389 2.175434 13 H 2.181323 1.119293 2.184876 3.272361 3.855848 14 H 3.272408 2.184878 1.119293 2.181325 3.430258 15 C 3.506942 4.270590 3.840807 2.531161 2.943937 16 C 2.520770 2.907991 2.468475 1.536391 2.462024 17 C 1.536391 2.468481 2.908042 2.520775 2.853549 18 C 2.531172 3.840816 4.270599 3.506883 3.425861 19 O 3.502969 4.661855 4.661847 3.502916 3.479953 20 H 3.302411 3.322865 2.724487 2.188628 3.443160 21 H 2.188630 2.724537 3.322995 3.302463 3.878476 22 O 3.188947 4.619306 5.299337 4.644164 4.350239 23 O 4.644246 5.299334 4.619290 3.188958 3.603517 6 7 8 9 10 6 C 0.000000 7 H 2.187381 0.000000 8 H 2.733261 2.516264 0.000000 9 H 3.250200 4.172730 2.301635 0.000000 10 H 3.354826 4.814059 4.172773 2.516289 0.000000 11 H 2.175433 4.332434 4.116547 3.299909 2.470493 12 H 1.093681 2.470494 3.299957 4.116452 4.332435 13 H 3.430262 2.542890 1.807097 2.928478 4.192010 14 H 3.855856 4.192057 2.928444 1.807097 2.542874 15 C 3.425973 4.353930 5.216276 4.685228 2.821148 16 C 2.853576 3.501391 3.931965 3.449089 2.192009 17 C 2.462007 2.192010 3.449092 3.931986 3.501392 18 C 2.943876 2.821201 4.685238 5.216235 4.353852 19 O 3.479995 4.042091 5.546764 5.546724 4.041997 20 H 3.878473 4.220303 4.408061 3.738087 2.528856 21 H 3.443151 2.528831 3.738108 4.408175 4.220358 22 O 3.603379 3.050772 5.327791 6.209512 5.530312 23 O 4.350416 5.530415 6.209578 5.327792 3.050728 11 12 13 14 15 11 H 0.000000 12 H 2.631178 0.000000 13 H 4.899467 4.234886 0.000000 14 H 4.234868 4.899468 2.307180 0.000000 15 C 3.436454 4.221414 4.731763 4.137560 0.000000 16 C 3.300830 3.869118 3.297596 2.702185 1.511740 17 C 3.869083 3.300811 2.702161 3.297716 2.413073 18 C 4.221271 3.436394 4.137569 4.731855 2.284422 19 O 4.009251 4.009324 5.075708 5.075744 1.397954 20 H 4.242943 4.923627 3.405069 2.474657 2.158485 21 H 4.923621 4.242916 2.474680 3.405296 3.174306 22 O 5.088332 3.776509 4.842943 5.801038 3.403653 23 O 3.776677 5.088564 5.800925 4.842881 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413071 1.511742 0.000000 19 O 2.400506 2.400509 1.397955 0.000000 20 H 1.120285 2.219754 3.174354 3.135707 0.000000 21 H 2.219754 1.120285 2.158484 3.135669 2.371416 22 O 3.623922 2.507650 1.219778 2.220558 4.340202 23 O 2.507644 3.623923 3.403656 2.220561 2.890581 21 22 23 21 H 0.000000 22 O 2.890613 0.000000 23 O 4.340135 4.419938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082406 0.8897734 0.6634872 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.6999092963 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=899243. SCF Done: E(RAM1) = -0.160025894221 A.U. after 12 cycles Convg = 0.2973D-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=811133. 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 -0.000152106 -0.000011946 0.000259306 2 6 0.000059059 0.000013201 -0.000218872 3 6 0.000058985 -0.000012607 -0.000219441 4 6 -0.000152591 0.000011859 0.000258971 5 6 -0.000716251 -0.000017812 0.000270341 6 6 -0.000715862 0.000017337 0.000270468 7 1 -0.000012406 -0.000002315 0.000022376 8 1 0.000003202 -0.000003747 -0.000054792 9 1 0.000003228 0.000003795 -0.000054949 10 1 -0.000012495 0.000002306 0.000022317 11 1 -0.000100038 0.000014569 -0.000001116 12 1 -0.000099967 -0.000014595 -0.000001048 13 1 0.000037592 -0.000004131 -0.000003454 14 1 0.000037639 0.000004269 -0.000003484 15 6 0.000220984 0.000009406 -0.000009702 16 6 0.000024412 0.000004654 0.000464124 17 6 0.000024356 -0.000005029 0.000463944 18 6 0.000220823 -0.000009489 -0.000010142 19 8 0.000446715 0.000000055 -0.000840365 20 1 -0.000003589 0.000006746 0.000035157 21 1 -0.000003628 -0.000006806 0.000035151 22 8 0.000415657 -0.000041002 -0.000342787 23 8 0.000416281 0.000041281 -0.000342003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840365 RMS 0.000225528 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.93439 # 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 -1.153923 1.289635 0.095281 2 6 0 -2.451134 0.763100 -0.537199 3 6 0 -2.451160 -0.763102 -0.537072 4 6 0 -1.153941 -1.289568 0.095448 5 6 0 -1.034431 -0.671866 1.460381 6 6 0 -1.034432 0.672110 1.460296 7 1 0 -1.143922 2.407104 0.133292 8 1 0 -3.323353 1.151025 0.047375 9 1 0 -3.323369 -1.150901 0.047599 10 1 0 -1.143950 -2.407032 0.133605 11 1 0 -0.960900 -1.315300 2.341712 12 1 0 -0.960904 1.315657 2.341543 13 1 0 -2.542422 1.153546 -1.582202 14 1 0 -2.542500 -1.153718 -1.582007 15 6 0 1.360675 -1.142430 -0.219324 16 6 0 0.003397 -0.774333 -0.773253 17 6 0 0.003434 0.774273 -0.773319 18 6 0 1.360705 1.142349 -0.219353 19 8 0 2.114171 -0.000048 0.066503 20 1 0 -0.090838 -1.183986 -1.812208 21 1 0 -0.090727 1.183841 -1.812314 22 8 0 1.908217 2.209603 0.002210 23 8 0 1.908171 -2.209696 0.002224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536238 0.000000 3 C 2.509268 1.526202 0.000000 4 C 2.579203 2.509263 1.536238 0.000000 5 C 2.392752 2.838398 2.450565 1.502957 0.000000 6 C 1.502957 2.450573 2.838385 2.392754 1.343975 7 H 1.118160 2.204792 3.494061 3.696880 3.354580 8 H 2.174382 1.119365 2.183158 3.265755 3.249413 9 H 3.265729 2.183159 1.119365 2.174382 2.732154 10 H 3.696879 3.494059 2.204794 1.118160 2.187037 11 H 3.445198 3.850801 3.288342 2.254690 1.093690 12 H 2.254690 3.288352 3.850783 3.445200 2.175339 13 H 2.181834 1.119291 2.184986 3.272796 3.855318 14 H 3.272830 2.184987 1.119291 2.181836 3.429662 15 C 3.512424 4.273404 3.843819 2.538509 2.963001 16 C 2.520656 2.905881 2.465919 1.536080 2.465098 17 C 1.536079 2.465924 2.905919 2.520657 2.856203 18 C 2.538511 3.843822 4.273406 3.512373 3.442318 19 O 3.513481 4.667855 4.667848 3.513440 3.508266 20 H 3.299616 3.314784 2.715554 2.186433 3.444194 21 H 2.186435 2.715597 3.314887 3.299657 3.878757 22 O 3.198703 4.624638 5.303958 4.650775 4.369016 23 O 4.650849 5.303965 4.624635 3.198728 3.626300 6 7 8 9 10 6 C 0.000000 7 H 2.187037 0.000000 8 H 2.732190 2.516950 0.000000 9 H 3.249355 4.173336 2.301926 0.000000 10 H 3.354581 4.814136 4.173368 2.516968 0.000000 11 H 2.175338 4.332078 4.114356 3.297156 2.470045 12 H 1.093690 2.470046 3.297193 4.114283 4.332079 13 H 3.429665 2.543645 1.807037 2.928584 4.192545 14 H 3.855324 4.192580 2.928559 1.807037 2.543632 15 C 3.442414 4.358502 5.222182 4.691651 2.827884 16 C 2.856226 3.501386 3.930356 3.447169 2.191918 17 C 2.465084 2.191918 3.447172 3.930371 3.501386 18 C 2.962942 2.827918 4.691654 5.222146 4.358438 19 O 3.508299 4.051421 5.558058 5.558027 4.051350 20 H 3.878755 4.217805 4.399941 3.729509 2.528058 21 H 3.444187 2.528038 3.729530 4.400031 4.217849 22 O 3.626167 3.061330 5.337785 6.218082 5.535911 23 O 4.369175 5.536000 6.218145 5.337801 3.061315 11 12 13 14 15 11 H 0.000000 12 H 2.630957 0.000000 13 H 4.898317 4.233586 0.000000 14 H 4.233573 4.898317 2.307264 0.000000 15 C 3.460997 4.241458 4.728965 4.134224 0.000000 16 C 3.305377 3.872969 3.294284 2.698075 1.511469 17 C 3.872940 3.305361 2.698058 3.294375 2.413041 18 C 4.241337 3.460938 4.134232 4.729034 2.284779 19 O 4.045062 4.045118 5.072757 5.072784 1.398032 20 H 4.246092 4.925330 3.395176 2.462632 2.155434 21 H 4.925326 4.246070 2.462657 3.395353 3.171076 22 O 5.111755 3.808343 4.840847 5.799186 3.403675 23 O 3.808506 5.111959 5.799101 4.840801 1.219792 16 17 18 19 20 16 C 0.000000 17 C 1.548605 0.000000 18 C 2.413039 1.511470 0.000000 19 O 2.400016 2.400018 1.398033 0.000000 20 H 1.120769 2.218773 3.171118 3.129429 0.000000 21 H 2.218772 1.120769 2.155434 3.129396 2.367826 22 O 3.624025 2.507951 1.219791 2.220159 4.336447 23 O 2.507947 3.624025 3.403677 2.220161 2.887954 21 22 23 21 H 0.000000 22 O 2.887985 0.000000 23 O 4.336384 4.419299 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078299 0.8855265 0.6612894 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.4114073112 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=899243. SCF Done: E(RAM1) = -0.160131004683 A.U. after 11 cycles Convg = 0.9679D-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=811133. 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=4.27D-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 -0.000089494 -0.000014379 0.000145249 2 6 0.000037203 0.000011892 -0.000109657 3 6 0.000037182 -0.000011610 -0.000110051 4 6 -0.000089745 0.000014289 0.000144915 5 6 -0.000375994 -0.000017897 0.000132262 6 6 -0.000375794 0.000017460 0.000132408 7 1 -0.000006962 -0.000002480 0.000012046 8 1 0.000011016 -0.000004361 -0.000033991 9 1 0.000011075 0.000004394 -0.000034116 10 1 -0.000007002 0.000002471 0.000011989 11 1 -0.000052969 0.000013829 -0.000014111 12 1 -0.000052932 -0.000013854 -0.000014044 13 1 0.000020912 -0.000004542 0.000008627 14 1 0.000020947 0.000004638 0.000008633 15 6 0.000132552 0.000000448 0.000005718 16 6 0.000024596 0.000003966 0.000253233 17 6 0.000024577 -0.000004062 0.000253193 18 6 0.000132493 -0.000000372 0.000005426 19 8 0.000166986 0.000000041 -0.000397282 20 1 -0.000000239 0.000003390 0.000019471 21 1 -0.000000267 -0.000003410 0.000019482 22 8 0.000215886 -0.000039598 -0.000220102 23 8 0.000215975 0.000039747 -0.000219299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397282 RMS 0.000117864 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 6.19314 # 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 -1.156837 1.289708 0.100498 2 6 0 -2.449881 0.763184 -0.541964 3 6 0 -2.449907 -0.763166 -0.541867 4 6 0 -1.156868 -1.289649 0.100637 5 6 0 -1.049754 -0.671861 1.466302 6 6 0 -1.049744 0.672067 1.466230 7 1 0 -1.146959 2.407137 0.138904 8 1 0 -3.326469 1.151165 0.035888 9 1 0 -3.326496 -1.151044 0.036053 10 1 0 -1.147013 -2.407073 0.139165 11 1 0 -0.985758 -1.315221 2.348441 12 1 0 -0.985739 1.315520 2.348300 13 1 0 -2.533179 1.153619 -1.587634 14 1 0 -2.533240 -1.153732 -1.587486 15 6 0 1.364418 -1.142604 -0.219301 16 6 0 0.003513 -0.774353 -0.763462 17 6 0 0.003546 0.774292 -0.763526 18 6 0 1.364450 1.142529 -0.219351 19 8 0 2.121146 -0.000043 0.057426 20 1 0 -0.092122 -1.182206 -1.803517 21 1 0 -0.092038 1.182064 -1.803617 22 8 0 1.916035 2.209320 -0.005654 23 8 0 1.915981 -2.209403 -0.005587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536863 0.000000 3 C 2.509772 1.526349 0.000000 4 C 2.579357 2.509769 1.536863 0.000000 5 C 2.392623 2.837753 2.449798 1.502723 0.000000 6 C 1.502723 2.449802 2.837746 2.392624 1.343928 7 H 1.118132 2.205395 3.494558 3.696997 3.354350 8 H 2.175011 1.119307 2.183305 3.266334 3.248529 9 H 3.266320 2.183306 1.119307 2.175011 2.731078 10 H 3.696997 3.494557 2.205396 1.118132 2.186713 11 H 3.445022 3.849398 3.286697 2.254453 1.093699 12 H 2.254453 3.286702 3.849388 3.445023 2.175248 13 H 2.182344 1.119288 2.185093 3.273233 3.854797 14 H 3.273251 2.185093 1.119288 2.182346 3.429074 15 C 3.517832 4.276098 3.846700 2.545754 2.981791 16 C 2.520553 2.903829 2.463433 1.535800 2.468142 17 C 1.535799 2.463436 2.903849 2.520553 2.858834 18 C 2.545752 3.846700 4.276097 3.517801 3.458586 19 O 3.522852 4.672908 4.672904 3.522829 3.534243 20 H 3.296855 3.306825 2.706753 2.184269 3.445175 21 H 2.184270 2.706779 3.306884 3.296879 3.878998 22 O 3.209283 4.630352 5.308921 4.657984 4.389050 23 O 4.658030 5.308929 4.630354 3.209304 3.650489 6 7 8 9 10 6 C 0.000000 7 H 2.186713 0.000000 8 H 2.731097 2.517606 0.000000 9 H 3.248498 4.173920 2.302208 0.000000 10 H 3.354350 4.814210 4.173937 2.517616 0.000000 11 H 2.175248 4.331742 4.112164 3.294412 2.469625 12 H 1.093699 2.469626 3.294432 4.112125 4.331742 13 H 3.429076 2.544375 1.806970 2.928683 4.193069 14 H 3.854800 4.193087 2.928669 1.806970 2.544369 15 C 3.458645 4.363024 5.227898 4.697867 2.834548 16 C 2.858847 3.501389 3.928786 3.445299 2.191854 17 C 2.468133 2.191854 3.445300 3.928794 3.501388 18 C 2.981753 2.834565 4.697866 5.227876 4.362987 19 O 3.534261 4.059761 5.567966 5.567950 4.059721 20 H 3.878997 4.215337 4.391929 3.721044 2.527273 21 H 3.445170 2.527261 3.721059 4.391981 4.215363 22 O 3.650402 3.072778 5.348389 6.227192 5.542050 23 O 4.389150 5.542104 6.227232 5.348405 3.072777 11 12 13 14 15 11 H 0.000000 12 H 2.630741 0.000000 13 H 4.897180 4.232300 0.000000 14 H 4.232293 4.897181 2.307352 0.000000 15 C 3.485171 4.261243 4.726123 4.130834 0.000000 16 C 3.309855 3.876758 3.291070 2.694079 1.511219 17 C 3.876741 3.309845 2.694070 3.291120 2.413015 18 C 4.261169 3.485133 4.130839 4.726161 2.285132 19 O 4.078148 4.078179 5.069506 5.069521 1.398092 20 H 4.249122 4.926944 3.385476 2.450824 2.152398 21 H 4.926942 4.249109 2.450841 3.385576 3.167871 22 O 5.136589 3.841910 4.838664 5.797272 3.403721 23 O 3.842017 5.136716 5.797225 4.838638 1.219818 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511220 0.000000 19 O 2.399538 2.399539 1.398092 0.000000 20 H 1.121252 2.217796 3.167898 3.123968 0.000000 21 H 2.217796 1.121251 2.152399 3.123947 2.364271 22 O 3.624130 2.508244 1.219818 2.219759 4.332142 23 O 2.508242 3.624130 3.403722 2.219760 2.884469 21 22 23 21 H 0.000000 22 O 2.884490 0.000000 23 O 4.332102 4.418722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074246 0.8813018 0.6590876 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.1269635343 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=899243. SCF Done: E(RAM1) = -0.160170364337 A.U. after 12 cycles Convg = 0.2292D-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=811133. 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 -0.000026448 -0.000016622 0.000031918 2 6 0.000011834 0.000010095 -0.000003122 3 6 0.000011817 -0.000010033 -0.000003297 4 6 -0.000026526 0.000016556 0.000031674 5 6 -0.000042120 -0.000018217 -0.000000489 6 6 -0.000042047 0.000017905 -0.000000373 7 1 -0.000001391 -0.000002592 0.000001791 8 1 0.000017159 -0.000004620 -0.000012586 9 1 0.000017275 0.000004678 -0.000012694 10 1 -0.000001387 0.000002580 0.000001747 11 1 -0.000007170 0.000013503 -0.000026927 12 1 -0.000007154 -0.000013502 -0.000026859 13 1 0.000003879 -0.000004619 0.000018982 14 1 0.000003905 0.000004678 0.000019053 15 6 0.000051251 -0.000030761 0.000013907 16 6 0.000020602 0.000000752 0.000041194 17 6 0.000020694 -0.000000686 0.000041215 18 6 0.000051390 0.000031185 0.000013806 19 8 -0.000044117 -0.000000005 -0.000038959 20 1 0.000002309 0.000000159 0.000003560 21 1 0.000002306 -0.000000158 0.000003580 22 8 -0.000008091 -0.000056549 -0.000048878 23 8 -0.000007970 0.000056272 -0.000048243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056549 RMS 0.000023742 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 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155371 1.289670 0.097888 2 6 0 -2.450484 0.763141 -0.539578 3 6 0 -2.450510 -0.763135 -0.539462 4 6 0 -1.155394 -1.289605 0.098047 5 6 0 -1.042093 -0.671859 1.463323 6 6 0 -1.042091 0.672092 1.463242 7 1 0 -1.145428 2.407118 0.136096 8 1 0 -3.324874 1.151096 0.041624 9 1 0 -3.324895 -1.150973 0.041828 10 1 0 -1.145466 -2.407049 0.136394 11 1 0 -0.973343 -1.315256 2.345033 12 1 0 -0.973338 1.315597 2.344873 13 1 0 -2.537776 1.153579 -1.584901 14 1 0 -2.537847 -1.153730 -1.584722 15 6 0 1.362576 -1.142517 -0.219392 16 6 0 0.003465 -0.774343 -0.768356 17 6 0 0.003500 0.774282 -0.768422 18 6 0 1.362606 1.142437 -0.219428 19 8 0 2.117884 -0.000046 0.061245 20 1 0 -0.091490 -1.183090 -1.807864 21 1 0 -0.091388 1.182944 -1.807969 22 8 0 1.911954 2.209449 -0.001288 23 8 0 1.911908 -2.209539 -0.001258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536526 0.000000 3 C 2.509503 1.526276 0.000000 4 C 2.579276 2.509500 1.536526 0.000000 5 C 2.392665 2.838028 2.450125 1.502807 0.000000 6 C 1.502806 2.450132 2.838017 2.392667 1.343952 7 H 1.118146 2.205078 3.494299 3.696933 3.354447 8 H 2.174652 1.119314 2.183222 3.266015 3.248921 9 H 3.265993 2.183222 1.119315 2.174652 2.731553 10 H 3.696933 3.494297 2.205079 1.118146 2.186849 11 H 3.445060 3.850021 3.287426 2.254496 1.093663 12 H 2.254496 3.287434 3.850007 3.445062 2.175279 13 H 2.182049 1.119268 2.185029 3.272986 3.854992 14 H 3.273014 2.185029 1.119268 2.182051 3.429294 15 C 3.515147 4.274748 3.845257 2.542160 2.972454 16 C 2.520601 2.904834 2.464652 1.535937 2.466594 17 C 1.535937 2.464656 2.904864 2.520602 2.857495 18 C 2.542160 3.845258 4.274749 3.515102 3.450493 19 O 3.518368 4.670485 4.670479 3.518333 3.521735 20 H 3.298223 3.310773 2.711122 2.185345 3.444658 21 H 2.185347 2.711159 3.310859 3.298258 3.878851 22 O 3.203797 4.627356 5.306315 4.654232 4.378747 23 O 4.654299 5.306324 4.627358 3.203823 3.638074 6 7 8 9 10 6 C 0.000000 7 H 2.186849 0.000000 8 H 2.731583 2.517241 0.000000 9 H 3.248873 4.173605 2.302069 0.000000 10 H 3.354448 4.814168 4.173631 2.517256 0.000000 11 H 2.175279 4.331869 4.113185 3.295685 2.469762 12 H 1.093663 2.469763 3.295715 4.113126 4.331870 13 H 3.429297 2.543978 1.806963 2.928611 4.192786 14 H 3.854997 4.192814 2.928590 1.806963 2.543968 15 C 3.450578 4.360776 5.225034 4.694752 2.831237 16 C 2.857515 3.501384 3.929533 3.446190 2.191882 17 C 2.466582 2.191882 3.446192 3.929545 3.501383 18 C 2.972401 2.831263 4.694752 5.225002 4.360721 19 O 3.521762 4.055767 5.563195 5.563169 4.055708 20 H 3.878850 4.216558 4.395885 3.725225 2.527663 21 H 3.444652 2.527646 3.725244 4.395962 4.216596 22 O 3.637952 3.066844 5.342876 6.222450 5.538848 23 O 4.378889 5.538926 6.222508 5.342895 3.066839 11 12 13 14 15 11 H 0.000000 12 H 2.630854 0.000000 13 H 4.897651 4.232829 0.000000 14 H 4.232817 4.897651 2.307309 0.000000 15 C 3.473130 4.251385 4.727516 4.132500 0.000000 16 C 3.307557 3.874815 3.292648 2.696044 1.511323 17 C 3.874790 3.307543 2.696031 3.292723 2.413014 18 C 4.251279 3.473076 4.132507 4.727573 2.284954 19 O 4.062161 4.062207 5.071076 5.071098 1.398030 20 H 4.247551 4.926085 3.390287 2.456689 2.153879 21 H 4.926081 4.247532 2.456712 3.390435 3.169440 22 O 5.123838 3.824703 4.839709 5.798187 3.403683 23 O 3.824853 5.124018 5.798118 4.839671 1.219789 16 17 18 19 20 16 C 0.000000 17 C 1.548625 0.000000 18 C 2.413013 1.511324 0.000000 19 O 2.399697 2.399698 1.398031 0.000000 20 H 1.121011 2.218280 3.169479 3.126419 0.000000 21 H 2.218279 1.121011 2.153880 3.126389 2.366034 22 O 3.624051 2.508067 1.219789 2.219952 4.334377 23 O 2.508064 3.624051 3.403685 2.219953 2.886352 21 22 23 21 H 0.000000 22 O 2.886380 0.000000 23 O 4.334321 4.418988 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076455 0.8834323 0.6601982 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.2717454856 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=899243. SCF Done: E(RAM1) = -0.160158714942 A.U. after 11 cycles Convg = 0.6017D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043632 -0.000003220 0.000074283 2 6 0.000018989 0.000003550 -0.000061555 3 6 0.000018980 -0.000003350 -0.000061863 4 6 -0.000043769 0.000003145 0.000073989 5 6 -0.000205403 -0.000004412 0.000075222 6 6 -0.000205280 0.000004015 0.000075366 7 1 -0.000003587 -0.000000612 0.000006439 8 1 0.000000975 -0.000001001 -0.000015428 9 1 0.000000994 0.000001014 -0.000015499 10 1 -0.000003607 0.000000604 0.000006392 11 1 -0.000028314 0.000003470 0.000000461 12 1 -0.000028291 -0.000003510 0.000000497 13 1 0.000010844 -0.000001088 -0.000001075 14 1 0.000010864 0.000001148 -0.000001091 15 6 0.000060936 -0.000010069 0.000002712 16 6 0.000006610 -0.000000089 0.000134691 17 6 0.000006598 0.000000082 0.000134699 18 6 0.000061002 0.000010222 0.000002500 19 8 0.000111556 0.000000053 -0.000175218 20 1 -0.000000830 0.000001947 0.000010158 21 1 -0.000000851 -0.000001948 0.000010165 22 8 0.000127610 -0.000019404 -0.000138304 23 8 0.000127607 0.000019454 -0.000137540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205403 RMS 0.000063715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000109 Magnitude of corrector gradient = 0.0005267243 Magnitude of analytic gradient = 0.0005292558 Magnitude of difference = 0.0000425549 Angle between gradients (degrees)= 4.6110 Pt 25 Step number 2 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 = 0.12907 NET REACTION COORDINATE UP TO THIS POINT = 6.32221 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158280 1.289747 0.103114 2 6 0 -2.449220 0.763224 -0.544365 3 6 0 -2.449246 -0.763201 -0.544272 4 6 0 -1.158313 -1.289688 0.103253 5 6 0 -1.057453 -0.671850 1.469270 6 6 0 -1.057440 0.672054 1.469199 7 1 0 -1.148452 2.407155 0.141721 8 1 0 -3.328000 1.151237 0.030098 9 1 0 -3.328031 -1.151114 0.030254 10 1 0 -1.148513 -2.407091 0.141980 11 1 0 -0.998271 -1.315170 2.351807 12 1 0 -0.998247 1.315468 2.351666 13 1 0 -2.528499 1.153647 -1.590366 14 1 0 -2.528556 -1.153751 -1.590224 15 6 0 1.366363 -1.142696 -0.219482 16 6 0 0.003573 -0.774366 -0.758557 17 6 0 0.003606 0.774302 -0.758622 18 6 0 1.366394 1.142620 -0.219535 19 8 0 2.125256 -0.000042 0.051237 20 1 0 -0.092829 -1.181298 -1.799171 21 1 0 -0.092748 1.181150 -1.799274 22 8 0 1.919571 2.209154 -0.008619 23 8 0 1.919522 -2.209236 -0.008548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537200 0.000000 3 C 2.510040 1.526425 0.000000 4 C 2.579435 2.510039 1.537200 0.000000 5 C 2.392574 2.837460 2.449446 1.502631 0.000000 6 C 1.502631 2.449449 2.837454 2.392575 1.343904 7 H 1.118118 2.205725 3.494826 3.697056 3.354241 8 H 2.175363 1.119293 2.183388 3.266651 3.248114 9 H 3.266639 2.183388 1.119293 2.175363 2.730565 10 H 3.697056 3.494826 2.205725 1.118118 2.186562 11 H 3.444969 3.848738 3.285920 2.254386 1.093725 12 H 2.254386 3.285923 3.848730 3.444970 2.175215 13 H 2.182636 1.119301 2.185155 3.273475 3.854580 14 H 3.273489 2.185156 1.119301 2.182637 3.428830 15 C 3.520606 4.277470 3.848165 2.549461 2.991398 16 C 2.520504 2.902801 2.462188 1.535660 2.469717 17 C 1.535660 2.462191 2.902817 2.520503 2.860193 18 C 2.549456 3.848164 4.277467 3.520576 3.466900 19 O 3.528152 4.675805 4.675801 3.528132 3.548490 20 H 3.295442 3.302769 2.702274 2.183168 3.445685 21 H 2.183170 2.702298 3.302819 3.295462 3.879129 22 O 3.214181 4.632934 5.311157 4.661307 4.398524 23 O 4.661354 5.311170 4.632943 3.214209 3.661951 6 7 8 9 10 6 C 0.000000 7 H 2.186562 0.000000 8 H 2.730580 2.517980 0.000000 9 H 3.248089 4.174238 2.302351 0.000000 10 H 3.354242 4.814246 4.174252 2.517987 0.000000 11 H 2.175214 4.331597 4.111098 3.293069 2.469453 12 H 1.093725 2.469453 3.293084 4.111067 4.331598 13 H 3.428831 2.544786 1.806962 2.928751 4.193357 14 H 3.854583 4.193372 2.928740 1.806962 2.544781 15 C 3.466956 4.365341 5.230818 4.701039 2.837948 16 C 2.860206 3.501390 3.928015 3.444379 2.191818 17 C 2.469709 2.191817 3.444380 3.928021 3.501389 18 C 2.991359 2.837957 4.701034 5.230796 4.365307 19 O 3.548505 4.064474 5.573499 5.573486 4.064441 20 H 3.879128 4.214071 4.387856 3.716751 2.526878 21 H 3.445682 2.526867 3.716766 4.387901 4.214093 22 O 3.661860 3.078079 5.353288 6.231391 5.544867 23 O 4.398622 5.544917 6.231434 5.353311 3.078091 11 12 13 14 15 11 H 0.000000 12 H 2.630638 0.000000 13 H 4.896670 4.231722 0.000000 14 H 4.231717 4.896670 2.307398 0.000000 15 C 3.497537 4.271387 4.724665 4.129097 0.000000 16 C 3.312178 3.878729 3.289457 2.692077 1.511113 17 C 3.878713 3.312169 2.692072 3.289497 2.413019 18 C 4.271319 3.497496 4.129102 4.724695 2.285316 19 O 4.096170 4.096195 5.067869 5.067879 1.398165 20 H 4.250690 4.927786 3.380541 2.444828 2.150848 21 H 4.927783 4.250679 2.444847 3.380624 3.166229 22 O 5.148424 3.857886 4.837494 5.796243 3.403734 23 O 3.857998 5.148546 5.796208 4.837473 1.219830 16 17 18 19 20 16 C 0.000000 17 C 1.548667 0.000000 18 C 2.413019 1.511114 0.000000 19 O 2.399350 2.399350 1.398165 0.000000 20 H 1.121501 2.217298 3.166256 3.120781 0.000000 21 H 2.217298 1.121501 2.150850 3.120761 2.362447 22 O 3.624203 2.508432 1.219830 2.219558 4.330242 23 O 2.508431 3.624203 3.403734 2.219558 2.883149 21 22 23 21 H 0.000000 22 O 2.883170 0.000000 23 O 4.330202 4.418391 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072283 0.8791873 0.6579858 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 472.9827495159 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=899243. SCF Done: E(RAM1) = -0.160165546512 A.U. after 12 cycles Convg = 0.2367D-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=811133. 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=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 44 RMS=6.99D-07 Max=6.22D-06 LinEq1: Iter= 8 NonCon= 3 RMS=8.93D-08 Max=5.36D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.02 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 -0.000004675 -0.000026101 -0.000015676 2 6 0.000002683 0.000014075 0.000055544 3 6 0.000002683 -0.000014155 0.000055463 4 6 -0.000004676 0.000026012 -0.000015929 5 6 0.000125516 -0.000027830 -0.000075142 6 6 0.000125515 0.000027462 -0.000075090 7 1 0.000000852 -0.000003952 -0.000003014 8 1 0.000029426 -0.000007119 -0.000006830 9 1 0.000029575 0.000007175 -0.000006936 10 1 0.000000870 0.000003942 -0.000003063 11 1 0.000015316 0.000020301 -0.000047877 12 1 0.000015320 -0.000020237 -0.000047717 13 1 -0.000003961 -0.000007031 0.000034432 14 1 -0.000003940 0.000007082 0.000034531 15 6 0.000026798 -0.000023227 0.000025402 16 6 0.000032942 0.000003730 -0.000057226 17 6 0.000033041 -0.000003553 -0.000057127 18 6 0.000026851 0.000023634 0.000025328 19 8 -0.000230990 -0.000000011 0.000165586 20 1 0.000005360 -0.000001642 -0.000003219 21 1 0.000005357 0.000001655 -0.000003188 22 8 -0.000114814 -0.000063057 0.000010554 23 8 -0.000115046 0.000062850 0.000011195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230990 RMS 0.000052635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000002815 Current lowest Hessian eigenvalue = 0.0001995185 Pt 26 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156827 1.289708 0.100503 2 6 0 -2.449847 0.763182 -0.541958 3 6 0 -2.449873 -0.763167 -0.541855 4 6 0 -1.156856 -1.289646 0.100650 5 6 0 -1.049769 -0.671857 1.466285 6 6 0 -1.049761 0.672072 1.466210 7 1 0 -1.146944 2.407136 0.138909 8 1 0 -3.326421 1.151166 0.035879 9 1 0 -3.326447 -1.151043 0.036055 10 1 0 -1.146995 -2.407070 0.139183 11 1 0 -0.985795 -1.315217 2.348394 12 1 0 -0.985780 1.315530 2.348246 13 1 0 -2.533141 1.153615 -1.587610 14 1 0 -2.533205 -1.153739 -1.587453 15 6 0 1.364455 -1.142606 -0.219388 16 6 0 0.003527 -0.774353 -0.763446 17 6 0 0.003560 0.774291 -0.763511 18 6 0 1.364486 1.142529 -0.219434 19 8 0 2.121407 -0.000044 0.056648 20 1 0 -0.092131 -1.182196 -1.803506 21 1 0 -0.092042 1.182051 -1.803609 22 8 0 1.915847 2.209305 -0.005209 23 8 0 1.915798 -2.209390 -0.005154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536842 0.000000 3 C 2.509758 1.526350 0.000000 4 C 2.579354 2.509756 1.536843 0.000000 5 C 2.392604 2.837709 2.449746 1.502695 0.000000 6 C 1.502695 2.449751 2.837701 2.392606 1.343928 7 H 1.118131 2.205384 3.494551 3.696993 3.354335 8 H 2.174973 1.119289 2.183297 3.266309 3.248479 9 H 3.266293 2.183297 1.119290 2.174973 2.731015 10 H 3.696993 3.494550 2.205385 1.118131 2.186691 11 H 3.444981 3.849327 3.286612 2.254389 1.093673 12 H 2.254389 3.286618 3.849316 3.444982 2.175237 13 H 2.182313 1.119270 2.185085 3.273211 3.854740 14 H 3.273231 2.185085 1.119270 2.182314 3.429010 15 C 3.517861 4.276094 3.846695 2.545791 2.981875 16 C 2.520551 2.903811 2.463412 1.535798 2.468125 17 C 1.535798 2.463416 2.903833 2.520551 2.858818 18 C 2.545789 3.846695 4.276093 3.517825 3.458652 19 O 3.523095 4.673029 4.673025 3.523069 3.534794 20 H 3.296838 3.306785 2.706713 2.184260 3.445149 21 H 2.184262 2.706743 3.306851 3.296864 3.878972 22 O 3.209075 4.630189 5.308775 4.657829 4.388766 23 O 4.657883 5.308785 4.630194 3.209100 3.650169 6 7 8 9 10 6 C 0.000000 7 H 2.186691 0.000000 8 H 2.731036 2.517578 0.000000 9 H 3.248444 4.173901 2.302209 0.000000 10 H 3.354336 4.814206 4.173921 2.517588 0.000000 11 H 2.175237 4.331708 4.112091 3.294316 2.469563 12 H 1.093673 2.469564 3.294337 4.112048 4.331709 13 H 3.429012 2.544352 1.806936 2.928664 4.193054 14 H 3.854743 4.193074 2.928649 1.806936 2.544344 15 C 3.458719 4.363046 5.227894 4.697860 2.834576 16 C 2.858833 3.501386 3.928753 3.445261 2.191849 17 C 2.468115 2.191849 3.445263 3.928762 3.501385 18 C 2.981831 2.834594 4.697858 5.227868 4.363003 19 O 3.534814 4.059975 5.568172 5.568153 4.059930 20 H 3.878970 4.215319 4.391873 3.720989 2.527270 21 H 3.445145 2.527257 3.721005 4.391932 4.215348 22 O 3.650068 3.072556 5.348152 6.226981 5.541910 23 O 4.388881 5.541972 6.227028 5.348171 3.072558 11 12 13 14 15 11 H 0.000000 12 H 2.630747 0.000000 13 H 4.897095 4.232199 0.000000 14 H 4.232191 4.897095 2.307354 0.000000 15 C 3.485251 4.261313 4.726090 4.130797 0.000000 16 C 3.309810 3.876722 3.291048 2.694054 1.511204 17 C 3.876702 3.309799 2.694045 3.291103 2.413007 18 C 4.261229 3.485206 4.130803 4.726131 2.285135 19 O 4.078785 4.078819 5.069451 5.069466 1.398077 20 H 4.249071 4.926895 3.385433 2.450782 2.152357 21 H 4.926892 4.249057 2.450802 3.385545 3.167834 22 O 5.136266 3.841487 4.838592 5.797208 3.403706 23 O 3.841612 5.136410 5.797157 4.838563 1.219796 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413006 1.511204 0.000000 19 O 2.399484 2.399485 1.398078 0.000000 20 H 1.121254 2.217790 3.167865 3.123685 0.000000 21 H 2.217789 1.121254 2.152359 3.123661 2.364247 22 O 3.624101 2.508212 1.219796 2.219753 4.332220 23 O 2.508210 3.624102 3.403707 2.219753 2.884610 21 22 23 21 H 0.000000 22 O 2.884634 0.000000 23 O 4.332174 4.418695 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074439 0.8813184 0.6590955 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.1291881941 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=899243. SCF Done: E(RAM1) = -0.160170311946 A.U. after 11 cycles Convg = 0.4895D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014455 -0.000006171 0.000019895 2 6 0.000006396 0.000003891 -0.000007634 3 6 0.000006396 -0.000003797 -0.000007833 4 6 -0.000014519 0.000006100 0.000019648 5 6 -0.000038397 -0.000006968 0.000008104 6 6 -0.000038334 0.000006617 0.000008199 7 1 -0.000000976 -0.000000972 0.000001431 8 1 0.000006154 -0.000001721 -0.000006118 9 1 0.000006185 0.000001732 -0.000006173 10 1 -0.000000983 0.000000965 0.000001390 11 1 -0.000005774 0.000005092 -0.000009352 12 1 -0.000005762 -0.000005102 -0.000009289 13 1 0.000002569 -0.000001722 0.000006501 14 1 0.000002583 0.000001765 0.000006501 15 6 0.000023307 -0.000005640 0.000007173 16 6 0.000008919 0.000000950 0.000030421 17 6 0.000008917 -0.000000894 0.000030468 18 6 0.000023345 0.000005772 0.000007016 19 8 -0.000019490 0.000000039 -0.000004082 20 1 0.000000881 0.000000278 0.000002586 21 1 0.000000865 -0.000000272 0.000002598 22 8 0.000021163 -0.000016490 -0.000051043 23 8 0.000021012 0.000016548 -0.000050407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051043 RMS 0.000014988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040060 Magnitude of corrector gradient = 0.0000982501 Magnitude of analytic gradient = 0.0001244995 Magnitude of difference = 0.0000686128 Angle between gradients (degrees)= 33.3079 Pt 26 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156100 1.289687 0.099198 2 6 0 -2.450150 0.763161 -0.540756 3 6 0 -2.450176 -0.763151 -0.540646 4 6 0 -1.156126 -1.289624 0.099350 5 6 0 -1.045937 -0.671858 1.464785 6 6 0 -1.045932 0.672082 1.464707 7 1 0 -1.146188 2.407125 0.137504 8 1 0 -3.325615 1.151130 0.038763 9 1 0 -3.325638 -1.151007 0.038953 10 1 0 -1.146232 -2.407057 0.137790 11 1 0 -0.979570 -1.315239 2.346667 12 1 0 -0.979560 1.315566 2.346513 13 1 0 -2.535452 1.153599 -1.586227 14 1 0 -2.535519 -1.153736 -1.586058 15 6 0 1.363517 -1.142561 -0.219378 16 6 0 0.003508 -0.774348 -0.765886 17 6 0 0.003543 0.774286 -0.765952 18 6 0 1.363548 1.142483 -0.219419 19 8 0 2.119590 -0.000045 0.059016 20 1 0 -0.091786 -1.182642 -1.805671 21 1 0 -0.091691 1.182496 -1.805774 22 8 0 1.913907 2.209373 -0.003300 23 8 0 1.913859 -2.209460 -0.003257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536663 0.000000 3 C 2.509616 1.526312 0.000000 4 C 2.579310 2.509614 1.536664 0.000000 5 C 2.392618 2.837831 2.449893 1.502726 0.000000 6 C 1.502726 2.449898 2.837822 2.392620 1.343940 7 H 1.118138 2.205214 3.494413 3.696958 3.354379 8 H 2.174775 1.119286 2.183250 3.266135 3.248655 9 H 3.266116 2.183251 1.119286 2.174775 2.731230 10 H 3.696958 3.494411 2.205215 1.118138 2.186753 11 H 3.444984 3.849619 3.286953 2.254387 1.093645 12 H 2.254387 3.286960 3.849606 3.444986 2.175249 13 H 2.182152 1.119253 2.185049 3.273079 3.854817 14 H 3.273103 2.185049 1.119253 2.182154 3.429097 15 C 3.516503 4.275409 3.845962 2.543976 2.977152 16 C 2.520575 2.904317 2.464026 1.535869 2.467333 17 C 1.535869 2.464030 2.904343 2.520576 2.858133 18 C 2.543975 3.845963 4.275408 3.516463 3.454561 19 O 3.520677 4.671695 4.671690 3.520647 3.528184 20 H 3.297529 3.308782 2.708923 2.184804 3.444878 21 H 2.184806 2.708956 3.308858 3.297560 3.878888 22 O 3.206442 4.628755 5.307528 4.656030 4.383771 23 O 4.656090 5.307538 4.628758 3.206468 3.644141 6 7 8 9 10 6 C 0.000000 7 H 2.186753 0.000000 8 H 2.731256 2.517375 0.000000 9 H 3.248614 4.173730 2.302138 0.000000 10 H 3.354380 4.814182 4.173753 2.517388 0.000000 11 H 2.175248 4.331761 4.112581 3.294928 2.469612 12 H 1.093645 2.469613 3.294954 4.112530 4.331762 13 H 3.429099 2.544136 1.806919 2.928619 4.192903 14 H 3.854821 4.192927 2.928601 1.806919 2.544127 15 C 3.454637 4.361910 5.226435 4.696274 2.832907 16 C 2.858151 3.501383 3.929121 3.445701 2.191865 17 C 2.467322 2.191865 3.445703 3.929131 3.501382 18 C 2.977104 2.832929 4.696273 5.226406 4.361861 19 O 3.528208 4.057824 5.565598 5.565576 4.057772 20 H 3.878887 4.215936 4.393868 3.723095 2.527466 21 H 3.444872 2.527451 3.723113 4.393936 4.215969 22 O 3.644030 3.069709 5.345488 6.224691 5.540378 23 O 4.383899 5.540447 6.224743 5.345506 3.069707 11 12 13 14 15 11 H 0.000000 12 H 2.630805 0.000000 13 H 4.897303 4.232431 0.000000 14 H 4.232421 4.897303 2.307335 0.000000 15 C 3.479147 4.256313 4.726794 4.131637 0.000000 16 C 3.308624 3.875718 3.291846 2.695047 1.511250 17 C 3.875696 3.308612 2.695036 3.291911 2.413002 18 C 4.256219 3.479098 4.131644 4.726843 2.285044 19 O 4.070366 4.070407 5.070220 5.070239 1.398032 20 H 4.248253 4.926441 3.387872 2.453751 2.153100 21 H 4.926437 4.248236 2.453773 3.388001 3.168624 22 O 5.130053 3.833102 4.839122 5.797673 3.403687 23 O 3.833238 5.130215 5.797614 4.839089 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548634 0.000000 18 C 2.413001 1.511251 0.000000 19 O 2.399544 2.399545 1.398033 0.000000 20 H 1.121132 2.218033 3.168659 3.125025 0.000000 21 H 2.218033 1.121132 2.153101 3.124998 2.365139 22 O 3.624051 2.508107 1.219777 2.219846 4.333256 23 O 2.508105 3.624052 3.403688 2.219847 2.885423 21 22 23 21 H 0.000000 22 O 2.885448 0.000000 23 O 4.333206 4.418833 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3075581 0.8823879 0.6596520 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 473.2027058209 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=899243. SCF Done: E(RAM1) = -0.160166525907 A.U. after 11 cycles Convg = 0.2757D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017836 0.000004920 0.000036276 2 6 0.000008267 -0.000001818 -0.000039004 3 6 0.000008271 0.000001997 -0.000039264 4 6 -0.000017929 -0.000004986 0.000036026 5 6 -0.000119513 0.000004230 0.000050182 6 6 -0.000119417 -0.000004562 0.000050332 7 1 -0.000001809 0.000000665 0.000003583 8 1 -0.000006545 0.000001262 -0.000005063 9 1 -0.000006579 -0.000001277 -0.000005092 10 1 -0.000001829 -0.000000671 0.000003544 11 1 -0.000016255 -0.000003041 0.000011102 12 1 -0.000016241 0.000002969 0.000011087 13 1 0.000005754 0.000001234 -0.000008627 14 1 0.000005764 -0.000001196 -0.000008682 15 6 0.000018593 0.000003925 -0.000001445 16 6 -0.000004108 -0.000000576 0.000073392 17 6 -0.000004169 0.000000577 0.000073426 18 6 0.000018607 -0.000003924 -0.000001642 19 8 0.000085829 0.000000074 -0.000078150 20 1 -0.000001442 0.000001245 0.000005376 21 1 -0.000001467 -0.000001240 0.000005379 22 8 0.000092109 0.000009478 -0.000086697 23 8 0.000091944 -0.000009288 -0.000086037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119513 RMS 0.000037771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030100 Magnitude of corrector gradient = 0.0003141310 Magnitude of analytic gradient = 0.0003137531 Magnitude of difference = 0.0000420605 Angle between gradients (degrees)= 7.6817 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000017566 Current lowest Hessian eigenvalue = 0.0000054396 Pt 26 Step number 3 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: 1 CHANGE IN THE REACTION COORDINATE = 0.06461 NET REACTION COORDINATE UP TO THIS POINT = 6.38683 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000897 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398030 1.361235 0.298736 2 6 0 -2.483096 0.761350 -0.527246 3 6 0 -2.483080 -0.761487 -0.527062 4 6 0 -1.397948 -1.361153 0.298977 5 6 0 -0.929127 -0.703224 1.421674 6 6 0 -0.929176 0.703520 1.421550 7 1 0 -1.238624 2.445565 0.181567 8 1 0 -3.460660 1.128240 -0.104075 9 1 0 -3.460603 -1.128299 -0.103723 10 1 0 -1.238395 -2.445473 0.181917 11 1 0 -0.419484 -1.251429 2.228891 12 1 0 -0.419579 1.251913 2.228670 13 1 0 -2.430226 1.144803 -1.580606 14 1 0 -2.430303 -1.145198 -1.580332 15 6 0 1.386092 -1.139641 -0.254384 16 6 0 0.207384 -0.697822 -1.049872 17 6 0 0.207433 0.697865 -1.049857 18 6 0 1.386191 1.139573 -0.254368 19 8 0 2.073648 -0.000065 0.208560 20 1 0 -0.239189 -1.355110 -1.800382 21 1 0 -0.239076 1.355210 -1.800352 22 8 0 1.867262 2.219760 0.046644 23 8 0 1.867081 -2.219870 0.046609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489791 0.000000 3 C 2.522940 1.522837 0.000000 4 C 2.722388 2.522937 1.489783 0.000000 5 C 2.396425 2.891036 2.493138 1.383153 0.000000 6 C 1.383158 2.493154 2.891013 2.396412 1.406744 7 H 1.102230 2.210816 3.512266 3.811860 3.398313 8 H 2.114470 1.126637 2.169250 3.257961 3.477187 9 H 3.257907 2.169255 1.126640 2.114458 2.985950 10 H 3.811844 3.512251 2.210815 1.102229 2.160573 11 H 3.392501 3.988241 3.477608 2.166564 1.100847 12 H 2.166555 3.477618 3.988217 3.392497 2.175648 13 H 2.155040 1.122229 2.178690 3.298219 3.831735 14 H 3.298286 2.178693 1.122229 2.155040 3.385397 15 C 3.783075 4.319588 3.897159 2.847131 2.891344 16 C 2.938675 3.104997 2.741529 2.199202 2.720336 17 C 2.199153 2.741551 3.105139 2.938734 3.059949 18 C 2.847269 3.897293 4.319682 3.783022 3.400841 19 O 3.730123 4.678149 4.678106 3.729975 3.314021 20 H 3.623222 3.336974 2.647410 2.397930 3.358960 21 H 2.397786 2.647469 3.337249 3.623368 3.885200 22 O 3.385668 4.624059 5.304946 4.852649 4.272510 23 O 4.852714 5.304811 4.623839 3.385483 3.465516 6 7 8 9 10 6 C 0.000000 7 H 2.160564 0.000000 8 H 2.986023 2.598919 0.000000 9 H 3.477088 4.217948 2.256539 0.000000 10 H 3.398303 4.891038 4.218018 2.598990 0.000000 11 H 2.175640 4.304682 4.511575 3.834665 2.507282 12 H 1.100848 2.507243 3.834731 4.511462 4.304685 13 H 3.385384 2.493422 1.800614 2.899975 4.173372 14 H 3.831767 4.173484 2.899912 1.800606 2.493367 15 C 3.400950 4.464627 5.353212 4.849049 2.963694 16 C 3.059976 3.672637 4.205184 3.812432 2.581058 17 C 2.720251 2.581074 3.812431 4.205298 3.672636 18 C 2.891326 2.964002 4.849193 5.353256 4.464454 19 O 3.314110 4.117400 5.656799 5.656710 4.117081 20 H 3.885213 4.401377 4.407080 3.647959 2.473219 21 H 3.358808 2.473050 3.647940 4.407335 4.401502 22 O 3.465460 3.117005 5.440669 6.294303 5.606050 23 O 4.272672 5.606238 6.294233 5.440436 3.116598 11 12 13 14 15 11 H 0.000000 12 H 2.503342 0.000000 13 H 4.929227 4.308684 0.000000 14 H 4.308696 4.929264 2.290001 0.000000 15 C 3.072337 3.891727 4.641318 4.040178 0.000000 16 C 3.383745 3.865667 3.260971 2.727439 1.489079 17 C 3.865613 3.383615 2.727398 3.261278 2.323454 18 C 3.891520 3.072280 4.040294 4.641550 2.279214 19 O 3.444322 3.444485 4.979631 4.979662 1.409143 20 H 4.034637 4.802329 3.331443 2.212117 2.253458 21 H 4.802282 4.034386 2.212170 3.331955 3.354917 22 O 4.694738 3.305693 4.719309 5.695529 3.407010 23 O 3.305845 4.695049 5.695235 4.719042 1.220181 16 17 18 19 20 16 C 0.000000 17 C 1.395687 0.000000 18 C 2.323453 1.489087 0.000000 19 O 2.356577 2.356582 1.409140 0.000000 20 H 1.093033 2.231023 3.354916 3.349808 0.000000 21 H 2.231029 1.093031 2.253455 3.349805 2.710320 22 O 3.531264 2.504698 1.220181 2.235271 4.541843 23 O 2.504694 3.531267 3.407008 2.235271 2.931818 21 22 23 21 H 0.000000 22 O 2.931808 0.000000 23 O 4.541846 4.439630 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556536 0.8559703 0.6498635 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.4199386079 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=899243. SCF Done: E(RAM1) = -0.522423175490E-01 A.U. after 16 cycles Convg = 0.6442D-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=811133. 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=6.92D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.52D-06 Max=1.67D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.80D-07 Max=2.14D-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 -0.006269493 0.002247514 0.005898346 2 6 0.000178576 0.000006183 0.000149233 3 6 0.000172346 -0.000006029 0.000147058 4 6 -0.006262642 -0.002250124 0.005891151 5 6 -0.000285288 -0.001951100 -0.000944346 6 6 -0.000287946 0.001954699 -0.000946117 7 1 -0.000233860 0.000036693 0.000138863 8 1 -0.000111216 -0.000073596 -0.000227495 9 1 -0.000111157 0.000074452 -0.000227440 10 1 -0.000235894 -0.000037550 0.000141675 11 1 0.000407904 0.000145060 -0.000278331 12 1 0.000407618 -0.000146584 -0.000277496 13 1 0.000210261 0.000026417 0.000050063 14 1 0.000210863 -0.000025718 0.000049667 15 6 0.000868557 -0.000027245 0.000135724 16 6 0.005572206 0.001767033 -0.006380049 17 6 0.005573674 -0.001767445 -0.006381530 18 6 0.000863857 0.000026520 0.000138461 19 8 0.000596640 0.000000076 0.001057506 20 1 -0.000392668 0.000031080 0.000821200 21 1 -0.000391303 -0.000030901 0.000816619 22 8 -0.000240028 0.000124348 0.000113316 23 8 -0.000241006 -0.000123784 0.000113921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381530 RMS 0.002164823 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 0.25882 # 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 -1.411111 1.365642 0.311637 2 6 0 -2.482857 0.761317 -0.526945 3 6 0 -2.482847 -0.761452 -0.526764 4 6 0 -1.411022 -1.365560 0.311871 5 6 0 -0.929916 -0.707490 1.419216 6 6 0 -0.929968 0.707787 1.419095 7 1 0 -1.244900 2.447692 0.185250 8 1 0 -3.464049 1.126703 -0.109798 9 1 0 -3.463997 -1.126755 -0.109443 10 1 0 -1.244702 -2.447610 0.185633 11 1 0 -0.408431 -1.248864 2.223484 12 1 0 -0.408532 1.249337 2.223277 13 1 0 -2.424971 1.145280 -1.579703 14 1 0 -2.425050 -1.145666 -1.579435 15 6 0 1.387900 -1.139566 -0.254366 16 6 0 0.219558 -0.692762 -1.062723 17 6 0 0.219610 0.692803 -1.062715 18 6 0 1.387993 1.139499 -0.254346 19 8 0 2.074585 -0.000064 0.210328 20 1 0 -0.252366 -1.360528 -1.787220 21 1 0 -0.252224 1.360612 -1.787232 22 8 0 1.866944 2.220066 0.046913 23 8 0 1.866763 -2.220177 0.046879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488983 0.000000 3 C 2.525087 1.522769 0.000000 4 C 2.731202 2.525084 1.488981 0.000000 5 C 2.399199 2.890772 2.490251 1.375040 0.000000 6 C 1.375040 2.490262 2.890756 2.399193 1.415277 7 H 1.102013 2.209892 3.512561 3.818969 3.402508 8 H 2.109326 1.127057 2.168352 3.256394 3.481950 9 H 3.256331 2.168354 1.127057 2.109322 2.989005 10 H 3.818961 3.512550 2.209897 1.102012 2.156116 11 H 3.390600 3.988600 3.479172 2.161729 1.100854 12 H 2.161726 3.479183 3.988582 3.390597 2.178882 13 H 2.157229 1.122086 2.178912 3.303099 3.829029 14 H 3.303164 2.178912 1.122086 2.157231 3.379251 15 C 3.798801 4.320928 3.898699 2.864553 2.891339 16 C 2.963945 3.115196 2.755896 2.236281 2.735238 17 C 2.236249 2.755916 3.115345 2.964002 3.072819 18 C 2.864692 3.898822 4.321022 3.798737 3.403657 19 O 3.745063 4.679054 4.679017 3.744909 3.314949 20 H 3.630412 3.326501 2.631100 2.397643 3.341672 21 H 2.397560 2.631198 3.326803 3.630573 3.875258 22 O 3.397906 4.623639 5.304643 4.865386 4.275070 23 O 4.865455 5.304505 4.623424 3.397714 3.463083 6 7 8 9 10 6 C 0.000000 7 H 2.156113 0.000000 8 H 2.989076 2.599363 0.000000 9 H 3.481850 4.217571 2.253458 0.000000 10 H 3.402502 4.895302 4.217641 2.599423 0.000000 11 H 2.178882 4.303325 4.519328 3.846290 2.507823 12 H 1.100854 2.507812 3.846357 4.519210 4.303323 13 H 3.379234 2.490763 1.800180 2.898859 4.173525 14 H 3.829066 4.173618 2.898795 1.800179 2.490733 15 C 3.403777 4.471389 5.357079 4.854078 2.972402 16 C 3.072843 3.683004 4.217520 3.829578 2.604216 17 C 2.735167 2.604198 3.829578 4.217639 3.683039 18 C 2.891318 2.972665 4.854211 5.357117 4.471243 19 O 3.315043 4.124454 5.661144 5.661058 4.124167 20 H 3.875246 4.402079 4.394880 3.631000 2.461429 21 H 3.341564 2.461266 3.631022 4.395163 4.402246 22 O 3.463032 3.123223 5.444216 6.296395 5.611487 23 O 4.275237 5.611648 6.296325 5.443988 3.122850 11 12 13 14 15 11 H 0.000000 12 H 2.498201 0.000000 13 H 4.925707 4.305753 0.000000 14 H 4.305763 4.925749 2.290946 0.000000 15 C 3.062432 3.882363 4.638429 4.036637 0.000000 16 C 3.391574 3.868338 3.261778 2.732410 1.489329 17 C 3.868283 3.391466 2.732365 3.262085 2.318600 18 C 3.882146 3.062382 4.036743 4.638657 2.279065 19 O 3.431860 3.432031 4.976145 4.976180 1.409234 20 H 4.015292 4.787470 3.323003 2.193148 2.255868 21 H 4.787443 4.015096 2.193232 3.323520 3.360145 22 O 4.684898 3.294946 4.713977 5.691606 3.406961 23 O 3.295082 4.685211 5.691313 4.713717 1.219745 16 17 18 19 20 16 C 0.000000 17 C 1.385564 0.000000 18 C 2.318597 1.489334 0.000000 19 O 2.354063 2.354068 1.409232 0.000000 20 H 1.092484 2.227967 3.360151 3.354961 0.000000 21 H 2.227967 1.092484 2.255868 3.354955 2.721140 22 O 3.525584 2.505498 1.219745 2.235800 4.547106 23 O 2.505494 3.525587 3.406961 2.235801 2.931489 21 22 23 21 H 0.000000 22 O 2.931488 0.000000 23 O 4.547100 4.440244 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530394 0.8534925 0.6485755 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 468.1613018783 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=899243. SCF Done: E(RAM1) = -0.540852652076E-01 A.U. after 13 cycles Convg = 0.7216D-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=811133. 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=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.93D-06 Max=9.37D-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 -0.010120463 0.003588534 0.009267272 2 6 0.000042051 0.000009692 0.000353111 3 6 0.000041544 -0.000009254 0.000352431 4 6 -0.010118636 -0.003587309 0.009266136 5 6 -0.000373424 -0.002570628 -0.001324508 6 6 -0.000374479 0.002570652 -0.001323203 7 1 -0.000491756 0.000150705 0.000303854 8 1 -0.000230784 -0.000117772 -0.000418753 9 1 -0.000230828 0.000117734 -0.000418659 10 1 -0.000492082 -0.000151083 0.000304089 11 1 0.000671232 0.000196861 -0.000392031 12 1 0.000671030 -0.000196911 -0.000391746 13 1 0.000374151 0.000030697 0.000081108 14 1 0.000373846 -0.000030559 0.000080969 15 6 0.001592396 0.000073830 -0.000108722 16 6 0.009025460 0.002640287 -0.010074765 17 6 0.009027537 -0.002642208 -0.010076168 18 6 0.001591410 -0.000073755 -0.000108816 19 8 0.000987092 0.000000185 0.001961311 20 1 -0.000615225 -0.000103748 0.001019148 21 1 -0.000615454 0.000104160 0.001018219 22 8 -0.000367492 0.000315675 0.000314822 23 8 -0.000367126 -0.000315787 0.000314902 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120463 RMS 0.003438312 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.51755 # 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 -1.424568 1.370272 0.324173 2 6 0 -2.483001 0.761310 -0.526418 3 6 0 -2.482992 -0.761445 -0.526238 4 6 0 -1.424476 -1.370189 0.324405 5 6 0 -0.930467 -0.711019 1.417304 6 6 0 -0.930520 0.711316 1.417184 7 1 0 -1.253744 2.450603 0.190872 8 1 0 -3.468391 1.124999 -0.116800 9 1 0 -3.468339 -1.125052 -0.116444 10 1 0 -1.253550 -2.450522 0.191258 11 1 0 -0.397455 -1.246330 2.218083 12 1 0 -0.397559 1.246802 2.217880 13 1 0 -2.418784 1.145617 -1.578600 14 1 0 -2.418868 -1.146001 -1.578335 15 6 0 1.390211 -1.139419 -0.254760 16 6 0 0.231812 -0.688762 -1.075927 17 6 0 0.231867 0.688801 -1.075922 18 6 0 1.390302 1.139351 -0.254741 19 8 0 2.075572 -0.000064 0.212439 20 1 0 -0.263463 -1.365434 -1.775411 21 1 0 -0.263321 1.365519 -1.775426 22 8 0 1.866588 2.220437 0.047310 23 8 0 1.866407 -2.220548 0.047275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488160 0.000000 3 C 2.527386 1.522755 0.000000 4 C 2.740461 2.527383 1.488159 0.000000 5 C 2.402257 2.890704 2.488017 1.368568 0.000000 6 C 1.368568 2.488028 2.890689 2.402253 1.422334 7 H 1.101846 2.208911 3.513196 3.826935 3.406537 8 H 2.105191 1.127408 2.167331 3.255490 3.487907 9 H 3.255424 2.167333 1.127409 2.105188 2.994095 10 H 3.826928 3.513186 2.208916 1.101846 2.152544 11 H 3.389463 3.989036 3.480786 2.157806 1.100867 12 H 2.157804 3.480796 3.989019 3.389461 2.181278 13 H 2.158583 1.122008 2.179099 3.307470 3.825915 14 H 3.307536 2.179100 1.122008 2.158586 3.373188 15 C 3.815322 4.323001 3.901059 2.882906 2.892208 16 C 2.990568 3.126481 2.770849 2.273448 2.750925 17 C 2.273421 2.770870 3.126632 2.990624 3.086534 18 C 2.883046 3.901180 4.323094 3.815256 3.406695 19 O 3.760490 4.680405 4.680369 3.760335 3.315633 20 H 3.638750 3.318037 2.617545 2.399417 3.326647 21 H 2.399340 2.617646 3.318341 3.638910 3.866602 22 O 3.410446 4.623542 5.304661 4.878574 4.277129 23 O 4.878645 5.304522 4.623329 3.410253 3.460948 6 7 8 9 10 6 C 0.000000 7 H 2.152541 0.000000 8 H 2.994166 2.599336 0.000000 9 H 3.487805 4.217129 2.250050 0.000000 10 H 3.406532 4.901125 4.217199 2.599393 0.000000 11 H 2.181278 4.302340 4.528303 3.859411 2.508186 12 H 1.100867 2.508177 3.859479 4.528184 4.302339 13 H 3.373169 2.488240 1.799711 2.897482 4.174013 14 H 3.825955 4.174106 2.897416 1.799709 2.488212 15 C 3.406817 4.480774 5.362148 4.860540 2.984526 16 C 3.086558 3.696927 4.230976 3.847347 2.629802 17 C 2.750859 2.629782 3.847349 4.231098 3.696966 18 C 2.892190 2.984783 4.860672 5.362187 4.480631 19 O 3.315729 4.134076 5.666542 5.666455 4.133793 20 H 3.866590 4.405571 4.384610 3.616792 2.454684 21 H 3.326543 2.454521 3.616817 4.384895 4.405742 22 O 3.460898 3.132102 5.448754 6.299251 5.619060 23 O 4.277298 5.619218 6.299181 5.448526 3.131733 11 12 13 14 15 11 H 0.000000 12 H 2.493132 0.000000 13 H 4.921583 4.302191 0.000000 14 H 4.302204 4.921630 2.291617 0.000000 15 C 3.053216 3.873515 4.634909 4.032490 0.000000 16 C 3.399612 3.871909 3.262405 2.736345 1.489730 17 C 3.871853 3.399511 2.736296 3.262715 2.314834 18 C 3.873294 3.053170 4.032590 4.635139 2.278770 19 O 3.419305 3.419480 4.971886 4.971924 1.409299 20 H 3.997516 4.773691 3.315044 2.175491 2.257897 21 H 4.773662 3.997324 2.175573 3.315563 3.364714 22 O 4.675106 3.284159 4.707785 5.686893 3.406877 23 O 3.284292 4.675423 5.686598 4.707530 1.219356 16 17 18 19 20 16 C 0.000000 17 C 1.377563 0.000000 18 C 2.314832 1.489734 0.000000 19 O 2.352370 2.352373 1.409298 0.000000 20 H 1.091998 2.225875 3.364718 3.359594 0.000000 21 H 2.225876 1.091999 2.257898 3.359590 2.730952 22 O 3.521021 2.505967 1.219356 2.236419 4.551692 23 O 2.505963 3.521024 3.406877 2.236420 2.930828 21 22 23 21 H 0.000000 22 O 2.930829 0.000000 23 O 4.551687 4.440985 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500875 0.8507351 0.6471536 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 467.8573262389 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=899243. SCF Done: E(RAM1) = -0.565001064058E-01 A.U. after 13 cycles Convg = 0.6389D-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=811133. 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 -0.011926846 0.004201788 0.010488451 2 6 -0.000348109 0.000027764 0.000608751 3 6 -0.000348490 -0.000027291 0.000608253 4 6 -0.011925099 -0.004200810 0.010487712 5 6 -0.000261567 -0.002438227 -0.001192086 6 6 -0.000262653 0.002438223 -0.001191311 7 1 -0.000771424 0.000249533 0.000504109 8 1 -0.000338236 -0.000140817 -0.000579414 9 1 -0.000338282 0.000140734 -0.000579292 10 1 -0.000771569 -0.000249570 0.000504221 11 1 0.000767071 0.000207045 -0.000432737 12 1 0.000766886 -0.000207076 -0.000432469 13 1 0.000498126 0.000018847 0.000107779 14 1 0.000497866 -0.000018730 0.000107644 15 6 0.002296500 0.000169244 -0.000574942 16 6 0.010514168 0.002390726 -0.011786896 17 6 0.010515658 -0.002392079 -0.011788199 18 6 0.002296241 -0.000169322 -0.000575578 19 8 0.001179891 0.000000039 0.002693287 20 1 -0.000570167 -0.000146766 0.000967242 21 1 -0.000570215 0.000146750 0.000967183 22 8 -0.000450096 0.000463959 0.000544156 23 8 -0.000449655 -0.000463963 0.000544137 ------------------------------------------------------------------- Cartesian Forces: Max 0.011926846 RMS 0.003983465 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.77628 # 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 -1.438284 1.374961 0.336323 2 6 0 -2.483648 0.761326 -0.525631 3 6 0 -2.483639 -0.761460 -0.525451 4 6 0 -1.438191 -1.374877 0.336555 5 6 0 -0.930778 -0.713836 1.415874 6 6 0 -0.930832 0.714133 1.415755 7 1 0 -1.265619 2.454338 0.198793 8 1 0 -3.473752 1.123264 -0.125174 9 1 0 -3.473701 -1.123318 -0.124816 10 1 0 -1.265425 -2.454258 0.199180 11 1 0 -0.386805 -1.243941 2.212770 12 1 0 -0.386912 1.244413 2.212571 13 1 0 -2.411617 1.145730 -1.577267 14 1 0 -2.411704 -1.146112 -1.577003 15 6 0 1.393116 -1.139198 -0.255711 16 6 0 0.244078 -0.685753 -1.089342 17 6 0 0.244134 0.685791 -1.089338 18 6 0 1.393207 1.139131 -0.255692 19 8 0 2.076585 -0.000064 0.214940 20 1 0 -0.271868 -1.369761 -1.765668 21 1 0 -0.271727 1.369846 -1.765682 22 8 0 1.866201 2.220875 0.047869 23 8 0 1.866021 -2.220986 0.047835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487380 0.000000 3 C 2.529767 1.522786 0.000000 4 C 2.749839 2.529765 1.487379 0.000000 5 C 2.405424 2.890839 2.486441 1.363589 0.000000 6 C 1.363589 2.486452 2.890824 2.405421 1.427968 7 H 1.101718 2.207867 3.514180 3.835577 3.410386 8 H 2.102251 1.127684 2.166271 3.255367 3.495208 9 H 3.255299 2.166273 1.127684 2.102247 3.001309 10 H 3.835571 3.514171 2.207872 1.101718 2.149745 11 H 3.388999 3.989572 3.482436 2.154702 1.100892 12 H 2.154700 3.482445 3.989556 3.388998 2.182946 13 H 2.159109 1.122004 2.179192 3.311153 3.822272 14 H 3.311220 2.179192 1.122004 2.159112 3.367093 15 C 3.832536 4.325985 3.904443 2.902175 2.894065 16 C 3.018180 3.138837 2.786422 2.310434 2.767162 17 C 2.310411 2.786444 3.138989 3.018235 3.100880 18 C 2.902317 3.904563 4.326079 3.832468 3.410062 19 O 3.776207 4.682295 4.682259 3.776050 3.316013 20 H 3.648615 3.312279 2.607700 2.404096 3.314605 21 H 2.404020 2.607800 3.312582 3.648774 3.859842 22 O 3.423215 4.623892 5.305104 4.892012 4.278675 23 O 4.892085 5.304966 4.623680 3.423021 3.459063 6 7 8 9 10 6 C 0.000000 7 H 2.149742 0.000000 8 H 3.001381 2.598570 0.000000 9 H 3.495106 4.216631 2.246582 0.000000 10 H 3.410382 4.908596 4.216702 2.598625 0.000000 11 H 2.182946 4.301824 4.538599 3.873988 2.508263 12 H 1.100892 2.508255 3.874056 4.538479 4.301824 13 H 3.367073 2.485993 1.799225 2.895896 4.174857 14 H 3.822315 4.174950 2.895828 1.799223 2.485966 15 C 3.410186 4.493212 5.368629 4.868602 3.000691 16 C 3.100904 3.714654 4.245518 3.865702 2.658289 17 C 2.767099 2.658270 3.865705 4.245642 3.714694 18 C 2.894049 3.000947 4.868735 5.368668 4.493070 19 O 3.316111 4.146647 5.673075 5.672989 4.146365 20 H 3.859831 4.412526 4.377037 3.606225 2.454367 21 H 3.314502 2.454202 3.606250 4.377322 4.412697 22 O 3.459014 3.144134 5.454337 6.303015 5.629107 23 O 4.278845 5.629264 6.302945 5.454109 3.143768 11 12 13 14 15 11 H 0.000000 12 H 2.488354 0.000000 13 H 4.916785 4.297911 0.000000 14 H 4.297926 4.916835 2.291842 0.000000 15 C 3.045076 3.865555 4.630702 4.027718 0.000000 16 C 3.407863 3.876379 3.262685 2.739146 1.490249 17 C 3.876321 3.407767 2.739093 3.262999 2.312072 18 C 3.865331 3.045034 4.027814 4.630934 2.278330 19 O 3.406882 3.407062 4.966770 4.966812 1.409351 20 H 3.982086 4.761672 3.307826 2.159748 2.259491 21 H 4.761640 3.981896 2.159828 3.308345 3.368534 22 O 4.665596 3.273520 4.700716 5.681310 3.406767 23 O 3.273650 4.665917 5.681013 4.700466 1.219034 16 17 18 19 20 16 C 0.000000 17 C 1.371544 0.000000 18 C 2.312071 1.490252 0.000000 19 O 2.351468 2.351471 1.409350 0.000000 20 H 1.091551 2.224629 3.368537 3.363645 0.000000 21 H 2.224630 1.091552 2.259492 3.363642 2.739607 22 O 3.517530 2.506157 1.219034 2.237129 4.555538 23 O 2.506154 3.517532 3.406768 2.237131 2.929837 21 22 23 21 H 0.000000 22 O 2.929839 0.000000 23 O 4.555533 4.441861 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468540 0.8476891 0.6455973 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 467.5077681328 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=899243. SCF Done: E(RAM1) = -0.591044367675E-01 A.U. after 13 cycles Convg = 0.5641D-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=811133. 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=3.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.82D-08 Max=3.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.84D-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 -0.012292658 0.004193875 0.010424407 2 6 -0.000841925 0.000044215 0.000845088 3 6 -0.000842242 -0.000043765 0.000844732 4 6 -0.012291076 -0.004192940 0.010423966 5 6 -0.000098933 -0.001967547 -0.000908352 6 6 -0.000099961 0.001967519 -0.000907711 7 1 -0.001013357 0.000319459 0.000687006 8 1 -0.000411844 -0.000138987 -0.000689514 9 1 -0.000411901 0.000138869 -0.000689373 10 1 -0.001013381 -0.000319446 0.000687051 11 1 0.000751350 0.000191015 -0.000423582 12 1 0.000751175 -0.000191034 -0.000423349 13 1 0.000574912 -0.000002390 0.000130680 14 1 0.000574666 0.000002491 0.000130544 15 6 0.002871239 0.000235701 -0.001130430 16 6 0.010736098 0.001796447 -0.012062819 17 6 0.010737215 -0.001797594 -0.012063697 18 6 0.002871391 -0.000235896 -0.001131262 19 8 0.001201401 -0.000000043 0.003197277 20 1 -0.000394016 -0.000146387 0.000766597 21 1 -0.000394125 0.000146395 0.000766677 22 8 -0.000482234 0.000549797 0.000763052 23 8 -0.000481795 -0.000549753 0.000763011 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292658 RMS 0.004058207 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.03500 # 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 -1.452116 1.379504 0.348093 2 6 0 -2.484868 0.761353 -0.524580 3 6 0 -2.484859 -0.761487 -0.524401 4 6 0 -1.452021 -1.379419 0.348324 5 6 0 -0.930886 -0.716032 1.414815 6 6 0 -0.930942 0.716329 1.414696 7 1 0 -1.280582 2.458781 0.209066 8 1 0 -3.480023 1.121680 -0.134790 9 1 0 -3.479972 -1.121736 -0.134430 10 1 0 -1.280389 -2.458700 0.209453 11 1 0 -0.376736 -1.241775 2.207633 12 1 0 -0.376845 1.242246 2.207436 13 1 0 -2.403566 1.145567 -1.575678 14 1 0 -2.403657 -1.145949 -1.575415 15 6 0 1.396641 -1.138922 -0.257296 16 6 0 0.256305 -0.683538 -1.102787 17 6 0 0.256362 0.683574 -1.102784 18 6 0 1.396732 1.138855 -0.257278 19 8 0 2.077585 -0.000064 0.217814 20 1 0 -0.277360 -1.373482 -1.758381 21 1 0 -0.277220 1.373568 -1.758394 22 8 0 1.865800 2.221365 0.048608 23 8 0 1.865620 -2.221475 0.048574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486689 0.000000 3 C 2.532123 1.522840 0.000000 4 C 2.758922 2.532121 1.486689 0.000000 5 C 2.408495 2.891155 2.485449 1.359803 0.000000 6 C 1.359803 2.485459 2.891141 2.408492 1.432361 7 H 1.101631 2.206763 3.515449 3.844549 3.414023 8 H 2.100489 1.127876 2.165287 3.256023 3.503792 9 H 3.255952 2.165288 1.127877 2.100485 3.010414 10 H 3.844544 3.515440 2.206768 1.101631 2.147542 11 H 3.389016 3.990204 3.484088 2.152257 1.100931 12 H 2.152256 3.484097 3.990189 3.389016 2.184048 13 H 2.158906 1.122068 2.179139 3.314027 3.818034 14 H 3.314094 2.179139 1.122067 2.158910 3.360856 15 C 3.850244 4.329965 3.908944 2.922240 2.896924 16 C 3.046292 3.152152 2.802604 2.346988 2.783666 17 C 2.346968 2.802626 3.152305 3.046347 3.115567 18 C 2.922383 3.909064 4.330059 3.850176 3.413841 19 O 3.791962 4.684750 4.684714 3.791803 3.316070 20 H 3.660084 3.309513 2.601980 2.412068 3.305829 21 H 2.411992 2.602079 3.309814 3.660240 3.855251 22 O 3.436130 4.624770 5.306033 4.905447 4.279752 23 O 4.905521 5.305895 4.624558 3.435936 3.457372 6 7 8 9 10 6 C 0.000000 7 H 2.147540 0.000000 8 H 3.010486 2.596846 0.000000 9 H 3.503688 4.216089 2.243416 0.000000 10 H 3.414020 4.917480 4.216161 2.596901 0.000000 11 H 2.184048 4.301781 4.550082 3.889697 2.508030 12 H 1.100931 2.508023 3.889764 4.549961 4.301782 13 H 3.360833 2.484136 1.798746 2.894220 4.175998 14 H 3.818080 4.176092 2.894150 1.798744 2.484110 15 C 3.413965 4.508712 5.376540 4.878191 3.020952 16 C 3.115590 3.735926 4.260983 3.884521 2.689722 17 C 2.783607 2.689704 3.884523 4.261109 3.735968 18 C 2.896911 3.021208 4.878323 5.376580 4.508571 19 O 3.316170 4.162125 5.680638 5.680552 4.161844 20 H 3.855243 4.423069 4.372520 3.599627 2.460922 21 H 3.305725 2.460757 3.599650 4.372805 4.423239 22 O 3.457325 3.159404 5.460839 6.307702 5.641576 23 O 4.279923 5.641732 6.307631 5.460611 3.159039 11 12 13 14 15 11 H 0.000000 12 H 2.484021 0.000000 13 H 4.911301 4.292889 0.000000 14 H 4.292906 4.911354 2.291516 0.000000 15 C 3.038308 3.858772 4.625862 4.022406 0.000000 16 C 3.416321 3.881636 3.262540 2.740912 1.490838 17 C 3.881577 3.416229 2.740855 3.262857 2.310104 18 C 3.858545 3.038270 4.022498 4.626097 2.277777 19 O 3.394836 3.395020 4.960827 4.960872 1.409401 20 H 3.969444 4.751803 3.301476 2.146249 2.260653 21 H 4.751767 3.969254 2.146327 3.301996 3.371604 22 O 4.656575 3.263230 4.692881 5.674902 3.406643 23 O 3.263358 4.656898 5.674603 4.692635 1.218777 16 17 18 19 20 16 C 0.000000 17 C 1.367112 0.000000 18 C 2.310103 1.490840 0.000000 19 O 2.351209 2.351211 1.409401 0.000000 20 H 1.091157 2.223993 3.371607 3.367104 0.000000 21 H 2.223995 1.091158 2.260654 3.367102 2.747050 22 O 3.514917 2.506151 1.218777 2.237908 4.558647 23 O 2.506148 3.514918 3.406644 2.237909 2.928573 21 22 23 21 H 0.000000 22 O 2.928575 0.000000 23 O 4.558644 4.442840 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434445 0.8443774 0.6439233 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 467.1195210255 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=899243. SCF Done: E(RAM1) = -0.616738063312E-01 A.U. after 13 cycles Convg = 0.3600D-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=811133. 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 -0.011810616 0.003784504 0.009723546 2 6 -0.001317900 0.000049843 0.001022343 3 6 -0.001318215 -0.000049451 0.001022103 4 6 -0.011809242 -0.003783657 0.009723252 5 6 0.000036962 -0.001460275 -0.000655385 6 6 0.000036007 0.001460254 -0.000654795 7 1 -0.001185070 0.000349294 0.000821684 8 1 -0.000445628 -0.000117106 -0.000742385 9 1 -0.000445700 0.000116971 -0.000742232 10 1 -0.001185030 -0.000349256 0.000821703 11 1 0.000671487 0.000161107 -0.000386036 12 1 0.000671321 -0.000161120 -0.000385830 13 1 0.000605121 -0.000025698 0.000149677 14 1 0.000604893 0.000025783 0.000149538 15 6 0.003270565 0.000262933 -0.001636160 16 6 0.010272265 0.001241870 -0.011480697 17 6 0.010273026 -0.001242789 -0.011481266 18 6 0.003270904 -0.000263191 -0.001637003 19 8 0.001109600 -0.000000087 0.003452430 20 1 -0.000188864 -0.000126198 0.000519265 21 1 -0.000188980 0.000126211 0.000519398 22 8 -0.000463647 0.000570925 0.000938435 23 8 -0.000463259 -0.000570867 0.000938415 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810616 RMS 0.003876021 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.29374 # 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 -1.465952 1.383722 0.359494 2 6 0 -2.486692 0.761379 -0.523281 3 6 0 -2.486683 -0.761513 -0.523102 4 6 0 -1.465855 -1.383636 0.359725 5 6 0 -0.930842 -0.717726 1.414011 6 6 0 -0.930898 0.718023 1.413893 7 1 0 -1.298417 2.463712 0.221514 8 1 0 -3.487010 1.120410 -0.145372 9 1 0 -3.486960 -1.120468 -0.145010 10 1 0 -1.298223 -2.463631 0.221901 11 1 0 -0.367481 -1.239895 2.202755 12 1 0 -0.367593 1.240366 2.202561 13 1 0 -2.394843 1.145115 -1.573811 14 1 0 -2.394937 -1.145495 -1.573550 15 6 0 1.400764 -1.138615 -0.259518 16 6 0 0.268473 -0.681906 -1.116109 17 6 0 0.268530 0.681941 -1.116106 18 6 0 1.400857 1.138547 -0.259501 19 8 0 2.078542 -0.000065 0.220996 20 1 0 -0.280025 -1.376591 -1.753652 21 1 0 -0.279887 1.376677 -1.753664 22 8 0 1.865413 2.221881 0.049527 23 8 0 1.865233 -2.221992 0.049493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486106 0.000000 3 C 2.534344 1.522892 0.000000 4 C 2.767358 2.534343 1.486106 0.000000 5 C 2.411313 2.891629 2.484948 1.356906 0.000000 6 C 1.356906 2.484957 2.891615 2.411310 1.435749 7 H 1.101583 2.205596 3.516889 3.853470 3.417413 8 H 2.099738 1.127987 2.164479 3.257367 3.513462 9 H 3.257295 2.164480 1.127988 2.099734 3.021008 10 H 3.853465 3.516880 2.205600 1.101583 2.145758 11 H 3.389338 3.990917 3.485708 2.150313 1.100978 12 H 2.150311 3.485717 3.990902 3.389338 2.184762 13 H 2.158111 1.122187 2.178911 3.316046 3.813208 14 H 3.316114 2.178911 1.122186 2.158114 3.354412 15 C 3.868258 4.334958 3.914580 2.942959 2.900730 16 C 3.074484 3.166298 2.819376 2.382941 2.800204 17 C 2.382923 2.819397 3.166452 3.074538 3.130344 18 C 2.943103 3.914699 4.335052 3.868189 3.418071 19 O 3.807556 4.687761 4.687725 3.807396 3.315827 20 H 3.673028 3.309699 2.600369 2.423346 3.300266 21 H 2.423270 2.600466 3.309999 3.673182 3.852847 22 O 3.449142 4.626229 5.307475 4.918671 4.280438 23 O 4.918747 5.307337 4.626018 3.448947 3.455830 6 7 8 9 10 6 C 0.000000 7 H 2.145756 0.000000 8 H 3.021081 2.594032 0.000000 9 H 3.513357 4.215496 2.240878 0.000000 10 H 3.417410 4.927343 4.215570 2.594086 0.000000 11 H 2.184762 4.302170 4.562477 3.906074 2.507507 12 H 1.100978 2.507501 3.906142 4.562355 4.302171 13 H 3.354387 2.482748 1.798298 2.892587 4.177344 14 H 3.813256 4.177438 2.892515 1.798296 2.482722 15 C 3.418195 4.527001 5.385774 4.889100 3.044990 16 C 3.130367 3.760225 4.277186 3.903671 2.723848 17 C 2.800147 2.723832 3.903673 4.277314 3.760266 18 C 2.900719 3.045245 4.889232 5.385816 4.526860 19 O 3.315928 4.180197 5.689029 5.688944 4.179916 20 H 3.852841 4.436928 4.371079 3.596910 2.474105 21 H 3.300160 2.473939 3.596931 4.371364 4.437097 22 O 3.455784 3.177717 5.468058 6.313244 5.656176 23 O 4.280611 5.656333 6.313172 5.467830 3.177352 11 12 13 14 15 11 H 0.000000 12 H 2.480260 0.000000 13 H 4.905193 4.287167 0.000000 14 H 4.287186 4.905249 2.290610 0.000000 15 C 3.033107 3.853371 4.620543 4.016725 0.000000 16 C 3.425003 3.887580 3.262015 2.741882 1.491448 17 C 3.887519 3.424915 2.741821 3.262336 2.308706 18 C 3.853142 3.033073 4.016813 4.620781 2.277161 19 O 3.383426 3.383614 4.954184 4.954232 1.409458 20 H 3.959734 4.744234 3.296027 2.135110 2.261443 21 H 4.744193 3.959544 2.135183 3.296548 3.373982 22 O 4.648236 3.253497 4.684489 5.667820 3.406514 23 O 3.253624 4.648563 5.667519 4.684246 1.218575 16 17 18 19 20 16 C 0.000000 17 C 1.363847 0.000000 18 C 2.308705 1.491450 0.000000 19 O 2.351406 2.351407 1.409458 0.000000 20 H 1.090824 2.223720 3.373984 3.370000 0.000000 21 H 2.223722 1.090825 2.261443 3.369998 2.753268 22 O 3.512963 2.506023 1.218575 2.238720 4.561070 23 O 2.506021 3.512963 3.406515 2.238722 2.927143 21 22 23 21 H 0.000000 22 O 2.927145 0.000000 23 O 4.561067 4.443874 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399655 0.8408309 0.6421510 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 466.7013647104 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=899243. SCF Done: E(RAM1) = -0.640953689959E-01 A.U. after 13 cycles Convg = 0.2716D-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=811133. 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 -0.010920825 0.003189193 0.008773496 2 6 -0.001706110 0.000044372 0.001128937 3 6 -0.001706448 -0.000044050 0.001128788 4 6 -0.010919676 -0.003188441 0.008773276 5 6 0.000118277 -0.001042029 -0.000481628 6 6 0.000117394 0.001042020 -0.000481056 7 1 -0.001276588 0.000340828 0.000896760 8 1 -0.000445455 -0.000085535 -0.000743313 9 1 -0.000445539 0.000085396 -0.000743156 10 1 -0.001276519 -0.000340780 0.000896767 11 1 0.000564317 0.000126474 -0.000335432 12 1 0.000564164 -0.000126486 -0.000335249 13 1 0.000594912 -0.000045209 0.000164563 14 1 0.000594701 0.000045277 0.000164426 15 6 0.003486209 0.000255434 -0.002000202 16 6 0.009509799 0.000838887 -0.010483077 17 6 0.009510274 -0.000839607 -0.010483407 18 6 0.003486605 -0.000255718 -0.002000951 19 8 0.000967882 -0.000000101 0.003472999 20 1 -0.000012629 -0.000099976 0.000290798 21 1 -0.000012738 0.000099989 0.000290944 22 8 -0.000396162 0.000540518 0.001052849 23 8 -0.000395843 -0.000540457 0.001052868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920825 RMS 0.003577171 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.55249 # 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 -1.479730 1.387504 0.370546 2 6 0 -2.489115 0.761393 -0.521758 3 6 0 -2.489107 -0.761526 -0.521579 4 6 0 -1.479632 -1.387417 0.370777 5 6 0 -0.930702 -0.719031 1.413369 6 6 0 -0.930760 0.719328 1.413252 7 1 0 -1.318685 2.468871 0.235784 8 1 0 -3.494502 1.119544 -0.156564 9 1 0 -3.494453 -1.119604 -0.156199 10 1 0 -1.318489 -2.468789 0.236172 11 1 0 -0.359197 -1.238337 2.198202 12 1 0 -0.359311 1.238808 2.198011 13 1 0 -2.385734 1.144403 -1.571651 14 1 0 -2.385831 -1.144782 -1.571393 15 6 0 1.405426 -1.138300 -0.262307 16 6 0 0.280595 -0.680680 -1.129207 17 6 0 0.280654 0.680715 -1.129205 18 6 0 1.405519 1.138232 -0.262291 19 8 0 2.079444 -0.000065 0.224385 20 1 0 -0.280178 -1.379111 -1.751330 21 1 0 -0.280041 1.379198 -1.751340 22 8 0 1.865082 2.222401 0.050611 23 8 0 1.864903 -2.222511 0.050577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485624 0.000000 3 C 2.536348 1.522919 0.000000 4 C 2.774921 2.536347 1.485624 0.000000 5 C 2.413794 2.892235 2.484845 1.354645 0.000000 6 C 1.354645 2.484855 2.892222 2.413792 1.438360 7 H 1.101568 2.204373 3.518374 3.862006 3.420520 8 H 2.099750 1.128026 2.163904 3.259239 3.523935 9 H 3.259165 2.163905 1.128026 2.099746 3.032627 10 H 3.862001 3.518366 2.204378 1.101568 2.144254 11 H 3.389832 3.991698 3.487273 2.148740 1.101026 12 H 2.148738 3.487281 3.991683 3.389832 2.185242 13 H 2.156867 1.122346 2.178509 3.317252 3.807867 14 H 3.317321 2.178509 1.122345 2.156871 3.347755 15 C 3.886427 4.340921 3.921297 2.964189 2.905369 16 C 3.102482 3.181173 2.836723 2.418229 2.816630 17 C 2.418213 2.836744 3.181327 3.102535 3.145052 18 C 2.964335 3.921416 4.341016 3.886357 3.422746 19 O 3.822883 4.691298 4.691263 3.822722 3.315355 20 H 3.687200 3.312553 2.602512 2.437642 3.297606 21 H 2.437565 2.602606 3.312851 3.687351 3.852442 22 O 3.462251 4.628302 5.309443 4.931572 4.280834 23 O 4.931649 5.309305 4.628093 3.462055 3.454426 6 7 8 9 10 6 C 0.000000 7 H 2.144252 0.000000 8 H 3.032700 2.590135 0.000000 9 H 3.523829 4.214828 2.239147 0.000000 10 H 3.420518 4.937661 4.214903 2.590189 0.000000 11 H 2.185242 4.302917 4.575441 3.922644 2.506754 12 H 1.101026 2.506748 3.922712 4.575317 4.302919 13 H 3.347728 2.481861 1.797903 2.891105 4.178803 14 H 3.807918 4.178897 2.891031 1.797901 2.481834 15 C 3.422871 4.547588 5.396140 4.901064 3.072197 16 C 3.145076 3.786895 4.293972 3.923059 2.760193 17 C 2.816576 2.760178 3.923060 4.294103 3.786936 18 C 2.905361 3.072453 4.901196 5.396184 4.547448 19 O 3.315458 4.200364 5.698028 5.697942 4.200082 20 H 3.852438 4.453548 4.372463 3.597687 2.493121 21 H 3.297499 2.492956 3.597705 4.372748 4.453715 22 O 3.454381 3.198657 5.475797 6.319524 5.672462 23 O 4.281009 5.672619 6.319451 5.475569 3.198293 11 12 13 14 15 11 H 0.000000 12 H 2.477144 0.000000 13 H 4.898581 4.280847 0.000000 14 H 4.280869 4.898641 2.289186 0.000000 15 C 3.029522 3.849428 4.614977 4.010907 0.000000 16 C 3.433943 3.894136 3.261288 2.742398 1.492038 17 C 3.894072 3.433858 2.742333 3.261612 2.307691 18 C 3.849198 3.029492 4.010992 4.615217 2.276532 19 O 3.372868 3.373060 4.947057 4.947108 1.409521 20 H 3.952830 4.738887 3.291470 2.126280 2.261955 21 H 4.738843 3.952640 2.126349 3.291992 3.375769 22 O 4.640718 3.244488 4.675816 5.660308 3.406393 23 O 3.244613 4.641048 5.660005 4.675577 1.218413 16 17 18 19 20 16 C 0.000000 17 C 1.361395 0.000000 18 C 2.307691 1.492039 0.000000 19 O 2.351873 2.351875 1.409521 0.000000 20 H 1.090554 2.223613 3.375770 3.372393 0.000000 21 H 2.223614 1.090555 2.261955 3.372392 2.758309 22 O 3.511474 2.505828 1.218413 2.239531 4.562896 23 O 2.505826 3.511474 3.406393 2.239533 2.925673 21 22 23 21 H 0.000000 22 O 2.925675 0.000000 23 O 4.562894 4.444912 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365041 0.8370790 0.6402954 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 466.2615352277 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=899243. SCF Done: E(RAM1) = -0.663223426575E-01 A.U. after 12 cycles Convg = 0.8362D-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=811133. 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=3.40D-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 -0.009898358 0.002567156 0.007780662 2 6 -0.001983524 0.000032698 0.001173270 3 6 -0.001983890 -0.000032447 0.001173193 4 6 -0.009897420 -0.002566499 0.007780481 5 6 0.000140959 -0.000734177 -0.000375120 6 6 0.000140157 0.000734180 -0.000374570 7 1 -0.001294993 0.000304320 0.000916240 8 1 -0.000423004 -0.000054559 -0.000705017 9 1 -0.000423098 0.000054426 -0.000704862 10 1 -0.001294916 -0.000304270 0.000916242 11 1 0.000454563 0.000093423 -0.000282592 12 1 0.000454419 -0.000093434 -0.000282426 13 1 0.000554205 -0.000057702 0.000175137 14 1 0.000554014 0.000057754 0.000175006 15 6 0.003537248 0.000224456 -0.002189896 16 6 0.008668225 0.000573091 -0.009358420 17 6 0.008668491 -0.000573651 -0.009358567 18 6 0.003537619 -0.000224733 -0.002190504 19 8 0.000828916 -0.000000097 0.003302203 20 1 0.000115858 -0.000074075 0.000110079 21 1 0.000115763 0.000074086 0.000110221 22 8 -0.000285736 0.000477782 0.001104588 23 8 -0.000285497 -0.000477728 0.001104649 ------------------------------------------------------------------- Cartesian Forces: Max 0.009898358 RMS 0.003242822 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.81126 # 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 -1.493437 1.390807 0.381275 2 6 0 -2.492112 0.761387 -0.520041 3 6 0 -2.492105 -0.761520 -0.519862 4 6 0 -1.493337 -1.390719 0.381505 5 6 0 -0.930537 -0.720045 1.412824 6 6 0 -0.930596 0.720342 1.412708 7 1 0 -1.340827 2.474008 0.251440 8 1 0 -3.502322 1.119079 -0.168002 9 1 0 -3.502275 -1.119140 -0.167635 10 1 0 -1.340630 -2.473925 0.251828 11 1 0 -0.351939 -1.237103 2.193997 12 1 0 -0.352056 1.237574 2.193809 13 1 0 -2.376553 1.143499 -1.569189 14 1 0 -2.376654 -1.143877 -1.568932 15 6 0 1.410539 -1.138000 -0.265543 16 6 0 0.292713 -0.679732 -1.142042 17 6 0 0.292771 0.679766 -1.142039 18 6 0 1.410632 1.137932 -0.265528 19 8 0 2.080310 -0.000065 0.227859 20 1 0 -0.278218 -1.381089 -1.751126 21 1 0 -0.278084 1.381177 -1.751133 22 8 0 1.864859 2.222901 0.051833 23 8 0 1.864680 -2.223011 0.051799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485224 0.000000 3 C 2.538089 1.522907 0.000000 4 C 2.781526 2.538089 1.485224 0.000000 5 C 2.415915 2.892944 2.485053 1.352837 0.000000 6 C 1.352836 2.485062 2.892931 2.415913 1.440387 7 H 1.101577 2.203114 3.519800 3.869922 3.423321 8 H 2.100277 1.128006 2.163561 3.261451 3.534893 9 H 3.261375 2.163563 1.128007 2.100271 3.044826 10 H 3.869918 3.519792 2.203118 1.101577 2.142938 11 H 3.390411 3.992531 3.488770 2.147444 1.101070 12 H 2.147442 3.488778 3.992517 3.390412 2.185600 13 H 2.155311 1.122531 2.177966 3.317761 3.802126 14 H 3.317831 2.177966 1.122530 2.155315 3.340921 15 C 3.904653 4.347772 3.929000 2.985805 2.910711 16 C 3.130168 3.196710 2.854646 2.452891 2.832897 17 C 2.452877 2.854666 3.196865 3.130220 3.159633 18 C 2.985953 3.929118 4.347868 3.904582 3.427829 19 O 3.837932 4.695338 4.695303 3.837770 3.314772 20 H 3.702337 3.317695 2.607905 2.454531 3.297435 21 H 2.454453 2.607997 3.317992 3.702485 3.853759 22 O 3.475494 4.631011 5.311943 4.944129 4.281059 23 O 4.944207 5.311805 4.630802 3.475298 3.453192 6 7 8 9 10 6 C 0.000000 7 H 2.142936 0.000000 8 H 3.044899 2.585310 0.000000 9 H 3.534786 4.214048 2.238219 0.000000 10 H 3.423319 4.947934 4.214125 2.585362 0.000000 11 H 2.185600 4.303925 4.588632 3.939015 2.505846 12 H 1.101070 2.505840 3.939082 4.588507 4.303928 13 H 3.340892 2.481466 1.797575 2.889834 4.180310 14 H 3.802180 4.180405 2.889758 1.797573 2.481439 15 C 3.427955 4.569890 5.407413 4.913825 3.101822 16 C 3.159658 3.815275 4.311236 3.942649 2.798180 17 C 2.832844 2.798166 3.942648 4.311369 3.815316 18 C 2.910705 3.102077 4.913958 5.407459 4.569749 19 O 3.314876 4.222057 5.707448 5.707363 4.221775 20 H 3.853758 4.472268 4.376296 3.601472 2.516909 21 H 3.297327 2.516745 3.601488 4.376581 4.472435 22 O 3.453148 3.221696 5.483920 6.326415 5.689932 23 O 4.281234 5.690090 6.326341 5.483693 3.221332 11 12 13 14 15 11 H 0.000000 12 H 2.474677 0.000000 13 H 4.891615 4.274060 0.000000 14 H 4.274084 4.891679 2.287376 0.000000 15 C 3.027456 3.846882 4.609424 4.005207 0.000000 16 C 3.443167 3.901242 3.260614 2.742842 1.492580 17 C 3.901176 3.443085 2.742772 3.260942 2.306929 18 C 3.846649 3.027430 4.005288 4.609668 2.275932 19 O 3.363302 3.363497 4.939711 4.939765 1.409587 20 H 3.948438 4.735542 3.287804 2.119645 2.262288 21 H 4.735494 3.948248 2.119710 3.288327 3.377081 22 O 4.634079 3.236300 4.667162 5.652655 3.406287 23 O 3.236422 4.634411 5.652349 4.666927 1.218277 16 17 18 19 20 16 C 0.000000 17 C 1.359498 0.000000 18 C 2.306928 1.492581 0.000000 19 O 2.352462 2.352463 1.409587 0.000000 20 H 1.090343 2.223542 3.377081 3.374353 0.000000 21 H 2.223544 1.090343 2.262289 3.374353 2.762266 22 O 3.510307 2.505605 1.218277 2.240308 4.564229 23 O 2.505603 3.510308 3.406287 2.240309 2.924275 21 22 23 21 H 0.000000 22 O 2.924276 0.000000 23 O 4.564228 4.445912 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331184 0.8331425 0.6383646 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 465.8062283035 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=899243. SCF Done: E(RAM1) = -0.683432677529E-01 A.U. after 12 cycles Convg = 0.6338D-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=811133. 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=3.21D-06 Max=3.43D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.32D-07 Max=8.13D-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 -0.008889098 0.002008624 0.006844454 2 6 -0.002157234 0.000020604 0.001173819 3 6 -0.002157630 -0.000020419 0.001173802 4 6 -0.008888342 -0.002008059 0.006844304 5 6 0.000109279 -0.000518984 -0.000310961 6 6 0.000108567 0.000518997 -0.000310436 7 1 -0.001256738 0.000252993 0.000892590 8 1 -0.000389677 -0.000030356 -0.000642340 9 1 -0.000389776 0.000030237 -0.000642192 10 1 -0.001256668 -0.000252947 0.000892592 11 1 0.000355808 0.000065750 -0.000234318 12 1 0.000355676 -0.000065758 -0.000234172 13 1 0.000494423 -0.000062683 0.000181442 14 1 0.000494252 0.000062721 0.000181321 15 6 0.003458860 0.000182161 -0.002220130 16 6 0.007854737 0.000401658 -0.008266572 17 6 0.007854865 -0.000402099 -0.008266582 18 6 0.003459177 -0.000182423 -0.002220580 19 8 0.000725330 -0.000000081 0.002998214 20 1 0.000200197 -0.000051318 -0.000020003 21 1 0.000200115 0.000051329 -0.000019870 22 8 -0.000143141 0.000399925 0.001102765 23 8 -0.000142982 -0.000399873 0.001102853 ------------------------------------------------------------------- Cartesian Forces: Max 0.008889098 RMS 0.002914691 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.07005 # 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 -1.507083 1.393644 0.391711 2 6 0 -2.495650 0.761362 -0.518148 3 6 0 -2.495643 -0.761495 -0.517969 4 6 0 -1.506983 -1.393556 0.391941 5 6 0 -0.930428 -0.720842 1.412337 6 6 0 -0.930488 0.721139 1.412221 7 1 0 -1.364271 2.478926 0.268044 8 1 0 -3.510353 1.118946 -0.179369 9 1 0 -3.510308 -1.119010 -0.178999 10 1 0 -1.364073 -2.478842 0.268431 11 1 0 -0.345683 -1.236162 2.190127 12 1 0 -0.345802 1.236632 2.189941 13 1 0 -2.367587 1.142483 -1.566416 14 1 0 -2.367691 -1.142861 -1.566161 15 6 0 1.416007 -1.137731 -0.269086 16 6 0 0.304876 -0.678975 -1.154619 17 6 0 0.304935 0.679008 -1.154616 18 6 0 1.416100 1.137662 -0.269072 19 8 0 2.081176 -0.000065 0.231297 20 1 0 -0.274511 -1.382585 -1.752734 21 1 0 -0.274378 1.382673 -1.752739 22 8 0 1.864800 2.223363 0.053164 23 8 0 1.864621 -2.223474 0.053130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484887 0.000000 3 C 2.539566 1.522858 0.000000 4 C 2.787200 2.539566 1.484886 0.000000 5 C 2.417697 2.893721 2.485485 1.351357 0.000000 6 C 1.351357 2.485493 2.893709 2.417695 1.441980 7 H 1.101601 2.201849 3.521101 3.877091 3.425805 8 H 2.101115 1.127945 2.163411 3.263825 3.546035 9 H 3.263748 2.163412 1.127946 2.101109 3.057233 10 H 3.877087 3.521094 2.201854 1.101601 2.141759 11 H 3.391022 3.993396 3.490189 2.146360 1.101108 12 H 2.146359 3.490196 3.993383 3.391022 2.185900 13 H 2.153557 1.122728 2.177331 3.317724 3.796099 14 H 3.317795 2.177331 1.122728 2.153562 3.333957 15 C 3.922877 4.355416 3.937576 3.007702 2.916630 16 C 3.157544 3.212882 2.873159 2.487028 2.849033 17 C 2.487015 2.873178 3.213037 3.157595 3.174106 18 C 3.007850 3.937693 4.355512 3.922807 3.433273 19 O 3.852761 4.699870 4.699836 3.852598 3.314232 20 H 3.718243 3.324782 2.616071 2.473609 3.299364 21 H 2.473530 2.616160 3.325077 3.718389 3.856537 22 O 3.488931 4.634368 5.314982 4.956389 4.281237 23 O 4.956467 5.314844 4.634160 3.488735 3.452194 6 7 8 9 10 6 C 0.000000 7 H 2.141758 0.000000 8 H 3.057306 2.579805 0.000000 9 H 3.545928 4.213130 2.237957 0.000000 10 H 3.425803 4.957768 4.213209 2.579857 0.000000 11 H 2.185900 4.305090 4.601759 3.954913 2.504852 12 H 1.101108 2.504847 3.954980 4.601633 4.305093 13 H 3.333926 2.481525 1.797322 2.888786 4.181830 14 H 3.796156 4.181925 2.888709 1.797320 2.481496 15 C 3.433398 4.593328 5.419379 4.927174 3.133105 16 C 3.174131 3.844783 4.328927 3.962461 2.837250 17 C 2.848982 2.837237 3.962458 4.329062 3.844823 18 C 2.916627 3.133360 4.927306 5.419426 4.593187 19 O 3.314338 4.244744 5.717170 5.717086 4.244462 20 H 3.856540 4.492481 4.382216 3.607838 2.544412 21 H 3.299255 2.544249 3.607850 4.382502 4.492646 22 O 3.452151 3.246288 5.492366 6.333810 5.708125 23 O 4.281413 5.708283 6.333733 5.492138 3.245925 11 12 13 14 15 11 H 0.000000 12 H 2.472794 0.000000 13 H 4.884430 4.266930 0.000000 14 H 4.266956 4.884498 2.285344 0.000000 15 C 3.026709 3.845567 4.604131 3.999849 0.000000 16 C 3.452681 3.908838 3.260267 2.743569 1.493063 17 C 3.908770 3.452603 2.743494 3.260598 2.306336 18 C 3.845331 3.026687 3.999927 4.604378 2.275393 19 O 3.354787 3.354986 4.932411 4.932469 1.409652 20 H 3.946220 4.733927 3.285065 2.115107 2.262524 21 H 4.733875 3.946030 2.115167 3.285588 3.378027 22 O 4.628299 3.228964 4.658802 5.645144 3.406202 23 O 3.229084 4.628635 5.644836 4.658571 1.218161 16 17 18 19 20 16 C 0.000000 17 C 1.357982 0.000000 18 C 2.306335 1.493064 0.000000 19 O 2.353067 2.353068 1.409651 0.000000 20 H 1.090183 2.223436 3.378026 3.375944 0.000000 21 H 2.223437 1.090183 2.262524 3.375944 2.765258 22 O 3.509368 2.505384 1.218160 2.241023 4.565170 23 O 2.505382 3.509369 3.406203 2.241024 2.923033 21 22 23 21 H 0.000000 22 O 2.923034 0.000000 23 O 4.565170 4.446837 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298405 0.8290328 0.6363592 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 465.3392598666 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=899243. SCF Done: E(RAM1) = -0.701643772773E-01 A.U. after 12 cycles Convg = 0.5100D-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=811133. 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=5.16D-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 -0.007956796 0.001549020 0.006004525 2 6 -0.002247748 0.000011875 0.001150099 3 6 -0.002248156 -0.000011745 0.001150125 4 6 -0.007956197 -0.001548540 0.006004406 5 6 0.000031241 -0.000371506 -0.000268311 6 6 0.000030611 0.000371528 -0.000267823 7 1 -0.001180925 0.000198397 0.000840503 8 1 -0.000353570 -0.000014404 -0.000568330 9 1 -0.000353671 0.000014300 -0.000568193 10 1 -0.001180863 -0.000198355 0.000840504 11 1 0.000273114 0.000044822 -0.000193671 12 1 0.000272995 -0.000044829 -0.000193540 13 1 0.000426226 -0.000061699 0.000183944 14 1 0.000426072 0.000061725 0.000183835 15 6 0.003292126 0.000138215 -0.002132070 16 6 0.007112369 0.000289094 -0.007279267 17 6 0.007112412 -0.000289443 -0.007279182 18 6 0.003292375 -0.000138444 -0.002132363 19 8 0.000669326 -0.000000066 0.002620145 20 1 0.000251994 -0.000032832 -0.000109022 21 1 0.000251923 0.000032841 -0.000108901 22 8 0.000017528 0.000318716 0.001061236 23 8 0.000017613 -0.000318668 0.001061349 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956796 RMS 0.002611510 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32886 # 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 -1.520690 1.396063 0.401885 2 6 0 -2.499696 0.761323 -0.516087 3 6 0 -2.499690 -0.761456 -0.515909 4 6 0 -1.520589 -1.395974 0.402115 5 6 0 -0.930467 -0.721475 1.411890 6 6 0 -0.930528 0.721772 1.411775 7 1 0 -1.388497 2.483495 0.285208 8 1 0 -3.518532 1.119055 -0.190421 9 1 0 -3.518488 -1.119120 -0.190048 10 1 0 -1.388298 -2.483410 0.285595 11 1 0 -0.340361 -1.235459 2.186553 12 1 0 -0.340483 1.235930 2.186369 13 1 0 -2.359062 1.141429 -1.563328 14 1 0 -2.359169 -1.141807 -1.563074 15 6 0 1.421741 -1.137501 -0.272804 16 6 0 0.317134 -0.678353 -1.166969 17 6 0 0.317192 0.678386 -1.166966 18 6 0 1.421835 1.137431 -0.272790 19 8 0 2.082099 -0.000065 0.234593 20 1 0 -0.269324 -1.383661 -1.755908 21 1 0 -0.269193 1.383750 -1.755911 22 8 0 1.864957 2.223775 0.054572 23 8 0 1.864778 -2.223885 0.054538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484595 0.000000 3 C 2.540802 1.522779 0.000000 4 C 2.792037 2.540802 1.484594 0.000000 5 C 2.419182 2.894524 2.486055 1.350125 0.000000 6 C 1.350125 2.486062 2.894512 2.419180 1.443247 7 H 1.101634 2.200617 3.522250 3.883477 3.427979 8 H 2.102125 1.127855 2.163400 3.266228 3.557110 9 H 3.266149 2.163401 1.127855 2.102119 3.069557 10 H 3.883474 3.522243 2.200621 1.101633 2.140693 11 H 3.391626 3.994262 3.491515 2.145441 1.101139 12 H 2.145440 3.491522 3.994250 3.391626 2.186169 13 H 2.151690 1.122930 2.176656 3.317291 3.789883 14 H 3.317363 2.176656 1.122929 2.151694 3.326902 15 C 3.941073 4.363758 3.946914 3.029790 2.923038 16 C 3.184667 3.229682 2.892280 2.520760 2.865114 17 C 2.520748 2.892297 3.229837 3.184717 3.188536 18 C 3.029939 3.947031 4.363856 3.941002 3.439041 19 O 3.867461 4.704900 4.704866 3.867298 3.313913 20 H 3.734817 3.333568 2.626647 2.494570 3.303111 21 H 2.494491 2.626733 3.333862 3.734961 3.860598 22 O 3.502619 4.638385 5.318571 4.968429 4.281496 23 O 4.968508 5.318432 4.638178 3.502421 3.451526 6 7 8 9 10 6 C 0.000000 7 H 2.140691 0.000000 8 H 3.069630 2.573901 0.000000 9 H 3.557001 4.212074 2.238175 0.000000 10 H 3.427978 4.966906 4.212154 2.573953 0.000000 11 H 2.186169 4.306312 4.614597 3.970171 2.503835 12 H 1.101139 2.503831 3.970237 4.614470 4.306315 13 H 3.326869 2.481979 1.797148 2.887949 4.183343 14 H 3.789943 4.183439 2.887870 1.797147 2.481949 15 C 3.439167 4.617405 5.431862 4.940956 3.165375 16 C 3.188563 3.874955 4.347028 3.982543 2.876921 17 C 2.865065 2.876909 3.982538 4.347165 3.874995 18 C 2.923037 3.165631 4.941087 5.431911 4.617265 19 O 3.314021 4.267983 5.727140 5.727057 4.267700 20 H 3.860603 4.513713 4.389953 3.616485 2.574740 21 H 3.303001 2.574577 3.616494 4.390240 4.513876 22 O 3.451485 3.271943 5.501125 6.341630 5.726660 23 O 4.281673 5.726818 6.341551 5.500898 3.271581 11 12 13 14 15 11 H 0.000000 12 H 2.471389 0.000000 13 H 4.877126 4.259556 0.000000 14 H 4.259584 4.877197 2.283236 0.000000 15 C 3.027050 3.845274 4.599288 3.995009 0.000000 16 C 3.462481 3.916863 3.260480 2.744865 1.493488 17 C 3.916793 3.462405 2.744786 3.260815 2.305861 18 C 3.845037 3.027033 3.995083 4.599538 2.274932 19 O 3.347336 3.347539 4.925388 4.925449 1.409711 20 H 3.945885 4.733801 3.283318 2.112612 2.262718 21 H 4.733745 3.945694 2.112667 3.283843 3.378693 22 O 4.623318 3.222477 4.650958 5.638010 3.406140 23 O 3.222594 4.623657 5.637699 4.650730 1.218058 16 17 18 19 20 16 C 0.000000 17 C 1.356739 0.000000 18 C 2.305860 1.493489 0.000000 19 O 2.353626 2.353627 1.409711 0.000000 20 H 1.090065 2.223262 3.378693 3.377222 0.000000 21 H 2.223264 1.090066 2.262719 3.377222 2.767411 22 O 3.508599 2.505186 1.218058 2.241656 4.565806 23 O 2.505185 3.508599 3.406140 2.241657 2.921999 21 22 23 21 H 0.000000 22 O 2.922000 0.000000 23 O 4.565806 4.447660 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2266831 0.8247540 0.6342756 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 464.8624912126 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=899243. SCF Done: E(RAM1) = -0.718003906569E-01 A.U. after 12 cycles Convg = 0.4369D-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=811133. 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 -0.007121420 0.001190241 0.005269619 2 6 -0.002277606 0.000007529 0.001116904 3 6 -0.002278018 -0.000007444 0.001116965 4 6 -0.007120954 -0.001189836 0.005269538 5 6 -0.000082303 -0.000270652 -0.000232945 6 6 -0.000082852 0.000270678 -0.000232500 7 1 -0.001084743 0.000148146 0.000772990 8 1 -0.000319174 -0.000005226 -0.000492557 9 1 -0.000319274 0.000005137 -0.000492432 10 1 -0.001084692 -0.000148110 0.000772992 11 1 0.000206214 0.000030280 -0.000160801 12 1 0.000206107 -0.000030286 -0.000160684 13 1 0.000357809 -0.000057136 0.000183324 14 1 0.000357674 0.000057152 0.000183228 15 6 0.003076096 0.000098820 -0.001973429 16 6 0.006452351 0.000212552 -0.006417636 17 6 0.006452341 -0.000212834 -0.006417482 18 6 0.003076274 -0.000099016 -0.001973591 19 8 0.000657628 -0.000000051 0.002218307 20 1 0.000282623 -0.000018789 -0.000169013 21 1 0.000282565 0.000018796 -0.000168904 22 8 0.000181670 0.000241096 0.000993995 23 8 0.000181685 -0.000241047 0.000994113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121420 RMS 0.002340173 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58768 # 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 -1.534270 1.398126 0.411820 2 6 0 -2.504220 0.761275 -0.513858 3 6 0 -2.504215 -0.761408 -0.513679 4 6 0 -1.534168 -1.398035 0.412050 5 6 0 -0.930754 -0.721985 1.411486 6 6 0 -0.930816 0.722282 1.411372 7 1 0 -1.413074 2.487647 0.302614 8 1 0 -3.526826 1.119320 -0.200985 9 1 0 -3.526785 -1.119387 -0.200609 10 1 0 -1.412873 -2.487562 0.303002 11 1 0 -0.335907 -1.234935 2.183238 12 1 0 -0.336031 1.235406 2.183057 13 1 0 -2.351137 1.140389 -1.559925 14 1 0 -2.351247 -1.140767 -1.559674 15 6 0 1.427668 -1.137312 -0.276591 16 6 0 0.329524 -0.677832 -1.179127 17 6 0 0.329582 0.677864 -1.179124 18 6 0 1.427762 1.137242 -0.276577 19 8 0 2.083138 -0.000065 0.237666 20 1 0 -0.262829 -1.384380 -1.760481 21 1 0 -0.262699 1.384469 -1.760481 22 8 0 1.865374 2.224124 0.056027 23 8 0 1.865195 -2.224235 0.055993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484339 0.000000 3 C 2.541836 1.522684 0.000000 4 C 2.796161 2.541836 1.484338 0.000000 5 C 2.420420 2.895308 2.486684 1.349083 0.000000 6 C 1.349083 2.486691 2.895297 2.420418 1.444267 7 H 1.101668 2.199451 3.523249 3.889109 3.429864 8 H 2.103222 1.127745 2.163480 3.268574 3.567921 9 H 3.268494 2.163482 1.127746 2.103216 3.081583 10 H 3.889106 3.523243 2.199455 1.101668 2.139728 11 H 3.392198 3.995093 3.492728 2.144654 1.101164 12 H 2.144652 3.492734 3.995081 3.392198 2.186411 13 H 2.149762 1.123129 2.175982 3.316583 3.783544 14 H 3.316657 2.175982 1.123128 2.149767 3.319784 15 C 3.959221 4.372719 3.956921 3.051995 2.929889 16 C 3.211610 3.247109 2.912024 2.554189 2.881237 17 C 2.554178 2.912039 3.247265 3.211660 3.203012 18 C 3.052145 3.957037 4.372818 3.959150 3.445124 19 O 3.882126 4.710444 4.710411 3.881962 3.313995 20 H 3.752038 3.343911 2.639398 2.517216 3.308513 21 H 2.517135 2.639480 3.344204 3.752180 3.865853 22 O 3.516596 4.643065 5.322714 4.980329 4.281957 23 O 4.980409 5.322574 4.642859 3.516398 3.451296 6 7 8 9 10 6 C 0.000000 7 H 2.139727 0.000000 8 H 3.081656 2.567855 0.000000 9 H 3.567812 4.210903 2.238707 0.000000 10 H 3.429863 4.975209 4.210985 2.567907 0.000000 11 H 2.186411 4.307512 4.626986 3.984693 2.502842 12 H 1.101164 2.502837 3.984759 4.626859 4.307515 13 H 3.319749 2.482764 1.797055 2.887296 4.184838 14 H 3.783607 4.184934 2.887215 1.797054 2.482733 15 C 3.445251 4.641726 5.444733 4.955068 3.198090 16 C 3.203039 3.905441 4.365542 4.002947 2.916809 17 C 2.881188 2.916799 4.002940 4.365681 3.905480 18 C 2.929890 3.198345 4.955198 5.444785 4.641586 19 O 3.314104 4.291437 5.737346 5.737264 4.291154 20 H 3.865861 4.535639 4.399342 3.627234 2.607216 21 H 3.308402 2.607053 3.627238 4.399631 4.535801 22 O 3.451256 3.298253 5.510216 6.349828 5.745250 23 O 4.282136 5.745407 6.349747 5.509989 3.297892 11 12 13 14 15 11 H 0.000000 12 H 2.470341 0.000000 13 H 4.869763 4.252010 0.000000 14 H 4.252041 4.869838 2.281156 0.000000 15 C 3.028281 3.845814 4.595023 3.990803 0.000000 16 C 3.472559 3.925268 3.261423 2.746935 1.493859 17 C 3.925195 3.472485 2.746852 3.261761 2.305477 18 C 3.845575 3.028267 3.990874 4.595277 2.274553 19 O 3.340948 3.341155 4.918817 4.918882 1.409762 20 H 3.947226 4.734989 3.282638 2.112146 2.262908 21 H 4.734930 3.947036 2.112195 3.283165 3.379150 22 O 4.619065 3.216832 4.643786 5.631419 3.406093 23 O 3.216945 4.619406 5.631105 4.643562 1.217967 16 17 18 19 20 16 C 0.000000 17 C 1.355697 0.000000 18 C 2.305476 1.493860 0.000000 19 O 2.354110 2.354111 1.409762 0.000000 20 H 1.089983 2.223011 3.379149 3.378236 0.000000 21 H 2.223013 1.089983 2.262908 3.378236 2.768849 22 O 3.507962 2.505030 1.217967 2.242193 4.566208 23 O 2.505029 3.507963 3.406094 2.242194 2.921202 21 22 23 21 H 0.000000 22 O 2.921202 0.000000 23 O 4.566208 4.448359 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236470 0.8203068 0.6321084 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 464.3765284948 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=899243. SCF Done: E(RAM1) = -0.732697930140E-01 A.U. after 12 cycles Convg = 0.3849D-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=811133. 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=2.46D-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 -0.006383316 0.000918231 0.004634625 2 6 -0.002265826 0.000006688 0.001082424 3 6 -0.002266229 -0.000006638 0.001082513 4 6 -0.006382954 -0.000917891 0.004634582 5 6 -0.000218912 -0.000201151 -0.000195779 6 6 -0.000219375 0.000201178 -0.000195386 7 1 -0.000981350 0.000105910 0.000699810 8 1 -0.000288374 -0.000000473 -0.000421023 9 1 -0.000288470 0.000000399 -0.000420911 10 1 -0.000981311 -0.000105879 0.000699814 11 1 0.000152416 0.000020838 -0.000134223 12 1 0.000152321 -0.000020843 -0.000134121 13 1 0.000294343 -0.000051155 0.000180314 14 1 0.000294223 0.000051164 0.000180230 15 6 0.002842594 0.000066925 -0.001785549 16 6 0.005872464 0.000158657 -0.005678681 17 6 0.005872420 -0.000158887 -0.005678484 18 6 0.002842715 -0.000067088 -0.001785606 19 8 0.000678509 -0.000000041 0.001829563 20 1 0.000300332 -0.000008789 -0.000209665 21 1 0.000300283 0.000008794 -0.000209568 22 8 0.000336768 0.000170935 0.000912504 23 8 0.000336728 -0.000170885 0.000912615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383316 RMS 0.002101979 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84650 # 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 -1.547821 1.399891 0.421528 2 6 0 -2.509192 0.761226 -0.511454 3 6 0 -2.509187 -0.761359 -0.511275 4 6 0 -1.547718 -1.399800 0.421758 5 6 0 -0.931382 -0.722399 1.411143 6 6 0 -0.931445 0.722696 1.411030 7 1 0 -1.437659 2.491359 0.320014 8 1 0 -3.535222 1.119680 -0.210950 9 1 0 -3.535183 -1.119749 -0.210571 10 1 0 -1.437457 -2.491273 0.320403 11 1 0 -0.332277 -1.234534 2.180167 12 1 0 -0.332404 1.235004 2.179988 13 1 0 -2.343906 1.139390 -1.556216 14 1 0 -2.344019 -1.139768 -1.555966 15 6 0 1.433735 -1.137162 -0.280375 16 6 0 0.342068 -0.677390 -1.191125 17 6 0 0.342127 0.677422 -1.191121 18 6 0 1.433830 1.137091 -0.280361 19 8 0 2.084344 -0.000065 0.240457 20 1 0 -0.255128 -1.384798 -1.766344 21 1 0 -0.255000 1.384888 -1.766343 22 8 0 1.866084 2.224404 0.057501 23 8 0 1.865905 -2.224515 0.057468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484110 0.000000 3 C 2.542705 1.522585 0.000000 4 C 2.799692 2.542706 1.484109 0.000000 5 C 2.421456 2.896033 2.487304 1.348194 0.000000 6 C 1.348194 2.487311 2.896022 2.421455 1.445095 7 H 1.101700 2.198381 3.524115 3.894045 3.431490 8 H 2.104356 1.127622 2.163620 3.270822 3.578328 9 H 3.270741 2.163621 1.127623 2.104349 3.093158 10 H 3.894042 3.524110 2.198385 1.101700 2.138865 11 H 3.392721 3.995853 3.493808 2.143971 1.101184 12 H 2.143970 3.493813 3.995841 3.392721 2.186624 13 H 2.147809 1.123323 2.175332 3.315688 3.777129 14 H 3.315763 2.175331 1.123323 2.147814 3.312624 15 C 3.977308 4.382231 3.967516 3.074253 2.937182 16 C 3.238430 3.265157 2.932389 2.587385 2.897499 17 C 2.587374 2.932403 3.265314 3.238479 3.217624 18 C 3.074403 3.967631 4.382330 3.977237 3.451538 19 O 3.896830 4.716514 4.716482 3.896666 3.314646 20 H 3.769925 3.355737 2.654178 2.541418 3.315497 21 H 2.541336 2.654257 3.356029 3.770065 3.872282 22 O 3.530876 4.648402 5.327409 4.992153 4.282734 23 O 4.992232 5.327269 4.648196 3.530677 3.451609 6 7 8 9 10 6 C 0.000000 7 H 2.138864 0.000000 8 H 3.093230 2.561874 0.000000 9 H 3.578218 4.209659 2.239430 0.000000 10 H 3.431489 4.982632 4.209743 2.561925 0.000000 11 H 2.186624 4.308633 4.638817 3.998426 2.501907 12 H 1.101184 2.501904 3.998491 4.638689 4.308636 13 H 3.312587 2.483816 1.797043 2.886800 4.186295 14 H 3.777195 4.186392 2.886718 1.797042 2.483783 15 C 3.451666 4.665998 5.457902 4.969439 3.230836 16 C 3.217653 3.935981 4.384471 4.023710 2.956619 17 C 2.897452 2.956609 4.023700 4.384613 3.936020 18 C 2.937184 3.231090 4.969567 5.457956 4.665858 19 O 3.314756 4.314862 5.747793 5.747713 4.314579 20 H 3.872292 4.558055 4.410293 3.639978 2.641344 21 H 3.315384 2.641183 3.639978 4.410582 4.558216 22 O 3.451570 3.324891 5.519655 6.358373 5.763689 23 O 4.282913 5.763847 6.358291 5.519429 3.324530 11 12 13 14 15 11 H 0.000000 12 H 2.469538 0.000000 13 H 4.862379 4.244350 0.000000 14 H 4.244382 4.862458 2.279158 0.000000 15 C 3.030272 3.847052 4.591409 3.987301 0.000000 16 C 3.482925 3.934027 3.263195 2.749903 1.494186 17 C 3.933952 3.482854 2.749815 3.263536 2.305164 18 C 3.846809 3.030262 3.987367 4.591666 2.274253 19 O 3.335633 3.335843 4.912819 4.912887 1.409804 20 H 3.950125 4.737392 3.283089 2.113709 2.263115 21 H 4.737329 3.949935 2.113753 3.283618 3.379447 22 O 4.615491 3.212042 4.637387 5.625469 3.406055 23 O 3.212152 4.615834 5.625153 4.637166 1.217886 16 17 18 19 20 16 C 0.000000 17 C 1.354812 0.000000 18 C 2.305163 1.494187 0.000000 19 O 2.354511 2.354512 1.409803 0.000000 20 H 1.089930 2.222689 3.379445 3.379034 0.000000 21 H 2.222691 1.089930 2.263115 3.379034 2.769686 22 O 3.507435 2.504927 1.217885 2.242627 4.566432 23 O 2.504927 3.507436 3.406055 2.242627 2.920650 21 22 23 21 H 0.000000 22 O 2.920649 0.000000 23 O 4.566433 4.448919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207253 0.8156924 0.6298532 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 463.8813583123 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=899243. SCF Done: E(RAM1) = -0.745922398266E-01 A.U. after 12 cycles Convg = 0.3834D-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=811133. 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=1.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-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 -0.005735692 0.000714218 0.004089609 2 6 -0.002226341 0.000007849 0.001049324 3 6 -0.002226728 -0.000007826 0.001049429 4 6 -0.005735420 -0.000713933 0.004089608 5 6 -0.000366408 -0.000152531 -0.000151347 6 6 -0.000366800 0.000152558 -0.000151007 7 1 -0.000879521 0.000072519 0.000627383 8 1 -0.000261568 0.000001831 -0.000356823 9 1 -0.000261659 -0.000001893 -0.000356724 10 1 -0.000879490 -0.000072491 0.000627389 11 1 0.000108583 0.000014985 -0.000111992 12 1 0.000108501 -0.000014989 -0.000111903 13 1 0.000238357 -0.000045159 0.000175555 14 1 0.000238253 0.000045164 0.000175482 15 6 0.002614030 0.000042950 -0.001597727 16 6 0.005365913 0.000119613 -0.005050376 17 6 0.005365852 -0.000119801 -0.005050158 18 6 0.002614109 -0.000043084 -0.001597711 19 8 0.000717905 -0.000000034 0.001476855 20 1 0.000310246 -0.000002125 -0.000237328 21 1 0.000310204 0.000002129 -0.000237243 22 8 0.000473877 0.000110317 0.000824807 23 8 0.000473796 -0.000110267 0.000824898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735692 RMS 0.001895616 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10532 # 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 -1.561327 1.401412 0.431016 2 6 0 -2.514577 0.761180 -0.508871 3 6 0 -2.514574 -0.761313 -0.508692 4 6 0 -1.561223 -1.401321 0.431246 5 6 0 -0.932437 -0.722737 1.410897 6 6 0 -0.932501 0.723035 1.410785 7 1 0 -1.461989 2.494636 0.337217 8 1 0 -3.543707 1.120099 -0.220253 9 1 0 -3.543670 -1.120170 -0.219871 10 1 0 -1.461787 -2.494549 0.337606 11 1 0 -0.329460 -1.234211 2.177353 12 1 0 -0.329589 1.234681 2.177177 13 1 0 -2.337417 1.138441 -1.552216 14 1 0 -2.337533 -1.138819 -1.551968 15 6 0 1.439908 -1.137045 -0.284117 16 6 0 0.354775 -0.677011 -1.202984 17 6 0 0.354834 0.677042 -1.202980 18 6 0 1.440002 1.136975 -0.284104 19 8 0 2.085760 -0.000065 0.242935 20 1 0 -0.246288 -1.384972 -1.773421 21 1 0 -0.246161 1.385062 -1.773418 22 8 0 1.867102 2.224611 0.058968 23 8 0 1.866923 -2.224722 0.058935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483904 0.000000 3 C 2.543444 1.522493 0.000000 4 C 2.802733 2.543445 1.483904 0.000000 5 C 2.422330 2.896669 2.487864 1.347429 0.000000 6 C 1.347429 2.487871 2.896659 2.422328 1.445772 7 H 1.101728 2.197425 3.524868 3.898354 3.432886 8 H 2.105498 1.127489 2.163798 3.272957 3.588235 9 H 3.272875 2.163800 1.127490 2.105491 3.104174 10 H 3.898352 3.524863 2.197428 1.101728 2.138103 11 H 3.393184 3.996514 3.494738 2.143376 1.101200 12 H 2.143375 3.494744 3.996504 3.393185 2.186801 13 H 2.145852 1.123512 2.174717 3.314663 3.770676 14 H 3.314739 2.174716 1.123512 2.145857 3.305449 15 C 3.995321 4.392234 3.978635 3.096510 2.944952 16 C 3.265156 3.283804 2.953356 2.620378 2.913998 17 C 2.620367 2.953368 3.283961 3.265205 3.232461 18 C 3.096659 3.978748 4.392335 3.995250 3.458327 19 O 3.911618 4.723114 4.723083 3.911453 3.316007 20 H 3.788510 3.369004 2.670882 2.567076 3.324040 21 H 2.566994 2.670958 3.369295 3.788648 3.879904 22 O 3.545448 4.654373 5.332641 5.003937 4.283923 23 O 5.004017 5.332500 4.654168 3.545249 3.452561 6 7 8 9 10 6 C 0.000000 7 H 2.138101 0.000000 8 H 3.104246 2.556105 0.000000 9 H 3.588125 4.208392 2.240269 0.000000 10 H 3.432885 4.989185 4.208477 2.556156 0.000000 11 H 2.186801 4.309643 4.650019 4.011338 2.501057 12 H 1.101200 2.501054 4.011403 4.649890 4.309646 13 H 3.305409 2.485075 1.797108 2.886436 4.187693 14 H 3.770745 4.187791 2.886352 1.797107 2.485040 15 C 3.458455 4.690008 5.471307 4.984020 3.263309 16 C 3.232491 3.966384 4.403809 4.044845 2.996124 17 C 2.913951 2.996114 4.044833 4.403953 3.966422 18 C 2.944956 3.263563 4.984147 5.471363 4.689869 19 O 3.316119 4.338081 5.758490 5.758411 4.337799 20 H 3.879916 4.580839 4.422746 3.654636 2.676759 21 H 3.323927 2.676597 3.654632 4.423037 4.580998 22 O 3.452523 3.351595 5.529446 6.367241 5.781835 23 O 4.284103 5.781992 6.367157 5.529220 3.351235 11 12 13 14 15 11 H 0.000000 12 H 2.468893 0.000000 13 H 4.855004 4.236627 0.000000 14 H 4.236661 4.855087 2.277260 0.000000 15 C 3.032975 3.848919 4.588475 3.984534 0.000000 16 C 3.493613 3.943148 3.265843 2.753830 1.494477 17 C 3.943070 3.493545 2.753737 3.266188 2.304910 18 C 3.848674 3.032969 3.984597 4.588735 2.274020 19 O 3.331423 3.331636 4.907470 4.907541 1.409834 20 H 3.954525 4.740965 3.284717 2.117296 2.263349 21 H 4.740899 3.954336 2.117334 3.285248 3.379625 22 O 4.612580 3.208149 4.631810 5.620208 3.406015 23 O 3.208256 4.612926 5.619889 4.631592 1.217812 16 17 18 19 20 16 C 0.000000 17 C 1.354053 0.000000 18 C 2.304909 1.494477 0.000000 19 O 2.354834 2.354835 1.409834 0.000000 20 H 1.089901 2.222308 3.379624 3.379660 0.000000 21 H 2.222310 1.089901 2.263349 3.379661 2.770033 22 O 3.507003 2.504883 1.217812 2.242953 4.566526 23 O 2.504883 3.507004 3.406015 2.242954 2.920337 21 22 23 21 H 0.000000 22 O 2.920336 0.000000 23 O 4.566528 4.449333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179062 0.8109144 0.6275085 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 463.3767897222 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=899243. SCF Done: E(RAM1) = -0.757869833743E-01 A.U. after 12 cycles Convg = 0.3549D-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=811133. 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 -0.005169746 0.000560557 0.003623744 2 6 -0.002168524 0.000009674 0.001017178 3 6 -0.002168887 -0.000009669 0.001017297 4 6 -0.005169547 -0.000560319 0.003623782 5 6 -0.000514644 -0.000117809 -0.000096962 6 6 -0.000514969 0.000117837 -0.000096676 7 1 -0.000784325 0.000047230 0.000559430 8 1 -0.000238471 0.000002933 -0.000301067 9 1 -0.000238556 -0.000002985 -0.000300979 10 1 -0.000784302 -0.000047206 0.000559438 11 1 0.000072117 0.000011415 -0.000092448 12 1 0.000072048 -0.000011418 -0.000092372 13 1 0.000190539 -0.000039787 0.000169542 14 1 0.000190448 0.000039787 0.000169479 15 6 0.002403538 0.000025920 -0.001426908 16 6 0.004924965 0.000090719 -0.004518632 17 6 0.004924891 -0.000090875 -0.004518403 18 6 0.002403588 -0.000026029 -0.001426842 19 8 0.000763341 -0.000000027 0.001171261 20 1 0.000315313 0.000002006 -0.000255775 21 1 0.000315275 -0.000002003 -0.000255700 22 8 0.000588009 0.000060207 0.000735774 23 8 0.000587899 -0.000060158 0.000735838 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169746 RMS 0.001718463 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.36413 # 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 -1.574763 1.402728 0.440285 2 6 0 -2.520337 0.761139 -0.506115 3 6 0 -2.520335 -0.761272 -0.505936 4 6 0 -1.574660 -1.402635 0.440515 5 6 0 -0.933989 -0.723015 1.410795 6 6 0 -0.934054 0.723313 1.410683 7 1 0 -1.485869 2.497497 0.354082 8 1 0 -3.552264 1.120554 -0.228868 9 1 0 -3.552229 -1.120626 -0.228483 10 1 0 -1.485666 -2.497409 0.354471 11 1 0 -0.327469 -1.233937 2.174838 12 1 0 -0.327600 1.234407 2.174664 13 1 0 -2.331683 1.137541 -1.547952 14 1 0 -2.331802 -1.137919 -1.547705 15 6 0 1.446166 -1.136957 -0.287803 16 6 0 0.367642 -0.676685 -1.214720 17 6 0 0.367700 0.676716 -1.214715 18 6 0 1.446261 1.136886 -0.287789 19 8 0 2.087408 -0.000065 0.245090 20 1 0 -0.236364 -1.384952 -1.781639 21 1 0 -0.236238 1.385042 -1.781633 22 8 0 1.868430 2.224747 0.060403 23 8 0 1.868250 -2.224857 0.060369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483718 0.000000 3 C 2.544078 1.522411 0.000000 4 C 2.805363 2.544079 1.483718 0.000000 5 C 2.423069 2.897198 2.488335 1.346768 0.000000 6 C 1.346768 2.488341 2.897189 2.423068 1.446328 7 H 1.101750 2.196589 3.525524 3.902100 3.434081 8 H 2.106632 1.127350 2.164004 3.274978 3.597583 9 H 3.274895 2.164006 1.127351 2.106625 3.114564 10 H 3.902098 3.525520 2.196591 1.101750 2.137438 11 H 3.393584 3.997062 3.495514 2.142853 1.101213 12 H 2.142852 3.495519 3.997053 3.393585 2.186939 13 H 2.143907 1.123696 2.174138 3.313545 3.764226 14 H 3.313623 2.174138 1.123695 2.143912 3.298294 15 C 4.013243 4.402678 3.990220 3.118721 2.953256 16 C 3.291798 3.303011 2.974885 2.653176 2.930822 17 C 2.653165 2.974895 3.303168 3.291846 3.247606 18 C 3.118870 3.990332 4.402780 4.013173 3.465546 19 O 3.926503 4.730228 4.730197 3.926338 3.318187 20 H 3.807810 3.383666 2.689408 2.594093 3.334138 21 H 2.594009 2.689481 3.383956 3.807946 3.888747 22 O 3.560282 4.660940 5.338380 5.015700 4.285606 23 O 5.015780 5.338237 4.660736 3.560082 3.454233 6 7 8 9 10 6 C 0.000000 7 H 2.137437 0.000000 8 H 3.114635 2.550645 0.000000 9 H 3.597474 4.207142 2.241180 0.000000 10 H 3.434081 4.994906 4.207229 2.550696 0.000000 11 H 2.186939 4.310527 4.660551 4.023415 2.500303 12 H 1.101213 2.500300 4.023479 4.660421 4.310529 13 H 3.298253 2.486486 1.797245 2.886183 4.189012 14 H 3.764298 4.189110 2.886098 1.797244 2.486450 15 C 3.465676 4.713608 5.484901 4.998774 3.295298 16 C 3.247637 3.996507 4.423532 4.066342 3.035152 17 C 2.930777 3.035142 4.066326 4.423679 3.996546 18 C 2.953261 3.295550 4.998899 5.484959 4.713469 19 O 3.318300 4.360964 5.769430 5.769353 4.360682 20 H 3.888762 4.603908 4.436649 3.671120 2.713169 21 H 3.334024 2.713008 3.671112 4.436940 4.604067 22 O 3.454197 3.378160 5.539571 6.376403 5.799585 23 O 4.285786 5.799742 6.376316 5.539346 3.377800 11 12 13 14 15 11 H 0.000000 12 H 2.468343 0.000000 13 H 4.847674 4.228900 0.000000 14 H 4.228935 4.847760 2.275460 0.000000 15 C 3.036410 3.851409 4.586225 3.982511 0.000000 16 C 3.504684 3.952664 3.269375 2.758734 1.494738 17 C 3.952584 3.504618 2.758636 3.269723 2.304704 18 C 3.851162 3.036407 3.982571 4.586489 2.273842 19 O 3.328362 3.328579 4.902806 4.902880 1.409854 20 H 3.960406 4.745702 3.287543 2.122878 2.263616 21 H 4.745633 3.960217 2.122911 3.288075 3.379717 22 O 4.610347 3.205218 4.627069 5.615646 3.405966 23 O 3.205321 4.610694 5.615323 4.626853 1.217746 16 17 18 19 20 16 C 0.000000 17 C 1.353400 0.000000 18 C 2.304704 1.494738 0.000000 19 O 2.355091 2.355092 1.409853 0.000000 20 H 1.089891 2.221884 3.379716 3.380156 0.000000 21 H 2.221886 1.089891 2.263615 3.380156 2.769993 22 O 3.506652 2.504898 1.217746 2.243178 4.566530 23 O 2.504898 3.506653 3.405966 2.243178 2.920246 21 22 23 21 H 0.000000 22 O 2.920244 0.000000 23 O 4.566531 4.449604 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151740 0.8059801 0.6250762 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 462.8627136947 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=899243. SCF Done: E(RAM1) = -0.768718914346E-01 A.U. after 12 cycles Convg = 0.3127D-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=811133. 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 -0.004676363 0.000443160 0.003226563 2 6 -0.002098405 0.000011324 0.000984648 3 6 -0.002098743 -0.000011333 0.000984774 4 6 -0.004676220 -0.000442957 0.003226632 5 6 -0.000656304 -0.000092334 -0.000032168 6 6 -0.000656565 0.000092362 -0.000031936 7 1 -0.000698143 0.000028684 0.000497725 8 1 -0.000218559 0.000003484 -0.000253661 9 1 -0.000218638 -0.000003528 -0.000253584 10 1 -0.000698127 -0.000028663 0.000497737 11 1 0.000041185 0.000009180 -0.000074478 12 1 0.000041128 -0.000009182 -0.000074414 13 1 0.000150533 -0.000035175 0.000162664 14 1 0.000150455 0.000035173 0.000162610 15 6 0.002216742 0.000014317 -0.001280246 16 6 0.004542002 0.000068976 -0.004069818 17 6 0.004541924 -0.000069105 -0.004069593 18 6 0.002216769 -0.000014405 -0.001280150 19 8 0.000805748 -0.000000024 0.000915258 20 1 0.000317215 0.000004369 -0.000267271 21 1 0.000317182 -0.000004367 -0.000267206 22 8 0.000677657 0.000020677 0.000647941 23 8 0.000677528 -0.000020633 0.000647974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676363 RMS 0.001567234 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.62295 # 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 -1.588100 1.403867 0.449337 2 6 0 -2.526426 0.761105 -0.503198 3 6 0 -2.526425 -0.761237 -0.503018 4 6 0 -1.587996 -1.403774 0.449567 5 6 0 -0.936093 -0.723244 1.410891 6 6 0 -0.936159 0.723542 1.410780 7 1 0 -1.509154 2.499969 0.370505 8 1 0 -3.560872 1.121032 -0.236797 9 1 0 -3.560839 -1.121105 -0.236409 10 1 0 -1.508950 -2.499881 0.370895 11 1 0 -0.326331 -1.233691 2.172681 12 1 0 -0.326464 1.234161 2.172508 13 1 0 -2.326690 1.136686 -1.543455 14 1 0 -2.326812 -1.137064 -1.543210 15 6 0 1.452500 -1.136890 -0.291435 16 6 0 0.380658 -0.676403 -1.226343 17 6 0 0.380716 0.676433 -1.226338 18 6 0 1.452595 1.136819 -0.291421 19 8 0 2.089296 -0.000065 0.246929 20 1 0 -0.225416 -1.384785 -1.790916 21 1 0 -0.225291 1.384876 -1.790907 22 8 0 1.870055 2.224816 0.061778 23 8 0 1.869875 -2.224926 0.061744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483550 0.000000 3 C 2.544623 1.522342 0.000000 4 C 2.807640 2.544624 1.483550 0.000000 5 C 2.423695 2.897617 2.488704 1.346195 0.000000 6 C 1.346195 2.488709 2.897609 2.423694 1.446786 7 H 1.101766 2.195871 3.526096 3.905340 3.435100 8 H 2.107749 1.127207 2.164230 3.276886 3.606341 9 H 3.276802 2.164232 1.127208 2.107742 3.124289 10 H 3.905338 3.526092 2.195874 1.101766 2.136865 11 H 3.393919 3.997494 3.496139 2.142393 1.101222 12 H 2.142392 3.496143 3.997484 3.393920 2.187040 13 H 2.141990 1.123874 2.173596 3.312363 3.757827 14 H 3.312441 2.173595 1.123873 2.141995 3.291209 15 C 4.031059 4.413511 4.002215 3.140848 2.962161 16 C 3.318348 3.322726 2.996920 2.685766 2.948056 17 C 2.685755 2.996928 3.322884 3.318395 3.263137 18 C 3.140997 4.002327 4.413614 4.030988 3.473260 19 O 3.941476 4.737822 4.737793 3.941311 3.321261 20 H 3.827822 3.399663 2.709638 2.622355 3.345783 21 H 2.622270 2.709706 3.399952 3.827957 3.898836 22 O 3.575331 4.668050 5.344581 5.027440 4.287847 23 O 5.027519 5.344436 4.667847 3.575132 3.456690 6 7 8 9 10 6 C 0.000000 7 H 2.136865 0.000000 8 H 3.124360 2.545551 0.000000 9 H 3.606231 4.205941 2.242137 0.000000 10 H 3.435099 4.999850 4.206029 2.545602 0.000000 11 H 2.187040 4.311279 4.670392 4.034654 2.499651 12 H 1.101222 2.499648 4.034717 4.670262 4.311282 13 H 3.291166 2.488001 1.797445 2.886021 4.190234 14 H 3.757902 4.190332 2.885935 1.797444 2.487964 15 C 3.473390 4.736698 5.498645 5.013666 3.326652 16 C 3.263169 4.026246 4.443606 4.088169 3.073575 17 C 2.948011 3.073565 4.088151 4.443755 4.026284 18 C 2.962167 3.326903 5.013790 5.498706 4.736560 19 O 3.321375 4.383410 5.780592 5.780516 4.383129 20 H 3.898853 4.627207 4.451929 3.689318 2.750332 21 H 3.345668 2.750171 3.689305 4.452222 4.627365 22 O 3.456655 3.404420 5.549996 6.385821 5.816871 23 O 4.288028 5.817027 6.385732 5.549772 3.404061 11 12 13 14 15 11 H 0.000000 12 H 2.467853 0.000000 13 H 4.840433 4.221231 0.000000 14 H 4.221268 4.840523 2.273751 0.000000 15 C 3.040638 3.854558 4.584646 3.981223 0.000000 16 C 3.516215 3.962634 3.273772 2.764599 1.494974 17 C 3.962552 3.516151 2.764497 3.274124 2.304540 18 C 3.854309 3.040638 3.981279 4.584914 2.273708 19 O 3.326501 3.326720 4.898837 4.898915 1.409863 20 H 3.967759 4.751613 3.291566 2.130396 2.263912 21 H 4.751540 3.967570 2.130424 3.292100 3.379748 22 O 4.608828 3.203323 4.623144 5.611765 3.405903 23 O 3.203423 4.609177 5.611440 4.622932 1.217686 16 17 18 19 20 16 C 0.000000 17 C 1.352836 0.000000 18 C 2.304539 1.494974 0.000000 19 O 2.355293 2.355294 1.409863 0.000000 20 H 1.089896 2.221434 3.379747 3.380554 0.000000 21 H 2.221435 1.089896 2.263911 3.380554 2.769661 22 O 3.506370 2.504967 1.217686 2.243311 4.566474 23 O 2.504967 3.506371 3.405903 2.243311 2.920347 21 22 23 21 H 0.000000 22 O 2.920345 0.000000 23 O 4.566476 4.449741 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125106 0.8009011 0.6225617 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 462.3392253677 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=899243. SCF Done: E(RAM1) = -0.778628926810E-01 A.U. after 12 cycles Convg = 0.2498D-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=811133. 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= 56 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 -0.004246533 0.000351836 0.002888237 2 6 -0.002019905 0.000012428 0.000950726 3 6 -0.002020214 -0.000012447 0.000950853 4 6 -0.004246439 -0.000351663 0.002888337 5 6 -0.000786880 -0.000073043 0.000041764 6 6 -0.000787089 0.000073074 0.000041950 7 1 -0.000621613 0.000015443 0.000442791 8 1 -0.000201265 0.000003772 -0.000213884 9 1 -0.000201337 -0.000003810 -0.000213817 10 1 -0.000621603 -0.000015424 0.000442805 11 1 0.000014572 0.000007672 -0.000057473 12 1 0.000014526 -0.000007673 -0.000057421 13 1 0.000117507 -0.000031242 0.000155230 14 1 0.000117439 0.000031238 0.000155183 15 6 0.002054168 0.000006660 -0.001158551 16 6 0.004209718 0.000052378 -0.003691424 17 6 0.004209640 -0.000052488 -0.003691209 18 6 0.002054182 -0.000006731 -0.001158437 19 8 0.000839610 -0.000000020 0.000705988 20 1 0.000316937 0.000005602 -0.000273329 21 1 0.000316908 -0.000005602 -0.000273274 22 8 0.000743904 -0.000008947 0.000562477 23 8 0.000743766 0.000008985 0.000562479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246533 RMS 0.001438392 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88176 # 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 -1.601305 1.404850 0.458173 2 6 0 -2.532792 0.761076 -0.500138 3 6 0 -2.532792 -0.761209 -0.499957 4 6 0 -1.601201 -1.404757 0.458403 5 6 0 -0.938785 -0.723433 1.411243 6 6 0 -0.938851 0.723731 1.411133 7 1 0 -1.531742 2.502084 0.386415 8 1 0 -3.569502 1.121523 -0.244059 9 1 0 -3.569472 -1.121598 -0.243669 10 1 0 -1.531538 -2.501995 0.386806 11 1 0 -0.326076 -1.233466 2.170952 12 1 0 -0.326211 1.233936 2.170781 13 1 0 -2.322408 1.135874 -1.538765 14 1 0 -2.322533 -1.136252 -1.538521 15 6 0 1.458905 -1.136839 -0.295027 16 6 0 0.393811 -0.676159 -1.237864 17 6 0 0.393869 0.676189 -1.237858 18 6 0 1.459000 1.136768 -0.295012 19 8 0 2.091416 -0.000065 0.248471 20 1 0 -0.213509 -1.384516 -1.801158 21 1 0 -0.213386 1.384606 -1.801148 22 8 0 1.871956 2.224827 0.063068 23 8 0 1.871776 -2.224937 0.063035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483399 0.000000 3 C 2.545092 1.522285 0.000000 4 C 2.809607 2.545092 1.483398 0.000000 5 C 2.424225 2.897931 2.488970 1.345697 0.000000 6 C 1.345697 2.488975 2.897923 2.424224 1.447164 7 H 1.101776 2.195264 3.526590 3.908121 3.435961 8 H 2.108840 1.127061 2.164471 3.278682 3.614494 9 H 3.278597 2.164473 1.127062 2.108833 3.133334 10 H 3.908119 3.526587 2.195266 1.101776 2.136378 11 H 3.394191 3.997814 3.496624 2.141987 1.101228 12 H 2.141986 3.496628 3.997806 3.394192 2.187107 13 H 2.140116 1.124047 2.173087 3.311136 3.751531 14 H 3.311216 2.173086 1.124046 2.140121 3.284248 15 C 4.048750 4.424680 4.014565 3.162860 2.971730 16 C 3.344791 3.342886 3.019394 2.718133 2.965774 17 C 2.718121 3.019400 3.343045 3.344837 3.279122 18 C 3.163008 4.014676 4.424784 4.048680 3.481526 19 O 3.956507 4.745846 4.745817 3.956343 3.325269 20 H 3.848521 3.416913 2.731429 2.651738 3.358955 21 H 2.651652 2.731495 3.417201 3.848655 3.910178 22 O 3.590545 4.675636 5.351188 5.039145 4.290696 23 O 5.039224 5.351042 4.675433 3.590345 3.459975 6 7 8 9 10 6 C 0.000000 7 H 2.136377 0.000000 8 H 3.133405 2.540849 0.000000 9 H 3.614384 4.204809 2.243121 0.000000 10 H 3.435961 5.004079 4.204899 2.540899 0.000000 11 H 2.187107 4.311906 4.679537 4.045062 2.499096 12 H 1.101228 2.499093 4.045124 4.679407 4.311909 13 H 3.284203 2.489578 1.797697 2.885935 4.191347 14 H 3.751608 4.191445 2.885847 1.797696 2.489540 15 C 3.481656 4.759211 5.512502 5.028662 3.357275 16 C 3.279156 4.055523 4.463985 4.110286 3.111301 17 C 2.965729 3.111291 4.110264 4.464137 4.055561 18 C 2.971736 3.357524 5.028783 5.512565 4.759074 19 O 3.325384 4.405344 5.791938 5.791864 4.405063 20 H 3.910197 4.650685 4.468499 3.709094 2.788036 21 H 3.358840 2.787876 3.709078 4.468793 4.650842 22 O 3.459942 3.430246 5.560672 6.395450 5.833645 23 O 4.290878 5.833801 6.395359 5.560449 3.429888 11 12 13 14 15 11 H 0.000000 12 H 2.467402 0.000000 13 H 4.833333 4.213686 0.000000 14 H 4.213725 4.833426 2.272126 0.000000 15 C 3.045742 3.858422 4.583714 3.980646 0.000000 16 C 3.528293 3.973129 3.279001 2.771390 1.495190 17 C 3.973045 3.528231 2.771284 3.279356 2.304409 18 C 3.858171 3.045744 3.980699 4.583985 2.273607 19 O 3.325880 3.326102 4.895550 4.895631 1.409863 20 H 3.976575 4.758707 3.296766 2.139765 2.264232 21 H 4.758632 3.976387 2.139787 3.297302 3.379740 22 O 4.608070 3.202539 4.619997 5.608535 3.405824 23 O 3.202636 4.608421 5.608207 4.619787 1.217632 16 17 18 19 20 16 C 0.000000 17 C 1.352348 0.000000 18 C 2.304409 1.495190 0.000000 19 O 2.355453 2.355453 1.409863 0.000000 20 H 1.089912 2.220973 3.379738 3.380882 0.000000 21 H 2.220975 1.089912 2.264231 3.380882 2.769122 22 O 3.506145 2.505081 1.217632 2.243364 4.566384 23 O 2.505081 3.506146 3.405824 2.243364 2.920606 21 22 23 21 H 0.000000 22 O 2.920603 0.000000 23 O 4.566385 4.449764 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2098962 0.7956922 0.6199726 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 461.8066597101 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=899243. SCF Done: E(RAM1) = -0.787737518422E-01 A.U. after 12 cycles Convg = 0.2904D-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=811133. 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=8.73D-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 -0.003871565 0.000279658 0.002599692 2 6 -0.001935715 0.000012919 0.000915088 3 6 -0.001935998 -0.000012946 0.000915213 4 6 -0.003871508 -0.000279507 0.002599813 5 6 -0.000904141 -0.000057971 0.000122476 6 6 -0.000904302 0.000058007 0.000122618 7 1 -0.000554368 0.000006243 0.000394410 8 1 -0.000186077 0.000003915 -0.000180746 9 1 -0.000186143 -0.000003947 -0.000180687 10 1 -0.000554362 -0.000006225 0.000394426 11 1 -0.000008527 0.000006549 -0.000041177 12 1 -0.000008564 -0.000006548 -0.000041135 13 1 0.000090474 -0.000027851 0.000147492 14 1 0.000090414 0.000027845 0.000147451 15 6 0.001913552 0.000001751 -0.001059303 16 6 0.003921112 0.000039556 -0.003372124 17 6 0.003921039 -0.000039651 -0.003371928 18 6 0.001913558 -0.000001809 -0.001059186 19 8 0.000862293 -0.000000019 0.000537917 20 1 0.000315065 0.000006181 -0.000275098 21 1 0.000315038 -0.000006182 -0.000275051 22 8 0.000789432 -0.000029879 0.000479935 23 8 0.000789294 0.000029910 0.000479905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921112 RMS 0.001328462 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.14058 # 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 -1.614349 1.405693 0.466796 2 6 0 -2.539379 0.761053 -0.496959 3 6 0 -2.539380 -0.761186 -0.496778 4 6 0 -1.614244 -1.405600 0.467027 5 6 0 -0.942084 -0.723588 1.411907 6 6 0 -0.942151 0.723886 1.411797 7 1 0 -1.553563 2.503872 0.401763 8 1 0 -3.578124 1.122021 -0.250688 9 1 0 -3.578095 -1.122097 -0.250296 10 1 0 -1.553358 -2.503783 0.402155 11 1 0 -0.326727 -1.233256 2.169722 12 1 0 -0.326864 1.233726 2.169553 13 1 0 -2.318795 1.135101 -1.533920 14 1 0 -2.318922 -1.135480 -1.533676 15 6 0 1.465375 -1.136800 -0.298593 16 6 0 0.407086 -0.675947 -1.249291 17 6 0 0.407144 0.675977 -1.249284 18 6 0 1.465470 1.136729 -0.298578 19 8 0 2.093751 -0.000065 0.249743 20 1 0 -0.200719 -1.384179 -1.812265 21 1 0 -0.200597 1.384269 -1.812253 22 8 0 1.874105 2.224791 0.064249 23 8 0 1.873925 -2.224901 0.064216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483262 0.000000 3 C 2.545491 1.522240 0.000000 4 C 2.811293 2.545492 1.483262 0.000000 5 C 2.424668 2.898151 2.489145 1.345264 0.000000 6 C 1.345264 2.489150 2.898144 2.424667 1.447475 7 H 1.101781 2.194756 3.527013 3.910488 3.436684 8 H 2.109898 1.126915 2.164722 3.280367 3.622044 9 H 3.280282 2.164724 1.126916 2.109890 3.141700 10 H 3.910486 3.527010 2.194758 1.101781 2.135965 11 H 3.394404 3.998035 3.496985 2.141629 1.101231 12 H 2.141628 3.496989 3.998028 3.394405 2.187145 13 H 2.138301 1.124214 2.172608 3.309886 3.745391 14 H 3.309966 2.172607 1.124213 2.138306 3.277468 15 C 4.066299 4.436130 4.027211 3.184726 2.982015 16 C 3.371110 3.363426 3.042237 2.750258 2.984042 17 C 2.750245 3.042241 3.363586 3.371157 3.295624 18 C 3.184874 4.027319 4.436236 4.066230 3.490394 19 O 3.971558 4.754236 4.754209 3.971394 3.330226 20 H 3.869865 3.435314 2.754625 2.682105 3.373616 21 H 2.682018 2.754687 3.435602 3.869998 3.922763 22 O 3.605867 4.683624 5.358140 5.050797 4.294187 23 O 5.050875 5.357993 4.683421 3.605667 3.464118 6 7 8 9 10 6 C 0.000000 7 H 2.135964 0.000000 8 H 3.141770 2.536543 0.000000 9 H 3.621934 4.203756 2.244118 0.000000 10 H 3.436684 5.007655 4.203848 2.536594 0.000000 11 H 2.187145 4.312416 4.687995 4.054657 2.498631 12 H 1.101231 2.498629 4.054718 4.687865 4.312419 13 H 3.277422 2.491181 1.797989 2.885909 4.192345 14 H 3.745471 4.192444 2.885821 1.797988 2.491141 15 C 3.490525 4.781107 5.526432 5.043723 3.387099 16 C 3.295658 4.084284 4.484618 4.132640 3.148269 17 C 2.983998 3.148258 4.132615 4.484772 4.084323 18 C 2.982022 3.387347 5.043842 5.526497 4.780970 19 O 3.330341 4.426704 5.803419 5.803347 4.426425 20 H 3.922784 4.674297 4.486249 3.730296 2.826093 21 H 3.373500 2.825933 3.730275 4.486544 4.674453 22 O 3.464087 3.455534 5.571543 6.405239 5.849880 23 O 4.294369 5.850035 6.405146 5.571321 3.455177 11 12 13 14 15 11 H 0.000000 12 H 2.466982 0.000000 13 H 4.826429 4.206332 0.000000 14 H 4.206372 4.826525 2.270581 0.000000 15 C 3.051805 3.863063 4.583395 3.980746 0.000000 16 C 3.541007 3.984223 3.285018 2.779059 1.495389 17 C 3.984137 3.540946 2.778949 3.285376 2.304307 18 C 3.862810 3.051809 3.980795 4.583669 2.273529 19 O 3.326529 3.326753 4.892915 4.892999 1.409856 20 H 3.986839 4.766992 3.303104 2.150871 2.264568 21 H 4.766915 3.986651 2.150888 3.303641 3.379707 22 O 4.608120 3.202933 4.617573 5.605914 3.405732 23 O 3.203028 4.608472 5.605582 4.617366 1.217582 16 17 18 19 20 16 C 0.000000 17 C 1.351925 0.000000 18 C 2.304306 1.495389 0.000000 19 O 2.355580 2.355580 1.409856 0.000000 20 H 1.089935 2.220515 3.379706 3.381160 0.000000 21 H 2.220517 1.089936 2.264567 3.381159 2.768448 22 O 3.505969 2.505229 1.217582 2.243354 4.566275 23 O 2.505229 3.505970 3.405732 2.243354 2.920983 21 22 23 21 H 0.000000 22 O 2.920980 0.000000 23 O 4.566277 4.449692 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073113 0.7903707 0.6173188 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 461.2655767737 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=899243. SCF Done: E(RAM1) = -0.796160842381E-01 A.U. after 12 cycles Convg = 0.2858D-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=811133. 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=1.04D-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 -0.003543313 0.000222008 0.002352704 2 6 -0.001847868 0.000012895 0.000877958 3 6 -0.001848128 -0.000012926 0.000878080 4 6 -0.003543284 -0.000221873 0.002352837 5 6 -0.001007408 -0.000045861 0.000207128 6 6 -0.001007528 0.000045904 0.000207232 7 1 -0.000495541 0.000000061 0.000351990 8 1 -0.000172567 0.000003949 -0.000153199 9 1 -0.000172627 -0.000003977 -0.000153147 10 1 -0.000495538 -0.000000044 0.000352008 11 1 -0.000028680 0.000005635 -0.000025540 12 1 -0.000028709 -0.000005633 -0.000025506 13 1 0.000068454 -0.000024875 0.000139645 14 1 0.000068401 0.000024869 0.000139610 15 6 0.001791549 -0.000001281 -0.000978777 16 6 0.003669552 0.000029556 -0.003101776 17 6 0.003669485 -0.000029641 -0.003101600 18 6 0.001791548 0.000001232 -0.000978658 19 8 0.000873159 -0.000000017 0.000404630 20 1 0.000311936 0.000006420 -0.000273498 21 1 0.000311914 -0.000006422 -0.000273459 22 8 0.000817663 -0.000043617 0.000400698 23 8 0.000817529 0.000043642 0.000400642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669552 RMS 0.001234238 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.39939 # 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 -1.627204 1.406411 0.475213 2 6 0 -2.546133 0.761035 -0.493685 3 6 0 -2.546134 -0.761168 -0.493504 4 6 0 -1.627100 -1.406317 0.475444 5 6 0 -0.946001 -0.723716 1.412931 6 6 0 -0.946068 0.724014 1.412821 7 1 0 -1.574573 2.505368 0.416518 8 1 0 -3.586705 1.122519 -0.256722 9 1 0 -3.586678 -1.122596 -0.256328 10 1 0 -1.574368 -2.505278 0.416911 11 1 0 -0.328302 -1.233059 2.169058 12 1 0 -0.328440 1.233529 2.168890 13 1 0 -2.315804 1.134369 -1.528958 14 1 0 -2.315933 -1.134748 -1.528716 15 6 0 1.471905 -1.136770 -0.302149 16 6 0 0.420470 -0.675764 -1.260634 17 6 0 0.420527 0.675793 -1.260627 18 6 0 1.472000 1.136699 -0.302134 19 8 0 2.096273 -0.000065 0.250775 20 1 0 -0.187126 -1.383804 -1.824128 21 1 0 -0.187005 1.383894 -1.824114 22 8 0 1.876473 2.224719 0.065300 23 8 0 1.876292 -2.224829 0.065266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483140 0.000000 3 C 2.545829 1.522202 0.000000 4 C 2.812728 2.545829 1.483139 0.000000 5 C 2.425035 2.898291 2.489242 1.344887 0.000000 6 C 1.344887 2.489246 2.898284 2.425034 1.447729 7 H 1.101781 2.194333 3.527368 3.912482 3.437284 8 H 2.110916 1.126771 2.164978 3.281940 3.629000 9 H 3.281854 2.164980 1.126771 2.110908 3.149398 10 H 3.912480 3.527366 2.194335 1.101781 2.135618 11 H 3.394564 3.998173 3.497241 2.141313 1.101231 12 H 2.141312 3.497245 3.998165 3.394564 2.187159 13 H 2.136558 1.124376 2.172160 3.308630 3.739459 14 H 3.308711 2.172159 1.124375 2.136563 3.270925 15 C 4.083692 4.447806 4.040091 3.206422 2.993056 16 C 3.397291 3.384277 3.065375 2.782125 3.002914 17 C 2.782112 3.065377 3.384437 3.397337 3.312693 18 C 3.206568 4.040199 4.447912 4.083623 3.499902 19 O 3.986582 4.762922 4.762896 3.986418 3.336121 20 H 3.891799 3.454754 2.779057 2.713312 3.389714 21 H 2.713225 2.779115 3.455041 3.891931 3.936567 22 O 3.621245 4.691938 5.365374 5.062378 4.298341 23 O 5.062455 5.365226 4.691736 3.621045 3.469132 6 7 8 9 10 6 C 0.000000 7 H 2.135617 0.000000 8 H 3.149467 2.532627 0.000000 9 H 3.628891 4.202786 2.245115 0.000000 10 H 3.437284 5.010646 4.202879 2.532677 0.000000 11 H 2.187159 4.312821 4.695780 4.063461 2.498247 12 H 1.101231 2.498245 4.063522 4.695649 4.312823 13 H 3.270877 2.492777 1.798309 2.885932 4.193229 14 H 3.739541 4.193328 2.885842 1.798308 2.492737 15 C 3.500033 4.802362 5.540395 5.058810 3.416086 16 C 3.312728 4.112497 4.505453 4.155180 3.184440 17 C 3.002870 3.184428 4.155153 4.505609 4.112536 18 C 2.993064 3.416332 5.058928 5.540463 4.802226 19 O 3.336237 4.447446 5.814979 5.814909 4.447167 20 H 3.936589 4.697996 4.505058 3.752756 2.864333 21 H 3.389597 2.864172 3.752731 4.505355 4.698152 22 O 3.469102 3.480207 5.582549 6.415137 5.865561 23 O 4.298522 5.865715 6.415041 5.582328 3.479851 11 12 13 14 15 11 H 0.000000 12 H 2.466588 0.000000 13 H 4.819772 4.199230 0.000000 14 H 4.199271 4.819871 2.269118 0.000000 15 C 3.058902 3.868539 4.583653 3.981481 0.000000 16 C 3.554437 3.995985 3.291773 2.787550 1.495572 17 C 3.995897 3.554378 2.787436 3.292134 2.304226 18 C 3.868285 3.058908 3.981527 4.583930 2.273469 19 O 3.328460 3.328686 4.890891 4.890977 1.409843 20 H 3.998523 4.776463 3.310527 2.163589 2.264913 21 H 4.776383 3.998337 2.163600 3.311066 3.379661 22 O 4.609020 3.204558 4.615811 5.603854 3.405628 23 O 3.204650 4.609373 5.603520 4.615605 1.217536 16 17 18 19 20 16 C 0.000000 17 C 1.351557 0.000000 18 C 2.304226 1.495572 0.000000 19 O 2.355683 2.355683 1.409843 0.000000 20 H 1.089963 2.220072 3.379660 3.381400 0.000000 21 H 2.220073 1.089964 2.264912 3.381400 2.767699 22 O 3.505830 2.505400 1.217536 2.243296 4.566160 23 O 2.505401 3.505831 3.405628 2.243296 2.921443 21 22 23 21 H 0.000000 22 O 2.921440 0.000000 23 O 4.566162 4.449548 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047376 0.7849554 0.6146105 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 460.7167204737 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=899243. SCF Done: E(RAM1) = -0.803995225042E-01 A.U. after 12 cycles Convg = 0.2888D-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=811133. 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 -0.003254456 0.000175739 0.002140045 2 6 -0.001758006 0.000012486 0.000839821 3 6 -0.001758245 -0.000012520 0.000839940 4 6 -0.003254449 -0.000175617 0.002140187 5 6 -0.001096929 -0.000035931 0.000292892 6 6 -0.001097018 0.000035981 0.000292967 7 1 -0.000444074 -0.000003900 0.000314789 8 1 -0.000160407 0.000003895 -0.000130258 9 1 -0.000160462 -0.000003919 -0.000130212 10 1 -0.000444074 0.000003915 0.000314808 11 1 -0.000046298 0.000004845 -0.000010619 12 1 -0.000046320 -0.000004842 -0.000010593 13 1 0.000050556 -0.000022228 0.000131839 14 1 0.000050509 0.000022221 0.000131807 15 6 0.001684732 -0.000003036 -0.000913207 16 6 0.003448907 0.000021703 -0.002871410 17 6 0.003448847 -0.000021783 -0.002871254 18 6 0.001684726 0.000002994 -0.000913092 19 8 0.000872828 -0.000000016 0.000299870 20 1 0.000307744 0.000006508 -0.000269288 21 1 0.000307723 -0.000006512 -0.000269256 22 8 0.000832144 -0.000051716 0.000325152 23 8 0.000832020 0.000051732 0.000325073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448907 RMS 0.001152904 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.65821 # 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 -1.639849 1.407016 0.483428 2 6 0 -2.552999 0.761019 -0.490341 3 6 0 -2.553001 -0.761153 -0.490160 4 6 0 -1.639745 -1.406921 0.483659 5 6 0 -0.950531 -0.723819 1.414356 6 6 0 -0.950599 0.724118 1.414247 7 1 0 -1.594746 2.506604 0.430663 8 1 0 -3.595213 1.123010 -0.262204 9 1 0 -3.595188 -1.123087 -0.261807 10 1 0 -1.594541 -2.506513 0.431057 11 1 0 -0.330807 -1.232876 2.169014 12 1 0 -0.330945 1.233346 2.168846 13 1 0 -2.313383 1.133679 -1.523918 14 1 0 -2.313515 -1.134058 -1.523676 15 6 0 1.478489 -1.136746 -0.305711 16 6 0 0.433947 -0.675604 -1.271901 17 6 0 0.434004 0.675633 -1.271893 18 6 0 1.478584 1.136674 -0.305695 19 8 0 2.098953 -0.000065 0.251597 20 1 0 -0.172816 -1.383415 -1.836638 21 1 0 -0.172695 1.383505 -1.836622 22 8 0 1.879031 2.224621 0.066199 23 8 0 1.878850 -2.224731 0.066165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483030 0.000000 3 C 2.546109 1.522172 0.000000 4 C 2.813937 2.546110 1.483030 0.000000 5 C 2.425334 2.898365 2.489274 1.344559 0.000000 6 C 1.344559 2.489278 2.898359 2.425334 1.447937 7 H 1.101777 2.193983 3.527662 3.914143 3.437775 8 H 2.111888 1.126629 2.165234 3.283400 3.635378 9 H 3.283314 2.165236 1.126630 2.111881 3.156446 10 H 3.914142 3.527660 2.193985 1.101777 2.135327 11 H 3.394675 3.998240 3.497410 2.141035 1.101229 12 H 2.141034 3.497412 3.998234 3.394676 2.187153 13 H 2.134900 1.124531 2.171741 3.307386 3.733781 14 H 3.307469 2.171740 1.124531 2.134905 3.264668 15 C 4.100914 4.459652 4.053148 3.227923 3.004876 16 C 3.423319 3.405373 3.088738 2.813720 3.022431 17 C 2.813706 3.088738 3.405534 3.423366 3.330367 18 C 3.228068 4.053254 4.459759 4.100845 3.510073 19 O 4.001533 4.771831 4.771806 4.001370 3.342931 20 H 3.914255 3.475109 2.804549 2.745216 3.407179 21 H 2.745128 2.804604 3.475396 3.914387 3.951545 22 O 3.636630 4.700506 5.372829 5.073870 4.303168 23 O 5.073947 5.372680 4.700305 3.636430 3.475019 6 7 8 9 10 6 C 0.000000 7 H 2.135326 0.000000 8 H 3.156515 2.529084 0.000000 9 H 3.635269 4.201898 2.246097 0.000000 10 H 3.437775 5.013117 4.201992 2.529134 0.000000 11 H 2.187153 4.313133 4.702910 4.071502 2.497933 12 H 1.101229 2.497931 4.071563 4.702780 4.313135 13 H 3.264618 2.494343 1.798645 2.885990 4.194003 14 H 3.733865 4.194102 2.885900 1.798644 2.494302 15 C 3.510205 4.822968 5.554353 5.073886 3.444213 16 C 3.330402 4.140141 4.526437 4.177854 3.219792 17 C 3.022387 3.219780 4.177823 4.526595 4.140180 18 C 3.004885 3.444457 5.074001 5.554423 4.822832 19 O 3.343047 4.467535 5.826561 5.826492 4.467257 20 H 3.951568 4.721736 4.524799 3.776307 2.902601 21 H 3.407063 2.902441 3.776278 4.525098 4.721891 22 O 3.474989 3.504208 5.593634 6.425093 5.880685 23 O 4.303349 5.880838 6.424995 5.593414 3.503854 11 12 13 14 15 11 H 0.000000 12 H 2.466222 0.000000 13 H 4.813411 4.192434 0.000000 14 H 4.192476 4.813513 2.267737 0.000000 15 C 3.067092 3.874896 4.584446 3.982806 0.000000 16 C 3.568655 4.008478 3.299218 2.796805 1.495742 17 C 4.008389 3.568597 2.796687 3.299581 2.304164 18 C 3.874641 3.067099 3.982849 4.584726 2.273420 19 O 3.331672 3.331900 4.889431 4.889520 1.409826 20 H 4.011591 4.787102 3.318973 2.177778 2.265257 21 H 4.787021 4.011405 2.177784 3.319513 3.379610 22 O 4.610802 3.207452 4.614647 5.602310 3.405516 23 O 3.207543 4.611156 5.601972 4.614443 1.217494 16 17 18 19 20 16 C 0.000000 17 C 1.351236 0.000000 18 C 2.304164 1.495742 0.000000 19 O 2.355767 2.355768 1.409826 0.000000 20 H 1.089994 2.219650 3.379609 3.381614 0.000000 21 H 2.219652 1.089994 2.265256 3.381613 2.766920 22 O 3.505721 2.505585 1.217494 2.243205 4.566048 23 O 2.505586 3.505722 3.405516 2.243205 2.921952 21 22 23 21 H 0.000000 22 O 2.921949 0.000000 23 O 4.566049 4.449352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021596 0.7794652 0.6118580 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 460.1609700279 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=899243. SCF Done: E(RAM1) = -0.811319623390E-01 A.U. after 12 cycles Convg = 0.2853D-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=811133. 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 -0.002998634 0.000138584 0.001955559 2 6 -0.001667520 0.000011833 0.000801221 3 6 -0.001667743 -0.000011867 0.000801335 4 6 -0.002998641 -0.000138471 0.001955702 5 6 -0.001173427 -0.000027686 0.000377235 6 6 -0.001173491 0.000027744 0.000377284 7 1 -0.000398928 -0.000006238 0.000282068 8 1 -0.000149349 0.000003759 -0.000111068 9 1 -0.000149400 -0.000003780 -0.000111026 10 1 -0.000398929 0.000006252 0.000282087 11 1 -0.000061705 0.000004150 0.000003486 12 1 -0.000061722 -0.000004145 0.000003505 13 1 0.000036011 -0.000019841 0.000124170 14 1 0.000035968 0.000019834 0.000124143 15 6 0.001590115 -0.000003936 -0.000859275 16 6 0.003253672 0.000015517 -0.002673263 17 6 0.003253621 -0.000015594 -0.002673130 18 6 0.001590107 0.000003899 -0.000859169 19 8 0.000862623 -0.000000016 0.000218005 20 1 0.000302590 0.000006542 -0.000263081 21 1 0.000302573 -0.000006546 -0.000263055 22 8 0.000836158 -0.000055612 0.000253683 23 8 0.000836048 0.000055620 0.000253586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253672 RMS 0.001082073 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 4.91703 # 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 -1.652266 1.407520 0.491446 2 6 0 -2.559928 0.761007 -0.486950 3 6 0 -2.559932 -0.761140 -0.486768 4 6 0 -1.652161 -1.407425 0.491678 5 6 0 -0.955667 -0.723904 1.416214 6 6 0 -0.955735 0.724202 1.416105 7 1 0 -1.614070 2.507613 0.444188 8 1 0 -3.603620 1.123488 -0.267174 9 1 0 -3.603598 -1.123566 -0.266775 10 1 0 -1.613865 -2.507521 0.444583 11 1 0 -0.334239 -1.232705 2.169633 12 1 0 -0.334378 1.233176 2.169467 13 1 0 -2.311484 1.133030 -1.518831 14 1 0 -2.311618 -1.133410 -1.518590 15 6 0 1.485120 -1.136726 -0.309289 16 6 0 0.447505 -0.675464 -1.283099 17 6 0 0.447562 0.675493 -1.283090 18 6 0 1.485215 1.136654 -0.309273 19 8 0 2.101758 -0.000065 0.252238 20 1 0 -0.157875 -1.383029 -1.849685 21 1 0 -0.157755 1.383118 -1.849669 22 8 0 1.881752 2.224506 0.066933 23 8 0 1.881571 -2.224616 0.066898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482932 0.000000 3 C 2.546339 1.522147 0.000000 4 C 2.814944 2.546340 1.482932 0.000000 5 C 2.425574 2.898387 2.489255 1.344274 0.000000 6 C 1.344274 2.489259 2.898381 2.425574 1.448106 7 H 1.101770 2.193695 3.527900 3.915510 3.438172 8 H 2.112809 1.126493 2.165486 3.284747 3.641196 9 H 3.284660 2.165488 1.126494 2.112802 3.162866 10 H 3.915509 3.527898 2.193696 1.101770 2.135084 11 H 3.394745 3.998252 3.497506 2.140790 1.101223 12 H 2.140789 3.497509 3.998246 3.394746 2.187133 13 H 2.133337 1.124680 2.171350 3.306170 3.728395 14 H 3.306254 2.171349 1.124679 2.133342 3.258739 15 C 4.117954 4.471618 4.066326 3.249209 3.017487 16 C 3.449184 3.426654 3.112260 2.845031 3.042619 17 C 2.845017 3.112258 3.426815 3.449230 3.348673 18 C 3.249354 4.066431 4.471726 4.117886 3.520921 19 O 4.016368 4.780894 4.780870 4.016205 3.350616 20 H 3.937164 3.496255 2.830931 2.777674 3.425933 21 H 2.777584 2.830983 3.496541 3.937294 3.967644 22 O 3.651981 4.709262 5.380448 5.085261 4.308669 23 O 5.085337 5.380298 4.709061 3.651781 3.481768 6 7 8 9 10 6 C 0.000000 7 H 2.135083 0.000000 8 H 3.162935 2.525895 0.000000 9 H 3.641087 4.201089 2.247054 0.000000 10 H 3.438172 5.015134 4.201184 2.525945 0.000000 11 H 2.187133 4.313364 4.709409 4.078812 2.497678 12 H 1.101223 2.497677 4.078872 4.709279 4.313366 13 H 3.258687 2.495857 1.798987 2.886075 4.194673 14 H 3.728482 4.194773 2.885983 1.798986 2.495815 15 C 3.521052 4.842923 5.568269 5.088913 3.471471 16 C 3.348709 4.167204 4.547521 4.200613 3.254315 17 C 3.042576 3.254302 4.200579 4.547682 4.167243 18 C 3.017495 3.471714 5.089026 5.568340 4.842789 19 O 3.350733 4.486944 5.838108 5.838040 4.486667 20 H 3.967668 4.745466 4.545342 3.800781 2.940758 21 H 3.425817 2.940598 3.800748 4.545641 4.745622 22 O 3.481740 3.527498 5.604747 6.435062 5.895256 23 O 4.308850 5.895408 6.434961 5.604527 3.527145 11 12 13 14 15 11 H 0.000000 12 H 2.465881 0.000000 13 H 4.807387 4.185991 0.000000 14 H 4.186034 4.807492 2.266440 0.000000 15 C 3.076416 3.882170 4.585737 3.984676 0.000000 16 C 3.583714 4.021749 3.307301 2.806766 1.495898 17 C 4.021658 3.583657 2.806644 3.307668 2.304116 18 C 3.881913 3.076424 3.984716 4.586020 2.273379 19 O 3.336148 3.336377 4.888486 4.888578 1.409806 20 H 4.025994 4.798882 3.328371 2.193295 2.265594 21 H 4.798799 4.025808 2.193296 3.328912 3.379559 22 O 4.613489 3.211639 4.614022 5.601236 3.405399 23 O 3.211728 4.613844 5.600896 4.613820 1.217455 16 17 18 19 20 16 C 0.000000 17 C 1.350957 0.000000 18 C 2.304116 1.495899 0.000000 19 O 2.355839 2.355839 1.409805 0.000000 20 H 1.090024 2.219256 3.379558 3.381806 0.000000 21 H 2.219257 1.090025 2.265593 3.381805 2.766147 22 O 3.505635 2.505775 1.217455 2.243092 4.565941 23 O 2.505775 3.505636 3.405399 2.243091 2.922482 21 22 23 21 H 0.000000 22 O 2.922479 0.000000 23 O 4.565942 4.449123 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995646 0.7739184 0.6090712 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 459.5992894786 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=899243. SCF Done: E(RAM1) = -0.818198341564E-01 A.U. after 12 cycles Convg = 0.2970D-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=811133. 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=7.46D-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 -0.002770536 0.000108811 0.001794170 2 6 -0.001577585 0.000011042 0.000762624 3 6 -0.001577794 -0.000011073 0.000762736 4 6 -0.002770554 -0.000108705 0.001794311 5 6 -0.001237810 -0.000020812 0.000458042 6 6 -0.001237855 0.000020878 0.000458073 7 1 -0.000359165 -0.000007411 0.000253160 8 1 -0.000139214 0.000003552 -0.000094920 9 1 -0.000139262 -0.000003570 -0.000094881 10 1 -0.000359167 0.000007424 0.000253178 11 1 -0.000075153 0.000003536 0.000016664 12 1 -0.000075166 -0.000003531 0.000016678 13 1 0.000024184 -0.000017669 0.000116706 14 1 0.000024144 0.000017661 0.000116682 15 6 0.001505276 -0.000004259 -0.000814249 16 6 0.003079072 0.000010643 -0.002500768 17 6 0.003079029 -0.000010720 -0.002500655 18 6 0.001505268 0.000004224 -0.000814150 19 8 0.000844226 -0.000000015 0.000154203 20 1 0.000296553 0.000006559 -0.000255382 21 1 0.000296539 -0.000006564 -0.000255361 22 8 0.000832533 -0.000056516 0.000186624 23 8 0.000832438 0.000056516 0.000186515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079072 RMS 0.001019775 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.17584 # 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 -1.664439 1.407935 0.499273 2 6 0 -2.566878 0.760996 -0.483531 3 6 0 -2.566882 -0.761129 -0.483348 4 6 0 -1.664335 -1.407839 0.499506 5 6 0 -0.961391 -0.723971 1.418526 6 6 0 -0.961459 0.724270 1.418417 7 1 0 -1.632545 2.508425 0.457089 8 1 0 -3.611903 1.123947 -0.271671 9 1 0 -3.611883 -1.124026 -0.271270 10 1 0 -1.632340 -2.508333 0.457486 11 1 0 -0.338587 -1.232548 2.170948 12 1 0 -0.338727 1.233019 2.170783 13 1 0 -2.310059 1.132425 -1.513727 14 1 0 -2.310196 -1.132806 -1.513488 15 6 0 1.491790 -1.136708 -0.312894 16 6 0 0.461129 -0.675342 -1.294232 17 6 0 0.461186 0.675370 -1.294223 18 6 0 1.491884 1.136636 -0.312877 19 8 0 2.104658 -0.000066 0.252726 20 1 0 -0.142390 -1.382657 -1.863167 21 1 0 -0.142271 1.382746 -1.863150 22 8 0 1.884615 2.224382 0.067489 23 8 0 1.884433 -2.224492 0.067454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482845 0.000000 3 C 2.546524 1.522125 0.000000 4 C 2.815774 2.546525 1.482844 0.000000 5 C 2.425763 2.898367 2.489198 1.344025 0.000000 6 C 1.344025 2.489201 2.898362 2.425762 1.448241 7 H 1.101760 2.193457 3.528086 3.916623 3.438487 8 H 2.113674 1.126364 2.165730 3.285982 3.646475 9 H 3.285894 2.165732 1.126365 2.113667 3.168684 10 H 3.916622 3.528085 2.193458 1.101760 2.134881 11 H 3.394780 3.998219 3.497546 2.140574 1.101215 12 H 2.140573 3.497548 3.998214 3.394781 2.187101 13 H 2.131877 1.124820 2.170988 3.304998 3.723335 14 H 3.305082 2.170986 1.124819 2.131882 3.253171 15 C 4.134804 4.483657 4.079575 3.270264 3.030885 16 C 3.474873 3.448062 3.135881 2.876047 3.063493 17 C 2.876032 3.135877 3.448224 3.474919 3.367624 18 C 3.270408 4.079679 4.483766 4.134736 3.532446 19 O 4.031047 4.790045 4.790022 4.030885 3.359135 20 H 3.960450 3.518066 2.858034 2.810547 3.445888 21 H 2.810457 2.858084 3.518351 3.960579 3.984798 22 O 3.667262 4.718147 5.388184 5.096540 4.314839 23 O 5.096615 5.388032 4.717946 3.667062 3.489366 6 7 8 9 10 6 C 0.000000 7 H 2.134881 0.000000 8 H 3.168752 2.523039 0.000000 9 H 3.646366 4.200355 2.247973 0.000000 10 H 3.438487 5.016758 4.200452 2.523089 0.000000 11 H 2.187101 4.313528 4.715300 4.085422 2.497474 12 H 1.101216 2.497473 4.085481 4.715170 4.313529 13 H 3.253119 2.497302 1.799326 2.886177 4.195248 14 H 3.723424 4.195348 2.886084 1.799325 2.497259 15 C 3.532578 4.862236 5.582109 5.103858 3.497860 16 C 3.367660 4.193682 4.568661 4.223411 3.288007 17 C 3.063450 3.287993 4.223374 4.568824 4.193722 18 C 3.030894 3.498101 5.103969 5.582183 4.862102 19 O 3.359251 4.505660 5.849569 5.849504 4.505384 20 H 3.984823 4.769138 4.566557 3.826017 2.978679 21 H 3.445771 2.978520 3.825981 4.566858 4.769293 22 O 3.489338 3.550054 5.615843 6.445004 5.909286 23 O 4.315020 5.909438 6.444901 5.615625 3.549702 11 12 13 14 15 11 H 0.000000 12 H 2.465567 0.000000 13 H 4.801733 4.179938 0.000000 14 H 4.179983 4.801840 2.265231 0.000000 15 C 3.086897 3.890379 4.587485 3.987046 0.000000 16 C 3.599653 4.035832 3.315974 2.817373 1.496043 17 C 4.035740 3.599597 2.817247 3.316344 2.304079 18 C 3.890122 3.086907 3.987083 4.587771 2.273344 19 O 3.341861 3.342090 4.888008 4.888102 1.409783 20 H 4.041672 4.811763 3.338643 2.209996 2.265918 21 H 4.811679 4.041488 2.209992 3.339186 3.379511 22 O 4.617092 3.217125 4.613882 5.600592 3.405280 23 O 3.217213 4.617447 5.600249 4.613682 1.217418 16 17 18 19 20 16 C 0.000000 17 C 1.350712 0.000000 18 C 2.304078 1.496043 0.000000 19 O 2.355899 2.355899 1.409783 0.000000 20 H 1.090054 2.218891 3.379510 3.381980 0.000000 21 H 2.218893 1.090054 2.265917 3.381979 2.765404 22 O 3.505566 2.505962 1.217418 2.242967 4.565842 23 O 2.505963 3.505566 3.405279 2.242966 2.923011 21 22 23 21 H 0.000000 22 O 2.923009 0.000000 23 O 4.565843 4.448874 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969436 0.7683320 0.6062586 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 459.0326843644 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=899243. SCF Done: E(RAM1) = -0.824683666998E-01 A.U. after 12 cycles Convg = 0.2663D-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=811133. 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=7.26D-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 -0.002565872 0.000085043 0.001651825 2 6 -0.001489172 0.000010187 0.000724395 3 6 -0.001489371 -0.000010215 0.000724504 4 6 -0.002565894 -0.000084943 0.001651960 5 6 -0.001291012 -0.000015098 0.000533640 6 6 -0.001291045 0.000015171 0.000533658 7 1 -0.000323992 -0.000007762 0.000227505 8 1 -0.000129875 0.000003286 -0.000081255 9 1 -0.000129919 -0.000003301 -0.000081218 10 1 -0.000323995 0.000007774 0.000227523 11 1 -0.000086842 0.000003000 0.000028822 12 1 -0.000086852 -0.000002994 0.000028832 13 1 0.000014568 -0.000015681 0.000109493 14 1 0.000014530 0.000015673 0.000109472 15 6 0.001428318 -0.000004204 -0.000775952 16 6 0.002921096 0.000006816 -0.002348513 17 6 0.002921063 -0.000006894 -0.002348420 18 6 0.001428308 0.000004168 -0.000775864 19 8 0.000819454 -0.000000015 0.000104450 20 1 0.000289710 0.000006565 -0.000246603 21 1 0.000289698 -0.000006572 -0.000246587 22 8 0.000823588 -0.000055389 0.000124225 23 8 0.000823509 0.000055382 0.000124107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921096 RMS 0.000964415 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.43466 # 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 -1.676361 1.408273 0.506914 2 6 0 -2.573811 0.760986 -0.480102 3 6 0 -2.573816 -0.761120 -0.479919 4 6 0 -1.676257 -1.408177 0.507147 5 6 0 -0.967685 -0.724024 1.421304 6 6 0 -0.967753 0.724324 1.421195 7 1 0 -1.650181 2.509070 0.469372 8 1 0 -3.620041 1.124383 -0.275733 9 1 0 -3.620023 -1.124462 -0.275330 10 1 0 -1.649977 -2.508978 0.469769 11 1 0 -0.343832 -1.232404 2.172976 12 1 0 -0.343973 1.232875 2.172811 13 1 0 -2.309065 1.131865 -1.508633 14 1 0 -2.309204 -1.132246 -1.508394 15 6 0 1.498491 -1.136692 -0.316531 16 6 0 0.474805 -0.675234 -1.305301 17 6 0 0.474861 0.675262 -1.305292 18 6 0 1.498585 1.136620 -0.316514 19 8 0 2.107624 -0.000066 0.253082 20 1 0 -0.126446 -1.382308 -1.876986 21 1 0 -0.126328 1.382397 -1.876967 22 8 0 1.887599 2.224254 0.067859 23 8 0 1.887417 -2.224364 0.067824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482766 0.000000 3 C 2.546670 1.522106 0.000000 4 C 2.816451 2.546671 1.482766 0.000000 5 C 2.425907 2.898317 2.489113 1.343809 0.000000 6 C 1.343809 2.489115 2.898312 2.425906 1.448348 7 H 1.101748 2.193260 3.528228 3.917516 3.438732 8 H 2.114479 1.126242 2.165963 3.287105 3.651238 9 H 3.287016 2.165965 1.126243 2.114472 3.173927 10 H 3.917516 3.528227 2.193261 1.101748 2.134713 11 H 3.394786 3.998154 3.497541 2.140383 1.101205 12 H 2.140383 3.497543 3.998149 3.394787 2.187061 13 H 2.130526 1.124952 2.170654 3.303881 3.718623 14 H 3.303966 2.170652 1.124951 2.130532 3.247992 15 C 4.151457 4.495729 4.092851 3.291075 3.045059 16 C 3.500377 3.469545 3.159545 2.906758 3.085050 17 C 2.906742 3.159539 3.469707 3.500424 3.387221 18 C 3.291218 4.092954 4.495839 4.151389 3.544643 19 O 4.045540 4.799228 4.799206 4.045378 3.368439 20 H 3.984038 3.540422 2.885705 2.843708 3.466949 21 H 2.843618 2.885751 3.540707 3.984167 4.002935 22 O 3.682446 4.727113 5.395993 5.107700 4.321667 23 O 5.107775 5.395840 4.726913 3.682247 3.497790 6 7 8 9 10 6 C 0.000000 7 H 2.134712 0.000000 8 H 3.173995 2.520494 0.000000 9 H 3.651129 4.199692 2.248845 0.000000 10 H 3.438732 5.018048 4.199790 2.520543 0.000000 11 H 2.187061 4.313635 4.720611 4.091367 2.497312 12 H 1.101206 2.497311 4.091426 4.720481 4.313636 13 H 3.247937 2.498664 1.799654 2.886288 4.195737 14 H 3.718714 4.195838 2.886195 1.799654 2.498620 15 C 3.544775 4.880918 5.595846 5.118694 3.523391 16 C 3.387258 4.219576 4.589814 4.246206 3.320871 17 C 3.085007 3.320856 4.246166 4.589979 4.219616 18 C 3.045069 3.523630 5.118803 5.595922 4.880785 19 O 3.368556 4.523676 5.860902 5.860838 4.523401 20 H 4.002960 4.792702 4.588323 3.851865 3.016254 21 H 3.466833 3.016095 3.851825 4.588626 4.792857 22 O 3.497763 3.571866 5.626889 6.454888 5.922791 23 O 4.321848 5.922942 6.454783 5.626672 3.571515 11 12 13 14 15 11 H 0.000000 12 H 2.465279 0.000000 13 H 4.796473 4.174305 0.000000 14 H 4.174351 4.796583 2.264111 0.000000 15 C 3.098542 3.899531 4.589655 3.989874 0.000000 16 C 3.616493 4.050746 3.325189 2.828571 1.496176 17 C 4.050654 3.616437 2.828441 3.325561 2.304049 18 C 3.899274 3.098552 3.989908 4.589944 2.273312 19 O 3.348774 3.349004 4.887949 4.888047 1.409760 20 H 4.058562 4.825698 3.349713 2.227739 2.266223 21 H 4.825612 4.058378 2.227730 3.350257 3.379468 22 O 4.621611 3.223906 4.614177 5.600341 3.405161 23 O 3.223992 4.621967 5.599996 4.613980 1.217384 16 17 18 19 20 16 C 0.000000 17 C 1.350497 0.000000 18 C 2.304049 1.496176 0.000000 19 O 2.355952 2.355952 1.409760 0.000000 20 H 1.090083 2.218559 3.379467 3.382138 0.000000 21 H 2.218560 1.090083 2.266222 3.382137 2.764705 22 O 3.505508 2.506141 1.217384 2.242837 4.565752 23 O 2.506142 3.505509 3.405161 2.242836 2.923523 21 22 23 21 H 0.000000 22 O 2.923521 0.000000 23 O 4.565753 4.448618 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1942909 0.7627216 0.6034277 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 458.4621654683 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=899243. SCF Done: E(RAM1) = -0.830818233673E-01 A.U. after 12 cycles Convg = 0.2782D-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=811133. 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 -0.002381247 0.000066149 0.001525371 2 6 -0.001403050 0.000009323 0.000686801 3 6 -0.001403239 -0.000009345 0.000686908 4 6 -0.002381271 -0.000066052 0.001525496 5 6 -0.001333926 -0.000010394 0.000602782 6 6 -0.001333951 0.000010474 0.000602791 7 1 -0.000292768 -0.000007553 0.000204657 8 1 -0.000121235 0.000002975 -0.000069647 9 1 -0.000121276 -0.000002986 -0.000069611 10 1 -0.000292770 0.000007565 0.000204674 11 1 -0.000096939 0.000002541 0.000039861 12 1 -0.000096947 -0.000002534 0.000039868 13 1 0.000006772 -0.000013861 0.000102565 14 1 0.000006734 0.000013852 0.000102546 15 6 0.001357794 -0.000003917 -0.000742669 16 6 0.002776485 0.000003838 -0.002212164 17 6 0.002776458 -0.000003919 -0.002212088 18 6 0.001357784 0.000003881 -0.000742591 19 8 0.000790079 -0.000000015 0.000065483 20 1 0.000282157 0.000006557 -0.000237085 21 1 0.000282147 -0.000006565 -0.000237073 22 8 0.000811136 -0.000052961 0.000066623 23 8 0.000811074 0.000052947 0.000066501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776485 RMS 0.000914724 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.69348 # 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 -1.688027 1.408546 0.514373 2 6 0 -2.580696 0.760977 -0.476679 3 6 0 -2.580702 -0.761111 -0.476496 4 6 0 -1.687923 -1.408449 0.514608 5 6 0 -0.974523 -0.724066 1.424551 6 6 0 -0.974591 0.724366 1.424441 7 1 0 -1.666996 2.509575 0.481043 8 1 0 -3.628019 1.124791 -0.279398 9 1 0 -3.628003 -1.124871 -0.278992 10 1 0 -1.666791 -2.509482 0.481442 11 1 0 -0.349948 -1.232271 2.175723 12 1 0 -0.350089 1.232743 2.175559 13 1 0 -2.308458 1.131350 -1.503570 14 1 0 -2.308599 -1.131732 -1.503332 15 6 0 1.505215 -1.136677 -0.320206 16 6 0 0.488517 -0.675140 -1.316305 17 6 0 0.488573 0.675168 -1.316295 18 6 0 1.505310 1.136605 -0.320189 19 8 0 2.110632 -0.000066 0.253326 20 1 0 -0.110123 -1.381986 -1.891053 21 1 0 -0.110005 1.382074 -1.891033 22 8 0 1.890692 2.224127 0.068038 23 8 0 1.890510 -2.224237 0.068002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482696 0.000000 3 C 2.546783 1.522088 0.000000 4 C 2.816995 2.546783 1.482696 0.000000 5 C 2.426014 2.898244 2.489008 1.343620 0.000000 6 C 1.343620 2.489010 2.898240 2.426013 1.448432 7 H 1.101734 2.193097 3.528332 3.918224 3.438919 8 H 2.115221 1.126129 2.166182 3.288119 3.655510 9 H 3.288029 2.166185 1.126130 2.115214 3.178625 10 H 3.918224 3.528331 2.193098 1.101735 2.134572 11 H 3.394769 3.998064 3.497502 2.140215 1.101194 12 H 2.140215 3.497504 3.998059 3.394769 2.187015 13 H 2.129288 1.125075 2.170348 3.302830 3.714275 14 H 3.302916 2.170346 1.125074 2.129293 3.243215 15 C 4.167910 4.507798 4.106117 3.311632 3.059988 16 C 3.525687 3.491055 3.183201 2.937153 3.107276 17 C 2.937137 3.183194 3.491219 3.525733 3.407453 18 C 3.311774 4.106218 4.507910 4.167844 3.557497 19 O 4.059820 4.808394 4.808373 4.059659 3.378480 20 H 4.007858 3.563211 2.913798 2.877039 3.489022 21 H 2.876949 2.913841 3.563496 4.007986 4.021979 22 O 3.697515 4.736120 5.403844 5.118742 4.329137 23 O 5.118816 5.403689 4.735921 3.697316 3.507014 6 7 8 9 10 6 C 0.000000 7 H 2.134572 0.000000 8 H 3.178693 2.518235 0.000000 9 H 3.655401 4.199095 2.249661 0.000000 10 H 3.438919 5.019057 4.199194 2.518285 0.000000 11 H 2.187015 4.313696 4.725369 4.096683 2.497185 12 H 1.101194 2.497184 4.096741 4.725239 4.313697 13 H 3.243160 2.499933 1.799967 2.886403 4.196149 14 H 3.714368 4.196250 2.886308 1.799967 2.499888 15 C 3.557628 4.898988 5.609456 5.133398 3.548078 16 C 3.407490 4.244892 4.610942 4.268959 3.352918 17 C 3.107234 3.352902 4.268916 4.611110 4.244932 18 C 3.059998 3.548316 5.133505 5.609534 4.898856 19 O 3.378597 4.540994 5.872071 5.872009 4.540720 20 H 4.022005 4.816113 4.610526 3.878186 3.053391 21 H 3.488906 3.053232 3.878142 4.610831 4.816268 22 O 3.506988 3.592938 5.637856 6.464689 5.935793 23 O 4.329317 5.935944 6.464583 5.637641 3.592588 11 12 13 14 15 11 H 0.000000 12 H 2.465015 0.000000 13 H 4.791625 4.169110 0.000000 14 H 4.169157 4.791737 2.263082 0.000000 15 C 3.111340 3.909623 4.592211 3.993118 0.000000 16 C 3.634237 4.066496 3.334898 2.840302 1.496297 17 C 4.066403 3.634183 2.840169 3.335273 2.304026 18 C 3.909365 3.111351 3.993150 4.592503 2.273282 19 O 3.356843 3.357074 4.888266 4.888366 1.409736 20 H 4.076592 4.840632 3.361500 2.246386 2.266507 21 H 4.840546 4.076409 2.246372 3.362046 3.379429 22 O 4.627039 3.231963 4.614864 5.600450 3.405044 23 O 3.232048 4.627395 5.600101 4.614670 1.217351 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 C 2.304026 1.496297 0.000000 19 O 2.355998 2.355998 1.409735 0.000000 20 H 1.090109 2.218258 3.379429 3.382281 0.000000 21 H 2.218259 1.090109 2.266506 3.382280 2.764061 22 O 3.505460 2.506310 1.217351 2.242707 4.565671 23 O 2.506310 3.505460 3.405044 2.242707 2.924007 21 22 23 21 H 0.000000 22 O 2.924004 0.000000 23 O 4.565672 4.448363 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916040 0.7571010 0.6005849 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 457.8887228720 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=899243. SCF Done: E(RAM1) = -0.836637021125E-01 A.U. after 11 cycles Convg = 0.9676D-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=811133. 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 -0.002214030 0.000051198 0.001412368 2 6 -0.001319801 0.000008484 0.000650035 3 6 -0.001319983 -0.000008500 0.000650140 4 6 -0.002214048 -0.000051102 0.001412479 5 6 -0.001367378 -0.000006591 0.000664577 6 6 -0.001367394 0.000006675 0.000664578 7 1 -0.000264981 -0.000006988 0.000184273 8 1 -0.000113218 0.000002632 -0.000059773 9 1 -0.000113256 -0.000002642 -0.000059738 10 1 -0.000264985 0.000006999 0.000184289 11 1 -0.000105577 0.000002154 0.000049737 12 1 -0.000105583 -0.000002146 0.000049741 13 1 0.000000491 -0.000012198 0.000095955 14 1 0.000000455 0.000012189 0.000095937 15 6 0.001292615 -0.000003461 -0.000713098 16 6 0.002642665 0.000001527 -0.002088330 17 6 0.002642652 -0.000001612 -0.002088277 18 6 0.001292611 0.000003424 -0.000713033 19 8 0.000757701 -0.000000015 0.000034721 20 1 0.000274001 0.000006524 -0.000227111 21 1 0.000273995 -0.000006533 -0.000227103 22 8 0.000796545 -0.000049728 0.000013877 23 8 0.000796503 0.000049710 0.000013755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642665 RMS 0.000869696 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.95230 # 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 -1.699436 1.408763 0.521658 2 6 0 -2.587507 0.760969 -0.473276 3 6 0 -2.587514 -0.761103 -0.473092 4 6 0 -1.699332 -1.408666 0.521893 5 6 0 -0.981881 -0.724098 1.428262 6 6 0 -0.981949 0.724398 1.428153 7 1 0 -1.683016 2.509964 0.492119 8 1 0 -3.635826 1.125168 -0.282701 9 1 0 -3.635812 -1.125249 -0.282293 10 1 0 -1.682811 -2.509870 0.492519 11 1 0 -0.356904 -1.232150 2.179184 12 1 0 -0.357045 1.232623 2.179019 13 1 0 -2.308197 1.130881 -1.498556 14 1 0 -2.308341 -1.131263 -1.498319 15 6 0 1.511957 -1.136663 -0.323921 16 6 0 0.502249 -0.675057 -1.327238 17 6 0 0.502305 0.675084 -1.327228 18 6 0 1.512052 1.136590 -0.323903 19 8 0 2.113663 -0.000066 0.253473 20 1 0 -0.093495 -1.381694 -1.905287 21 1 0 -0.093377 1.381782 -1.905267 22 8 0 1.893882 2.224003 0.068023 23 8 0 1.893700 -2.224113 0.067987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482633 0.000000 3 C 2.546867 1.522072 0.000000 4 C 2.817429 2.546867 1.482633 0.000000 5 C 2.426090 2.898156 2.488890 1.343456 0.000000 6 C 1.343456 2.488892 2.898152 2.426089 1.448496 7 H 1.101720 2.192960 3.528404 3.918777 3.439057 8 H 2.115899 1.126025 2.166386 3.289027 3.659318 9 H 3.288937 2.166388 1.126026 2.115891 3.182809 10 H 3.918777 3.528403 2.192961 1.101720 2.134455 11 H 3.394732 3.997957 3.497438 2.140066 1.101180 12 H 2.140066 3.497440 3.997953 3.394732 2.186964 13 H 2.128162 1.125188 2.170069 3.301853 3.710300 14 H 3.301940 2.170067 1.125187 2.128168 3.238851 15 C 4.184165 4.519836 4.119340 3.331931 3.075644 16 C 3.550794 3.512551 3.206806 2.967225 3.130148 17 C 2.967208 3.206797 3.512715 3.550840 3.428300 18 C 3.332072 4.119440 4.519949 4.184099 3.570986 19 O 4.073873 4.817503 4.817483 4.073712 3.389210 20 H 4.031843 3.586329 2.942184 2.910437 3.512010 21 H 2.910347 2.942225 3.586614 4.031972 4.041854 22 O 3.712457 4.745137 5.411708 5.129666 4.337230 23 O 5.129740 5.411552 4.744939 3.712258 3.517010 6 7 8 9 10 6 C 0.000000 7 H 2.134455 0.000000 8 H 3.182876 2.516242 0.000000 9 H 3.659209 4.198559 2.250417 0.000000 10 H 3.439057 5.019834 4.198659 2.516292 0.000000 11 H 2.186964 4.313720 4.729605 4.101407 2.497085 12 H 1.101180 2.497084 4.101465 4.729474 4.313721 13 H 3.238794 2.501102 1.800260 2.886517 4.196494 14 H 3.710395 4.196595 2.886421 1.800259 2.501056 15 C 3.571117 4.916468 5.622922 5.147950 3.571949 16 C 3.428337 4.269637 4.632012 4.291635 3.384161 17 C 3.130106 3.384145 4.291590 4.632181 4.269677 18 C 3.075653 3.572185 5.148055 5.623002 4.916337 19 O 3.389326 4.557628 5.883048 5.882988 4.557354 20 H 4.041881 4.839332 4.633061 3.904854 3.090013 21 H 3.511894 3.089856 3.904807 4.633367 4.839487 22 O 3.516984 3.613285 5.648728 6.474390 5.948318 23 O 4.337410 5.948468 6.474282 5.648513 3.612937 11 12 13 14 15 11 H 0.000000 12 H 2.464773 0.000000 13 H 4.787195 4.164361 0.000000 14 H 4.164410 4.787309 2.262145 0.000000 15 C 3.125267 3.920637 4.595117 3.996738 0.000000 16 C 3.652874 4.083071 3.345051 2.852509 1.496408 17 C 4.082977 3.652821 2.852372 3.345429 2.304007 18 C 3.920379 3.125278 3.996767 4.595412 2.273253 19 O 3.366020 3.366251 4.888915 4.889019 1.409711 20 H 4.095687 4.856508 3.373925 2.265807 2.266768 21 H 4.856421 4.095505 2.265787 3.374473 3.379396 22 O 4.633361 3.241267 4.615903 5.600886 3.404932 23 O 3.241351 4.633717 5.600534 4.615711 1.217320 16 17 18 19 20 16 C 0.000000 17 C 1.350141 0.000000 18 C 2.304007 1.496408 0.000000 19 O 2.356038 2.356038 1.409711 0.000000 20 H 1.090132 2.217987 3.379395 3.382409 0.000000 21 H 2.217988 1.090132 2.266767 3.382409 2.763476 22 O 3.505417 2.506464 1.217320 2.242583 4.565597 23 O 2.506465 3.505417 3.404932 2.242582 2.924453 21 22 23 21 H 0.000000 22 O 2.924451 0.000000 23 O 4.565598 4.448116 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888829 0.7514820 0.5977351 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 457.3133040571 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=899243. SCF Done: E(RAM1) = -0.842168966276E-01 A.U. after 11 cycles Convg = 0.8937D-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=811133. 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=8.72D-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 -0.002062167 0.000039409 0.001310974 2 6 -0.001239878 0.000007696 0.000614260 3 6 -0.001240056 -0.000007707 0.000614363 4 6 -0.002062187 -0.000039319 0.001311076 5 6 -0.001392106 -0.000003591 0.000718443 6 6 -0.001392126 0.000003683 0.000718446 7 1 -0.000240222 -0.000006222 0.000166074 8 1 -0.000105766 0.000002273 -0.000051396 9 1 -0.000105803 -0.000002279 -0.000051361 10 1 -0.000240222 0.000006233 0.000166087 11 1 -0.000112852 0.000001837 0.000058398 12 1 -0.000112859 -0.000001827 0.000058402 13 1 -0.000004497 -0.000010686 0.000089692 14 1 -0.000004534 0.000010677 0.000089676 15 6 0.001231937 -0.000002921 -0.000686205 16 6 0.002517672 -0.000000241 -0.001974454 17 6 0.002517665 0.000000152 -0.001974413 18 6 0.001231932 0.000002881 -0.000686146 19 8 0.000723721 -0.000000015 0.000010122 20 1 0.000265370 0.000006462 -0.000216903 21 1 0.000265364 -0.000006472 -0.000216897 22 8 0.000780821 -0.000046068 -0.000034060 23 8 0.000780793 0.000046045 -0.000034177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517672 RMS 0.000828539 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.21113 # 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 -1.710592 1.408934 0.528775 2 6 0 -2.594225 0.760962 -0.469904 3 6 0 -2.594233 -0.761096 -0.469719 4 6 0 -1.710489 -1.408836 0.529010 5 6 0 -0.989730 -0.724122 1.432427 6 6 0 -0.989798 0.724423 1.432317 7 1 0 -1.698274 2.510258 0.502621 8 1 0 -3.643455 1.125514 -0.285681 9 1 0 -3.643443 -1.125594 -0.285270 10 1 0 -1.698069 -2.510164 0.503022 11 1 0 -0.364662 -1.232040 2.183341 12 1 0 -0.364804 1.232513 2.183177 13 1 0 -2.308241 1.130457 -1.493606 14 1 0 -2.308388 -1.130840 -1.493370 15 6 0 1.518709 -1.136648 -0.327675 16 6 0 0.515986 -0.674983 -1.338095 17 6 0 0.516042 0.675010 -1.338084 18 6 0 1.518804 1.136576 -0.327657 19 8 0 2.116700 -0.000066 0.253535 20 1 0 -0.076630 -1.381433 -1.919619 21 1 0 -0.076512 1.381519 -1.919599 22 8 0 1.897163 2.223886 0.067816 23 8 0 1.896980 -2.223996 0.067779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482577 0.000000 3 C 2.546927 1.522058 0.000000 4 C 2.817770 2.546928 1.482576 0.000000 5 C 2.426140 2.898058 2.488766 1.343313 0.000000 6 C 1.343313 2.488768 2.898055 2.426139 1.448544 7 H 1.101704 2.192846 3.528448 3.919203 3.439155 8 H 2.116512 1.125931 2.166571 3.289834 3.662691 9 H 3.289744 2.166574 1.125932 2.116505 3.186512 10 H 3.919202 3.528448 2.192846 1.101704 2.134358 11 H 3.394682 3.997839 3.497357 2.139934 1.101165 12 H 2.139934 3.497359 3.997836 3.394682 2.186911 13 H 2.127148 1.125291 2.169817 3.300954 3.706697 14 H 3.301042 2.169815 1.125290 2.127154 3.234897 15 C 4.200224 4.531819 4.132495 3.351972 3.091990 16 C 3.575690 3.533993 3.230318 2.996967 3.153630 17 C 2.996950 3.230308 3.534158 3.575737 3.449732 18 C 3.352112 4.132593 4.531933 4.200159 3.585085 19 O 4.087689 4.826525 4.826505 4.087529 3.400580 20 H 4.055935 3.609684 2.970750 2.943812 3.535819 21 H 2.943723 2.970789 3.609968 4.056063 4.062483 22 O 3.727268 4.754141 5.419566 5.140478 4.345924 23 O 5.140552 5.419410 4.753944 3.727070 3.527744 6 7 8 9 10 6 C 0.000000 7 H 2.134358 0.000000 8 H 3.186579 2.514492 0.000000 9 H 3.662581 4.198081 2.251108 0.000000 10 H 3.439155 5.020422 4.198182 2.514542 0.000000 11 H 2.186911 4.313715 4.733351 4.105579 2.497008 12 H 1.101165 2.497007 4.105638 4.733221 4.313716 13 H 3.234839 2.502166 1.800529 2.886626 4.196779 14 H 3.706794 4.196881 2.886529 1.800529 2.502120 15 C 3.585215 4.933386 5.636230 5.162339 3.595033 16 C 3.449769 4.293826 4.652990 4.314202 3.414621 17 C 3.153589 3.414605 4.314154 4.653162 4.293867 18 C 3.092000 3.595268 5.162442 5.636311 4.933255 19 O 3.400697 4.573597 5.893816 5.893757 4.573324 20 H 4.062509 4.862328 4.655833 3.931757 3.126066 21 H 3.535705 3.125910 3.931706 4.656141 4.862482 22 O 3.527718 3.632936 5.659490 6.483980 5.960396 23 O 4.346104 5.960545 6.483870 5.659277 3.632589 11 12 13 14 15 11 H 0.000000 12 H 2.464553 0.000000 13 H 4.783183 4.160060 0.000000 14 H 4.160110 4.783299 2.261297 0.000000 15 C 3.140285 3.932547 4.598338 4.000694 0.000000 16 C 3.672378 4.100449 3.355601 2.865136 1.496508 17 C 4.100356 3.672326 2.864995 3.355981 2.303991 18 C 3.932289 3.140298 4.000719 4.598636 2.273224 19 O 3.376250 3.376481 4.889855 4.889962 1.409687 20 H 4.115770 4.873263 3.386911 2.285876 2.267005 21 H 4.873175 4.115590 2.285852 3.387461 3.379367 22 O 4.640552 3.251778 4.617255 5.601619 3.404824 23 O 3.251861 4.640908 5.601265 4.617066 1.217291 16 17 18 19 20 16 C 0.000000 17 C 1.349993 0.000000 18 C 2.303991 1.496508 0.000000 19 O 2.356074 2.356074 1.409687 0.000000 20 H 1.090154 2.217746 3.379366 3.382524 0.000000 21 H 2.217747 1.090154 2.267004 3.382523 2.762952 22 O 3.505378 2.506604 1.217291 2.242465 4.565531 23 O 2.506605 3.505378 3.404824 2.242465 2.924859 21 22 23 21 H 0.000000 22 O 2.924857 0.000000 23 O 4.565532 4.447882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861301 0.7458750 0.5948823 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 456.7368003737 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=899243. SCF Done: E(RAM1) = -0.847438209404E-01 A.U. after 11 cycles Convg = 0.8395D-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=811133. 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 -0.001924012 0.000030144 0.001219722 2 6 -0.001163573 0.000006976 0.000579589 3 6 -0.001163752 -0.000006979 0.000579694 4 6 -0.001924024 -0.000030055 0.001219809 5 6 -0.001408794 -0.000001297 0.000764093 6 6 -0.001408814 0.000001393 0.000764095 7 1 -0.000218169 -0.000005372 0.000149853 8 1 -0.000098826 0.000001908 -0.000044319 9 1 -0.000098862 -0.000001912 -0.000044284 10 1 -0.000218168 0.000005381 0.000149864 11 1 -0.000118878 0.000001582 0.000065845 12 1 -0.000118885 -0.000001573 0.000065849 13 1 -0.000008386 -0.000009323 0.000083797 14 1 -0.000008423 0.000009313 0.000083782 15 6 0.001175142 -0.000002330 -0.000661260 16 6 0.002400005 -0.000001576 -0.001868615 17 6 0.002399997 0.000001483 -0.001868580 18 6 0.001175136 0.000002289 -0.000661207 19 8 0.000689257 -0.000000013 -0.000009833 20 1 0.000256386 0.000006369 -0.000206634 21 1 0.000256382 -0.000006380 -0.000206631 22 8 0.000764639 -0.000042221 -0.000077260 23 8 0.000764622 0.000042192 -0.000077368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400005 RMS 0.000790617 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.46995 # 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 -1.721505 1.409066 0.535731 2 6 0 -2.600834 0.760955 -0.466573 3 6 0 -2.600844 -0.761089 -0.466387 4 6 0 -1.721401 -1.408968 0.535967 5 6 0 -0.998040 -0.724139 1.437027 6 6 0 -0.998109 0.724440 1.436918 7 1 0 -1.712810 2.510477 0.512575 8 1 0 -3.650903 1.125825 -0.288374 9 1 0 -3.650893 -1.125906 -0.287961 10 1 0 -1.712605 -2.510382 0.512976 11 1 0 -0.373181 -1.231940 2.188171 12 1 0 -0.373323 1.232413 2.188007 13 1 0 -2.308550 1.130076 -1.488731 14 1 0 -2.308699 -1.130460 -1.488495 15 6 0 1.525467 -1.136635 -0.331468 16 6 0 0.529713 -0.674918 -1.348867 17 6 0 0.529769 0.674944 -1.348857 18 6 0 1.525561 1.136562 -0.331450 19 8 0 2.119731 -0.000066 0.253521 20 1 0 -0.059586 -1.381201 -1.933988 21 1 0 -0.059469 1.381287 -1.933967 22 8 0 1.900528 2.223776 0.067417 23 8 0 1.900345 -2.223886 0.067380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482526 0.000000 3 C 2.546969 1.522044 0.000000 4 C 2.818035 2.546970 1.482525 0.000000 5 C 2.426170 2.897955 2.488640 1.343187 0.000000 6 C 1.343187 2.488642 2.897952 2.426169 1.448579 7 H 1.101688 2.192748 3.528471 3.919524 3.439222 8 H 2.117062 1.125846 2.166739 3.290546 3.665659 9 H 3.290455 2.166742 1.125847 2.117055 3.189769 10 H 3.919524 3.528471 2.192749 1.101688 2.134276 11 H 3.394620 3.997716 3.497265 2.139817 1.101149 12 H 2.139816 3.497266 3.997713 3.394620 2.186856 13 H 2.126242 1.125384 2.169592 3.300136 3.703459 14 H 3.300225 2.169589 1.125383 2.126248 3.231347 15 C 4.216095 4.543728 4.145561 3.371760 3.108990 16 C 3.600373 3.555348 3.253703 3.026375 3.177681 17 C 3.026358 3.253691 3.555514 3.600419 3.471712 18 C 3.371899 4.145658 4.543842 4.216029 3.599761 19 O 4.101267 4.835434 4.835416 4.101107 3.412546 20 H 4.080083 3.633191 2.999396 2.977092 3.560360 21 H 2.977003 2.999433 3.633476 4.080211 4.083789 22 O 3.741950 4.763114 5.427403 5.151188 4.355196 23 O 5.151261 5.427246 4.762918 3.741752 3.539182 6 7 8 9 10 6 C 0.000000 7 H 2.134276 0.000000 8 H 3.189837 2.512963 0.000000 9 H 3.665549 4.197654 2.251731 0.000000 10 H 3.439222 5.020858 4.197757 2.513013 0.000000 11 H 2.186856 4.313689 4.736644 4.109242 2.496948 12 H 1.101149 2.496947 4.109301 4.736512 4.313690 13 H 3.231287 2.503125 1.800774 2.886727 4.197013 14 H 3.703558 4.197116 2.886629 1.800774 2.503078 15 C 3.599892 4.949775 5.649371 5.176554 3.617372 16 C 3.471749 4.317478 4.673850 4.336632 3.444326 17 C 3.177640 3.444310 4.336581 4.674024 4.317518 18 C 3.109000 3.617606 5.176655 5.649454 4.949644 19 O 3.412662 4.588933 5.904363 5.904305 4.588660 20 H 4.083816 4.885076 4.678758 3.958796 3.161511 21 H 3.560247 3.161357 3.958742 4.679068 4.885230 22 O 3.539157 3.651928 5.670138 6.493453 5.972060 23 O 4.355376 5.972209 6.493341 5.669927 3.651581 11 12 13 14 15 11 H 0.000000 12 H 2.464353 0.000000 13 H 4.779580 4.156197 0.000000 14 H 4.156248 4.779698 2.260536 0.000000 15 C 3.156347 3.945320 4.601838 4.004944 0.000000 16 C 3.692713 4.118600 3.366497 2.878124 1.496599 17 C 4.118505 3.692662 2.877979 3.366880 2.303977 18 C 3.945061 3.156361 4.004965 4.602140 2.273196 19 O 3.387476 3.387708 4.891046 4.891156 1.409664 20 H 4.136763 4.890833 3.400383 2.306478 2.267217 21 H 4.890745 4.136585 2.306449 3.400934 3.379342 22 O 4.648582 3.263449 4.618886 5.602620 3.404723 23 O 3.263530 4.648939 5.602262 4.618699 1.217263 16 17 18 19 20 16 C 0.000000 17 C 1.349862 0.000000 18 C 2.303977 1.496599 0.000000 19 O 2.356105 2.356105 1.409663 0.000000 20 H 1.090172 2.217532 3.379341 3.382625 0.000000 21 H 2.217533 1.090172 2.267217 3.382625 2.762487 22 O 3.505341 2.506729 1.217263 2.242355 4.565471 23 O 2.506729 3.505342 3.404723 2.242355 2.925222 21 22 23 21 H 0.000000 22 O 2.925220 0.000000 23 O 4.565472 4.447662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833496 0.7402885 0.5920294 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 456.1600312474 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=899243. SCF Done: E(RAM1) = -0.852465029585E-01 A.U. after 11 cycles Convg = 0.8083D-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=811133. 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=1.49D-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 -0.001798191 0.000022870 0.001137431 2 6 -0.001091091 0.000006329 0.000546125 3 6 -0.001091265 -0.000006325 0.000546230 4 6 -0.001798196 -0.000022782 0.001137502 5 6 -0.001418085 0.000000371 0.000801462 6 6 -0.001418109 -0.000000272 0.000801465 7 1 -0.000198542 -0.000004522 0.000135428 8 1 -0.000092356 0.000001548 -0.000038386 9 1 -0.000092390 -0.000001549 -0.000038348 10 1 -0.000198541 0.000004531 0.000135437 11 1 -0.000123735 0.000001386 0.000072087 12 1 -0.000123742 -0.000001376 0.000072090 13 1 -0.000011326 -0.000008104 0.000078287 14 1 -0.000011366 0.000008093 0.000078273 15 6 0.001121736 -0.000001722 -0.000637706 16 6 0.002288543 -0.000002575 -0.001769396 17 6 0.002288538 0.000002479 -0.001769368 18 6 0.001121726 0.000001680 -0.000637659 19 8 0.000655191 -0.000000016 -0.000026290 20 1 0.000247165 0.000006248 -0.000196435 21 1 0.000247161 -0.000006260 -0.000196430 22 8 0.000748440 -0.000038356 -0.000115850 23 8 0.000748435 0.000038324 -0.000115949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288543 RMS 0.000755418 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.72878 # 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 -1.732185 1.409168 0.542537 2 6 0 -2.607324 0.760948 -0.463290 3 6 0 -2.607335 -0.761082 -0.463104 4 6 0 -1.732082 -1.409070 0.542773 5 6 0 -1.006782 -0.724150 1.442041 6 6 0 -1.006851 0.724452 1.441932 7 1 0 -1.726673 2.510635 0.522013 8 1 0 -3.658169 1.126104 -0.290820 9 1 0 -3.658161 -1.126184 -0.290404 10 1 0 -1.726468 -2.510539 0.522415 11 1 0 -0.382417 -1.231848 2.193640 12 1 0 -0.382560 1.232323 2.193477 13 1 0 -2.309082 1.129738 -1.483938 14 1 0 -2.309235 -1.130122 -1.483702 15 6 0 1.532225 -1.136621 -0.335298 16 6 0 0.543415 -0.674860 -1.359547 17 6 0 0.543472 0.674885 -1.359536 18 6 0 1.532319 1.136548 -0.335279 19 8 0 2.122749 -0.000066 0.253437 20 1 0 -0.042418 -1.380997 -1.948342 21 1 0 -0.042301 1.381082 -1.948321 22 8 0 1.903974 2.223674 0.066830 23 8 0 1.903792 -2.223785 0.066793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482480 0.000000 3 C 2.546996 1.522030 0.000000 4 C 2.818238 2.546996 1.482479 0.000000 5 C 2.426183 2.897851 2.488516 1.343077 0.000000 6 C 1.343077 2.488517 2.897848 2.426183 1.448602 7 H 1.101672 2.192664 3.528477 3.919763 3.439263 8 H 2.117551 1.125771 2.166888 3.291169 3.668256 9 H 3.291077 2.166891 1.125772 2.117544 3.192618 10 H 3.919763 3.528477 2.192664 1.101672 2.134208 11 H 3.394552 3.997590 3.497166 2.139711 1.101132 12 H 2.139711 3.497167 3.997587 3.394552 2.186800 13 H 2.125439 1.125467 2.169391 3.299399 3.700573 14 H 3.299489 2.169388 1.125466 2.125446 3.228184 15 C 4.231786 4.555548 4.158523 3.391303 3.126599 16 C 3.624838 3.576588 3.276930 3.055450 3.202255 17 C 3.055432 3.276916 3.576754 3.624885 3.494198 18 C 3.391441 4.158618 4.555663 4.231720 3.614983 19 O 4.114613 4.844217 4.844200 4.114454 3.425061 20 H 4.104243 3.656781 3.028039 3.010217 3.585546 21 H 3.010128 3.028073 3.657066 4.104370 4.105701 22 O 3.756511 4.772045 5.435210 5.161808 4.365018 23 O 5.161881 5.435052 4.771850 3.756314 3.551289 6 7 8 9 10 6 C 0.000000 7 H 2.134208 0.000000 8 H 3.192685 2.511633 0.000000 9 H 3.668145 4.197276 2.252288 0.000000 10 H 3.439263 5.021174 4.197380 2.511684 0.000000 11 H 2.186800 4.313646 4.739518 4.112437 2.496901 12 H 1.101132 2.496900 4.112496 4.739386 4.313647 13 H 3.228123 2.503980 1.800994 2.886819 4.197203 14 H 3.700674 4.197307 2.886719 1.800994 2.503932 15 C 3.615113 4.965669 5.662340 5.190591 3.639010 16 C 3.494235 4.340615 4.694567 4.358900 3.473308 17 C 3.202215 3.473292 4.358846 4.694743 4.340656 18 C 3.126609 3.639243 5.190689 5.662425 4.965538 19 O 3.425178 4.603673 5.914684 5.914629 4.603400 20 H 4.105728 4.907562 4.701764 3.985886 3.196330 21 H 3.585433 3.196177 3.985828 4.702076 4.907715 22 O 3.551264 3.670305 5.680670 6.502809 5.983347 23 O 4.365198 5.983496 6.502696 5.680461 3.669959 11 12 13 14 15 11 H 0.000000 12 H 2.464171 0.000000 13 H 4.776370 4.152757 0.000000 14 H 4.152809 4.776491 2.259860 0.000000 15 C 3.173397 3.958914 4.605583 4.009449 0.000000 16 C 3.713831 4.137481 3.377690 2.891417 1.496680 17 C 4.137386 3.713781 2.891268 3.378077 2.303964 18 C 3.958655 3.173412 4.009467 4.605888 2.273169 19 O 3.399638 3.399870 4.892449 4.892562 1.409640 20 H 4.158588 4.909154 3.414268 2.327506 2.267406 21 H 4.909066 4.158412 2.327471 3.414822 3.379320 22 O 4.657418 3.276224 4.620760 5.603859 3.404628 23 O 3.276304 4.657775 5.603498 4.620576 1.217237 16 17 18 19 20 16 C 0.000000 17 C 1.349745 0.000000 18 C 2.303964 1.496681 0.000000 19 O 2.356132 2.356132 1.409640 0.000000 20 H 1.090188 2.217344 3.379319 3.382713 0.000000 21 H 2.217344 1.090188 2.267405 3.382713 2.762080 22 O 3.505306 2.506838 1.217237 2.242255 4.565416 23 O 2.506838 3.505307 3.404628 2.242254 2.925541 21 22 23 21 H 0.000000 22 O 2.925540 0.000000 23 O 4.565416 4.447460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805468 0.7347296 0.5891786 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 455.5837363448 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=899243. SCF Done: E(RAM1) = -0.857266533982E-01 A.U. after 11 cycles Convg = 0.7120D-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=811133. 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=7.56D-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=8.45D-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 -0.001683524 0.000017155 0.001063078 2 6 -0.001022534 0.000005764 0.000513961 3 6 -0.001022714 -0.000005755 0.000514070 4 6 -0.001683523 -0.000017069 0.001063137 5 6 -0.001420564 0.000001509 0.000830685 6 6 -0.001420596 -0.000001407 0.000830695 7 1 -0.000181097 -0.000003730 0.000122630 8 1 -0.000086315 0.000001204 -0.000033457 9 1 -0.000086351 -0.000001202 -0.000033419 10 1 -0.000181093 0.000003739 0.000122636 11 1 -0.000127503 0.000001241 0.000077157 12 1 -0.000127512 -0.000001231 0.000077163 13 1 -0.000013455 -0.000007026 0.000073169 14 1 -0.000013495 0.000007014 0.000073156 15 6 0.001071313 -0.000001124 -0.000615147 16 6 0.002182447 -0.000003304 -0.001675748 17 6 0.002182441 0.000003205 -0.001675727 18 6 0.001071302 0.000001080 -0.000615110 19 8 0.000622172 -0.000000014 -0.000040097 20 1 0.000237804 0.000006104 -0.000186396 21 1 0.000237801 -0.000006116 -0.000186394 22 8 0.000732496 -0.000034589 -0.000149974 23 8 0.000732501 0.000034553 -0.000150068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182447 RMS 0.000722521 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 6.98760 # 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 -1.742648 1.409245 0.549203 2 6 0 -2.613687 0.760942 -0.460063 3 6 0 -2.613699 -0.761075 -0.459876 4 6 0 -1.742544 -1.409146 0.549439 5 6 0 -1.015925 -0.724157 1.447443 6 6 0 -1.015994 0.724460 1.447334 7 1 0 -1.739912 2.510746 0.530972 8 1 0 -3.665256 1.126350 -0.293056 9 1 0 -3.665250 -1.126430 -0.292636 10 1 0 -1.739706 -2.510650 0.531375 11 1 0 -0.392324 -1.231765 2.199711 12 1 0 -0.392468 1.232240 2.199548 13 1 0 -2.309801 1.129439 -1.479231 14 1 0 -2.309957 -1.129825 -1.478995 15 6 0 1.538979 -1.136608 -0.339161 16 6 0 0.557080 -0.674808 -1.370125 17 6 0 0.557136 0.674833 -1.370114 18 6 0 1.539074 1.136534 -0.339142 19 8 0 2.125749 -0.000066 0.253288 20 1 0 -0.025171 -1.380821 -1.962637 21 1 0 -0.025054 1.380905 -1.962616 22 8 0 1.907502 2.223582 0.066061 23 8 0 1.907319 -2.223693 0.066024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482438 0.000000 3 C 2.547010 1.522017 0.000000 4 C 2.818391 2.547011 1.482438 0.000000 5 C 2.426184 2.897747 2.488395 1.342981 0.000000 6 C 1.342981 2.488396 2.897745 2.426183 1.448617 7 H 1.101655 2.192590 3.528470 3.919937 3.439284 8 H 2.117982 1.125705 2.167020 3.291710 3.670513 9 H 3.291616 2.167022 1.125706 2.117975 3.195093 10 H 3.919937 3.528470 2.192590 1.101656 2.134150 11 H 3.394479 3.997466 3.497064 2.139616 1.101114 12 H 2.139616 3.497065 3.997463 3.394479 2.186745 13 H 2.124734 1.125540 2.169213 3.298742 3.698020 14 H 3.298833 2.169210 1.125539 2.124741 3.225388 15 C 4.247309 4.567269 4.171370 3.410613 3.144775 16 C 3.649088 3.597687 3.299975 3.084193 3.227301 17 C 3.084176 3.299959 3.597855 3.649135 3.517147 18 C 3.410751 4.171464 4.567386 4.247244 3.630713 19 O 4.127738 4.852861 4.852845 4.127579 3.438086 20 H 4.128381 3.680393 3.056607 3.043139 3.611295 21 H 3.043052 3.056639 3.680677 4.128508 4.128149 22 O 3.770963 4.780928 5.442981 5.172350 4.375364 23 O 5.172423 5.442821 4.780734 3.770766 3.564027 6 7 8 9 10 6 C 0.000000 7 H 2.134150 0.000000 8 H 3.195162 2.510483 0.000000 9 H 3.670401 4.196940 2.252780 0.000000 10 H 3.439284 5.021396 4.197046 2.510534 0.000000 11 H 2.186745 4.313592 4.742011 4.115208 2.496864 12 H 1.101114 2.496863 4.115267 4.741878 4.313592 13 H 3.225326 2.504735 1.801188 2.886900 4.197355 14 H 3.698123 4.197461 2.886799 1.801188 2.504686 15 C 3.630844 4.981109 5.675136 5.204447 3.660000 16 C 3.517185 4.363267 4.715121 4.380983 3.501606 17 C 3.227262 3.501590 4.380926 4.715300 4.363307 18 C 3.144785 3.660233 5.204543 5.675223 4.980978 19 O 3.438203 4.617859 5.924782 5.924728 4.617587 20 H 4.128176 4.929778 4.724788 4.012953 3.230516 21 H 3.611183 3.230365 4.012891 4.725102 4.929931 22 O 3.564002 3.688120 5.691090 6.512051 5.994297 23 O 4.375544 5.994446 6.511936 5.690883 3.687775 11 12 13 14 15 11 H 0.000000 12 H 2.464006 0.000000 13 H 4.773533 4.149716 0.000000 14 H 4.149770 4.773656 2.259264 0.000000 15 C 3.191373 3.973283 4.609538 4.014172 0.000000 16 C 3.735679 4.157047 3.389133 2.904960 1.496753 17 C 4.156952 3.735631 2.904807 3.389523 2.303952 18 C 3.973024 3.191389 4.014186 4.609846 2.273142 19 O 3.412674 3.412906 4.894028 4.894144 1.409618 20 H 4.181167 4.928162 3.428501 2.348862 2.267571 21 H 4.928073 4.180993 2.348822 3.429057 3.379301 22 O 4.667021 3.290044 4.622847 5.605309 3.404540 23 O 3.290122 4.667379 5.604945 4.622667 1.217211 16 17 18 19 20 16 C 0.000000 17 C 1.349641 0.000000 18 C 2.303952 1.496754 0.000000 19 O 2.356155 2.356156 1.409617 0.000000 20 H 1.090202 2.217178 3.379300 3.382790 0.000000 21 H 2.217179 1.090202 2.267571 3.382789 2.761726 22 O 3.505272 2.506932 1.217211 2.242164 4.565365 23 O 2.506933 3.505273 3.404540 2.242163 2.925818 21 22 23 21 H 0.000000 22 O 2.925817 0.000000 23 O 4.565366 4.447275 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777279 0.7292039 0.5863309 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 455.0085681190 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=899243. SCF Done: E(RAM1) = -0.861857171424E-01 A.U. after 11 cycles Convg = 0.6167D-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=811133. 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 -0.001578920 0.000012646 0.000995748 2 6 -0.000957943 0.000005278 0.000483166 3 6 -0.000958126 -0.000005262 0.000483275 4 6 -0.001578912 -0.000012561 0.000995794 5 6 -0.001416790 0.000002198 0.000852053 6 6 -0.001416830 -0.000002096 0.000852071 7 1 -0.000165613 -0.000003028 0.000111307 8 1 -0.000080672 0.000000877 -0.000029401 9 1 -0.000080707 -0.000000873 -0.000029359 10 1 -0.000165608 0.000003035 0.000111311 11 1 -0.000130260 0.000001139 0.000081110 12 1 -0.000130270 -0.000001129 0.000081114 13 1 -0.000014901 -0.000006077 0.000068443 14 1 -0.000014944 0.000006064 0.000068430 15 6 0.001023584 -0.000000538 -0.000593292 16 6 0.002081058 -0.000003831 -0.001586889 17 6 0.002081050 0.000003728 -0.001586868 18 6 0.001023569 0.000000492 -0.000593257 19 8 0.000590629 -0.000000015 -0.000051873 20 1 0.000228386 0.000005941 -0.000176581 21 1 0.000228383 -0.000005953 -0.000176578 22 8 0.000716913 -0.000030985 -0.000179821 23 8 0.000716924 0.000030948 -0.000179902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081058 RMS 0.000691568 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.24644 # 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 -1.752909 1.409302 0.555738 2 6 0 -2.619920 0.760935 -0.456895 3 6 0 -2.619933 -0.761069 -0.456707 4 6 0 -1.752806 -1.409202 0.555975 5 6 0 -1.025439 -0.724160 1.453206 6 6 0 -1.025509 0.724464 1.453097 7 1 0 -1.752581 2.510821 0.539491 8 1 0 -3.672167 1.126564 -0.295117 9 1 0 -3.672164 -1.126644 -0.294695 10 1 0 -1.752375 -2.510724 0.539894 11 1 0 -0.402855 -1.231690 2.206342 12 1 0 -0.403000 1.232166 2.206179 13 1 0 -2.310669 1.129178 -1.474611 14 1 0 -2.310829 -1.129564 -1.474376 15 6 0 1.545729 -1.136594 -0.343054 16 6 0 0.570696 -0.674762 -1.380593 17 6 0 0.570752 0.674786 -1.380582 18 6 0 1.545823 1.136520 -0.343035 19 8 0 2.128730 -0.000066 0.253078 20 1 0 -0.007884 -1.380669 -1.976837 21 1 0 -0.007767 1.380752 -1.976816 22 8 0 1.911109 2.223499 0.065116 23 8 0 1.910926 -2.223610 0.065078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482401 0.000000 3 C 2.547015 1.522004 0.000000 4 C 2.818504 2.547016 1.482401 0.000000 5 C 2.426174 2.897648 2.488281 1.342895 0.000000 6 C 1.342895 2.488282 2.897645 2.426174 1.448624 7 H 1.101639 2.192524 3.528452 3.920058 3.439290 8 H 2.118359 1.125647 2.167134 3.292176 3.672463 9 H 3.292081 2.167137 1.125648 2.118352 3.197233 10 H 3.920058 3.528453 2.192525 1.101639 2.134101 11 H 3.394404 3.997344 3.496963 2.139530 1.101095 12 H 2.139530 3.496964 3.997342 3.394404 2.186690 13 H 2.124119 1.125604 2.169056 3.298161 3.695780 14 H 3.298254 2.169053 1.125603 2.124126 3.222935 15 C 4.262679 4.578887 4.184097 3.429708 3.163472 16 C 3.673125 3.618629 3.322819 3.112613 3.252769 17 C 3.112596 3.322801 3.618798 3.673171 3.540514 18 C 3.429845 4.184189 4.579005 4.262614 3.646917 19 O 4.140657 4.861363 4.861349 4.140499 3.451580 20 H 4.152468 3.703974 3.085044 3.075825 3.637529 21 H 3.075738 3.085073 3.704259 4.152594 4.151068 22 O 3.785321 4.789761 5.450714 5.182831 4.386206 23 O 5.182904 5.450553 4.789569 3.785125 3.577358 6 7 8 9 10 6 C 0.000000 7 H 2.134100 0.000000 8 H 3.197302 2.509492 0.000000 9 H 3.672351 4.196643 2.253208 0.000000 10 H 3.439290 5.021546 4.196751 2.509543 0.000000 11 H 2.186690 4.313530 4.744161 4.117596 2.496835 12 H 1.101095 2.496834 4.117656 4.744026 4.313531 13 H 3.222872 2.505395 1.801357 2.886971 4.197476 14 H 3.695885 4.197583 2.886868 1.801357 2.505345 15 C 3.647047 4.996136 5.687761 5.218126 3.680396 16 C 3.540551 4.385462 4.735496 4.402867 3.529262 17 C 3.252730 3.529247 4.402807 4.735677 4.385502 18 C 3.163483 3.680628 5.218220 5.687850 4.996005 19 O 3.451696 4.631540 5.934662 5.934610 4.631268 20 H 4.151095 4.951724 4.747775 4.039935 3.264078 21 H 3.637419 3.263929 4.039870 4.748091 4.951876 22 O 3.577334 3.705430 5.701404 6.521185 6.004948 23 O 4.386387 6.005098 6.521069 5.701199 3.705086 11 12 13 14 15 11 H 0.000000 12 H 2.463855 0.000000 13 H 4.771044 4.147050 0.000000 14 H 4.147105 4.771170 2.258742 0.000000 15 C 3.210208 3.988377 4.613670 4.019077 0.000000 16 C 3.758201 4.177247 3.400780 2.918703 1.496819 17 C 4.177150 3.758154 2.918545 3.401175 2.303941 18 C 3.988118 3.210225 4.019086 4.613983 2.273115 19 O 3.426523 3.426755 4.895749 4.895870 1.409595 20 H 4.204424 4.947792 3.443019 2.370459 2.267716 21 H 4.947702 4.204252 2.370413 3.443578 3.379284 22 O 4.677350 3.304844 4.625117 5.606945 3.404458 23 O 3.304921 4.677708 5.606576 4.624940 1.217187 16 17 18 19 20 16 C 0.000000 17 C 1.349548 0.000000 18 C 2.303941 1.496819 0.000000 19 O 2.356176 2.356176 1.409595 0.000000 20 H 1.090214 2.217033 3.379284 3.382854 0.000000 21 H 2.217034 1.090214 2.267715 3.382854 2.761421 22 O 3.505239 2.507013 1.217187 2.242082 4.565319 23 O 2.507013 3.505239 3.404458 2.242082 2.926055 21 22 23 21 H 0.000000 22 O 2.926054 0.000000 23 O 4.565320 4.447110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1748998 0.7237156 0.5834871 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 454.4350874474 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=899243. SCF Done: E(RAM1) = -0.866249129408E-01 A.U. after 11 cycles Convg = 0.5902D-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=811133. 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=5.55D-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 -0.001483357 0.000009069 0.000934590 2 6 -0.000897303 0.000004865 0.000453797 3 6 -0.000897491 -0.000004844 0.000453913 4 6 -0.001483340 -0.000008986 0.000934620 5 6 -0.001407298 0.000002528 0.000865981 6 6 -0.001407342 -0.000002424 0.000866003 7 1 -0.000151878 -0.000002430 0.000101304 8 1 -0.000075398 0.000000576 -0.000026092 9 1 -0.000075434 -0.000000570 -0.000026048 10 1 -0.000151871 0.000002437 0.000101307 11 1 -0.000132078 0.000001073 0.000084008 12 1 -0.000132090 -0.000001063 0.000084014 13 1 -0.000015779 -0.000005253 0.000064094 14 1 -0.000015825 0.000005240 0.000064082 15 6 0.000978266 -0.000000010 -0.000571916 16 6 0.001983850 -0.000004191 -0.001502212 17 6 0.001983850 0.000004087 -0.001502202 18 6 0.000978249 -0.000000037 -0.000571890 19 8 0.000560854 -0.000000016 -0.000062058 20 1 0.000218974 0.000005764 -0.000167028 21 1 0.000218972 -0.000005776 -0.000167026 22 8 0.000701725 -0.000027614 -0.000205583 23 8 0.000701744 0.000027574 -0.000205658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983850 RMS 0.000662259 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.50527 # 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 -1.762988 1.409343 0.562156 2 6 0 -2.626022 0.760929 -0.453789 3 6 0 -2.626036 -0.761063 -0.453601 4 6 0 -1.762885 -1.409243 0.562392 5 6 0 -1.035295 -0.724161 1.459299 6 6 0 -1.035365 0.724465 1.459190 7 1 0 -1.764736 2.510869 0.547609 8 1 0 -3.678911 1.126750 -0.297039 9 1 0 -3.678910 -1.126828 -0.296613 10 1 0 -1.764529 -2.510771 0.548012 11 1 0 -0.413961 -1.231621 2.213486 12 1 0 -0.414107 1.232098 2.213324 13 1 0 -2.311655 1.128951 -1.470077 14 1 0 -2.311819 -1.129338 -1.469842 15 6 0 1.552471 -1.136581 -0.346973 16 6 0 0.584254 -0.674721 -1.390945 17 6 0 0.584310 0.674744 -1.390934 18 6 0 1.552565 1.136507 -0.346953 19 8 0 2.131690 -0.000066 0.252808 20 1 0 0.009409 -1.380540 -1.990913 21 1 0 0.009526 1.380622 -1.990891 22 8 0 1.914797 2.223426 0.064002 23 8 0 1.914614 -2.223537 0.063963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482367 0.000000 3 C 2.547013 1.521992 0.000000 4 C 2.818586 2.547013 1.482366 0.000000 5 C 2.426158 2.897552 2.488173 1.342820 0.000000 6 C 1.342820 2.488174 2.897550 2.426158 1.448626 7 H 1.101623 2.192465 3.528427 3.920140 3.439285 8 H 2.118687 1.125598 2.167232 3.292573 3.674139 9 H 3.292477 2.167234 1.125599 2.118679 3.199072 10 H 3.920141 3.528428 2.192465 1.101624 2.134058 11 H 3.394327 3.997227 3.496863 2.139452 1.101077 12 H 2.139452 3.496864 3.997225 3.394327 2.186636 13 H 2.123587 1.125659 2.168919 3.297652 3.693827 14 H 3.297746 2.168916 1.125658 2.123594 3.220799 15 C 4.277910 4.590399 4.196702 3.448604 3.182647 16 C 3.696954 3.639399 3.345449 3.140718 3.278609 17 C 3.140701 3.345430 3.639568 3.697000 3.564251 18 C 3.448741 4.196792 4.590518 4.277845 3.663558 19 O 4.153391 4.869725 4.869712 4.153232 3.465506 20 H 4.176482 3.727484 3.113303 3.108250 3.664178 21 H 3.108164 3.113329 3.727770 4.176607 4.174395 22 O 3.799604 4.798546 5.458411 5.193266 4.397518 23 O 5.193339 5.458249 4.798355 3.799408 3.591247 6 7 8 9 10 6 C 0.000000 7 H 2.134058 0.000000 8 H 3.199142 2.508642 0.000000 9 H 3.674025 4.196381 2.253578 0.000000 10 H 3.439285 5.021641 4.196490 2.508694 0.000000 11 H 2.186636 4.313464 4.746003 4.119644 2.496811 12 H 1.101077 2.496810 4.119704 4.745866 4.313464 13 H 3.220734 2.505968 1.801503 2.887030 4.197572 14 H 3.693934 4.197680 2.886926 1.801503 2.505917 15 C 3.663688 5.010792 5.700221 5.231632 3.700255 16 C 3.564289 4.407236 4.755681 4.424537 3.556321 17 C 3.278571 3.556307 4.424474 4.755864 4.407274 18 C 3.182658 3.700486 5.231723 5.700312 5.010661 19 O 3.465623 4.644765 5.944336 5.944286 4.644493 20 H 4.174423 4.973404 4.770683 4.066783 3.297032 21 H 3.664069 3.296884 4.066713 4.771001 4.973555 22 O 3.591224 3.722292 5.711621 6.530222 6.015341 23 O 4.397698 6.015491 6.530105 5.711418 3.721949 11 12 13 14 15 11 H 0.000000 12 H 2.463718 0.000000 13 H 4.768875 4.144727 0.000000 14 H 4.144784 4.769004 2.258289 0.000000 15 C 3.229835 4.004146 4.617951 4.024130 0.000000 16 C 3.781335 4.198027 3.412591 2.932599 1.496876 17 C 4.197930 3.781290 2.932436 3.412990 2.303930 18 C 4.003886 3.229854 4.024135 4.618268 2.273089 19 O 3.441123 3.441357 4.897584 4.897709 1.409574 20 H 4.228284 4.967982 3.457767 2.392220 2.267839 21 H 4.967891 4.228114 2.392168 3.458328 3.379269 22 O 4.688363 3.320559 4.627544 5.608742 3.404384 23 O 3.320634 4.688721 5.608369 4.627371 1.217164 16 17 18 19 20 16 C 0.000000 17 C 1.349465 0.000000 18 C 2.303930 1.496876 0.000000 19 O 2.356193 2.356193 1.409574 0.000000 20 H 1.090224 2.216908 3.379269 3.382908 0.000000 21 H 2.216908 1.090224 2.267839 3.382908 2.761162 22 O 3.505206 2.507079 1.217164 2.242010 4.565276 23 O 2.507080 3.505206 3.404384 2.242010 2.926254 21 22 23 21 H 0.000000 22 O 2.926254 0.000000 23 O 4.565276 4.446963 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720695 0.7182677 0.5806470 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 453.8637628524 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=899243. SCF Done: E(RAM1) = -0.870452660812E-01 A.U. after 11 cycles Convg = 0.6155D-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=811133. 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 -0.001395886 0.000006205 0.000878820 2 6 -0.000840541 0.000004524 0.000425892 3 6 -0.000840738 -0.000004497 0.000426014 4 6 -0.001395861 -0.000006125 0.000878840 5 6 -0.001392572 0.000002568 0.000872946 6 6 -0.001392625 -0.000002464 0.000872974 7 1 -0.000139690 -0.000001938 0.000092473 8 1 -0.000070468 0.000000302 -0.000023411 9 1 -0.000070505 -0.000000294 -0.000023365 10 1 -0.000139681 0.000001945 0.000092473 11 1 -0.000133032 0.000001036 0.000085931 12 1 -0.000133046 -0.000001026 0.000085940 13 1 -0.000016204 -0.000004542 0.000060104 14 1 -0.000016252 0.000004527 0.000060092 15 6 0.000935109 0.000000506 -0.000550915 16 6 0.001890421 -0.000004428 -0.001421254 17 6 0.001890401 0.000004320 -0.001421227 18 6 0.000935096 -0.000000555 -0.000550889 19 8 0.000532999 -0.000000013 -0.000070961 20 1 0.000209614 0.000005576 -0.000157759 21 1 0.000209613 -0.000005589 -0.000157759 22 8 0.000686912 -0.000024469 -0.000227448 23 8 0.000686936 0.000024429 -0.000227510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890421 RMS 0.000634333 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.76410 # 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 -1.772904 1.409372 0.568465 2 6 0 -2.631997 0.760923 -0.450746 3 6 0 -2.632013 -0.761057 -0.450557 4 6 0 -1.772800 -1.409271 0.568702 5 6 0 -1.045466 -0.724159 1.465692 6 6 0 -1.045535 0.724464 1.465584 7 1 0 -1.776430 2.510896 0.555367 8 1 0 -3.685495 1.126908 -0.298851 9 1 0 -3.685497 -1.126985 -0.298421 10 1 0 -1.776223 -2.510798 0.555770 11 1 0 -0.425598 -1.231558 2.221098 12 1 0 -0.425745 1.232036 2.220936 13 1 0 -2.312729 1.128755 -1.465626 14 1 0 -2.312898 -1.129144 -1.465391 15 6 0 1.559206 -1.136569 -0.350914 16 6 0 0.597745 -0.674684 -1.401173 17 6 0 0.597801 0.674707 -1.401162 18 6 0 1.559300 1.136494 -0.350894 19 8 0 2.134634 -0.000066 0.252480 20 1 0 0.026681 -1.380432 -2.004840 21 1 0 0.026798 1.380513 -2.004818 22 8 0 1.918567 2.223361 0.062726 23 8 0 1.918384 -2.223473 0.062687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482336 0.000000 3 C 2.547005 1.521980 0.000000 4 C 2.818643 2.547006 1.482335 0.000000 5 C 2.426136 2.897462 2.488073 1.342753 0.000000 6 C 1.342753 2.488074 2.897460 2.426136 1.448622 7 H 1.101608 2.192410 3.528397 3.920192 3.439271 8 H 2.118969 1.125556 2.167314 3.292910 3.675570 9 H 3.292812 2.167317 1.125556 2.118961 3.200645 10 H 3.920192 3.528397 2.192411 1.101608 2.134021 11 H 3.394251 3.997115 3.496767 2.139380 1.101058 12 H 2.139380 3.496768 3.997113 3.394251 2.186583 13 H 2.123130 1.125705 2.168800 3.297210 3.692136 14 H 3.297306 2.168797 1.125704 2.123138 3.218951 15 C 4.293021 4.601807 4.209187 3.467323 3.202258 16 C 3.720583 3.659988 3.367857 3.168518 3.304770 17 C 3.168502 3.367835 3.660158 3.720628 3.588315 18 C 3.467459 4.209275 4.601928 4.292956 3.680601 19 O 4.165959 4.877951 4.877939 4.165801 3.479832 20 H 4.200406 3.750890 3.141348 3.140395 3.691176 21 H 3.140310 3.141372 3.751175 4.200530 4.198074 22 O 3.813831 4.807287 5.466076 5.203674 4.409272 23 O 5.203747 5.465913 4.807098 3.813636 3.605659 6 7 8 9 10 6 C 0.000000 7 H 2.134021 0.000000 8 H 3.200715 2.507916 0.000000 9 H 3.675455 4.196149 2.253893 0.000000 10 H 3.439271 5.021694 4.196260 2.507969 0.000000 11 H 2.186583 4.313395 4.747571 4.121389 2.496790 12 H 1.101058 2.496789 4.121450 4.747433 4.313395 13 H 3.218885 2.506460 1.801625 2.887078 4.197645 14 H 3.692246 4.197756 2.886972 1.801625 2.506408 15 C 3.680732 5.025119 5.712524 5.244974 3.719633 16 C 3.588353 4.428620 4.775666 4.445986 3.582829 17 C 3.304733 3.582816 4.445919 4.775852 4.428658 18 C 3.202270 3.719864 5.245063 5.712616 5.024987 19 O 3.479949 4.657585 5.953818 5.953769 4.657313 20 H 4.198103 4.994827 4.793475 4.093454 3.329401 21 H 3.691068 3.329256 4.093380 4.793794 4.994976 22 O 3.605635 3.738767 5.721753 6.539172 6.025515 23 O 4.409452 6.025665 6.539054 5.721553 3.738423 11 12 13 14 15 11 H 0.000000 12 H 2.463594 0.000000 13 H 4.766998 4.142718 0.000000 14 H 4.142776 4.767130 2.257899 0.000000 15 C 3.250187 4.020539 4.622354 4.029306 0.000000 16 C 3.805021 4.219335 3.424530 2.946608 1.496928 17 C 4.219236 3.804978 2.946438 3.424933 2.303919 18 C 4.020278 3.250207 4.029305 4.622677 2.273063 19 O 3.456416 3.456651 4.899507 4.899637 1.409553 20 H 4.252677 4.988673 3.472695 2.414079 2.267945 21 H 4.988581 4.252510 2.414021 3.473259 3.379256 22 O 4.700015 3.337124 4.630106 5.610680 3.404316 23 O 3.337197 4.700375 5.610302 4.629938 1.217142 16 17 18 19 20 16 C 0.000000 17 C 1.349390 0.000000 18 C 2.303919 1.496928 0.000000 19 O 2.356207 2.356207 1.409553 0.000000 20 H 1.090232 2.216799 3.379256 3.382953 0.000000 21 H 2.216799 1.090232 2.267945 3.382953 2.760944 22 O 3.505173 2.507134 1.217142 2.241946 4.565236 23 O 2.507134 3.505173 3.404316 2.241946 2.926418 21 22 23 21 H 0.000000 22 O 2.926418 0.000000 23 O 4.565237 4.446834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692441 0.7128621 0.5778103 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 453.2949745427 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=899243. SCF Done: E(RAM1) = -0.874476370078E-01 A.U. after 11 cycles Convg = 0.6142D-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=811133. 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=9.93D-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 -0.001315576 0.000003894 0.000827686 2 6 -0.000787572 0.000004246 0.000399477 3 6 -0.000787775 -0.000004215 0.000399603 4 6 -0.001315539 -0.000003814 0.000827692 5 6 -0.001373112 0.000002387 0.000873516 6 6 -0.001373170 -0.000002285 0.000873550 7 1 -0.000128863 -0.000001547 0.000084671 8 1 -0.000065860 0.000000056 -0.000021247 9 1 -0.000065897 -0.000000045 -0.000021197 10 1 -0.000128854 0.000001553 0.000084670 11 1 -0.000133186 0.000001020 0.000086961 12 1 -0.000133200 -0.000001010 0.000086968 13 1 -0.000016275 -0.000003931 0.000056448 14 1 -0.000016327 0.000003915 0.000056436 15 6 0.000893925 0.000000992 -0.000530151 16 6 0.001800378 -0.000004575 -0.001343611 17 6 0.001800374 0.000004469 -0.001343606 18 6 0.000893908 -0.000001041 -0.000530129 19 8 0.000507129 -0.000000014 -0.000078807 20 1 0.000200345 0.000005383 -0.000148794 21 1 0.000200341 -0.000005396 -0.000148792 22 8 0.000672389 -0.000021579 -0.000245644 23 8 0.000672418 0.000021536 -0.000245699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800378 RMS 0.000607573 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.02294 # 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 -1.782675 1.409391 0.574678 2 6 0 -2.637849 0.760918 -0.447767 3 6 0 -2.637867 -0.761051 -0.447578 4 6 0 -1.782571 -1.409290 0.574914 5 6 0 -1.055924 -0.724155 1.472355 6 6 0 -1.055994 0.724461 1.472247 7 1 0 -1.787717 2.510908 0.562802 8 1 0 -3.691930 1.127040 -0.300581 9 1 0 -3.691934 -1.127116 -0.300145 10 1 0 -1.787509 -2.510809 0.563205 11 1 0 -0.437719 -1.231501 2.229130 12 1 0 -0.437867 1.231980 2.228969 13 1 0 -2.313868 1.128588 -1.461253 14 1 0 -2.314042 -1.128978 -1.461019 15 6 0 1.565935 -1.136557 -0.354874 16 6 0 0.611163 -0.674650 -1.411273 17 6 0 0.611219 0.674673 -1.411261 18 6 0 1.566029 1.136482 -0.354854 19 8 0 2.137566 -0.000066 0.252096 20 1 0 0.043908 -1.380342 -2.018597 21 1 0 0.044025 1.380422 -2.018576 22 8 0 1.922421 2.223305 0.061296 23 8 0 1.922239 -2.223417 0.061257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482307 0.000000 3 C 2.546994 1.521968 0.000000 4 C 2.818681 2.546994 1.482307 0.000000 5 C 2.426110 2.897378 2.487980 1.342693 0.000000 6 C 1.342693 2.487981 2.897377 2.426110 1.448616 7 H 1.101593 2.192360 3.528362 3.920220 3.439250 8 H 2.119211 1.125520 2.167382 3.293192 3.676786 9 H 3.293092 2.167385 1.125521 2.119202 3.201981 10 H 3.920220 3.528362 2.192360 1.101593 2.133988 11 H 3.394176 3.997010 3.496675 2.139314 1.101039 12 H 2.139314 3.496676 3.997008 3.394176 2.186532 13 H 2.122742 1.125744 2.168698 3.296829 3.690683 14 H 3.296927 2.168694 1.125743 2.122749 3.217364 15 C 4.308028 4.613117 4.221558 3.485883 3.222264 16 C 3.744020 3.680391 3.390039 3.196028 3.331207 17 C 3.196012 3.390015 3.680563 3.744064 3.612662 18 C 3.486019 4.221644 4.613238 4.307963 3.698013 19 O 4.178387 4.886051 4.886041 4.178228 3.494526 20 H 4.224226 3.774165 3.169155 3.172249 3.718462 21 H 3.172165 3.169175 3.774451 4.224349 4.222052 22 O 3.828022 4.815993 5.473715 5.214069 4.421442 23 O 5.214142 5.473551 4.815806 3.827827 3.620558 6 7 8 9 10 6 C 0.000000 7 H 2.133988 0.000000 8 H 3.202053 2.507298 0.000000 9 H 3.676668 4.195944 2.254157 0.000000 10 H 3.439250 5.021718 4.196057 2.507352 0.000000 11 H 2.186532 4.313325 4.748899 4.122869 2.496772 12 H 1.101039 2.496771 4.122931 4.748758 4.313325 13 H 3.217295 2.506879 1.801726 2.887116 4.197702 14 H 3.690795 4.197814 2.887007 1.801726 2.506826 15 C 3.698144 5.039158 5.724681 5.258162 3.738586 16 C 3.612701 4.449649 4.795449 4.467210 3.608831 17 C 3.331171 3.608820 4.467139 4.795638 4.449686 18 C 3.222277 3.738817 5.258248 5.724775 5.039026 19 O 3.494644 4.670051 5.963123 5.963076 4.669778 20 H 4.222081 5.016004 4.816122 4.119917 3.361212 21 H 3.718355 3.361069 4.119838 4.816444 5.016152 22 O 3.620535 3.754910 5.731814 6.548049 6.035506 23 O 4.421623 6.035657 6.547930 5.731616 3.754567 11 12 13 14 15 11 H 0.000000 12 H 2.463481 0.000000 13 H 4.765384 4.140992 0.000000 14 H 4.141051 4.765519 2.257566 0.000000 15 C 3.271195 4.037504 4.626860 4.034581 0.000000 16 C 3.829199 4.241116 3.436564 2.960694 1.496973 17 C 4.241016 3.829158 2.960519 3.436973 2.303908 18 C 4.037242 3.271218 4.034574 4.627187 2.273038 19 O 3.472346 3.472582 4.901499 4.901634 1.409533 20 H 4.277535 5.009806 3.487760 2.435982 2.268033 21 H 5.009712 4.277370 2.435916 3.488328 3.379245 22 O 4.712266 3.354474 4.632786 5.612742 3.404255 23 O 3.354544 4.712626 5.612359 4.632623 1.217120 16 17 18 19 20 16 C 0.000000 17 C 1.349323 0.000000 18 C 2.303908 1.496973 0.000000 19 O 2.356218 2.356218 1.409533 0.000000 20 H 1.090239 2.216705 3.379245 3.382988 0.000000 21 H 2.216706 1.090239 2.268033 3.382988 2.760763 22 O 3.505140 2.507178 1.217120 2.241890 4.565199 23 O 2.507178 3.505140 3.404255 2.241890 2.926550 21 22 23 21 H 0.000000 22 O 2.926550 0.000000 23 O 4.565199 4.446722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664307 0.7074999 0.5749760 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 452.7290181347 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=899243. SCF Done: E(RAM1) = -0.878327477105E-01 A.U. after 11 cycles Convg = 0.5535D-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=811133. 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 -0.001241605 0.000002005 0.000780552 2 6 -0.000738253 0.000004018 0.000374547 3 6 -0.000738467 -0.000003983 0.000374678 4 6 -0.001241562 -0.000001927 0.000780548 5 6 -0.001349338 0.000002047 0.000868235 6 6 -0.001349405 -0.000001946 0.000868276 7 1 -0.000119222 -0.000001241 0.000077759 8 1 -0.000061557 -0.000000162 -0.000019493 9 1 -0.000061595 0.000000175 -0.000019440 10 1 -0.000119211 0.000001247 0.000077756 11 1 -0.000132616 0.000001021 0.000087184 12 1 -0.000132632 -0.000001012 0.000087193 13 1 -0.000016089 -0.000003410 0.000053095 14 1 -0.000016144 0.000003393 0.000053082 15 6 0.000854517 0.000001427 -0.000509575 16 6 0.001713455 -0.000004641 -0.001269019 17 6 0.001713446 0.000004534 -0.001269007 18 6 0.000854498 -0.000001475 -0.000509559 19 8 0.000483240 -0.000000016 -0.000085738 20 1 0.000191193 0.000005189 -0.000140125 21 1 0.000191189 -0.000005202 -0.000140123 22 8 0.000658062 -0.000018948 -0.000260389 23 8 0.000658096 0.000018908 -0.000260436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713455 RMS 0.000581796 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.28177 # 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 -1.792320 1.409402 0.580803 2 6 0 -2.643587 0.760912 -0.444850 3 6 0 -2.643606 -0.761045 -0.444660 4 6 0 -1.792216 -1.409300 0.581039 5 6 0 -1.066646 -0.724150 1.479259 6 6 0 -1.066717 0.724456 1.479151 7 1 0 -1.798647 2.510909 0.569951 8 1 0 -3.698226 1.127151 -0.302250 9 1 0 -3.698233 -1.127225 -0.301809 10 1 0 -1.798437 -2.510809 0.570353 11 1 0 -0.450281 -1.231449 2.237537 12 1 0 -0.450432 1.231929 2.237377 13 1 0 -2.315053 1.128447 -1.456954 14 1 0 -2.315233 -1.128838 -1.456720 15 6 0 1.572660 -1.136545 -0.358849 16 6 0 0.624503 -0.674621 -1.421238 17 6 0 0.624559 0.674642 -1.421227 18 6 0 1.572753 1.136470 -0.358829 19 8 0 2.140490 -0.000066 0.251654 20 1 0 0.061071 -1.380269 -2.032170 21 1 0 0.061187 1.380347 -2.032148 22 8 0 1.926362 2.223258 0.059722 23 8 0 1.926180 -2.223369 0.059682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482282 0.000000 3 C 2.546979 1.521957 0.000000 4 C 2.818703 2.546979 1.482281 0.000000 5 C 2.426082 2.897300 2.487896 1.342640 0.000000 6 C 1.342640 2.487896 2.897299 2.426081 1.448606 7 H 1.101578 2.192313 3.528324 3.920230 3.439225 8 H 2.119416 1.125491 2.167438 3.293426 3.677812 9 H 3.293324 2.167441 1.125492 2.119407 3.203111 10 H 3.920230 3.528325 2.192313 1.101578 2.133959 11 H 3.394103 3.996911 3.496588 2.139253 1.101019 12 H 2.139253 3.496589 3.996909 3.394103 2.186483 13 H 2.122413 1.125775 2.168609 3.296504 3.689442 14 H 3.296605 2.168606 1.125774 2.122421 3.216009 15 C 4.322948 4.624335 4.233823 3.504308 3.242629 16 C 3.767274 3.700608 3.411995 3.223259 3.357874 17 C 3.223244 3.411969 3.700781 3.767318 3.637253 18 C 3.504443 4.233907 4.624458 4.322883 3.715764 19 O 4.190697 4.894037 4.894029 4.190539 3.509563 20 H 4.247935 3.797290 3.196702 3.203807 3.745981 21 H 3.203724 3.196720 3.797577 4.248057 4.246280 22 O 3.842198 4.824674 5.481338 5.224468 4.434004 23 O 5.224542 5.481173 4.824489 3.842003 3.635913 6 7 8 9 10 6 C 0.000000 7 H 2.133958 0.000000 8 H 3.203184 2.506775 0.000000 9 H 3.677692 4.195761 2.254376 0.000000 10 H 3.439225 5.021718 4.195877 2.506830 0.000000 11 H 2.186483 4.313256 4.750016 4.124115 2.496755 12 H 1.101019 2.496755 4.124179 4.749872 4.313256 13 H 3.215939 2.507234 1.801808 2.887144 4.197744 14 H 3.689557 4.197859 2.887033 1.801808 2.507180 15 C 3.715895 5.052949 5.736703 5.271209 3.757168 16 C 3.637292 4.470356 4.815029 4.488209 3.634372 17 C 3.357839 3.634362 4.488134 4.815220 4.470391 18 C 3.242642 3.757400 5.271291 5.736799 5.052816 19 O 3.509681 4.682212 5.972272 5.972227 4.681938 20 H 4.246310 5.036948 4.838604 4.146148 3.392495 21 H 3.745875 3.392355 4.146064 4.838929 5.037094 22 O 3.635891 3.770778 5.741817 6.556867 6.045350 23 O 4.434185 6.045502 6.556746 5.741622 3.770435 11 12 13 14 15 11 H 0.000000 12 H 2.463379 0.000000 13 H 4.764005 4.139518 0.000000 14 H 4.139578 4.764143 2.257285 0.000000 15 C 3.292798 4.054992 4.631450 4.039937 0.000000 16 C 3.853810 4.263318 3.448669 2.974831 1.497012 17 C 4.263217 3.853772 2.974648 3.449083 2.303897 18 C 4.054729 3.292822 4.039923 4.631784 2.273015 19 O 3.488859 3.489095 4.903544 4.903686 1.409514 20 H 4.302793 5.031327 3.502926 2.457881 2.268106 21 H 5.031232 4.302631 2.457808 3.503498 3.379234 22 O 4.725073 3.372545 4.635571 5.614915 3.404200 23 O 3.372614 4.725434 5.614527 4.635414 1.217100 16 17 18 19 20 16 C 0.000000 17 C 1.349263 0.000000 18 C 2.303897 1.497012 0.000000 19 O 2.356228 2.356228 1.409514 0.000000 20 H 1.090244 2.216625 3.379234 3.383016 0.000000 21 H 2.216626 1.090244 2.268106 3.383016 2.760616 22 O 3.505107 2.507212 1.217100 2.241843 4.565164 23 O 2.507212 3.505108 3.404200 2.241843 2.926653 21 22 23 21 H 0.000000 22 O 2.926653 0.000000 23 O 4.565164 4.446627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636360 0.7021813 0.5721430 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 452.1661135171 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=899243. SCF Done: E(RAM1) = -0.882012064159E-01 A.U. after 11 cycles Convg = 0.5142D-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=811133. 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 -0.001173180 0.000000445 0.000736795 2 6 -0.000692450 0.000003837 0.000351096 3 6 -0.000692675 -0.000003796 0.000351235 4 6 -0.001173129 -0.000000370 0.000736780 5 6 -0.001321702 0.000001614 0.000857712 6 6 -0.001321777 -0.000001515 0.000857761 7 1 -0.000110615 -0.000001009 0.000071618 8 1 -0.000057541 -0.000000351 -0.000018061 9 1 -0.000057581 0.000000365 -0.000018004 10 1 -0.000110602 0.000001014 0.000071614 11 1 -0.000131382 0.000001032 0.000086686 12 1 -0.000131401 -0.000001024 0.000086697 13 1 -0.000015723 -0.000002969 0.000050017 14 1 -0.000015783 0.000002950 0.000050003 15 6 0.000816724 0.000001807 -0.000489138 16 6 0.001629396 -0.000004643 -0.001197233 17 6 0.001629389 0.000004536 -0.001197226 18 6 0.000816704 -0.000001857 -0.000489122 19 8 0.000461267 -0.000000013 -0.000091875 20 1 0.000182178 0.000004993 -0.000131756 21 1 0.000182175 -0.000005005 -0.000131755 22 8 0.000643835 -0.000016582 -0.000271902 23 8 0.000643872 0.000016540 -0.000271943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629396 RMS 0.000556852 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.54061 # 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 -1.801859 1.409408 0.586849 2 6 0 -2.649219 0.760907 -0.441993 3 6 0 -2.649240 -0.761039 -0.441801 4 6 0 -1.801754 -1.409305 0.587085 5 6 0 -1.077609 -0.724144 1.486374 6 6 0 -1.077681 0.724451 1.486266 7 1 0 -1.809265 2.510902 0.576846 8 1 0 -3.704396 1.127240 -0.303877 9 1 0 -3.704406 -1.127313 -0.303430 10 1 0 -1.809054 -2.510801 0.577248 11 1 0 -0.463246 -1.231403 2.246274 12 1 0 -0.463398 1.231883 2.246115 13 1 0 -2.316270 1.128328 -1.452722 14 1 0 -2.316456 -1.128721 -1.452488 15 6 0 1.579381 -1.136534 -0.362836 16 6 0 0.637762 -0.674594 -1.431066 17 6 0 0.637818 0.674614 -1.431054 18 6 0 1.579475 1.136458 -0.362816 19 8 0 2.143415 -0.000066 0.251155 20 1 0 0.078154 -1.380210 -2.045546 21 1 0 0.078270 1.380288 -2.045524 22 8 0 1.930392 2.223217 0.058011 23 8 0 1.930210 -2.223329 0.057971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482258 0.000000 3 C 2.546962 1.521946 0.000000 4 C 2.818713 2.546962 1.482258 0.000000 5 C 2.426051 2.897228 2.487819 1.342591 0.000000 6 C 1.342591 2.487819 2.897227 2.426051 1.448595 7 H 1.101564 2.192268 3.528285 3.920227 3.439197 8 H 2.119589 1.125467 2.167482 3.293619 3.678672 9 H 3.293514 2.167485 1.125468 2.119580 3.204060 10 H 3.920227 3.528286 2.192268 1.101564 2.133932 11 H 3.394032 3.996818 3.496506 2.139196 1.101000 12 H 2.139196 3.496507 3.996816 3.394032 2.186436 13 H 2.122139 1.125800 2.168534 3.296229 3.688389 14 H 3.296332 2.168531 1.125799 2.122146 3.214862 15 C 4.337799 4.635472 4.245995 3.522617 3.263318 16 C 3.790355 3.720641 3.433730 3.250226 3.384732 17 C 3.250212 3.433701 3.720816 3.790398 3.662049 18 C 3.522752 4.246076 4.635597 4.337733 3.733824 19 O 4.202914 4.901925 4.901918 4.202756 3.524918 20 H 4.271524 3.820252 3.223980 3.235065 3.773681 21 H 3.234983 3.223994 3.820539 4.271644 4.270713 22 O 3.856378 4.833342 5.488955 5.234888 4.446935 23 O 5.234962 5.488788 4.833159 3.856184 3.651694 6 7 8 9 10 6 C 0.000000 7 H 2.133932 0.000000 8 H 3.204135 2.506335 0.000000 9 H 3.678549 4.195599 2.254553 0.000000 10 H 3.439197 5.021703 4.195718 2.506390 0.000000 11 H 2.186437 4.313188 4.750949 4.125159 2.496739 12 H 1.101000 2.496739 4.125225 4.750802 4.313188 13 H 3.214789 2.507531 1.801872 2.887163 4.197774 14 H 3.688508 4.197892 2.887049 1.801871 2.507475 15 C 3.733956 5.066528 5.748604 5.284129 3.775429 16 C 3.662089 4.490772 4.834408 4.508984 3.659493 17 C 3.384698 3.659485 4.508905 4.834603 4.490805 18 C 3.263332 3.775661 5.284208 5.748702 5.066394 19 O 3.525037 4.694114 5.981285 5.981242 4.693840 20 H 4.270744 5.057672 4.860906 4.172132 3.423279 21 H 3.773577 3.423142 4.172042 4.861233 5.057815 22 O 3.651673 3.786421 5.751779 6.565641 6.055080 23 O 4.447117 6.055233 6.565519 5.751588 3.786078 11 12 13 14 15 11 H 0.000000 12 H 2.463286 0.000000 13 H 4.762835 4.138267 0.000000 14 H 4.138330 4.762977 2.257050 0.000000 15 C 3.314933 4.072956 4.636114 4.045362 0.000000 16 C 3.878799 4.285892 3.460824 2.988996 1.497047 17 C 4.285788 3.878763 2.988806 3.461245 2.303885 18 C 4.072692 3.314960 4.045342 4.636454 2.272992 19 O 3.505905 3.506143 4.905635 4.905783 1.409495 20 H 4.328391 5.053184 3.518163 2.479743 2.268165 21 H 5.053087 4.328232 2.479661 3.518740 3.379225 22 O 4.738396 3.391279 4.638452 5.617190 3.404152 23 O 3.391345 4.738758 5.616796 4.638301 1.217080 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 C 2.303885 1.497047 0.000000 19 O 2.356235 2.356235 1.409495 0.000000 20 H 1.090248 2.216557 3.379225 3.383036 0.000000 21 H 2.216558 1.090248 2.268165 3.383036 2.760498 22 O 3.505075 2.507237 1.217080 2.241802 4.565132 23 O 2.507237 3.505075 3.404152 2.241802 2.926730 21 22 23 21 H 0.000000 22 O 2.926729 0.000000 23 O 4.565132 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608664 0.6969060 0.5693098 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 451.6064131146 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=899243. SCF Done: E(RAM1) = -0.885535308541E-01 A.U. after 11 cycles Convg = 0.5504D-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=811133. 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 -0.001109620 -0.000000853 0.000695925 2 6 -0.000649996 0.000003691 0.000329087 3 6 -0.000650234 -0.000003646 0.000329237 4 6 -0.001109561 0.000000925 0.000695901 5 6 -0.001290610 0.000001106 0.000842514 6 6 -0.001290694 -0.000001010 0.000842570 7 1 -0.000102892 -0.000000836 0.000066135 8 1 -0.000053796 -0.000000513 -0.000016866 9 1 -0.000053839 0.000000531 -0.000016805 10 1 -0.000102879 0.000000842 0.000066128 11 1 -0.000129555 0.000001052 0.000085556 12 1 -0.000129576 -0.000001044 0.000085567 13 1 -0.000015250 -0.000002594 0.000047182 14 1 -0.000015314 0.000002573 0.000047169 15 6 0.000780407 0.000002149 -0.000468814 16 6 0.001548023 -0.000004601 -0.001128080 17 6 0.001548012 0.000004495 -0.001128072 18 6 0.000780386 -0.000002198 -0.000468802 19 8 0.000441125 -0.000000013 -0.000097280 20 1 0.000173319 0.000004798 -0.000123689 21 1 0.000173314 -0.000004811 -0.000123688 22 8 0.000629596 -0.000014456 -0.000280420 23 8 0.000629636 0.000014414 -0.000280454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548023 RMS 0.000532625 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.79945 # 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 -1.811307 1.409409 0.592823 2 6 0 -2.654756 0.760901 -0.439192 3 6 0 -2.654779 -0.761034 -0.438999 4 6 0 -1.811202 -1.409305 0.593059 5 6 0 -1.088794 -0.724137 1.493673 6 6 0 -1.088866 0.724445 1.493566 7 1 0 -1.819615 2.510888 0.583518 8 1 0 -3.710453 1.127312 -0.305475 9 1 0 -3.710466 -1.127382 -0.305022 10 1 0 -1.819402 -2.510787 0.583919 11 1 0 -0.476574 -1.231360 2.255297 12 1 0 -0.476728 1.231842 2.255141 13 1 0 -2.317510 1.128230 -1.448550 14 1 0 -2.317704 -1.128626 -1.448317 15 6 0 1.586104 -1.136523 -0.366832 16 6 0 0.650938 -0.674570 -1.440752 17 6 0 0.650994 0.674589 -1.440741 18 6 0 1.586197 1.136447 -0.366812 19 8 0 2.146346 -0.000067 0.250598 20 1 0 0.095144 -1.380165 -2.058714 21 1 0 0.095260 1.380241 -2.058692 22 8 0 1.934514 2.223184 0.056172 23 8 0 1.934332 -2.223297 0.056132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482236 0.000000 3 C 2.546943 1.521935 0.000000 4 C 2.818714 2.546944 1.482236 0.000000 5 C 2.426020 2.897162 2.487749 1.342548 0.000000 6 C 1.342548 2.487749 2.897160 2.426020 1.448582 7 H 1.101550 2.192225 3.528245 3.920214 3.439167 8 H 2.119734 1.125448 2.167516 3.293774 3.679388 9 H 3.293666 2.167519 1.125449 2.119725 3.204852 10 H 3.920214 3.528246 2.192226 1.101551 2.133908 11 H 3.393964 3.996731 3.496429 2.139143 1.100981 12 H 2.139143 3.496430 3.996729 3.393964 2.186392 13 H 2.121911 1.125819 2.168470 3.295998 3.687504 14 H 3.296105 2.168467 1.125818 2.121919 3.213897 15 C 4.352598 4.646541 4.258085 3.540831 3.284298 16 C 3.813272 3.740496 3.455250 3.276943 3.411741 17 C 3.276930 3.455218 3.740673 3.813314 3.687015 18 C 3.540967 4.258164 4.646668 4.352531 3.752166 19 O 4.215063 4.909732 4.909727 4.214904 3.540571 20 H 4.294989 3.843041 3.250982 3.266023 3.801517 21 H 3.265942 3.250992 3.843329 4.295107 4.295309 22 O 3.870582 4.842010 5.496577 5.245342 4.460213 23 O 5.245417 5.496409 4.841830 3.870388 3.667873 6 7 8 9 10 6 C 0.000000 7 H 2.133908 0.000000 8 H 3.204929 2.505965 0.000000 9 H 3.679262 4.195454 2.254694 0.000000 10 H 3.439167 5.021676 4.195576 2.506022 0.000000 11 H 2.186392 4.313123 4.751722 4.126028 2.496724 12 H 1.100981 2.496723 4.126094 4.751571 4.313123 13 H 3.213823 2.507777 1.801919 2.887173 4.197796 14 H 3.687626 4.197917 2.887056 1.801918 2.507720 15 C 3.752298 5.079930 5.760401 5.296938 3.793415 16 C 3.687056 4.510925 4.853593 4.529544 3.684232 17 C 3.411708 3.684226 4.529459 4.853791 4.510956 18 C 3.284313 3.793649 5.297013 5.760501 5.079794 19 O 3.540689 4.705802 5.990183 5.990142 4.705527 20 H 4.295341 5.078187 4.883017 4.197857 3.453593 21 H 3.801415 3.453459 4.197760 4.883347 5.078329 22 O 3.667853 3.801888 5.761716 6.574386 6.064725 23 O 4.460395 6.064879 6.574263 5.761528 3.801544 11 12 13 14 15 11 H 0.000000 12 H 2.463202 0.000000 13 H 4.761849 4.137214 0.000000 14 H 4.137278 4.761995 2.256856 0.000000 15 C 3.337543 4.091353 4.640843 4.050850 0.000000 16 C 3.904111 4.308789 3.473015 3.003175 1.497077 17 C 4.308683 3.904078 3.002976 3.473443 2.303874 18 C 4.091087 3.337573 4.050822 4.641190 2.272969 19 O 3.523438 3.523678 4.907766 4.907922 1.409477 20 H 4.354274 5.075328 3.533447 2.501538 2.268212 21 H 5.075230 4.354118 2.501448 3.534029 3.379217 22 O 4.752197 3.410617 4.641425 5.619562 3.404108 23 O 3.410680 4.752561 5.619161 4.641281 1.217062 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 C 2.303874 1.497077 0.000000 19 O 2.356240 2.356240 1.409477 0.000000 20 H 1.090251 2.216500 3.379217 3.383049 0.000000 21 H 2.216500 1.090251 2.268212 3.383049 2.760406 22 O 3.505043 2.507253 1.217062 2.241767 4.565101 23 O 2.507253 3.505043 3.404108 2.241767 2.926783 21 22 23 21 H 0.000000 22 O 2.926783 0.000000 23 O 4.565101 4.446481 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581278 0.6916731 0.5664749 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 451.0500104530 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=899243. SCF Done: E(RAM1) = -0.888901698186E-01 A.U. after 11 cycles Convg = 0.5161D-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=811133. 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 -0.001050312 -0.000001940 0.000657498 2 6 -0.000610726 0.000003574 0.000308497 3 6 -0.000610981 -0.000003526 0.000308655 4 6 -0.001050245 0.000002012 0.000657465 5 6 -0.001256467 0.000000564 0.000823219 6 6 -0.001256558 -0.000000473 0.000823282 7 1 -0.000095935 -0.000000711 0.000061212 8 1 -0.000050311 -0.000000652 -0.000015846 9 1 -0.000050357 0.000000672 -0.000015780 10 1 -0.000095918 0.000000716 0.000061203 11 1 -0.000127193 0.000001075 0.000083870 12 1 -0.000127216 -0.000001067 0.000083883 13 1 -0.000014725 -0.000002279 0.000044565 14 1 -0.000014794 0.000002255 0.000044550 15 6 0.000745435 0.000002440 -0.000448616 16 6 0.001469191 -0.000004519 -0.001061441 17 6 0.001469178 0.000004413 -0.001061434 18 6 0.000745411 -0.000002487 -0.000448606 19 8 0.000422695 -0.000000014 -0.000102002 20 1 0.000164631 0.000004606 -0.000115921 21 1 0.000164625 -0.000004618 -0.000115919 22 8 0.000615265 -0.000012574 -0.000286153 23 8 0.000615307 0.000012532 -0.000286180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469191 RMS 0.000509028 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.05829 # 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 -1.820682 1.409406 0.598733 2 6 0 -2.660211 0.760896 -0.436444 3 6 0 -2.660237 -0.761028 -0.436249 4 6 0 -1.820576 -1.409302 0.598968 5 6 0 -1.100179 -0.724129 1.501130 6 6 0 -1.100252 0.724438 1.501024 7 1 0 -1.829735 2.510871 0.589992 8 1 0 -3.716410 1.127368 -0.307055 9 1 0 -3.716427 -1.127435 -0.306595 10 1 0 -1.829521 -2.510769 0.590392 11 1 0 -0.490230 -1.231322 2.264568 12 1 0 -0.490387 1.231804 2.264412 13 1 0 -2.318770 1.128151 -1.444432 14 1 0 -2.318972 -1.128548 -1.444199 15 6 0 1.592830 -1.136512 -0.370833 16 6 0 0.664029 -0.674548 -1.450295 17 6 0 0.664084 0.674566 -1.450283 18 6 0 1.592923 1.136436 -0.370813 19 8 0 2.149293 -0.000067 0.249984 20 1 0 0.112031 -1.380131 -2.071667 21 1 0 0.112146 1.380206 -2.071644 22 8 0 1.938731 2.223158 0.054214 23 8 0 1.938550 -2.223270 0.054174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482216 0.000000 3 C 2.546924 1.521924 0.000000 4 C 2.818707 2.546924 1.482215 0.000000 5 C 2.425988 2.897101 2.487685 1.342509 0.000000 6 C 1.342509 2.487686 2.897100 2.425988 1.448568 7 H 1.101537 2.192184 3.528204 3.920194 3.439135 8 H 2.119854 1.125433 2.167541 3.293897 3.679978 9 H 3.293786 2.167544 1.125434 2.119845 3.205507 10 H 3.920194 3.528205 2.192185 1.101537 2.133885 11 H 3.393899 3.996650 3.496357 2.139093 1.100963 12 H 2.139093 3.496357 3.996649 3.393899 2.186349 13 H 2.121726 1.125833 2.168417 3.295808 3.686766 14 H 3.295918 2.168413 1.125832 2.121734 3.213095 15 C 4.367359 4.657555 4.270111 3.558971 3.305542 16 C 3.836035 3.760182 3.476566 3.303423 3.438866 17 C 3.303411 3.476530 3.760360 3.836076 3.712118 18 C 3.559106 4.270186 4.657684 4.367292 3.770766 19 O 4.227167 4.917477 4.917474 4.227008 3.556502 20 H 4.318325 3.865654 3.277705 3.296682 3.829448 21 H 3.296603 3.277711 3.865942 4.318442 4.320032 22 O 3.884827 4.850693 5.504218 5.255845 4.473817 23 O 5.255921 5.504049 4.850516 3.884633 3.684424 6 7 8 9 10 6 C 0.000000 7 H 2.133885 0.000000 8 H 3.205586 2.505657 0.000000 9 H 3.679849 4.195324 2.254803 0.000000 10 H 3.439135 5.021640 4.195450 2.505716 0.000000 11 H 2.186349 4.313060 4.752357 4.126744 2.496708 12 H 1.100963 2.496708 4.126812 4.752202 4.313060 13 H 3.213017 2.507978 1.801951 2.887176 4.197810 14 H 3.686892 4.197935 2.887055 1.801950 2.507919 15 C 3.770899 5.093186 5.772110 5.309653 3.811171 16 C 3.712160 4.530842 4.872591 4.549895 3.708625 17 C 3.438835 3.708622 4.549806 4.872793 4.530870 18 C 3.305558 3.811405 5.309724 5.772212 5.093049 19 O 3.556621 4.717317 5.998989 5.998951 4.717040 20 H 4.320065 5.098508 4.904933 4.223319 3.483464 21 H 3.829347 3.483334 4.223215 4.905266 5.098646 22 O 3.684405 3.817221 5.771645 6.583119 6.074312 23 O 4.474000 6.074468 6.582995 5.771461 3.816876 11 12 13 14 15 11 H 0.000000 12 H 2.463126 0.000000 13 H 4.761024 4.136334 0.000000 14 H 4.136401 4.761175 2.256699 0.000000 15 C 3.360575 4.110138 4.645635 4.056399 0.000000 16 C 3.929696 4.331963 3.485232 3.017358 1.497104 17 C 4.331855 3.929667 3.017150 3.485668 2.303863 18 C 4.109871 3.360609 4.056361 4.645991 2.272948 19 O 3.541415 3.541657 4.909940 4.910104 1.409459 20 H 4.380387 5.097715 3.548759 2.523249 2.268248 21 H 5.097614 4.380235 2.523149 3.549348 3.379209 22 O 4.766439 3.430506 4.644490 5.622029 3.404070 23 O 3.430565 4.766805 5.621620 4.644354 1.217044 16 17 18 19 20 16 C 0.000000 17 C 1.349114 0.000000 18 C 2.303863 1.497104 0.000000 19 O 2.356243 2.356243 1.409459 0.000000 20 H 1.090253 2.216453 3.379209 3.383057 0.000000 21 H 2.216453 1.090253 2.268248 3.383057 2.760337 22 O 3.505012 2.507263 1.217044 2.241738 4.565073 23 O 2.507263 3.505012 3.404070 2.241738 2.926816 21 22 23 21 H 0.000000 22 O 2.926816 0.000000 23 O 4.565073 4.446428 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554260 0.6864815 0.5636367 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 450.4969504065 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=899243. SCF Done: E(RAM1) = -0.892115225939E-01 A.U. after 11 cycles Convg = 0.4992D-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=811133. 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 -0.000994737 -0.000002853 0.000621167 2 6 -0.000574472 0.000003478 0.000289270 3 6 -0.000574744 -0.000003427 0.000289444 4 6 -0.000994661 0.000002923 0.000621122 5 6 -0.001219650 0.000000024 0.000800376 6 6 -0.001219754 0.000000065 0.000800448 7 1 -0.000089634 -0.000000622 0.000056765 8 1 -0.000047072 -0.000000766 -0.000014942 9 1 -0.000047121 0.000000788 -0.000014870 10 1 -0.000089615 0.000000626 0.000056753 11 1 -0.000124358 0.000001099 0.000081711 12 1 -0.000124383 -0.000001093 0.000081725 13 1 -0.000014193 -0.000002012 0.000042138 14 1 -0.000014268 0.000001986 0.000042122 15 6 0.000711725 0.000002692 -0.000428546 16 6 0.001392814 -0.000004407 -0.000997241 17 6 0.001392799 0.000004303 -0.000997232 18 6 0.000711702 -0.000002739 -0.000428536 19 8 0.000405835 -0.000000013 -0.000106083 20 1 0.000156128 0.000004417 -0.000108452 21 1 0.000156123 -0.000004429 -0.000108450 22 8 0.000600745 -0.000010907 -0.000289334 23 8 0.000600790 0.000010865 -0.000289354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392814 RMS 0.000486002 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.31713 # 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 -1.829999 1.409400 0.604583 2 6 0 -2.665597 0.760891 -0.433743 3 6 0 -2.665625 -0.761023 -0.433546 4 6 0 -1.829892 -1.409295 0.604818 5 6 0 -1.111749 -0.724122 1.508721 6 6 0 -1.111823 0.724431 1.508615 7 1 0 -1.839662 2.510851 0.596292 8 1 0 -3.722282 1.127409 -0.308623 9 1 0 -3.722303 -1.127473 -0.308153 10 1 0 -1.839445 -2.510748 0.596690 11 1 0 -0.504180 -1.231287 2.274045 12 1 0 -0.504340 1.231771 2.273892 13 1 0 -2.320049 1.128087 -1.440362 14 1 0 -2.320260 -1.128487 -1.440129 15 6 0 1.599564 -1.136503 -0.374838 16 6 0 0.677034 -0.674528 -1.459691 17 6 0 0.677090 0.674546 -1.459680 18 6 0 1.599657 1.136425 -0.374818 19 8 0 2.152265 -0.000067 0.249311 20 1 0 0.128806 -1.380108 -2.084398 21 1 0 0.128921 1.380181 -2.084376 22 8 0 1.943046 2.223137 0.052144 23 8 0 1.942865 -2.223250 0.052103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482197 0.000000 3 C 2.546904 1.521914 0.000000 4 C 2.818695 2.546904 1.482197 0.000000 5 C 2.425956 2.897045 2.487628 1.342473 0.000000 6 C 1.342473 2.487629 2.897044 2.425956 1.448553 7 H 1.101524 2.192145 3.528164 3.920168 3.439103 8 H 2.119952 1.125422 2.167557 3.293992 3.680460 9 H 3.293877 2.167561 1.125423 2.119943 3.206044 10 H 3.920168 3.528164 2.192145 1.101524 2.133865 11 H 3.393837 3.996575 3.496290 2.139046 1.100944 12 H 2.139046 3.496290 3.996573 3.393837 2.186309 13 H 2.121576 1.125841 2.168372 3.295652 3.686157 14 H 3.295766 2.168368 1.125840 2.121585 3.212433 15 C 4.382099 4.668530 4.282088 3.577054 3.327021 16 C 3.858653 3.779707 3.497689 3.329679 3.466075 17 C 3.329667 3.497650 3.779888 3.858692 3.737327 18 C 3.577189 4.282160 4.668661 4.382030 3.789601 19 O 4.239250 4.925181 4.925181 4.239090 3.572695 20 H 4.341531 3.888088 3.304153 3.327046 3.857434 21 H 3.326969 3.304155 3.888378 4.341646 4.344847 22 O 3.899131 4.859407 5.511892 5.266410 4.487729 23 O 5.266486 5.511720 4.859233 3.898937 3.701322 6 7 8 9 10 6 C 0.000000 7 H 2.133864 0.000000 8 H 3.206125 2.505402 0.000000 9 H 3.680326 4.195207 2.254882 0.000000 10 H 3.439103 5.021599 4.195337 2.505463 0.000000 11 H 2.186309 4.312999 4.752873 4.127328 2.496692 12 H 1.100944 2.496692 4.127399 4.752712 4.312999 13 H 3.212353 2.508140 1.801969 2.887172 4.197819 14 H 3.686288 4.197948 2.887047 1.801969 2.508079 15 C 3.789735 5.106325 5.783747 5.322293 3.828734 16 C 3.737371 4.550546 4.891413 4.570051 3.732704 17 C 3.466045 3.732703 4.569955 4.891619 4.550572 18 C 3.327038 3.828971 5.322358 5.783851 5.106186 19 O 3.572815 4.728697 6.007727 6.007691 4.728419 20 H 4.344881 5.118645 4.926652 4.248519 3.512919 21 H 3.857335 3.512793 4.248406 4.926989 5.118780 22 O 3.701304 3.832460 5.781584 6.591856 6.083867 23 O 4.487913 6.084025 6.591731 5.781404 3.832114 11 12 13 14 15 11 H 0.000000 12 H 2.463058 0.000000 13 H 4.760341 4.135605 0.000000 14 H 4.135674 4.760497 2.256574 0.000000 15 C 3.383978 4.129274 4.650492 4.062011 0.000000 16 C 3.955507 4.355372 3.497471 3.031540 1.497127 17 C 4.355261 3.955481 3.031322 3.497916 2.303853 18 C 4.129003 3.384015 4.061963 4.650857 2.272928 19 O 3.559796 3.560041 4.912159 4.912333 1.409442 20 H 4.406682 5.120300 3.564087 2.544862 2.268274 21 H 5.120197 4.406534 2.544751 3.564682 3.379202 22 O 4.781088 3.450893 4.647653 5.624592 3.404037 23 O 3.450948 4.781456 5.624175 4.647526 1.217026 16 17 18 19 20 16 C 0.000000 17 C 1.349074 0.000000 18 C 2.303853 1.497127 0.000000 19 O 2.356245 2.356246 1.409442 0.000000 20 H 1.090254 2.216413 3.379202 3.383060 0.000000 21 H 2.216414 1.090254 2.268274 3.383060 2.760289 22 O 3.504981 2.507267 1.217026 2.241714 4.565046 23 O 2.507267 3.504981 3.404037 2.241714 2.926830 21 22 23 21 H 0.000000 22 O 2.926831 0.000000 23 O 4.565046 4.446386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527661 0.6813298 0.5607934 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 449.9472364096 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=899243. SCF Done: E(RAM1) = -0.895179560430E-01 A.U. after 11 cycles Convg = 0.5406D-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=811133. 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 -0.000942453 -0.000003621 0.000586646 2 6 -0.000541054 0.000003399 0.000271361 3 6 -0.000541347 -0.000003345 0.000271548 4 6 -0.000942366 0.000003687 0.000586592 5 6 -0.001180541 -0.000000508 0.000774512 6 6 -0.001180655 0.000000593 0.000774592 7 1 -0.000083897 -0.000000559 0.000052725 8 1 -0.000044068 -0.000000859 -0.000014108 9 1 -0.000044121 0.000000884 -0.000014029 10 1 -0.000083877 0.000000564 0.000052712 11 1 -0.000121109 0.000001122 0.000079152 12 1 -0.000121138 -0.000001116 0.000079167 13 1 -0.000013692 -0.000001788 0.000039877 14 1 -0.000013773 0.000001760 0.000039860 15 6 0.000679183 0.000002892 -0.000408646 16 6 0.001318847 -0.000004277 -0.000935434 17 6 0.001318825 0.000004173 -0.000935425 18 6 0.000679160 -0.000002942 -0.000408635 19 8 0.000390418 -0.000000006 -0.000109534 20 1 0.000147829 0.000004234 -0.000101283 21 1 0.000147823 -0.000004245 -0.000101282 22 8 0.000585981 -0.000009453 -0.000290175 23 8 0.000586026 0.000009413 -0.000290193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318847 RMS 0.000463508 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.57597 # 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 -1.839271 1.409392 0.610378 2 6 0 -2.670928 0.760886 -0.431084 3 6 0 -2.670959 -0.761018 -0.430885 4 6 0 -1.839164 -1.409287 0.610612 5 6 0 -1.123485 -0.724114 1.516420 6 6 0 -1.123561 0.724424 1.516316 7 1 0 -1.849426 2.510829 0.602438 8 1 0 -3.728084 1.127438 -0.310180 9 1 0 -3.728109 -1.127498 -0.309701 10 1 0 -1.849207 -2.510726 0.602834 11 1 0 -0.518393 -1.231256 2.283692 12 1 0 -0.518556 1.231741 2.283542 13 1 0 -2.321351 1.128037 -1.436333 14 1 0 -2.321574 -1.128441 -1.436099 15 6 0 1.606311 -1.136493 -0.378843 16 6 0 0.689955 -0.674511 -1.468940 17 6 0 0.690010 0.674527 -1.468929 18 6 0 1.606403 1.136416 -0.378823 19 8 0 2.155269 -0.000067 0.248579 20 1 0 0.145463 -1.380093 -2.096905 21 1 0 0.145577 1.380165 -2.096882 22 8 0 1.947461 2.223121 0.049970 23 8 0 1.947280 -2.223234 0.049930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482179 0.000000 3 C 2.546883 1.521904 0.000000 4 C 2.818679 2.546883 1.482179 0.000000 5 C 2.425924 2.896994 2.487577 1.342440 0.000000 6 C 1.342440 2.487577 2.896993 2.425924 1.448538 7 H 1.101512 2.192107 3.528123 3.920138 3.439070 8 H 2.120032 1.125414 2.167567 3.294063 3.680848 9 H 3.293944 2.167570 1.125415 2.120022 3.206478 10 H 3.920138 3.528124 2.192107 1.101512 2.133845 11 H 3.393778 3.996505 3.496226 2.139001 1.100926 12 H 2.139001 3.496227 3.996504 3.393777 2.186271 13 H 2.121458 1.125846 2.168335 3.295528 3.685661 14 H 3.295646 2.168331 1.125844 2.121467 3.211895 15 C 4.396831 4.679482 4.294034 3.595098 3.348711 16 C 3.881134 3.799084 3.518634 3.355723 3.493337 17 C 3.355712 3.518591 3.799268 3.881171 3.762615 18 C 3.595234 4.294102 4.679615 4.396762 3.808649 19 O 4.251333 4.932867 4.932870 4.251172 3.589136 20 H 4.364605 3.910347 3.330332 3.357119 3.885442 21 H 3.357042 3.330329 3.910637 4.364718 4.369721 22 O 3.913509 4.868168 5.519611 5.277048 4.501930 23 O 5.277125 5.519438 4.867997 3.913315 3.718543 6 7 8 9 10 6 C 0.000000 7 H 2.133845 0.000000 8 H 3.206563 2.505194 0.000000 9 H 3.680709 4.195101 2.254936 0.000000 10 H 3.439070 5.021555 4.195236 2.505257 0.000000 11 H 2.186271 4.312942 4.753286 4.127800 2.496676 12 H 1.100926 2.496676 4.127873 4.753119 4.312942 13 H 3.211812 2.508269 1.801976 2.887162 4.197823 14 H 3.685797 4.197957 2.887032 1.801976 2.508205 15 C 3.808784 5.119374 5.795331 5.334875 3.846142 16 C 3.762660 4.570060 4.910072 4.590024 3.756498 17 C 3.493310 3.756501 4.589921 4.910283 4.570083 18 C 3.348730 3.846380 5.334936 5.795438 5.119232 19 O 3.589258 4.739979 6.016421 6.016387 4.739698 20 H 4.369757 5.138609 4.948178 4.273460 3.541981 21 H 3.885345 3.541859 4.273339 4.948518 5.138741 22 O 3.718526 3.847642 5.791548 6.600614 6.093410 23 O 4.502115 6.093570 6.600488 5.791374 3.847294 11 12 13 14 15 11 H 0.000000 12 H 2.462997 0.000000 13 H 4.759780 4.135008 0.000000 14 H 4.135080 4.759943 2.256478 0.000000 15 C 3.407703 4.148721 4.655417 4.067694 0.000000 16 C 3.981498 4.378974 3.509730 3.045724 1.497147 17 C 4.378860 3.981476 3.045493 3.510186 2.303842 18 C 4.148448 3.407745 4.067634 4.655793 2.272909 19 O 3.578545 3.578794 4.914436 4.914621 1.409425 20 H 4.433113 5.143044 3.579420 2.566372 2.268292 21 H 5.142937 4.432968 2.566248 3.580024 3.379196 22 O 4.796110 3.471730 4.650920 5.627257 3.404008 23 O 3.471780 4.796480 5.626829 4.650803 1.217010 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 C 2.303842 1.497147 0.000000 19 O 2.356246 2.356246 1.409425 0.000000 20 H 1.090255 2.216382 3.379196 3.383059 0.000000 21 H 2.216382 1.090255 2.268292 3.383059 2.760258 22 O 3.504951 2.507266 1.217010 2.241694 4.565021 23 O 2.507265 3.504951 3.404008 2.241694 2.926829 21 22 23 21 H 0.000000 22 O 2.926830 0.000000 23 O 4.565021 4.446355 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501530 0.6762163 0.5579435 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 449.4008382802 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=899243. SCF Done: E(RAM1) = -0.898098191601E-01 A.U. after 11 cycles Convg = 0.5295D-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=811133. 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 -0.000893089 -0.000004263 0.000553712 2 6 -0.000510313 0.000003333 0.000254715 3 6 -0.000510629 -0.000003275 0.000254918 4 6 -0.000892993 0.000004326 0.000553650 5 6 -0.001139503 -0.000001007 0.000746139 6 6 -0.001139627 0.000001087 0.000746228 7 1 -0.000078647 -0.000000518 0.000049030 8 1 -0.000041289 -0.000000934 -0.000013311 9 1 -0.000041346 0.000000961 -0.000013227 10 1 -0.000078624 0.000000522 0.000049015 11 1 -0.000117501 0.000001143 0.000076261 12 1 -0.000117533 -0.000001138 0.000076277 13 1 -0.000013247 -0.000001599 0.000037764 14 1 -0.000013334 0.000001567 0.000037746 15 6 0.000647766 0.000003060 -0.000388952 16 6 0.001247273 -0.000004127 -0.000876012 17 6 0.001247252 0.000004027 -0.000876001 18 6 0.000647738 -0.000003105 -0.000388940 19 8 0.000376292 -0.000000009 -0.000112367 20 1 0.000139746 0.000004056 -0.000094416 21 1 0.000139740 -0.000004067 -0.000094415 22 8 0.000570910 -0.000008186 -0.000288901 23 8 0.000570959 0.000008145 -0.000288914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247273 RMS 0.000441530 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.83482 # 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 -1.848513 1.409383 0.616121 2 6 0 -2.676219 0.760882 -0.428462 3 6 0 -2.676254 -0.761012 -0.428261 4 6 0 -1.848404 -1.409277 0.616355 5 6 0 -1.135374 -0.724105 1.524207 6 6 0 -1.135451 0.724417 1.524103 7 1 0 -1.859057 2.510806 0.608447 8 1 0 -3.733830 1.127456 -0.311725 9 1 0 -3.733860 -1.127512 -0.311235 10 1 0 -1.858835 -2.510702 0.608841 11 1 0 -0.532838 -1.231229 2.293475 12 1 0 -0.533005 1.231714 2.293327 13 1 0 -2.322685 1.128000 -1.432338 14 1 0 -2.322920 -1.128407 -1.432105 15 6 0 1.613073 -1.136484 -0.382847 16 6 0 0.702790 -0.674495 -1.478041 17 6 0 0.702845 0.674510 -1.478029 18 6 0 1.613165 1.136406 -0.382826 19 8 0 2.158317 -0.000067 0.247787 20 1 0 0.161997 -1.380086 -2.109182 21 1 0 0.162111 1.380156 -2.109159 22 8 0 1.951979 2.223110 0.047702 23 8 0 1.951799 -2.223223 0.047662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482163 0.000000 3 C 2.546862 1.521894 0.000000 4 C 2.818659 2.546863 1.482163 0.000000 5 C 2.425893 2.896948 2.487530 1.342411 0.000000 6 C 1.342411 2.487531 2.896947 2.425893 1.448522 7 H 1.101500 2.192070 3.528083 3.920105 3.439038 8 H 2.120095 1.125409 2.167570 3.294113 3.681155 9 H 3.293989 2.167574 1.125410 2.120085 3.206823 10 H 3.920105 3.528084 2.192070 1.101500 2.133827 11 H 3.393721 3.996440 3.496167 2.138959 1.100907 12 H 2.138959 3.496168 3.996439 3.393721 2.186235 13 H 2.121368 1.125846 2.168306 3.295430 3.685263 14 H 3.295553 2.168301 1.125845 2.121377 3.211465 15 C 4.411570 4.690427 4.305970 3.613121 3.370589 16 C 3.903486 3.818328 3.539416 3.381566 3.520625 17 C 3.381557 3.539368 3.818514 3.903522 3.787954 18 C 3.613257 4.306033 4.690563 4.411499 3.827891 19 O 4.263438 4.940557 4.940563 4.263277 3.605812 20 H 4.387546 3.932434 3.356251 3.386904 3.913439 21 H 3.386829 3.356242 3.932726 4.387657 4.394625 22 O 3.927975 4.876993 5.527393 5.287770 4.516403 23 O 5.287848 5.527217 4.876827 3.927781 3.736064 6 7 8 9 10 6 C 0.000000 7 H 2.133827 0.000000 8 H 3.206912 2.505025 0.000000 9 H 3.681011 4.195004 2.254968 0.000000 10 H 3.439038 5.021508 4.195145 2.505090 0.000000 11 H 2.186235 4.312887 4.753611 4.128174 2.496660 12 H 1.100907 2.496660 4.128250 4.753438 4.312887 13 H 3.211378 2.508367 1.801972 2.887148 4.197823 14 H 3.685404 4.197962 2.887012 1.801972 2.508301 15 C 3.828028 5.132355 5.806880 5.347421 3.863426 16 C 3.788001 4.589404 4.928582 4.609830 3.780034 17 C 3.520599 3.780040 4.609719 4.928798 4.589423 18 C 3.370609 3.863667 5.347476 5.806990 5.132211 19 O 3.605935 4.751194 6.025094 6.025064 4.750911 20 H 4.394663 5.158411 4.969516 4.298152 3.570673 21 H 3.913343 3.570556 4.298020 4.969861 5.158539 22 O 3.736049 3.862796 5.801557 6.609408 6.102962 23 O 4.516589 6.103125 6.609280 5.801389 3.862447 11 12 13 14 15 11 H 0.000000 12 H 2.462943 0.000000 13 H 4.759327 4.134524 0.000000 14 H 4.134600 4.759497 2.256407 0.000000 15 C 3.431707 4.168443 4.660420 4.073457 0.000000 16 C 4.007626 4.402731 3.522013 3.059913 1.497164 17 C 4.402613 4.007609 3.059669 3.522481 2.303832 18 C 4.168167 3.431753 4.073385 4.660808 2.272891 19 O 3.597626 3.597879 4.916781 4.916979 1.409409 20 H 4.459636 5.165909 3.594754 2.587777 2.268303 21 H 5.165798 4.459496 2.587640 3.595368 3.379190 22 O 4.811473 3.492970 4.654303 5.630032 3.403983 23 O 3.493015 4.811845 5.629592 4.654198 1.216994 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 C 2.303832 1.497164 0.000000 19 O 2.356246 2.356246 1.409410 0.000000 20 H 1.090255 2.216356 3.379190 3.383054 0.000000 21 H 2.216356 1.090255 2.268303 3.383054 2.760242 22 O 3.504922 2.507260 1.216994 2.241679 4.564997 23 O 2.507259 3.504922 3.403983 2.241679 2.926815 21 22 23 21 H 0.000000 22 O 2.926816 0.000000 23 O 4.564998 4.446333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1475909 0.6711394 0.5550852 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 448.8576988021 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=899243. SCF Done: E(RAM1) = -0.900874549069E-01 A.U. after 11 cycles Convg = 0.5009D-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=811133. 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 -0.000846344 -0.000004793 0.000522204 2 6 -0.000482084 0.000003273 0.000239277 3 6 -0.000482422 -0.000003211 0.000239495 4 6 -0.000846240 0.000004854 0.000522136 5 6 -0.001096887 -0.000001474 0.000715726 6 6 -0.001097025 0.000001549 0.000715827 7 1 -0.000073819 -0.000000490 0.000045635 8 1 -0.000038725 -0.000000990 -0.000012526 9 1 -0.000038787 0.000001021 -0.000012434 10 1 -0.000073794 0.000000494 0.000045618 11 1 -0.000113588 0.000001159 0.000073104 12 1 -0.000113622 -0.000001156 0.000073121 13 1 -0.000012875 -0.000001441 0.000035779 14 1 -0.000012969 0.000001405 0.000035758 15 6 0.000617416 0.000003186 -0.000369507 16 6 0.001178116 -0.000003967 -0.000818980 17 6 0.001178092 0.000003869 -0.000818969 18 6 0.000617386 -0.000003228 -0.000369502 19 8 0.000363316 -0.000000014 -0.000114595 20 1 0.000131898 0.000003883 -0.000087853 21 1 0.000131891 -0.000003894 -0.000087851 22 8 0.000555506 -0.000007091 -0.000285724 23 8 0.000555560 0.000007055 -0.000285735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178116 RMS 0.000420066 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.09366 # 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 -1.857735 1.409372 0.621816 2 6 0 -2.681487 0.760877 -0.425871 3 6 0 -2.681526 -0.761007 -0.425667 4 6 0 -1.857625 -1.409265 0.622049 5 6 0 -1.147400 -0.724097 1.532059 6 6 0 -1.147478 0.724410 1.531956 7 1 0 -1.868579 2.510782 0.614334 8 1 0 -3.739537 1.127465 -0.313256 9 1 0 -3.739573 -1.127516 -0.312754 10 1 0 -1.868354 -2.510677 0.614726 11 1 0 -0.547487 -1.231204 2.303360 12 1 0 -0.547658 1.231690 2.303215 13 1 0 -2.324062 1.127973 -1.428372 14 1 0 -2.324311 -1.128385 -1.428139 15 6 0 1.619857 -1.136476 -0.386845 16 6 0 0.715543 -0.674480 -1.486991 17 6 0 0.715598 0.674495 -1.486979 18 6 0 1.619949 1.136397 -0.386825 19 8 0 2.161418 -0.000067 0.246935 20 1 0 0.178405 -1.380085 -2.121230 21 1 0 0.178518 1.380154 -2.121206 22 8 0 1.956603 2.223103 0.045347 23 8 0 1.956423 -2.223216 0.045306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482148 0.000000 3 C 2.546841 1.521885 0.000000 4 C 2.818637 2.546842 1.482147 0.000000 5 C 2.425863 2.896906 2.487489 1.342384 0.000000 6 C 1.342383 2.487489 2.896905 2.425863 1.448507 7 H 1.101489 2.192034 3.528043 3.920070 3.439006 8 H 2.120144 1.125406 2.167568 3.294145 3.681392 9 H 3.294015 2.167572 1.125407 2.120134 3.207093 10 H 3.920070 3.528044 2.192034 1.101489 2.133810 11 H 3.393668 3.996379 3.496112 2.138919 1.100890 12 H 2.138919 3.496112 3.996378 3.393668 2.186202 13 H 2.121301 1.125843 2.168282 3.295356 3.684950 14 H 3.295484 2.168277 1.125841 2.121311 3.211128 15 C 4.426328 4.701386 4.317914 3.631137 3.392633 16 C 3.925718 3.837453 3.560053 3.407220 3.547912 17 C 3.407213 3.560000 3.837643 3.925752 3.813320 18 C 3.631274 4.317973 4.701525 4.426256 3.847307 19 O 4.275586 4.948276 4.948286 4.275424 3.622711 20 H 4.410355 3.954358 3.381922 3.416408 3.941395 21 H 3.416335 3.381907 3.954652 4.410463 4.419534 22 O 3.942543 4.885901 5.535251 5.298586 4.531129 23 O 5.298666 5.535073 4.885739 3.942348 3.753866 6 7 8 9 10 6 C 0.000000 7 H 2.133809 0.000000 8 H 3.207185 2.504890 0.000000 9 H 3.681242 4.194916 2.254981 0.000000 10 H 3.439006 5.021459 4.195064 2.504958 0.000000 11 H 2.186202 4.312836 4.753860 4.128464 2.496643 12 H 1.100889 2.496643 4.128544 4.753679 4.312836 13 H 3.211037 2.508440 1.801959 2.887128 4.197821 14 H 3.685098 4.197966 2.886986 1.801958 2.508371 15 C 3.847446 5.145292 5.818415 5.359950 3.880617 16 C 3.813369 4.608595 4.946959 4.629485 3.803335 17 C 3.547889 3.803345 4.629366 4.947180 4.608610 18 C 3.392655 3.880860 5.359998 5.818528 5.145144 19 O 3.622835 4.762375 6.033772 6.033745 4.762089 20 H 4.419574 5.178059 4.990676 4.322607 3.599015 21 H 3.941302 3.598903 4.322463 4.991026 5.178182 22 O 3.753852 3.877953 5.811628 6.618255 6.112541 23 O 4.531317 6.112706 6.618126 5.811466 3.877601 11 12 13 14 15 11 H 0.000000 12 H 2.462895 0.000000 13 H 4.758967 4.134140 0.000000 14 H 4.134218 4.759144 2.256358 0.000000 15 C 3.455945 4.188407 4.665512 4.079316 0.000000 16 C 4.033850 4.426604 3.534328 3.074118 1.497179 17 C 4.426482 4.033838 3.073859 3.534810 2.303821 18 C 4.188127 3.455997 4.079229 4.665914 2.272873 19 O 3.617008 3.617264 4.919213 4.919424 1.409394 20 H 4.486210 5.188858 3.610090 2.609083 2.268307 21 H 5.188743 4.486075 2.608930 3.610714 3.379185 22 O 4.827144 3.514568 4.657815 5.632925 3.403962 23 O 3.514607 4.827520 5.632473 4.657723 1.216979 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 C 2.303821 1.497179 0.000000 19 O 2.356244 2.356245 1.409394 0.000000 20 H 1.090254 2.216336 3.379185 3.383045 0.000000 21 H 2.216336 1.090254 2.268308 3.383045 2.760239 22 O 3.504893 2.507250 1.216978 2.241667 4.564976 23 O 2.507250 3.504893 3.403962 2.241667 2.926790 21 22 23 21 H 0.000000 22 O 2.926790 0.000000 23 O 4.564976 4.446319 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450839 0.6660972 0.5522170 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 448.3177390229 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=899243. SCF Done: E(RAM1) = -0.903512094770E-01 A.U. after 11 cycles Convg = 0.4753D-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=811133. 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 -0.000801977 -0.000005221 0.000491997 2 6 -0.000456205 0.000003215 0.000224984 3 6 -0.000456573 -0.000003149 0.000225223 4 6 -0.000801862 0.000005279 0.000491918 5 6 -0.001053033 -0.000001890 0.000683726 6 6 -0.001053181 0.000001960 0.000683834 7 1 -0.000069362 -0.000000472 0.000042499 8 1 -0.000036367 -0.000001031 -0.000011733 9 1 -0.000036435 0.000001064 -0.000011634 10 1 -0.000069334 0.000000476 0.000042479 11 1 -0.000109421 0.000001172 0.000069740 12 1 -0.000109459 -0.000001170 0.000069760 13 1 -0.000012589 -0.000001306 0.000033907 14 1 -0.000012690 0.000001267 0.000033884 15 6 0.000588109 0.000003270 -0.000350374 16 6 0.001111411 -0.000003799 -0.000764361 17 6 0.001111382 0.000003703 -0.000764347 18 6 0.000588075 -0.000003314 -0.000350366 19 8 0.000351352 -0.000000009 -0.000116228 20 1 0.000124300 0.000003717 -0.000081596 21 1 0.000124292 -0.000003727 -0.000081593 22 8 0.000539756 -0.000006159 -0.000280857 23 8 0.000539810 0.000006123 -0.000280864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111411 RMS 0.000399125 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.35250 # 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 -1.866948 1.409360 0.627463 2 6 0 -2.686748 0.760873 -0.423304 3 6 0 -2.686791 -0.761002 -0.423098 4 6 0 -1.866837 -1.409253 0.627695 5 6 0 -1.159548 -0.724090 1.539956 6 6 0 -1.159628 0.724403 1.539854 7 1 0 -1.878016 2.510758 0.620111 8 1 0 -3.745221 1.127466 -0.314766 9 1 0 -3.745264 -1.127511 -0.314249 10 1 0 -1.877787 -2.510653 0.620500 11 1 0 -0.562311 -1.231182 2.313314 12 1 0 -0.562487 1.231670 2.313173 13 1 0 -2.325495 1.127956 -1.424430 14 1 0 -2.325760 -1.128372 -1.424197 15 6 0 1.626666 -1.136468 -0.390838 16 6 0 0.728215 -0.674467 -1.495792 17 6 0 0.728269 0.674480 -1.495780 18 6 0 1.626758 1.136389 -0.390817 19 8 0 2.164580 -0.000067 0.246023 20 1 0 0.194684 -1.380090 -2.133046 21 1 0 0.194796 1.380157 -2.133022 22 8 0 1.961334 2.223099 0.042912 23 8 0 1.961154 -2.223213 0.042872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482133 0.000000 3 C 2.546820 1.521875 0.000000 4 C 2.818613 2.546821 1.482133 0.000000 5 C 2.425833 2.896867 2.487451 1.342359 0.000000 6 C 1.342359 2.487451 2.896866 2.425833 1.448492 7 H 1.101478 2.191999 3.528005 3.920034 3.438975 8 H 2.120181 1.125405 2.167562 3.294162 3.681570 9 H 3.294026 2.167566 1.125407 2.120170 3.207296 10 H 3.920034 3.528005 2.191999 1.101478 2.133793 11 H 3.393617 3.996323 3.496060 2.138881 1.100872 12 H 2.138881 3.496060 3.996322 3.393617 2.186170 13 H 2.121254 1.125837 2.168264 3.295302 3.684710 14 H 3.295437 2.168259 1.125835 2.121265 3.210872 15 C 4.441117 4.712377 4.329888 3.649162 3.414822 16 C 3.947838 3.856475 3.580563 3.432696 3.575175 17 C 3.432690 3.580504 3.856669 3.947868 3.838690 18 C 3.649300 4.329942 4.712520 4.441043 3.866880 19 O 4.287797 4.956048 4.956062 4.287634 3.639821 20 H 4.433032 3.976127 3.407359 3.445636 3.969285 21 H 3.445565 3.407337 3.976424 4.433136 4.444420 22 O 3.957223 4.894908 5.543202 5.309505 4.546093 23 O 5.309586 5.543021 4.894751 3.957028 3.771924 6 7 8 9 10 6 C 0.000000 7 H 2.133793 0.000000 8 H 3.207393 2.504785 0.000000 9 H 3.681412 4.194835 2.254977 0.000000 10 H 3.438975 5.021410 4.194990 2.504856 0.000000 11 H 2.186170 4.312787 4.754045 4.128683 2.496626 12 H 1.100872 2.496626 4.128767 4.753856 4.312787 13 H 3.210776 2.508491 1.801937 2.887105 4.197816 14 H 3.684866 4.197969 2.886956 1.801936 2.508419 15 C 3.867021 5.158204 5.829954 5.372483 3.897740 16 C 3.838742 4.627650 4.965221 4.649011 3.826423 17 C 3.575154 3.826439 4.648882 4.965449 4.627660 18 C 3.414846 3.897987 5.372525 5.830070 5.158053 19 O 3.639947 4.773549 6.042480 6.042457 4.773259 20 H 4.444463 5.197563 5.011670 4.346839 3.627027 21 H 3.969194 3.626920 4.346682 5.012026 5.197681 22 O 3.771913 3.893137 5.821779 6.627171 6.122161 23 O 4.546282 6.122329 6.627041 5.821624 3.892781 11 12 13 14 15 11 H 0.000000 12 H 2.462852 0.000000 13 H 4.758686 4.133840 0.000000 14 H 4.133923 4.758872 2.256329 0.000000 15 C 3.480378 4.208579 4.670708 4.085287 0.000000 16 C 4.060133 4.450559 3.546684 3.088353 1.497192 17 C 4.450432 4.060127 3.088075 3.547182 2.303812 18 C 4.208294 3.480436 4.085184 4.671126 2.272857 19 O 3.636657 3.636919 4.921750 4.921978 1.409379 20 H 4.512797 5.211857 3.625429 2.630298 2.268307 21 H 5.211738 4.512668 2.630128 3.626066 3.379181 22 O 4.843095 3.536479 4.661473 5.635951 3.403943 23 O 3.536511 4.843475 5.635483 4.661395 1.216964 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 C 2.303812 1.497192 0.000000 19 O 2.356242 2.356242 1.409379 0.000000 20 H 1.090253 2.216322 3.379181 3.383034 0.000000 21 H 2.216322 1.090253 2.268307 3.383034 2.760247 22 O 3.504865 2.507237 1.216964 2.241658 4.564955 23 O 2.507237 3.504865 3.403944 2.241658 2.926754 21 22 23 21 H 0.000000 22 O 2.926755 0.000000 23 O 4.564955 4.446312 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426356 0.6610879 0.5493375 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 447.7808626710 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=899243. SCF Done: E(RAM1) = -0.906014392292E-01 A.U. after 11 cycles Convg = 0.5199D-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=811133. 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=8.34D-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 -0.000759789 -0.000005559 0.000463001 2 6 -0.000432528 0.000003156 0.000211781 3 6 -0.000432927 -0.000003088 0.000212041 4 6 -0.000759661 0.000005614 0.000462913 5 6 -0.001008269 -0.000002256 0.000650555 6 6 -0.001008430 0.000002321 0.000650675 7 1 -0.000065230 -0.000000460 0.000039589 8 1 -0.000034208 -0.000001056 -0.000010920 9 1 -0.000034283 0.000001093 -0.000010812 10 1 -0.000065200 0.000000464 0.000039568 11 1 -0.000105048 0.000001178 0.000066226 12 1 -0.000105089 -0.000001177 0.000066247 13 1 -0.000012394 -0.000001193 0.000032133 14 1 -0.000012504 0.000001149 0.000032108 15 6 0.000559827 0.000003322 -0.000331599 16 6 0.001047207 -0.000003627 -0.000712172 17 6 0.001047177 0.000003535 -0.000712159 18 6 0.000559792 -0.000003364 -0.000331592 19 8 0.000340258 -0.000000009 -0.000117273 20 1 0.000116965 0.000003557 -0.000075646 21 1 0.000116956 -0.000003566 -0.000075643 22 8 0.000523657 -0.000005364 -0.000274507 23 8 0.000523718 0.000005331 -0.000274514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047207 RMS 0.000378727 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.61134 # 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 -1.876165 1.409348 0.633064 2 6 0 -2.692019 0.760868 -0.420755 3 6 0 -2.692067 -0.760998 -0.420545 4 6 0 -1.876052 -1.409240 0.633294 5 6 0 -1.171805 -0.724082 1.547877 6 6 0 -1.171888 0.724396 1.547777 7 1 0 -1.887389 2.510734 0.625790 8 1 0 -3.750899 1.127461 -0.316246 9 1 0 -3.750949 -1.127498 -0.315712 10 1 0 -1.887156 -2.510628 0.626175 11 1 0 -0.577283 -1.231163 2.323307 12 1 0 -0.577465 1.231651 2.323170 13 1 0 -2.327003 1.127947 -1.420507 14 1 0 -2.327287 -1.128369 -1.420273 15 6 0 1.633506 -1.136460 -0.394821 16 6 0 0.740809 -0.674455 -1.504442 17 6 0 0.740862 0.674468 -1.504430 18 6 0 1.633597 1.136381 -0.394801 19 8 0 2.167814 -0.000067 0.245049 20 1 0 0.210834 -1.380100 -2.144631 21 1 0 0.210945 1.380166 -2.144606 22 8 0 1.966173 2.223098 0.040407 23 8 0 1.965995 -2.223213 0.040366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482119 0.000000 3 C 2.546800 1.521866 0.000000 4 C 2.818588 2.546800 1.482119 0.000000 5 C 2.425804 2.896832 2.487417 1.342336 0.000000 6 C 1.342336 2.487418 2.896831 2.425804 1.448477 7 H 1.101467 2.191965 3.527967 3.919997 3.438944 8 H 2.120208 1.125406 2.167551 3.294166 3.681696 9 H 3.294022 2.167555 1.125408 2.120196 3.207443 10 H 3.919997 3.527968 2.191965 1.101467 2.133778 11 H 3.393570 3.996270 3.496011 2.138844 1.100855 12 H 2.138844 3.496012 3.996269 3.393569 2.186141 13 H 2.121225 1.125827 2.168250 3.295265 3.684534 14 H 3.295408 2.168245 1.125826 2.121236 3.210685 15 C 4.455949 4.723420 4.341914 3.667210 3.437136 16 C 3.969851 3.875414 3.600967 3.458003 3.602389 17 C 3.457999 3.600901 3.875613 3.969879 3.864041 18 C 3.667348 4.341962 4.723567 4.455873 3.886592 19 O 4.300089 4.963899 4.963918 4.299925 3.657132 20 H 4.455578 3.997755 3.432579 3.474595 3.997082 21 H 3.474526 3.432549 3.998055 4.455678 4.469260 22 O 3.972026 4.904033 5.551262 5.320535 4.561277 23 O 5.320618 5.551078 4.903882 3.971831 3.790220 6 7 8 9 10 6 C 0.000000 7 H 2.133778 0.000000 8 H 3.207545 2.504705 0.000000 9 H 3.681529 4.194760 2.254959 0.000000 10 H 3.438944 5.021361 4.194924 2.504780 0.000000 11 H 2.186141 4.312741 4.754176 4.128841 2.496609 12 H 1.100855 2.496608 4.128929 4.753976 4.312741 13 H 3.210585 2.508523 1.801908 2.887079 4.197809 14 H 3.684699 4.197970 2.886922 1.801908 2.508447 15 C 3.886735 5.171110 5.841518 5.385044 3.914822 16 C 3.864095 4.646584 4.983387 4.668427 3.849319 17 C 3.602370 3.849340 4.668287 4.983623 4.646589 18 C 3.437162 3.915073 5.385077 5.841639 5.170954 19 O 3.657260 4.784742 6.051242 6.051224 4.784449 20 H 4.469306 5.216930 5.032512 4.370867 3.654726 21 H 3.996993 3.654625 4.370694 5.032875 5.217042 22 O 3.790211 3.908370 5.832027 6.636174 6.131837 23 O 4.561468 6.132009 6.636042 5.831880 3.908011 11 12 13 14 15 11 H 0.000000 12 H 2.462815 0.000000 13 H 4.758473 4.133612 0.000000 14 H 4.133700 4.758670 2.256316 0.000000 15 C 3.504965 4.228927 4.676024 4.091393 0.000000 16 C 4.086435 4.474562 3.559096 3.102633 1.497203 17 C 4.474428 4.086436 3.102335 3.559613 2.303802 18 C 4.228637 3.505030 4.091271 4.676461 2.272841 19 O 3.656544 3.656811 4.924416 4.924662 1.409365 20 H 4.539359 5.234874 3.640779 2.651437 2.268301 21 H 5.234749 4.539237 2.651247 3.641431 3.379177 22 O 4.859293 3.558661 4.665296 5.639124 3.403928 23 O 3.558686 4.859677 5.638639 4.665235 1.216950 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 C 2.303802 1.497203 0.000000 19 O 2.356239 2.356239 1.409365 0.000000 20 H 1.090252 2.216311 3.379177 3.383021 0.000000 21 H 2.216311 1.090252 2.268302 3.383021 2.760265 22 O 3.504839 2.507222 1.216950 2.241651 4.564936 23 O 2.507222 3.504839 3.403928 2.241652 2.926712 21 22 23 21 H 0.000000 22 O 2.926712 0.000000 23 O 4.564936 4.446311 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402495 0.6561099 0.5464452 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 447.2469607797 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=899243. SCF Done: E(RAM1) = -0.908385149466E-01 A.U. after 11 cycles Convg = 0.5178D-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=811133. 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 -0.000719617 -0.000005808 0.000435152 2 6 -0.000410912 0.000003093 0.000199609 3 6 -0.000411348 -0.000003020 0.000199894 4 6 -0.000719480 0.000005860 0.000435058 5 6 -0.000962909 -0.000002566 0.000616603 6 6 -0.000963089 0.000002626 0.000616735 7 1 -0.000061382 -0.000000452 0.000036878 8 1 -0.000032240 -0.000001069 -0.000010080 9 1 -0.000032323 0.000001109 -0.000009962 10 1 -0.000061350 0.000000455 0.000036854 11 1 -0.000100510 0.000001179 0.000062608 12 1 -0.000100556 -0.000001179 0.000062631 13 1 -0.000012292 -0.000001095 0.000030446 14 1 -0.000012411 0.000001046 0.000030418 15 6 0.000532558 0.000003345 -0.000313236 16 6 0.000985561 -0.000003456 -0.000662444 17 6 0.000985524 0.000003365 -0.000662426 18 6 0.000532521 -0.000003384 -0.000313225 19 8 0.000329914 -0.000000008 -0.000117737 20 1 0.000109908 0.000003402 -0.000070004 21 1 0.000109898 -0.000003411 -0.000070000 22 8 0.000507234 -0.000004694 -0.000266884 23 8 0.000507300 0.000004661 -0.000266888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985561 RMS 0.000358897 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.87019 # 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 -1.885392 1.409335 0.638620 2 6 0 -2.697318 0.760864 -0.418216 3 6 0 -2.697373 -0.760993 -0.418003 4 6 0 -1.885278 -1.409226 0.638849 5 6 0 -1.184157 -0.724074 1.555803 6 6 0 -1.184242 0.724389 1.555705 7 1 0 -1.896717 2.510710 0.631378 8 1 0 -3.756589 1.127449 -0.317685 9 1 0 -3.756647 -1.127479 -0.317131 10 1 0 -1.896478 -2.510603 0.631759 11 1 0 -0.592375 -1.231147 2.333309 12 1 0 -0.592564 1.231635 2.333176 13 1 0 -2.328605 1.127945 -1.416597 14 1 0 -2.328910 -1.128374 -1.416363 15 6 0 1.640382 -1.136453 -0.398794 16 6 0 0.753327 -0.674445 -1.512943 17 6 0 0.753380 0.674456 -1.512930 18 6 0 1.640472 1.136373 -0.398773 19 8 0 2.171129 -0.000067 0.244015 20 1 0 0.226855 -1.380113 -2.155986 21 1 0 0.226964 1.380178 -2.155960 22 8 0 1.971124 2.223100 0.037838 23 8 0 1.970946 -2.223214 0.037797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482107 0.000000 3 C 2.546780 1.521857 0.000000 4 C 2.818561 2.546780 1.482106 0.000000 5 C 2.425776 2.896800 2.487387 1.342315 0.000000 6 C 1.342315 2.487387 2.896799 2.425776 1.448463 7 H 1.101457 2.191933 3.527929 3.919960 3.438914 8 H 2.120225 1.125409 2.167537 3.294159 3.681779 9 H 3.294006 2.167541 1.125411 2.120213 3.207541 10 H 3.919960 3.527930 2.191933 1.101457 2.133763 11 H 3.393524 3.996221 3.495965 2.138809 1.100838 12 H 2.138809 3.495966 3.996220 3.393524 2.186113 13 H 2.121210 1.125816 2.168240 3.295244 3.684413 14 H 3.295395 2.168235 1.125814 2.121222 3.210559 15 C 4.470833 4.734536 4.354015 3.685292 3.459555 16 C 3.991766 3.894289 3.621286 3.483152 3.629533 17 C 3.483150 3.621213 3.894493 3.991791 3.889352 18 C 3.685432 4.354056 4.734687 4.470755 3.906426 19 O 4.312481 4.971855 4.971879 4.312315 3.674631 20 H 4.477994 4.019255 3.457601 3.503291 4.024763 21 H 3.503224 3.457561 4.019559 4.478091 4.494032 22 O 3.986962 4.913294 5.559447 5.331682 4.576663 23 O 5.331768 5.559259 4.913150 3.986765 3.808731 6 7 8 9 10 6 C 0.000000 7 H 2.133763 0.000000 8 H 3.207649 2.504646 0.000000 9 H 3.681602 4.194690 2.254928 0.000000 10 H 3.438914 5.021313 4.194864 2.504727 0.000000 11 H 2.186113 4.312698 4.754260 4.128946 2.496591 12 H 1.100838 2.496591 4.129040 4.754048 4.312698 13 H 3.210452 2.508539 1.801873 2.887051 4.197800 14 H 3.684587 4.197971 2.886884 1.801873 2.508458 15 C 3.906571 5.184025 5.853129 5.397654 3.931883 16 C 3.889410 4.665410 5.001480 4.687758 3.872039 17 C 3.629517 3.872066 4.687604 5.001725 4.665409 18 C 3.459584 3.932139 5.397677 5.853254 5.183864 19 O 3.674762 4.795979 6.060085 6.060072 4.795681 20 H 4.494082 5.236168 5.053221 4.394712 3.682128 21 H 4.024677 3.682034 4.394522 5.053592 5.236274 22 O 3.808725 3.923671 5.842391 6.645279 6.141582 23 O 4.576857 6.141758 6.645146 5.842254 3.923308 11 12 13 14 15 11 H 0.000000 12 H 2.462782 0.000000 13 H 4.758319 4.133448 0.000000 14 H 4.133541 4.758528 2.256319 0.000000 15 C 3.529668 4.249418 4.681482 4.097657 0.000000 16 C 4.112722 4.498577 3.571582 3.116980 1.497212 17 C 4.498437 4.112730 3.116659 3.572119 2.303793 18 C 4.249121 3.529741 4.097512 4.681940 2.272827 19 O 3.676637 3.676912 4.927235 4.927503 1.409351 20 H 4.565862 5.257875 3.656149 2.672517 2.268292 21 H 5.257744 4.565746 2.672305 3.656819 3.379174 22 O 4.875708 3.581072 4.669305 5.642461 3.403915 23 O 3.581088 4.876098 5.641956 4.669263 1.216936 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 C 2.303793 1.497213 0.000000 19 O 2.356236 2.356236 1.409351 0.000000 20 H 1.090250 2.216304 3.379174 3.383006 0.000000 21 H 2.216304 1.090250 2.268293 3.383007 2.760291 22 O 3.504813 2.507205 1.216936 2.241647 4.564918 23 O 2.507205 3.504813 3.403915 2.241647 2.926663 21 22 23 21 H 0.000000 22 O 2.926663 0.000000 23 O 4.564918 4.446314 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379285 0.6511614 0.5435388 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 446.7159150482 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=899243. SCF Done: E(RAM1) = -0.910628245776E-01 A.U. after 11 cycles Convg = 0.5187D-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=811133. 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=1.66D-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 -0.000681338 -0.000005977 0.000408409 2 6 -0.000391219 0.000003023 0.000188408 3 6 -0.000391694 -0.000002945 0.000188721 4 6 -0.000681185 0.000006024 0.000408305 5 6 -0.000917250 -0.000002822 0.000582219 6 6 -0.000917442 0.000002877 0.000582362 7 1 -0.000057793 -0.000000445 0.000034346 8 1 -0.000030456 -0.000001069 -0.000009207 9 1 -0.000030548 0.000001114 -0.000009078 10 1 -0.000057759 0.000000448 0.000034320 11 1 -0.000095854 0.000001171 0.000058935 12 1 -0.000095904 -0.000001173 0.000058959 13 1 -0.000012282 -0.000001010 0.000028835 14 1 -0.000012412 0.000000955 0.000028803 15 6 0.000506292 0.000003332 -0.000295337 16 6 0.000926519 -0.000003286 -0.000615183 17 6 0.000926482 0.000003198 -0.000615167 18 6 0.000506250 -0.000003372 -0.000295326 19 8 0.000320194 -0.000000006 -0.000117634 20 1 0.000103139 0.000003254 -0.000064668 21 1 0.000103129 -0.000003263 -0.000064666 22 8 0.000490530 -0.000004135 -0.000258174 23 8 0.000490603 0.000004105 -0.000258181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926519 RMS 0.000339660 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.12903 # 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 -1.894640 1.409322 0.644129 2 6 0 -2.702664 0.760860 -0.415681 3 6 0 -2.702726 -0.760988 -0.415463 4 6 0 -1.894524 -1.409212 0.644357 5 6 0 -1.196589 -0.724067 1.563715 6 6 0 -1.196677 0.724382 1.563619 7 1 0 -1.906015 2.510686 0.636882 8 1 0 -3.762308 1.127433 -0.319068 9 1 0 -3.762376 -1.127453 -0.318492 10 1 0 -1.905771 -2.510579 0.637259 11 1 0 -0.607560 -1.231132 2.343290 12 1 0 -0.607757 1.231621 2.343163 13 1 0 -2.330324 1.127948 -1.412696 14 1 0 -2.330654 -1.128385 -1.412463 15 6 0 1.647297 -1.136447 -0.402753 16 6 0 0.765774 -0.674435 -1.521294 17 6 0 0.765827 0.674445 -1.521281 18 6 0 1.647387 1.136366 -0.402732 19 8 0 2.174534 -0.000067 0.242921 20 1 0 0.242748 -1.380130 -2.167111 21 1 0 0.242857 1.380193 -2.167085 22 8 0 1.976185 2.223103 0.035213 23 8 0 1.976008 -2.223218 0.035172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482094 0.000000 3 C 2.546760 1.521849 0.000000 4 C 2.818535 2.546760 1.482094 0.000000 5 C 2.425750 2.896771 2.487359 1.342295 0.000000 6 C 1.342295 2.487360 2.896770 2.425749 1.448449 7 H 1.101447 2.191901 3.527893 3.919923 3.438885 8 H 2.120234 1.125413 2.167520 3.294143 3.681825 9 H 3.293980 2.167525 1.125415 2.120221 3.207598 10 H 3.919923 3.527894 2.191901 1.101447 2.133749 11 H 3.393482 3.996175 3.495922 2.138776 1.100821 12 H 2.138775 3.495922 3.996174 3.393481 2.186087 13 H 2.121208 1.125802 2.168234 3.295235 3.684337 14 H 3.295396 2.168228 1.125800 2.121221 3.210484 15 C 4.485780 4.745746 4.366215 3.703422 3.482061 16 C 4.013590 3.913121 3.641544 3.508151 3.656585 17 C 3.508152 3.641462 3.913331 4.013612 3.914603 18 C 3.703563 4.366248 4.745903 4.485699 3.926363 19 O 4.324988 4.979943 4.979973 4.324820 3.692309 20 H 4.500283 4.040644 3.482445 3.531731 4.052305 21 H 3.531666 3.482396 4.040952 4.500376 4.518715 22 O 4.002038 4.922712 5.567775 5.342954 4.592236 23 O 5.343042 5.567582 4.922574 4.001840 3.827437 6 7 8 9 10 6 C 0.000000 7 H 2.133749 0.000000 8 H 3.207713 2.504606 0.000000 9 H 3.681637 4.194624 2.254887 0.000000 10 H 3.438885 5.021265 4.194809 2.504692 0.000000 11 H 2.186088 4.312657 4.754304 4.129006 2.496573 12 H 1.100821 2.496573 4.129107 4.754079 4.312657 13 H 3.210370 2.508540 1.801833 2.887021 4.197790 14 H 3.684524 4.197973 2.886843 1.801832 2.508454 15 C 3.926512 5.196966 5.864809 5.410337 3.948944 16 C 3.914664 4.684141 5.019522 4.707027 3.894602 17 C 3.656573 3.894636 4.706859 5.019777 4.684133 18 C 3.482093 3.949205 5.410349 5.864939 5.196799 19 O 3.692443 4.807283 6.069035 6.069026 4.806980 20 H 4.518768 5.255285 5.073817 4.418400 3.709250 21 H 4.052222 3.709164 4.418189 5.074197 5.255383 22 O 3.827433 3.939059 5.852889 6.654504 6.151405 23 O 4.592432 6.151586 6.654369 5.852763 3.938691 11 12 13 14 15 11 H 0.000000 12 H 2.462753 0.000000 13 H 4.758215 4.133336 0.000000 14 H 4.133435 4.758438 2.256334 0.000000 15 C 3.554448 4.270020 4.687104 4.104105 0.000000 16 C 4.138957 4.522573 3.584160 3.131419 1.497221 17 C 4.522425 4.138974 3.131071 3.584722 2.303785 18 C 4.269716 3.554531 4.103935 4.687587 2.272813 19 O 3.696907 3.697190 4.930237 4.930529 1.409338 20 H 4.592270 5.280831 3.671553 2.693561 2.268280 21 H 5.280692 4.592162 2.693323 3.672244 3.379171 22 O 4.892310 3.603668 4.673524 5.645981 3.403904 23 O 3.603674 4.892706 5.645453 4.673505 1.216923 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 C 2.303784 1.497221 0.000000 19 O 2.356232 2.356232 1.409338 0.000000 20 H 1.090248 2.216300 3.379171 3.382990 0.000000 21 H 2.216300 1.090248 2.268281 3.382990 2.760323 22 O 3.504788 2.507187 1.216923 2.241645 4.564902 23 O 2.507186 3.504788 3.403904 2.241645 2.926609 21 22 23 21 H 0.000000 22 O 2.926609 0.000000 23 O 4.564901 4.446322 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356753 0.6462408 0.5406171 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 446.1875993559 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=899243. SCF Done: E(RAM1) = -0.912747748826E-01 A.U. after 11 cycles Convg = 0.5033D-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=811133. 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 -0.000644849 -0.000006067 0.000382743 2 6 -0.000373319 0.000002943 0.000178121 3 6 -0.000373840 -0.000002861 0.000178464 4 6 -0.000644682 0.000006112 0.000382629 5 6 -0.000871563 -0.000003018 0.000547722 6 6 -0.000871774 0.000003068 0.000547880 7 1 -0.000054436 -0.000000437 0.000031974 8 1 -0.000028850 -0.000001057 -0.000008303 9 1 -0.000028952 0.000001107 -0.000008159 10 1 -0.000054397 0.000000440 0.000031946 11 1 -0.000091115 0.000001157 0.000055245 12 1 -0.000091171 -0.000001160 0.000055271 13 1 -0.000012359 -0.000000936 0.000027290 14 1 -0.000012502 0.000000874 0.000027254 15 6 0.000481027 0.000003297 -0.000277948 16 6 0.000870131 -0.000003121 -0.000570402 17 6 0.000870089 0.000003035 -0.000570383 18 6 0.000480976 -0.000003331 -0.000277935 19 8 0.000310989 -0.000000006 -0.000116976 20 1 0.000096670 0.000003111 -0.000059639 21 1 0.000096658 -0.000003120 -0.000059636 22 8 0.000473596 -0.000003673 -0.000248576 23 8 0.000473672 0.000003643 -0.000248582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871774 RMS 0.000321046 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.38788 # 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 -1.903917 1.409309 0.649593 2 6 0 -2.708077 0.760857 -0.413142 3 6 0 -2.708147 -0.760984 -0.412918 4 6 0 -1.903798 -1.409199 0.649818 5 6 0 -1.209088 -0.724060 1.571594 6 6 0 -1.209179 0.724376 1.571501 7 1 0 -1.915300 2.510663 0.642309 8 1 0 -3.768076 1.127414 -0.320381 9 1 0 -3.768156 -1.127422 -0.319779 10 1 0 -1.915049 -2.510555 0.642680 11 1 0 -0.622810 -1.231119 2.353221 12 1 0 -0.623016 1.231609 2.353100 13 1 0 -2.332186 1.127957 -1.408801 14 1 0 -2.332546 -1.128403 -1.408567 15 6 0 1.654258 -1.136441 -0.406698 16 6 0 0.778154 -0.674426 -1.529496 17 6 0 0.778206 0.674435 -1.529483 18 6 0 1.654347 1.136360 -0.406677 19 8 0 2.178038 -0.000067 0.241767 20 1 0 0.258517 -1.380150 -2.178009 21 1 0 0.258623 1.380211 -2.177982 22 8 0 1.981359 2.223108 0.032541 23 8 0 1.981182 -2.223224 0.032500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482083 0.000000 3 C 2.546740 1.521840 0.000000 4 C 2.818507 2.546741 1.482083 0.000000 5 C 2.425724 2.896743 2.487334 1.342277 0.000000 6 C 1.342277 2.487335 2.896743 2.425723 1.448435 7 H 1.101437 2.191870 3.527858 3.919886 3.438857 8 H 2.120237 1.125418 2.167500 3.294119 3.681840 9 H 3.293945 2.167506 1.125420 2.120223 3.207619 10 H 3.919886 3.527859 2.191870 1.101437 2.133736 11 H 3.393441 3.996132 3.495881 2.138743 1.100805 12 H 2.138743 3.495881 3.996130 3.393441 2.186063 13 H 2.121217 1.125786 2.168231 3.295237 3.684301 14 H 3.295410 2.168225 1.125784 2.121230 3.210454 15 C 4.500800 4.757074 4.378537 3.721610 3.504633 16 C 4.035329 3.931933 3.661767 3.533011 3.683525 17 C 3.533015 3.661674 3.932150 4.035347 3.939773 18 C 3.721753 4.378561 4.757238 4.500716 3.946388 19 O 4.337628 4.988189 4.988227 4.337457 3.710152 20 H 4.522447 4.061939 3.507137 3.559923 4.079687 21 H 3.559860 3.507075 4.062252 4.522535 4.543287 22 O 4.017261 4.932304 5.576263 5.354356 4.607975 23 O 5.354446 5.576064 4.932176 4.017062 3.846314 6 7 8 9 10 6 C 0.000000 7 H 2.133735 0.000000 8 H 3.207743 2.504582 0.000000 9 H 3.681638 4.194562 2.254836 0.000000 10 H 3.438857 5.021218 4.194761 2.504674 0.000000 11 H 2.186064 4.312619 4.754316 4.129029 2.496555 12 H 1.100805 2.496555 4.129136 4.754074 4.312619 13 H 3.210331 2.508531 1.801788 2.886990 4.197779 14 H 3.684501 4.197974 2.886799 1.801787 2.508438 15 C 3.946540 5.209945 5.876580 5.423118 3.966023 16 C 3.939838 4.702789 5.037539 4.726262 3.917022 17 C 3.683517 3.917064 4.726077 5.037805 4.702773 18 C 3.504668 3.966291 5.423118 5.876717 5.209772 19 O 3.710290 4.818674 6.078116 6.078115 4.818365 20 H 4.543345 5.274287 5.094321 4.441957 3.736106 21 H 4.079607 3.736028 4.441723 5.094712 5.274377 22 O 3.846314 3.954549 5.863540 6.663865 6.161317 23 O 4.608175 6.161504 6.663728 5.863426 3.954174 11 12 13 14 15 11 H 0.000000 12 H 2.462728 0.000000 13 H 4.758153 4.133269 0.000000 14 H 4.133376 4.758392 2.256360 0.000000 15 C 3.579267 4.290702 4.692914 4.110768 0.000000 16 C 4.165105 4.546516 3.596855 3.145977 1.497228 17 C 4.546358 4.165131 3.145598 3.597446 2.303776 18 C 4.290389 3.579360 4.110569 4.693426 2.272800 19 O 3.717321 3.717614 4.933451 4.933772 1.409325 20 H 4.618549 5.303710 3.687007 2.714594 2.268266 21 H 5.303562 4.618450 2.714326 3.687723 3.379169 22 O 4.909067 3.626407 4.677980 5.649707 3.403894 23 O 3.626402 4.909471 5.649151 4.677986 1.216911 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 C 2.303776 1.497228 0.000000 19 O 2.356228 2.356228 1.409325 0.000000 20 H 1.090246 2.216299 3.379169 3.382973 0.000000 21 H 2.216299 1.090246 2.268266 3.382973 2.760361 22 O 3.504764 2.507167 1.216911 2.241644 4.564886 23 O 2.507167 3.504764 3.403894 2.241644 2.926551 21 22 23 21 H 0.000000 22 O 2.926552 0.000000 23 O 4.564886 4.446332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334926 0.6413463 0.5376790 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 445.6618841517 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=899243. SCF Done: E(RAM1) = -0.914747905912E-01 A.U. after 11 cycles Convg = 0.5037D-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=811133. 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 -0.000610067 -0.000006080 0.000358132 2 6 -0.000357088 0.000002851 0.000168688 3 6 -0.000357663 -0.000002762 0.000169068 4 6 -0.000609884 0.000006121 0.000358010 5 6 -0.000826104 -0.000003152 0.000513395 6 6 -0.000826338 0.000003197 0.000513570 7 1 -0.000051288 -0.000000428 0.000029749 8 1 -0.000027414 -0.000001036 -0.000007366 9 1 -0.000027528 0.000001090 -0.000007209 10 1 -0.000051246 0.000000431 0.000029718 11 1 -0.000086330 0.000001135 0.000051575 12 1 -0.000086391 -0.000001139 0.000051603 13 1 -0.000012518 -0.000000868 0.000025804 14 1 -0.000012673 0.000000799 0.000025763 15 6 0.000456754 0.000003234 -0.000261102 16 6 0.000816426 -0.000002961 -0.000528089 17 6 0.000816382 0.000002877 -0.000528070 18 6 0.000456708 -0.000003270 -0.000261090 19 8 0.000302191 -0.000000004 -0.000115785 20 1 0.000090506 0.000002974 -0.000054912 21 1 0.000090494 -0.000002983 -0.000054909 22 8 0.000456490 -0.000003291 -0.000238268 23 8 0.000456580 0.000003265 -0.000238277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826338 RMS 0.000303081 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.64672 # 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 -1.913229 1.409296 0.655008 2 6 0 -2.713578 0.760853 -0.410590 3 6 0 -2.713658 -0.760979 -0.410360 4 6 0 -1.913107 -1.409185 0.655230 5 6 0 -1.221638 -0.724053 1.579422 6 6 0 -1.221733 0.724369 1.579332 7 1 0 -1.924585 2.510640 0.647662 8 1 0 -3.773914 1.127391 -0.321606 9 1 0 -3.774006 -1.127387 -0.320973 10 1 0 -1.924326 -2.510532 0.648027 11 1 0 -0.638096 -1.231108 2.363073 12 1 0 -0.638312 1.231599 2.362960 13 1 0 -2.334220 1.127969 -1.404908 14 1 0 -2.334613 -1.128427 -1.404673 15 6 0 1.661269 -1.136435 -0.410624 16 6 0 0.790471 -0.674418 -1.537551 17 6 0 0.790523 0.674426 -1.537538 18 6 0 1.661357 1.136353 -0.410603 19 8 0 2.181649 -0.000067 0.240555 20 1 0 0.274164 -1.380172 -2.188682 21 1 0 0.274269 1.380231 -2.188655 22 8 0 1.986645 2.223115 0.029829 23 8 0 1.986469 -2.223230 0.029788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482072 0.000000 3 C 2.546721 1.521832 0.000000 4 C 2.818480 2.546722 1.482071 0.000000 5 C 2.425699 2.896719 2.487312 1.342261 0.000000 6 C 1.342261 2.487312 2.896718 2.425699 1.448422 7 H 1.101428 2.191840 3.527824 3.919849 3.438830 8 H 2.120234 1.125424 2.167479 3.294090 3.681828 9 H 3.293902 2.167484 1.125426 2.120219 3.207610 10 H 3.919850 3.527825 2.191840 1.101428 2.133723 11 H 3.393403 3.996091 3.495842 2.138712 1.100789 12 H 2.138712 3.495842 3.996090 3.393402 2.186041 13 H 2.121234 1.125769 2.168230 3.295247 3.684298 14 H 3.295434 2.168224 1.125767 2.121249 3.210460 15 C 4.515900 4.768542 4.391008 3.739867 3.527251 16 C 4.056991 3.950748 3.681979 3.557739 3.710333 17 C 3.557747 3.681875 3.950974 4.057004 3.964842 18 C 3.740012 4.391021 4.768713 4.515812 3.966482 19 O 4.350414 4.996623 4.996669 4.350241 3.728148 20 H 4.544490 4.083161 3.531700 3.587874 4.106888 21 H 3.587814 3.531625 4.083481 4.544572 4.567729 22 O 4.032637 4.942092 5.584928 5.365891 4.623864 23 O 5.365984 5.584723 4.941974 4.032437 3.865340 6 7 8 9 10 6 C 0.000000 7 H 2.133723 0.000000 8 H 3.207743 2.504571 0.000000 9 H 3.681610 4.194503 2.254778 0.000000 10 H 3.438830 5.021172 4.194717 2.504670 0.000000 11 H 2.186041 4.312583 4.754300 4.129019 2.496537 12 H 1.100789 2.496536 4.129134 4.754039 4.312583 13 H 3.210328 2.508511 1.801739 2.886959 4.197767 14 H 3.684514 4.197977 2.886752 1.801738 2.508412 15 C 3.966638 5.222976 5.888467 5.436022 3.983136 16 C 3.964913 4.721365 5.055557 4.745492 3.939313 17 C 3.710329 3.939365 4.745287 5.055836 4.721340 18 C 3.527291 3.983412 5.436007 5.888610 5.222795 19 O 3.728290 4.830171 6.087357 6.087363 4.829855 20 H 4.567793 5.293181 5.114761 4.465414 3.762710 21 H 4.106811 3.762642 4.465152 5.115165 5.293262 22 O 3.865344 3.970152 5.874363 6.673381 6.171326 23 O 4.624067 6.171519 6.673242 5.874265 3.969771 11 12 13 14 15 11 H 0.000000 12 H 2.462707 0.000000 13 H 4.758126 4.133240 0.000000 14 H 4.133355 4.758384 2.256396 0.000000 15 C 3.604086 4.311429 4.698942 4.117678 0.000000 16 C 4.191131 4.570373 3.609694 3.160685 1.497235 17 C 4.570205 4.191168 3.160270 3.610319 2.303769 18 C 4.311106 3.604192 4.117445 4.699488 2.272788 19 O 3.737848 3.738152 4.936911 4.937266 1.409312 20 H 4.644665 5.326481 3.702531 2.735647 2.268250 21 H 5.326324 4.644576 2.735344 3.703276 3.379167 22 O 4.925946 3.649246 4.682701 5.653662 3.403886 23 O 3.649228 4.926359 5.653074 4.682737 1.216899 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 C 2.303769 1.497235 0.000000 19 O 2.356223 2.356223 1.409313 0.000000 20 H 1.090244 2.216300 3.379167 3.382954 0.000000 21 H 2.216300 1.090244 2.268250 3.382955 2.760403 22 O 3.504741 2.507147 1.216899 2.241645 4.564872 23 O 2.507146 3.504741 3.403887 2.241645 2.926490 21 22 23 21 H 0.000000 22 O 2.926492 0.000000 23 O 4.564872 4.446345 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313827 0.6364766 0.5347235 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 445.1386385937 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=899243. SCF Done: E(RAM1) = -0.916633133869E-01 A.U. after 11 cycles Convg = 0.5082D-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=811133. 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 -0.000576925 -0.000006022 0.000334569 2 6 -0.000342407 0.000002746 0.000160053 3 6 -0.000343042 -0.000002650 0.000160474 4 6 -0.000576723 0.000006060 0.000334434 5 6 -0.000781107 -0.000003233 0.000479491 6 6 -0.000781364 0.000003272 0.000479682 7 1 -0.000048332 -0.000000417 0.000027658 8 1 -0.000026143 -0.000001005 -0.000006401 9 1 -0.000026270 0.000001064 -0.000006228 10 1 -0.000048285 0.000000420 0.000027624 11 1 -0.000081529 0.000001103 0.000047955 12 1 -0.000081598 -0.000001110 0.000047986 13 1 -0.000012750 -0.000000807 0.000024368 14 1 -0.000012921 0.000000728 0.000024322 15 6 0.000433480 0.000003152 -0.000244841 16 6 0.000765425 -0.000002808 -0.000488228 17 6 0.000765377 0.000002726 -0.000488205 18 6 0.000433423 -0.000003186 -0.000244825 19 8 0.000293709 -0.000000004 -0.000114074 20 1 0.000084653 0.000002844 -0.000050482 21 1 0.000084641 -0.000002852 -0.000050479 22 8 0.000439297 -0.000002980 -0.000227421 23 8 0.000439393 0.000002956 -0.000227430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781364 RMS 0.000285791 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.90556 # 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 -1.922583 1.409283 0.660373 2 6 0 -2.719188 0.760850 -0.408018 3 6 0 -2.719279 -0.760975 -0.407781 4 6 0 -1.922458 -1.409171 0.660593 5 6 0 -1.234225 -0.724046 1.587179 6 6 0 -1.234324 0.724363 1.587092 7 1 0 -1.933882 2.510618 0.652944 8 1 0 -3.779841 1.127367 -0.322722 9 1 0 -3.779949 -1.127347 -0.322053 10 1 0 -1.933613 -2.510509 0.653301 11 1 0 -0.653387 -1.231099 2.372817 12 1 0 -0.653615 1.231590 2.372713 13 1 0 -2.336455 1.127984 -1.401014 14 1 0 -2.336888 -1.128455 -1.400778 15 6 0 1.668335 -1.136430 -0.414531 16 6 0 0.802732 -0.674411 -1.545460 17 6 0 0.802782 0.674417 -1.545446 18 6 0 1.668422 1.136347 -0.414509 19 8 0 2.185376 -0.000067 0.239287 20 1 0 0.289695 -1.380196 -2.199134 21 1 0 0.289797 1.380253 -2.199105 22 8 0 1.992043 2.223122 0.027085 23 8 0 1.991869 -2.223238 0.027044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482061 0.000000 3 C 2.546703 1.521824 0.000000 4 C 2.818453 2.546703 1.482061 0.000000 5 C 2.425675 2.896695 2.487291 1.342246 0.000000 6 C 1.342245 2.487291 2.896695 2.425675 1.448410 7 H 1.101419 2.191811 3.527791 3.919813 3.438804 8 H 2.120226 1.125431 2.167455 3.294056 3.681795 9 H 3.293852 2.167461 1.125433 2.120210 3.207574 10 H 3.919814 3.527792 2.191811 1.101419 2.133711 11 H 3.393367 3.996053 3.495805 2.138682 1.100773 12 H 2.138682 3.495805 3.996051 3.393366 2.186020 13 H 2.121259 1.125750 2.168232 3.295265 3.684322 14 H 3.295468 2.168225 1.125748 2.121275 3.210499 15 C 4.531088 4.780174 4.403653 3.758201 3.549895 16 C 4.078581 3.969593 3.702211 3.582346 3.736988 17 C 3.582357 3.702092 3.969829 4.078588 3.989792 18 C 3.758349 4.403654 4.780355 4.530997 3.986625 19 O 4.363359 5.005272 5.005328 4.363184 3.746281 20 H 4.566414 4.104333 3.556164 3.615591 4.133888 21 H 3.615534 3.556072 4.104660 4.566490 4.592022 22 O 4.048171 4.952096 5.593790 5.377565 4.639881 23 O 5.377662 5.593578 4.951989 4.047968 3.884492 6 7 8 9 10 6 C 0.000000 7 H 2.133711 0.000000 8 H 3.207719 2.504570 0.000000 9 H 3.681559 4.194445 2.254714 0.000000 10 H 3.438804 5.021128 4.194678 2.504678 0.000000 11 H 2.186020 4.312549 4.754262 4.128980 2.496519 12 H 1.100773 2.496518 4.129106 4.753978 4.312549 13 H 3.210356 2.508483 1.801687 2.886927 4.197753 14 H 3.684556 4.197981 2.886703 1.801686 2.508376 15 C 3.986787 5.236070 5.900494 5.449076 4.000299 16 C 3.989868 4.739879 5.073605 4.764750 3.961489 17 C 3.736990 3.961551 4.764520 5.073901 4.739843 18 C 3.549940 4.000584 5.449044 5.900645 5.235881 19 O 3.746428 4.841791 6.096784 6.096799 4.841466 20 H 4.592092 5.311975 5.135164 4.488804 3.789076 21 H 4.133815 3.789019 4.488510 5.135583 5.312044 22 O 3.884500 3.985881 5.885379 6.683070 6.181439 23 O 4.640089 6.181640 6.682928 5.885298 3.985491 11 12 13 14 15 11 H 0.000000 12 H 2.462689 0.000000 13 H 4.758129 4.133244 0.000000 14 H 4.133369 4.758409 2.256439 0.000000 15 C 3.628865 4.332170 4.705217 4.124871 0.000000 16 C 4.216999 4.594112 3.622705 3.175579 1.497241 17 C 4.593931 4.217049 3.175122 3.623370 2.303761 18 C 4.331834 3.628986 4.124598 4.705802 2.272777 19 O 3.758452 3.758770 4.940652 4.941047 1.409301 20 H 4.670585 5.349115 3.718148 2.756752 2.268232 21 H 5.348946 4.670508 2.756409 3.718927 3.379166 22 O 4.942914 3.672140 4.687717 5.657872 3.403880 23 O 3.672107 4.943337 5.657246 4.687789 1.216887 16 17 18 19 20 16 C 0.000000 17 C 1.348829 0.000000 18 C 2.303761 1.497241 0.000000 19 O 2.356218 2.356219 1.409301 0.000000 20 H 1.090242 2.216303 3.379166 3.382936 0.000000 21 H 2.216303 1.090242 2.268233 3.382936 2.760449 22 O 3.504719 2.507126 1.216887 2.241646 4.564859 23 O 2.507125 3.504719 3.403880 2.241646 2.926428 21 22 23 21 H 0.000000 22 O 2.926429 0.000000 23 O 4.564858 4.446360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293478 0.6316303 0.5317497 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 444.6177335927 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=899243. SCF Done: E(RAM1) = -0.918407999398E-01 A.U. after 11 cycles Convg = 0.4710D-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=811133. 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 -0.000545365 -0.000005892 0.000312037 2 6 -0.000329166 0.000002623 0.000152164 3 6 -0.000329870 -0.000002520 0.000152630 4 6 -0.000545140 0.000005926 0.000311890 5 6 -0.000736778 -0.000003252 0.000446224 6 6 -0.000737062 0.000003286 0.000446435 7 1 -0.000045554 -0.000000403 0.000025691 8 1 -0.000025030 -0.000000963 -0.000005415 9 1 -0.000025172 0.000001030 -0.000005221 10 1 -0.000045501 0.000000405 0.000025654 11 1 -0.000076742 0.000001063 0.000044413 12 1 -0.000076819 -0.000001072 0.000044446 13 1 -0.000013047 -0.000000748 0.000022977 14 1 -0.000013235 0.000000660 0.000022924 15 6 0.000411185 0.000003052 -0.000229187 16 6 0.000717133 -0.000002663 -0.000450783 17 6 0.000717075 0.000002582 -0.000450756 18 6 0.000411127 -0.000003083 -0.000229172 19 8 0.000285457 -0.000000003 -0.000111874 20 1 0.000079115 0.000002719 -0.000046343 21 1 0.000079101 -0.000002727 -0.000046340 22 8 0.000422089 -0.000002731 -0.000216191 23 8 0.000422197 0.000002709 -0.000216205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737062 RMS 0.000269196 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.16441 # 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 -1.931986 1.409270 0.665686 2 6 0 -2.724930 0.760846 -0.405417 3 6 0 -2.725033 -0.760970 -0.405172 4 6 0 -1.931857 -1.409157 0.665903 5 6 0 -1.246830 -0.724040 1.594847 6 6 0 -1.246935 0.724358 1.594764 7 1 0 -1.943203 2.510597 0.658157 8 1 0 -3.785880 1.127341 -0.323708 9 1 0 -3.786007 -1.127303 -0.322996 10 1 0 -1.942923 -2.510487 0.658505 11 1 0 -0.668652 -1.231091 2.382424 12 1 0 -0.668895 1.231582 2.382330 13 1 0 -2.338927 1.128001 -1.397116 14 1 0 -2.339407 -1.128489 -1.396880 15 6 0 1.675460 -1.136425 -0.418415 16 6 0 0.814941 -0.674405 -1.553223 17 6 0 0.814991 0.674409 -1.553209 18 6 0 1.675547 1.136342 -0.418393 19 8 0 2.189224 -0.000067 0.237966 20 1 0 0.305115 -1.380221 -2.209366 21 1 0 0.305214 1.380276 -2.209337 22 8 0 1.997554 2.223130 0.024316 23 8 0 1.997382 -2.223246 0.024275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482051 0.000000 3 C 2.546685 1.521817 0.000000 4 C 2.818427 2.546685 1.482051 0.000000 5 C 2.425652 2.896674 2.487272 1.342231 0.000000 6 C 1.342231 2.487272 2.896673 2.425652 1.448398 7 H 1.101410 2.191783 3.527759 3.919778 3.438779 8 H 2.120214 1.125439 2.167430 3.294018 3.681744 9 H 3.293795 2.167437 1.125441 2.120196 3.207516 10 H 3.919779 3.527760 2.191784 1.101411 2.133699 11 H 3.393332 3.996016 3.495769 2.138654 1.100758 12 H 2.138653 3.495770 3.996015 3.393332 2.186000 13 H 2.121289 1.125730 2.168236 3.295288 3.684369 14 H 3.295510 2.168228 1.125727 2.121307 3.210565 15 C 4.546373 4.791997 4.416501 3.776621 3.572543 16 C 4.100106 3.988495 3.722491 3.606839 3.763470 17 C 3.606854 3.722356 3.988744 4.100107 4.014601 18 C 3.776772 4.416487 4.792189 4.546276 4.006799 19 O 4.376477 5.014164 5.014232 4.376297 3.764536 20 H 4.588224 4.125478 3.580557 3.643083 4.160666 21 H 3.643029 3.580446 4.125815 4.588293 4.616146 22 O 4.063866 4.962338 5.602869 5.389380 4.656007 23 O 5.389481 5.602648 4.962245 4.063662 3.903745 6 7 8 9 10 6 C 0.000000 7 H 2.133699 0.000000 8 H 3.207674 2.504579 0.000000 9 H 3.681485 4.194389 2.254644 0.000000 10 H 3.438779 5.021084 4.194643 2.504696 0.000000 11 H 2.186000 4.312517 4.754205 4.128919 2.496500 12 H 1.100758 2.496500 4.129056 4.753895 4.312517 13 H 3.210408 2.508449 1.801633 2.886896 4.197737 14 H 3.684625 4.197988 2.886651 1.801632 2.508331 15 C 4.006968 5.249238 5.912685 5.462308 4.017524 16 C 4.014684 4.758340 5.091715 4.784067 3.983561 17 C 3.763477 3.983636 4.783810 5.092030 4.758291 18 C 3.572594 4.017821 5.462255 5.912846 5.249037 19 O 3.764689 4.853550 6.106423 6.106449 4.853215 20 H 4.616223 5.330674 5.155562 4.512165 3.815215 21 H 4.160598 3.815170 4.511832 5.155998 5.330730 22 O 3.903758 4.001744 5.896608 6.692951 6.191662 23 O 4.656221 6.191872 6.692806 5.896547 4.001344 11 12 13 14 15 11 H 0.000000 12 H 2.462673 0.000000 13 H 4.758157 4.133274 0.000000 14 H 4.133410 4.758463 2.256490 0.000000 15 C 3.653562 4.352887 4.711771 4.132386 0.000000 16 C 4.242672 4.617698 3.635921 3.190698 1.497246 17 C 4.617503 4.242738 3.190189 3.636634 2.303755 18 C 4.352537 3.653700 4.132066 4.712404 2.272767 19 O 3.779097 3.779431 4.944713 4.945155 1.409290 20 H 4.696275 5.371581 3.733883 2.777949 2.268213 21 H 5.371398 4.696211 2.777558 3.734704 3.379165 22 O 4.959936 3.695043 4.693063 5.662365 3.403874 23 O 3.694993 4.960372 5.661694 4.693177 1.216876 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 C 2.303755 1.497246 0.000000 19 O 2.356214 2.356214 1.409290 0.000000 20 H 1.090240 2.216308 3.379165 3.382917 0.000000 21 H 2.216308 1.090240 2.268214 3.382918 2.760497 22 O 3.504698 2.507105 1.216876 2.241649 4.564846 23 O 2.507105 3.504698 3.403875 2.241649 2.926365 21 22 23 21 H 0.000000 22 O 2.926366 0.000000 23 O 4.564846 4.446375 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1273899 0.6268061 0.5287570 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 444.0990451011 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=899243. SCF Done: E(RAM1) = -0.920077194787E-01 A.U. after 11 cycles Convg = 0.4959D-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=811133. 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 -0.000515342 -0.000005693 0.000290532 2 6 -0.000317255 0.000002487 0.000144961 3 6 -0.000318038 -0.000002375 0.000145483 4 6 -0.000515088 0.000005724 0.000290369 5 6 -0.000693303 -0.000003220 0.000413778 6 6 -0.000693617 0.000003249 0.000414013 7 1 -0.000042940 -0.000000387 0.000023842 8 1 -0.000024063 -0.000000913 -0.000004410 9 1 -0.000024225 0.000000987 -0.000004195 10 1 -0.000042881 0.000000389 0.000023800 11 1 -0.000071993 0.000001014 0.000040972 12 1 -0.000072079 -0.000001025 0.000041008 13 1 -0.000013397 -0.000000691 0.000021626 14 1 -0.000013607 0.000000592 0.000021565 15 6 0.000389860 0.000002989 -0.000214170 16 6 0.000671540 -0.000002531 -0.000415704 17 6 0.000671479 0.000002451 -0.000415676 18 6 0.000389790 -0.000003018 -0.000214148 19 8 0.000277361 -0.000000001 -0.000109219 20 1 0.000073888 0.000002601 -0.000042487 21 1 0.000073872 -0.000002608 -0.000042483 22 8 0.000404959 -0.000002504 -0.000204719 23 8 0.000405079 0.000002484 -0.000204737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693617 RMS 0.000253314 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.42325 # 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 -1.941443 1.409257 0.670944 2 6 0 -2.730826 0.760843 -0.402779 3 6 0 -2.730946 -0.760966 -0.402523 4 6 0 -1.941310 -1.409144 0.671156 5 6 0 -1.259438 -0.724034 1.602405 6 6 0 -1.259549 0.724352 1.602327 7 1 0 -1.952556 2.510576 0.663301 8 1 0 -3.792055 1.127315 -0.324539 9 1 0 -3.792203 -1.127255 -0.323777 10 1 0 -1.952263 -2.510466 0.663639 11 1 0 -0.683858 -1.231084 2.391862 12 1 0 -0.684118 1.231575 2.391781 13 1 0 -2.341671 1.128020 -1.393213 14 1 0 -2.342207 -1.128527 -1.392974 15 6 0 1.682649 -1.136420 -0.422273 16 6 0 0.827106 -0.674399 -1.560843 17 6 0 0.827154 0.674402 -1.560828 18 6 0 1.682734 1.136337 -0.422251 19 8 0 2.193201 -0.000067 0.236594 20 1 0 0.320430 -1.380247 -2.219384 21 1 0 0.320526 1.380300 -2.219353 22 8 0 2.003177 2.223138 0.021531 23 8 0 2.003006 -2.223254 0.021489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482041 0.000000 3 C 2.546667 1.521809 0.000000 4 C 2.818401 2.546667 1.482041 0.000000 5 C 2.425630 2.896654 2.487254 1.342218 0.000000 6 C 1.342218 2.487255 2.896653 2.425630 1.448386 7 H 1.101402 2.191757 3.527727 3.919744 3.438755 8 H 2.120198 1.125446 2.167404 3.293978 3.681679 9 H 3.293732 2.167412 1.125449 2.120179 3.207439 10 H 3.919744 3.527729 2.191757 1.101402 2.133688 11 H 3.393300 3.995982 3.495736 2.138626 1.100743 12 H 2.138626 3.495736 3.995980 3.393299 2.185982 13 H 2.121324 1.125709 2.168241 3.295316 3.684434 14 H 3.295560 2.168232 1.125706 2.121344 3.210654 15 C 4.561759 4.804035 4.429580 3.795135 3.595172 16 C 4.121572 4.007482 3.742851 3.631225 3.789758 17 C 3.631246 3.742696 4.007746 4.121567 4.039249 18 C 3.795290 4.429548 4.804240 4.561656 4.026983 19 O 4.389777 5.023329 5.023411 4.389593 3.782894 20 H 4.609924 4.146623 3.604911 3.670358 4.187203 21 H 3.670308 3.604778 4.146972 4.609983 4.640080 22 O 4.079726 4.972839 5.612184 5.401339 4.672220 23 O 5.401445 5.611953 4.972763 4.079519 3.923072 6 7 8 9 10 6 C 0.000000 7 H 2.133688 0.000000 8 H 3.207613 2.504595 0.000000 9 H 3.681394 4.194334 2.254570 0.000000 10 H 3.438755 5.021042 4.194614 2.504724 0.000000 11 H 2.185982 4.312487 4.754133 4.128836 2.496483 12 H 1.100743 2.496482 4.128988 4.753791 4.312486 13 H 3.210481 2.508410 1.801576 2.886866 4.197720 14 H 3.684717 4.197996 2.886596 1.801575 2.508280 15 C 4.027159 5.262488 5.925069 5.475746 4.034823 16 C 4.039341 4.776757 5.109919 4.803480 4.005541 17 C 3.789772 4.005631 4.803190 5.110256 4.776693 18 C 3.595229 4.035133 5.475669 5.925241 5.262275 19 O 3.783053 4.865462 6.116302 6.116341 4.865115 20 H 4.640166 5.349285 5.175986 4.535535 3.841139 21 H 4.187140 3.841110 4.535157 5.176445 5.349325 22 O 3.923092 4.017750 5.908071 6.703044 6.202001 23 O 4.672440 6.202222 6.702894 5.908035 4.017338 11 12 13 14 15 11 H 0.000000 12 H 2.462659 0.000000 13 H 4.758204 4.133326 0.000000 14 H 4.133477 4.758541 2.256547 0.000000 15 C 3.678135 4.373544 4.718640 4.140265 0.000000 16 C 4.268113 4.641096 3.649378 3.206081 1.497250 17 C 4.640883 4.268197 3.205513 3.650147 2.303748 18 C 4.373176 3.678292 4.139888 4.719329 2.272757 19 O 3.799743 3.800097 4.949133 4.949630 1.409279 20 H 4.721698 5.393846 3.749765 2.799276 2.268194 21 H 5.393646 4.721651 2.798830 3.750635 3.379165 22 O 4.976974 3.717907 4.698775 5.667172 3.403870 23 O 3.717836 4.977426 5.666449 4.698938 1.216866 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 C 2.303748 1.497251 0.000000 19 O 2.356209 2.356209 1.409279 0.000000 20 H 1.090238 2.216314 3.379165 3.382898 0.000000 21 H 2.216314 1.090238 2.268194 3.382899 2.760547 22 O 3.504678 2.507084 1.216865 2.241652 4.564835 23 O 2.507084 3.504678 3.403870 2.241652 2.926302 21 22 23 21 H 0.000000 22 O 2.926303 0.000000 23 O 4.564835 4.446392 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255109 0.6220030 0.5257446 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 443.5824578637 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=899243. SCF Done: E(RAM1) = -0.921645510397E-01 A.U. after 11 cycles Convg = 0.4796D-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=811133. 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 -0.000486805 -0.000005430 0.000270045 2 6 -0.000306562 0.000002331 0.000138396 3 6 -0.000307438 -0.000002207 0.000138978 4 6 -0.000486524 0.000005456 0.000269865 5 6 -0.000650840 -0.000003130 0.000382307 6 6 -0.000651194 0.000003154 0.000382568 7 1 -0.000040479 -0.000000365 0.000022101 8 1 -0.000023242 -0.000000855 -0.000003396 9 1 -0.000023424 0.000000937 -0.000003154 10 1 -0.000040417 0.000000367 0.000022057 11 1 -0.000067309 0.000000956 0.000037651 12 1 -0.000067402 -0.000000969 0.000037687 13 1 -0.000013793 -0.000000636 0.000020310 14 1 -0.000014027 0.000000523 0.000020240 15 6 0.000369513 0.000002863 -0.000199793 16 6 0.000628605 -0.000002403 -0.000382938 17 6 0.000628539 0.000002325 -0.000382908 18 6 0.000369438 -0.000002891 -0.000199770 19 8 0.000269358 0.000000000 -0.000106121 20 1 0.000068975 0.000002489 -0.000038903 21 1 0.000068958 -0.000002495 -0.000038900 22 8 0.000387967 -0.000002344 -0.000193149 23 8 0.000388105 0.000002327 -0.000193173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651194 RMS 0.000238158 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.68209 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950959 1.409244 0.676142 2 6 0 -2.736903 0.760840 -0.400093 3 6 0 -2.737041 -0.760962 -0.399825 4 6 0 -1.950821 -1.409131 0.676350 5 6 0 -1.272029 -0.724028 1.609834 6 6 0 -1.272147 0.724347 1.609761 7 1 0 -1.961952 2.510556 0.668376 8 1 0 -3.798389 1.127290 -0.325191 9 1 0 -3.798562 -1.127203 -0.324369 10 1 0 -1.961644 -2.510445 0.668702 11 1 0 -0.698969 -1.231078 2.401102 12 1 0 -0.699249 1.231569 2.401036 13 1 0 -2.344725 1.128039 -1.389301 14 1 0 -2.345328 -1.128569 -1.389061 15 6 0 1.689907 -1.136416 -0.426102 16 6 0 0.839233 -0.674394 -1.568320 17 6 0 0.839279 0.674395 -1.568304 18 6 0 1.689990 1.136332 -0.426079 19 8 0 2.197312 -0.000067 0.235177 20 1 0 0.335648 -1.380273 -2.229191 21 1 0 0.335741 1.380325 -2.229158 22 8 0 2.008911 2.223146 0.018737 23 8 0 2.008743 -2.223263 0.018695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482032 0.000000 3 C 2.546650 1.521802 0.000000 4 C 2.818375 2.546650 1.482031 0.000000 5 C 2.425609 2.896636 2.487238 1.342206 0.000000 6 C 1.342206 2.487239 2.896634 2.425609 1.448375 7 H 1.101394 2.191730 3.527697 3.919711 3.438732 8 H 2.120180 1.125455 2.167377 3.293937 3.681602 9 H 3.293664 2.167386 1.125457 2.120158 3.207345 10 H 3.919711 3.527699 2.191730 1.101394 2.133678 11 H 3.393269 3.995949 3.495703 2.138599 1.100728 12 H 2.138599 3.495704 3.995948 3.393268 2.185964 13 H 2.121364 1.125686 2.168248 3.295346 3.684514 14 H 3.295617 2.168238 1.125683 2.121385 3.210763 15 C 4.577252 4.816316 4.442918 3.813748 3.617757 16 C 4.142986 4.026586 3.763324 3.655514 3.815829 17 C 3.655541 3.763146 4.026867 4.142972 4.063715 18 C 3.813907 4.442865 4.816536 4.577143 4.047153 19 O 4.403268 5.032795 5.032894 4.403079 3.801333 20 H 4.631516 4.167797 3.629262 3.697424 4.213478 21 H 3.697378 3.629102 4.168160 4.631566 4.663807 22 O 4.095753 4.983624 5.621757 5.413443 4.688496 23 O 5.413556 5.621513 4.983568 4.095543 3.942448 6 7 8 9 10 6 C 0.000000 7 H 2.133678 0.000000 8 H 3.207538 2.504616 0.000000 9 H 3.681286 4.194278 2.254493 0.000000 10 H 3.438732 5.021001 4.194589 2.504759 0.000000 11 H 2.185965 4.312458 4.754049 4.128736 2.496465 12 H 1.100728 2.496465 4.128905 4.753670 4.312458 13 H 3.210571 2.508367 1.801518 2.886839 4.197701 14 H 3.684827 4.198007 2.886539 1.801517 2.508223 15 C 4.047338 5.275828 5.937671 5.489419 4.052206 16 C 4.063816 4.795138 5.128252 4.823027 4.027438 17 C 3.815851 4.027546 4.822697 5.128616 4.795057 18 C 3.617822 4.052531 5.489313 5.937857 5.275600 19 O 3.801501 4.877537 6.126449 6.126502 4.877177 20 H 4.663903 5.367813 5.196474 4.558956 3.866862 21 H 4.213421 3.866850 4.558524 5.196959 5.367836 22 O 3.942474 4.033906 5.919791 6.713368 6.212459 23 O 4.688724 6.212693 6.713214 5.919783 4.033479 11 12 13 14 15 11 H 0.000000 12 H 2.462648 0.000000 13 H 4.758267 4.133396 0.000000 14 H 4.133563 4.758641 2.256608 0.000000 15 C 3.702536 4.394102 4.725861 4.148550 0.000000 16 C 4.293282 4.664269 3.663113 3.221775 1.497255 17 C 4.664036 4.293388 3.221136 3.663950 2.303742 18 C 4.393713 3.702717 4.148107 4.726616 2.272748 19 O 3.820348 3.820725 4.953953 4.954517 1.409269 20 H 4.746821 5.415878 3.765826 2.820780 2.268174 21 H 5.415659 4.746792 2.820267 3.766755 3.379165 22 O 4.993991 3.740683 4.704889 5.672327 3.403866 23 O 3.740588 4.994460 5.671539 4.705111 1.216855 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 C 2.303742 1.497255 0.000000 19 O 2.356204 2.356204 1.409269 0.000000 20 H 1.090236 2.216321 3.379165 3.382879 0.000000 21 H 2.216321 1.090236 2.268175 3.382880 2.760598 22 O 3.504659 2.507064 1.216855 2.241655 4.564825 23 O 2.507063 3.504659 3.403866 2.241656 2.926238 21 22 23 21 H 0.000000 22 O 2.926240 0.000000 23 O 4.564824 4.446409 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237128 0.6172199 0.5227121 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 443.0678692245 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=899243. SCF Done: E(RAM1) = -0.923117805542E-01 A.U. after 11 cycles Convg = 0.4831D-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=811133. 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=7.94D-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 -0.000459717 -0.000005106 0.000250564 2 6 -0.000296990 0.000002157 0.000132413 3 6 -0.000297976 -0.000002023 0.000133069 4 6 -0.000459407 0.000005127 0.000250371 5 6 -0.000609533 -0.000002989 0.000351936 6 6 -0.000609931 0.000003008 0.000352231 7 1 -0.000038166 -0.000000340 0.000020465 8 1 -0.000022553 -0.000000788 -0.000002377 9 1 -0.000022760 0.000000880 -0.000002106 10 1 -0.000038093 0.000000343 0.000020414 11 1 -0.000062702 0.000000889 0.000034461 12 1 -0.000062811 -0.000000905 0.000034504 13 1 -0.000014223 -0.000000580 0.000019026 14 1 -0.000014485 0.000000451 0.000018947 15 6 0.000350120 0.000002728 -0.000186072 16 6 0.000588291 -0.000002284 -0.000352414 17 6 0.000588219 0.000002206 -0.000352380 18 6 0.000350037 -0.000002755 -0.000186045 19 8 0.000261399 0.000000000 -0.000102628 20 1 0.000064370 0.000002382 -0.000035583 21 1 0.000064352 -0.000002388 -0.000035579 22 8 0.000371201 -0.000002220 -0.000181594 23 8 0.000371358 0.000002206 -0.000181623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609931 RMS 0.000223736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 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 = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.94093 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960539 1.409232 0.681277 2 6 0 -2.743184 0.760837 -0.397352 3 6 0 -2.743344 -0.760958 -0.397069 4 6 0 -1.960394 -1.409118 0.681480 5 6 0 -1.284584 -0.724023 1.617114 6 6 0 -1.284711 0.724341 1.617048 7 1 0 -1.971398 2.510537 0.673381 8 1 0 -3.804906 1.127266 -0.325636 9 1 0 -3.805111 -1.127147 -0.324741 10 1 0 -1.971070 -2.510425 0.673692 11 1 0 -0.713947 -1.231074 2.410112 12 1 0 -0.714252 1.231564 2.410063 13 1 0 -2.348131 1.128057 -1.385380 14 1 0 -2.348814 -1.128616 -1.385139 15 6 0 1.697236 -1.136412 -0.429900 16 6 0 0.851328 -0.674389 -1.575656 17 6 0 0.851373 0.674389 -1.575640 18 6 0 1.697317 1.136328 -0.429876 19 8 0 2.201560 -0.000067 0.233718 20 1 0 0.350777 -1.380301 -2.238791 21 1 0 0.350866 1.380349 -2.238757 22 8 0 2.014757 2.223154 0.015942 23 8 0 2.014591 -2.223271 0.015900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482023 0.000000 3 C 2.546633 1.521795 0.000000 4 C 2.818350 2.546634 1.482022 0.000000 5 C 2.425589 2.896618 2.487223 1.342194 0.000000 6 C 1.342194 2.487224 2.896617 2.425589 1.448364 7 H 1.101386 2.191705 3.527668 3.919678 3.438709 8 H 2.120158 1.125463 2.167350 3.293896 3.681518 9 H 3.293590 2.167359 1.125466 2.120134 3.207236 10 H 3.919679 3.527669 2.191705 1.101387 2.133668 11 H 3.393240 3.995918 3.495672 2.138574 1.100714 12 H 2.138574 3.495673 3.995917 3.393239 2.185948 13 H 2.121406 1.125663 2.168255 3.295377 3.684604 14 H 3.295680 2.168245 1.125660 2.121430 3.210888 15 C 4.592857 4.828865 4.456545 3.832465 3.640271 16 C 4.164352 4.045837 3.783944 3.679711 3.841662 17 C 3.679745 3.783739 4.046140 4.164328 4.087976 18 C 3.832630 4.456467 4.829104 4.592740 4.067285 19 O 4.416957 5.042591 5.042711 4.416761 3.819829 20 H 4.653007 4.189029 3.653644 3.724289 4.239470 21 H 3.724249 3.653452 4.189410 4.653046 4.687304 22 O 4.111948 4.994715 5.631610 5.425695 4.704811 23 O 5.425815 5.631350 4.994682 4.111733 3.961841 6 7 8 9 10 6 C 0.000000 7 H 2.133668 0.000000 8 H 3.207453 2.504641 0.000000 9 H 3.681164 4.194222 2.254413 0.000000 10 H 3.438709 5.020962 4.194569 2.504802 0.000000 11 H 2.185948 4.312431 4.753958 4.128621 2.496448 12 H 1.100714 2.496448 4.128810 4.753533 4.312431 13 H 3.210673 2.508322 1.801459 2.886814 4.197679 14 H 3.684954 4.198021 2.886478 1.801457 2.508161 15 C 4.067481 5.289266 5.950519 5.503359 4.069680 16 C 4.088089 4.813492 5.146750 4.842748 4.049263 17 C 3.841693 4.049392 4.842370 5.147147 4.813390 18 C 3.640346 4.070024 5.503218 5.950721 5.289020 19 O 3.820007 4.889787 6.136888 6.136961 4.889409 20 H 4.687412 5.386266 5.217064 4.582475 3.892392 21 H 4.239421 3.892401 4.581979 5.217580 5.386267 22 O 3.961876 4.050215 5.931789 6.723945 6.223040 23 O 4.705049 6.223289 6.723786 5.931817 4.049771 11 12 13 14 15 11 H 0.000000 12 H 2.462638 0.000000 13 H 4.758342 4.133481 0.000000 14 H 4.133668 4.758760 2.256673 0.000000 15 C 3.726718 4.414519 4.733471 4.157290 0.000000 16 C 4.318140 4.687181 3.677166 3.237828 1.497259 17 C 4.686921 4.318271 3.237103 3.678085 2.303737 18 C 4.414104 3.726928 4.156766 4.734308 2.272740 19 O 3.840865 3.841270 4.959217 4.959861 1.409259 20 H 4.771604 5.437644 3.782099 2.842509 2.268154 21 H 5.437401 4.771597 2.841916 3.783100 3.379166 22 O 5.010944 3.763317 4.711446 5.677864 3.403863 23 O 3.763193 5.011436 5.677000 4.711738 1.216846 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 C 2.303737 1.497259 0.000000 19 O 2.356199 2.356199 1.409260 0.000000 20 H 1.090234 2.216329 3.379166 3.382861 0.000000 21 H 2.216329 1.090234 2.268154 3.382861 2.760650 22 O 3.504641 2.507044 1.216846 2.241659 4.564815 23 O 2.507043 3.504641 3.403863 2.241659 2.926176 21 22 23 21 H 0.000000 22 O 2.926178 0.000000 23 O 4.564815 4.446425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1219972 0.6124564 0.5196593 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 442.5551943077 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=899243. SCF Done: E(RAM1) = -0.924498979091E-01 A.U. after 11 cycles Convg = 0.4576D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.34D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.98D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.46D-07 Max=7.88D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.99D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 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 -0.000434044 -0.000004724 0.000232088 2 6 -0.000288431 0.000001967 0.000126964 3 6 -0.000289550 -0.000001818 0.000127710 4 6 -0.000433688 0.000004743 0.000231867 5 6 -0.000569498 -0.000002802 0.000322765 6 6 -0.000569948 0.000002815 0.000323094 7 1 -0.000035988 -0.000000312 0.000018927 8 1 -0.000021988 -0.000000714 -0.000001363 9 1 -0.000022223 0.000000818 -0.000001056 10 1 -0.000035906 0.000000313 0.000018870 11 1 -0.000058197 0.000000812 0.000031417 12 1 -0.000058321 -0.000000831 0.000031465 13 1 -0.000014678 -0.000000525 0.000017775 14 1 -0.000014973 0.000000377 0.000017684 15 6 0.000331668 0.000002589 -0.000173009 16 6 0.000550541 -0.000002176 -0.000324053 17 6 0.000550458 0.000002097 -0.000324014 18 6 0.000331573 -0.000002613 -0.000172981 19 8 0.000253441 0.000000001 -0.000098779 20 1 0.000060066 0.000002282 -0.000032514 21 1 0.000060046 -0.000002288 -0.000032510 22 8 0.000354733 -0.000002124 -0.000170153 23 8 0.000354908 0.000002112 -0.000170192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569948 RMS 0.000210054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.19978 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970185 1.409221 0.686345 2 6 0 -2.749696 0.760835 -0.394545 3 6 0 -2.749884 -0.760953 -0.394243 4 6 0 -1.970032 -1.409105 0.686541 5 6 0 -1.297080 -0.724018 1.624223 6 6 0 -1.297218 0.724336 1.624165 7 1 0 -1.980900 2.510518 0.678314 8 1 0 -3.811634 1.127244 -0.325845 9 1 0 -3.811876 -1.127087 -0.324861 10 1 0 -1.980550 -2.510406 0.678607 11 1 0 -0.728752 -1.231070 2.418857 12 1 0 -0.729088 1.231560 2.418831 13 1 0 -2.351930 1.128074 -1.381450 14 1 0 -2.352710 -1.128667 -1.381206 15 6 0 1.704640 -1.136409 -0.433661 16 6 0 0.863400 -0.674385 -1.582853 17 6 0 0.863443 0.674383 -1.582836 18 6 0 1.704719 1.136324 -0.433637 19 8 0 2.205949 -0.000067 0.232225 20 1 0 0.365827 -1.380328 -2.248189 21 1 0 0.365911 1.380374 -2.248152 22 8 0 2.020711 2.223162 0.013155 23 8 0 2.020548 -2.223279 0.013111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482014 0.000000 3 C 2.546617 1.521788 0.000000 4 C 2.818326 2.546617 1.482013 0.000000 5 C 2.425570 2.896602 2.487209 1.342184 0.000000 6 C 1.342183 2.487210 2.896600 2.425570 1.448354 7 H 1.101379 2.191681 3.527640 3.919647 3.438688 8 H 2.120135 1.125472 2.167321 3.293856 3.681428 9 H 3.293511 2.167332 1.125475 2.120107 3.207115 10 H 3.919647 3.527641 2.191681 1.101379 2.133659 11 H 3.393212 3.995889 3.495643 2.138549 1.100701 12 H 2.138549 3.495643 3.995887 3.393211 2.185932 13 H 2.121450 1.125640 2.168264 3.295407 3.684701 14 H 3.295750 2.168252 1.125636 2.121477 3.211027 15 C 4.608577 4.841711 4.470492 3.851290 3.662687 16 C 4.185675 4.065267 3.804748 3.703823 3.867231 17 C 3.703866 3.804509 4.065597 4.185640 4.112009 18 C 3.851461 4.470384 4.841973 4.608449 4.087353 19 O 4.430848 5.052745 5.052890 4.430645 3.838356 20 H 4.674401 4.210351 3.678096 3.750961 4.265158 21 H 3.750927 3.677866 4.210753 4.674425 4.710551 22 O 4.128309 5.006137 5.641763 5.438092 4.721138 23 O 5.438221 5.641485 5.006132 4.128089 3.981221 6 7 8 9 10 6 C 0.000000 7 H 2.133659 0.000000 8 H 3.207360 2.504669 0.000000 9 H 3.681028 4.194163 2.254331 0.000000 10 H 3.438688 5.020924 4.194555 2.504850 0.000000 11 H 2.185933 4.312406 4.753861 4.128493 2.496431 12 H 1.100701 2.496431 4.128706 4.753382 4.312405 13 H 3.210785 2.508275 1.801399 2.886792 4.197653 14 H 3.685097 4.198040 2.886413 1.801397 2.508094 15 C 4.087563 5.302808 5.963642 5.517596 4.087252 16 C 4.112136 4.831825 5.165450 4.862683 4.071023 17 C 3.867274 4.071177 4.862248 5.165888 4.831698 18 C 3.662773 4.087619 5.517413 5.963864 5.302540 19 O 3.838547 4.902218 6.147648 6.147742 4.901819 20 H 4.710675 5.404649 5.237796 4.606139 3.917741 21 H 4.265117 3.917774 4.605564 5.238350 5.404625 22 O 3.981267 4.066682 5.944089 6.734797 6.233745 23 O 4.721388 6.234013 6.734630 5.944160 4.066216 11 12 13 14 15 11 H 0.000000 12 H 2.462629 0.000000 13 H 4.758424 4.133577 0.000000 14 H 4.133788 4.758897 2.256741 0.000000 15 C 3.750629 4.434750 4.741513 4.166532 0.000000 16 C 4.342642 4.709790 3.691580 3.254289 1.497262 17 C 4.709500 4.342803 3.253462 3.692599 2.303732 18 C 4.434304 3.750874 4.165911 4.742447 2.272733 19 O 3.861243 3.861683 4.964968 4.965709 1.409250 20 H 4.796009 5.459109 3.798620 2.864513 2.268133 21 H 5.458837 4.796029 2.863824 3.799709 3.379167 22 O 5.027790 3.785756 4.718488 5.683820 3.403860 23 O 3.785597 5.028310 5.682863 4.718865 1.216836 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 C 2.303732 1.497262 0.000000 19 O 2.356194 2.356194 1.409251 0.000000 20 H 1.090233 2.216338 3.379167 3.382842 0.000000 21 H 2.216337 1.090233 2.268134 3.382843 2.760703 22 O 3.504624 2.507025 1.216836 2.241663 4.564807 23 O 2.507024 3.504624 3.403860 2.241664 2.926115 21 22 23 21 H 0.000000 22 O 2.926117 0.000000 23 O 4.564806 4.446441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203660 0.6077118 0.5165861 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 442.0443713548 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=899243. SCF Done: E(RAM1) = -0.925793940189E-01 A.U. after 11 cycles Convg = 0.4420D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.34D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.37D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.82D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.50 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 -0.000409744 -0.000004291 0.000214596 2 6 -0.000280793 0.000001763 0.000122004 3 6 -0.000282066 -0.000001599 0.000122851 4 6 -0.000409335 0.000004305 0.000214345 5 6 -0.000530833 -0.000002568 0.000294865 6 6 -0.000531344 0.000002576 0.000295239 7 1 -0.000033940 -0.000000280 0.000017483 8 1 -0.000021533 -0.000000633 -0.000000361 9 1 -0.000021802 0.000000752 -0.000000011 10 1 -0.000033847 0.000000281 0.000017419 11 1 -0.000053807 0.000000728 0.000028525 12 1 -0.000053948 -0.000000750 0.000028578 13 1 -0.000015147 -0.000000470 0.000016556 14 1 -0.000015482 0.000000301 0.000016453 15 6 0.000314127 0.000002446 -0.000160611 16 6 0.000515281 -0.000002076 -0.000297767 17 6 0.000515188 0.000001997 -0.000297723 18 6 0.000314025 -0.000002470 -0.000160579 19 8 0.000245460 0.000000002 -0.000094618 20 1 0.000056056 0.000002189 -0.000029685 21 1 0.000056034 -0.000002194 -0.000029681 22 8 0.000338623 -0.000002052 -0.000158915 23 8 0.000338827 0.000002043 -0.000158963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531344 RMS 0.000197109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.45862 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979901 1.409209 0.691340 2 6 0 -2.756465 0.760832 -0.391662 3 6 0 -2.756686 -0.760949 -0.391339 4 6 0 -1.979739 -1.409093 0.691528 5 6 0 -1.309495 -0.724013 1.631139 6 6 0 -1.309647 0.724331 1.631091 7 1 0 -1.990465 2.510500 0.683172 8 1 0 -3.818597 1.127226 -0.325787 9 1 0 -3.818885 -1.127021 -0.324696 10 1 0 -1.990087 -2.510387 0.683444 11 1 0 -0.743342 -1.231066 2.427305 12 1 0 -0.743714 1.231555 2.427305 13 1 0 -2.356166 1.128087 -1.377510 14 1 0 -2.357065 -1.128723 -1.377262 15 6 0 1.712122 -1.136406 -0.437382 16 6 0 0.875456 -0.674381 -1.589913 17 6 0 0.875496 0.674377 -1.589895 18 6 0 1.712198 1.136320 -0.437357 19 8 0 2.210480 -0.000067 0.230702 20 1 0 0.380806 -1.380356 -2.257389 21 1 0 0.380885 1.380399 -2.257349 22 8 0 2.026773 2.223170 0.010382 23 8 0 2.026614 -2.223287 0.010337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482005 0.000000 3 C 2.546601 1.521781 0.000000 4 C 2.818302 2.546602 1.482005 0.000000 5 C 2.425552 2.896587 2.487196 1.342174 0.000000 6 C 1.342174 2.487197 2.896585 2.425552 1.448344 7 H 1.101372 2.191658 3.527612 3.919617 3.438668 8 H 2.120110 1.125481 2.167293 3.293819 3.681337 9 H 3.293426 2.167305 1.125484 2.120079 3.206983 10 H 3.919617 3.527614 2.191658 1.101372 2.133650 11 H 3.393185 3.995861 3.495614 2.138526 1.100687 12 H 2.138526 3.495615 3.995858 3.393185 2.185918 13 H 2.121496 1.125616 2.168273 3.295436 3.684802 14 H 3.295826 2.168259 1.125611 2.121526 3.211179 15 C 4.624413 4.854881 4.484789 3.870223 3.684971 16 C 4.206961 4.084910 3.825772 3.727856 3.892512 17 C 3.727908 3.825491 4.085272 4.206911 4.135788 18 C 3.870403 4.484644 4.855170 4.624273 4.107328 19 O 4.444945 5.063285 5.063460 4.444733 3.856883 20 H 4.695701 4.231796 3.702656 3.777447 4.290519 21 H 3.777421 3.702380 4.232224 4.695709 4.733527 22 O 4.144836 5.017912 5.652241 5.450635 4.737449 23 O 5.450776 5.651940 5.017942 4.144610 4.000556 6 7 8 9 10 6 C 0.000000 7 H 2.133650 0.000000 8 H 3.207262 2.504698 0.000000 9 H 3.680881 4.194100 2.254248 0.000000 10 H 3.438668 5.020887 4.194547 2.504904 0.000000 11 H 2.185918 4.312381 4.753762 4.128353 2.496415 12 H 1.100687 2.496414 4.128596 4.753216 4.312381 13 H 3.210903 2.508229 1.801339 2.886776 4.197623 14 H 3.685252 4.198063 2.886344 1.801337 2.508022 15 C 4.107555 5.316457 5.977067 5.532162 4.104927 16 C 4.135932 4.850143 5.184393 4.882877 4.092726 17 C 3.892569 4.092911 4.882371 5.184880 4.849985 18 C 3.685072 4.105322 5.531927 5.977314 5.316162 19 O 3.857089 4.914837 6.158753 6.158875 4.914412 20 H 4.733668 5.422968 5.258710 4.629998 3.942918 21 H 4.290488 3.942981 4.629328 5.259313 5.422913 22 O 4.000614 4.083308 5.956714 6.745945 6.244576 23 O 4.737714 6.244868 6.745770 5.956837 4.082816 11 12 13 14 15 11 H 0.000000 12 H 2.462622 0.000000 13 H 4.758511 4.133681 0.000000 14 H 4.133922 4.759049 2.256811 0.000000 15 C 3.774214 4.454750 4.750025 4.176328 0.000000 16 C 4.366743 4.732055 3.706398 3.271213 1.497266 17 C 4.731727 4.366942 3.270261 3.707538 2.303728 18 C 4.454265 3.774501 4.175589 4.751078 2.272726 19 O 3.881428 3.881910 4.971252 4.972111 1.409242 20 H 4.819995 5.480235 3.815428 2.886846 2.268113 21 H 5.479929 4.820048 2.886040 3.816624 3.379168 22 O 5.044482 3.807941 4.726056 5.690235 3.403857 23 O 3.807741 5.045036 5.689165 4.726536 1.216828 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 C 2.303728 1.497266 0.000000 19 O 2.356189 2.356190 1.409243 0.000000 20 H 1.090231 2.216347 3.379169 3.382825 0.000000 21 H 2.216347 1.090231 2.268114 3.382826 2.760755 22 O 3.504607 2.507006 1.216827 2.241667 4.564799 23 O 2.507006 3.504607 3.403858 2.241668 2.926056 21 22 23 21 H 0.000000 22 O 2.926058 0.000000 23 O 4.564798 4.446457 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1188207 0.6029863 0.5134928 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 441.5353680365 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=899243. SCF Done: E(RAM1) = -0.927007579839E-01 A.U. after 11 cycles Convg = 0.4168D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.31D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.37D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=3.57D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.50D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.03D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 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 -0.000386774 -0.000003817 0.000198073 2 6 -0.000273969 0.000001546 0.000117484 3 6 -0.000275426 -0.000001364 0.000118457 4 6 -0.000386310 0.000003825 0.000197790 5 6 -0.000493616 -0.000002300 0.000268286 6 6 -0.000494207 0.000002302 0.000268719 7 1 -0.000032018 -0.000000245 0.000016131 8 1 -0.000021177 -0.000000546 0.000000623 9 1 -0.000021483 0.000000682 0.000001024 10 1 -0.000031910 0.000000247 0.000016056 11 1 -0.000049546 0.000000637 0.000025789 12 1 -0.000049708 -0.000000663 0.000025850 13 1 -0.000015621 -0.000000415 0.000015372 14 1 -0.000016005 0.000000221 0.000015254 15 6 0.000297484 0.000002301 -0.000148877 16 6 0.000482423 -0.000001984 -0.000273463 17 6 0.000482324 0.000001903 -0.000273418 18 6 0.000297364 -0.000002323 -0.000148835 19 8 0.000237442 0.000000004 -0.000090195 20 1 0.000052329 0.000002102 -0.000027082 21 1 0.000052305 -0.000002107 -0.000027077 22 8 0.000322934 -0.000002002 -0.000147952 23 8 0.000323165 0.000001995 -0.000148007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494207 RMS 0.000184898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.71746 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989687 1.409198 0.696256 2 6 0 -2.763518 0.760830 -0.388695 3 6 0 -2.763780 -0.760945 -0.388345 4 6 0 -1.989514 -1.409081 0.696434 5 6 0 -1.321804 -0.724009 1.637840 6 6 0 -1.321972 0.724326 1.637804 7 1 0 -2.000098 2.510482 0.687952 8 1 0 -3.825822 1.127213 -0.325434 9 1 0 -3.826166 -1.126951 -0.324210 10 1 0 -1.999685 -2.510368 0.688197 11 1 0 -0.757670 -1.231064 2.435419 12 1 0 -0.758088 1.231551 2.435452 13 1 0 -2.360885 1.128097 -1.373559 14 1 0 -2.361929 -1.128785 -1.373308 15 6 0 1.719683 -1.136403 -0.441058 16 6 0 0.887502 -0.674377 -1.596836 17 6 0 0.887540 0.674372 -1.596816 18 6 0 1.719756 1.136317 -0.441032 19 8 0 2.215153 -0.000067 0.229159 20 1 0 0.395725 -1.380383 -2.266396 21 1 0 0.395797 1.380424 -2.266353 22 8 0 2.032940 2.223177 0.007632 23 8 0 2.032787 -2.223294 0.007586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481997 0.000000 3 C 2.546586 1.521775 0.000000 4 C 2.818279 2.546587 1.481996 0.000000 5 C 2.425535 2.896572 2.487184 1.342164 0.000000 6 C 1.342164 2.487184 2.896570 2.425534 1.448335 7 H 1.101365 2.191635 3.527586 3.919587 3.438648 8 H 2.120084 1.125490 2.167264 3.293787 3.681246 9 H 3.293335 2.167278 1.125494 2.120048 3.206841 10 H 3.919588 3.527588 2.191635 1.101365 2.133641 11 H 3.393160 3.995834 3.495587 2.138504 1.100675 12 H 2.138503 3.495588 3.995831 3.393160 2.185904 13 H 2.121542 1.125591 2.168283 3.295460 3.684902 14 H 3.295909 2.168267 1.125586 2.121577 3.211341 15 C 4.640366 4.868401 4.499466 3.889265 3.707092 16 C 4.228212 4.104799 3.847052 3.751812 3.917476 17 C 3.751878 3.846721 4.105201 4.228145 4.159287 18 C 3.889455 4.499276 4.868724 4.640212 4.127179 19 O 4.459248 5.074237 5.074448 4.459024 3.875376 20 H 4.716912 4.253395 3.727365 3.803754 4.315528 21 H 3.803737 3.727032 4.253857 4.716900 4.756207 22 O 4.161526 5.030065 5.663065 5.463322 4.753713 23 O 5.463476 5.662736 5.030137 4.161292 4.019808 6 7 8 9 10 6 C 0.000000 7 H 2.133641 0.000000 8 H 3.207161 2.504726 0.000000 9 H 3.680721 4.194033 2.254164 0.000000 10 H 3.438648 5.020851 4.194547 2.504964 0.000000 11 H 2.185904 4.312358 4.753665 4.128203 2.496399 12 H 1.100675 2.496399 4.128482 4.753037 4.312358 13 H 3.211024 2.508184 1.801279 2.886766 4.197586 14 H 3.685420 4.198093 2.886270 1.801277 2.507946 15 C 4.127426 5.330216 5.990822 5.547088 4.122705 16 C 4.159452 4.868451 5.203616 4.903373 4.114376 17 C 3.917551 4.114598 4.902781 5.204163 4.868257 18 C 3.707210 4.123136 5.546790 5.991100 5.329889 19 O 3.875601 4.927646 6.170228 6.170383 4.927189 20 H 4.756370 5.441229 5.279851 4.654102 3.967930 21 H 4.315511 3.968030 4.653316 5.280512 5.441136 22 O 4.019882 4.100094 5.969687 6.757410 6.255533 23 O 4.753996 6.255853 6.757226 5.969873 4.099570 11 12 13 14 15 11 H 0.000000 12 H 2.462615 0.000000 13 H 4.758597 4.133790 0.000000 14 H 4.134067 4.759216 2.256882 0.000000 15 C 3.797415 4.474468 4.759050 4.186729 0.000000 16 C 4.390395 4.753932 3.721664 3.288655 1.497269 17 C 4.753559 4.390640 3.287549 3.722953 2.303724 18 C 4.473936 3.797755 4.185846 4.760250 2.272720 19 O 3.901361 3.901894 4.978111 4.979115 1.409234 20 H 4.843519 5.500986 3.832561 2.909563 2.268094 21 H 5.500637 4.843612 2.908615 3.833889 3.379170 22 O 5.060972 3.829813 4.734194 5.697150 3.403855 23 O 3.829562 5.061568 5.695940 4.734801 1.216819 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 C 2.303724 1.497269 0.000000 19 O 2.356185 2.356185 1.409235 0.000000 20 H 1.090230 2.216357 3.379170 3.382808 0.000000 21 H 2.216356 1.090230 2.268095 3.382809 2.760807 22 O 3.504592 2.506989 1.216819 2.241671 4.564792 23 O 2.506988 3.504592 3.403856 2.241672 2.925998 21 22 23 21 H 0.000000 22 O 2.926000 0.000000 23 O 4.564791 4.446472 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1173632 0.5982800 0.5103798 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 441.0281878909 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=899243. SCF Done: E(RAM1) = -0.928144743257E-01 A.U. after 11 cycles Convg = 0.4004D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.52D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.65D-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 86.58 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 -0.000365095 -0.000003309 0.000182506 2 6 -0.000267862 0.000001322 0.000113362 3 6 -0.000269541 -0.000001121 0.000114483 4 6 -0.000364557 0.000003314 0.000182180 5 6 -0.000457917 -0.000002001 0.000243065 6 6 -0.000458601 0.000001996 0.000243564 7 1 -0.000030212 -0.000000207 0.000014864 8 1 -0.000020904 -0.000000454 0.000001579 9 1 -0.000021254 0.000000613 0.000002042 10 1 -0.000030087 0.000000210 0.000014778 11 1 -0.000045429 0.000000540 0.000023210 12 1 -0.000045615 -0.000000571 0.000023281 13 1 -0.000016091 -0.000000362 0.000014225 14 1 -0.000016534 0.000000139 0.000014093 15 6 0.000281703 0.000002147 -0.000137786 16 6 0.000451878 -0.000001904 -0.000251045 17 6 0.000451763 0.000001820 -0.000250991 18 6 0.000281577 -0.000002183 -0.000137735 19 8 0.000229388 0.000000017 -0.000085568 20 1 0.000048876 0.000002022 -0.000024692 21 1 0.000048848 -0.000002026 -0.000024689 22 8 0.000307702 -0.000001966 -0.000137328 23 8 0.000307964 0.000001966 -0.000137398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458601 RMS 0.000173411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.97629 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999546 1.409187 0.701088 2 6 0 -2.770881 0.760828 -0.385634 3 6 0 -2.771193 -0.760941 -0.385250 4 6 0 -1.999358 -1.409070 0.701254 5 6 0 -1.333980 -0.724005 1.644302 6 6 0 -1.334168 0.724322 1.644281 7 1 0 -2.009801 2.510466 0.692650 8 1 0 -3.833334 1.127207 -0.324753 9 1 0 -3.833747 -1.126873 -0.323366 10 1 0 -2.009346 -2.510351 0.692861 11 1 0 -0.771690 -1.231061 2.443164 12 1 0 -0.772164 1.231547 2.443236 13 1 0 -2.366130 1.128100 -1.369599 14 1 0 -2.367352 -1.128853 -1.369343 15 6 0 1.727326 -1.136400 -0.444685 16 6 0 0.899547 -0.674374 -1.603623 17 6 0 0.899581 0.674366 -1.603602 18 6 0 1.727395 1.136314 -0.444658 19 8 0 2.219967 -0.000067 0.227603 20 1 0 0.410592 -1.380411 -2.275214 21 1 0 0.410656 1.380448 -2.275167 22 8 0 2.039210 2.223184 0.004913 23 8 0 2.039062 -2.223301 0.004866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481989 0.000000 3 C 2.546571 1.521769 0.000000 4 C 2.818257 2.546572 1.481988 0.000000 5 C 2.425518 2.896558 2.487172 1.342156 0.000000 6 C 1.342156 2.487173 2.896556 2.425518 1.448326 7 H 1.101358 2.191613 3.527560 3.919559 3.438630 8 H 2.120057 1.125499 2.167235 3.293761 3.681159 9 H 3.293236 2.167251 1.125503 2.120015 3.206689 10 H 3.919559 3.527563 2.191613 1.101358 2.133633 11 H 3.393136 3.995808 3.495561 2.138483 1.100662 12 H 2.138482 3.495562 3.995805 3.393136 2.185891 13 H 2.121588 1.125567 2.168293 3.295479 3.684999 14 H 3.296000 2.168275 1.125560 2.121629 3.211513 15 C 4.656435 4.882297 4.514551 3.908414 3.729012 16 C 4.249431 4.124966 3.868625 3.775696 3.942095 17 C 3.775778 3.868232 4.125418 4.249343 4.182477 18 C 3.908617 4.514306 4.882663 4.656262 4.146872 19 O 4.473755 5.085625 5.085882 4.473515 3.893798 20 H 4.738037 4.275183 3.752261 3.829888 4.340161 21 H 3.829882 3.751859 4.275687 4.738002 4.778568 22 O 4.178373 5.042617 5.674258 5.476147 4.769898 23 O 5.476318 5.673894 5.042742 4.178130 4.038942 6 7 8 9 10 6 C 0.000000 7 H 2.133633 0.000000 8 H 3.207061 2.504752 0.000000 9 H 3.680550 4.193960 2.254081 0.000000 10 H 3.438629 5.020816 4.194556 2.505028 0.000000 11 H 2.185891 4.312336 4.753574 4.128043 2.496384 12 H 1.100662 2.496384 4.128367 4.752844 4.312335 13 H 3.211145 2.508142 1.801220 2.886764 4.197542 14 H 3.685601 4.198130 2.886188 1.801218 2.507865 15 C 4.147145 5.344088 6.004935 5.562404 4.140588 16 C 4.182668 4.886755 5.223157 4.924214 4.135977 17 C 3.942191 4.136247 4.923516 5.223779 4.886515 18 C 3.729151 4.141062 5.562029 6.005250 5.343720 19 O 3.894046 4.940646 6.182095 6.182291 4.940150 20 H 4.778757 5.459435 5.301260 4.678505 3.992785 21 H 4.340160 3.992931 4.677575 5.301995 5.459297 22 O 4.039034 4.117038 5.983028 6.769215 6.266613 23 O 4.770204 6.266968 6.769018 5.983292 4.116473 11 12 13 14 15 11 H 0.000000 12 H 2.462609 0.000000 13 H 4.758680 4.133901 0.000000 14 H 4.134222 4.759399 2.256954 0.000000 15 C 3.820171 4.493853 4.768627 4.197790 0.000000 16 C 4.413549 4.775377 3.737422 3.306670 1.497272 17 C 4.774946 4.413851 3.305374 3.738895 2.303720 18 C 4.493262 3.820575 4.196728 4.770008 2.272714 19 O 3.920978 3.921575 4.985589 4.986772 1.409227 20 H 4.866537 5.521323 3.850058 2.932722 2.268074 21 H 5.520921 4.866679 2.931599 3.851551 3.379172 22 O 5.077207 3.851310 4.742943 5.704606 3.403853 23 O 3.850995 5.077856 5.703223 4.743707 1.216811 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 C 2.303720 1.497272 0.000000 19 O 2.356181 2.356181 1.409228 0.000000 20 H 1.090228 2.216367 3.379173 3.382791 0.000000 21 H 2.216366 1.090228 2.268076 3.382792 2.760858 22 O 3.504578 2.506972 1.216811 2.241675 4.564786 23 O 2.506971 3.504577 3.403854 2.241676 2.925943 21 22 23 21 H 0.000000 22 O 2.925945 0.000000 23 O 4.564785 4.446485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1159948 0.5935936 0.5072480 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 440.5228766554 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=899243. SCF Done: E(RAM1) = -0.929210202841E-01 A.U. after 11 cycles Convg = 0.3894D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.40D-05 Max=1.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.23D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.69D-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 86.62 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 -0.000344668 -0.000002781 0.000167878 2 6 -0.000262366 0.000001096 0.000109597 3 6 -0.000264312 -0.000000872 0.000110898 4 6 -0.000344039 0.000002782 0.000167494 5 6 -0.000423785 -0.000001679 0.000219216 6 6 -0.000424579 0.000001668 0.000219791 7 1 -0.000028518 -0.000000168 0.000013681 8 1 -0.000020698 -0.000000359 0.000002501 9 1 -0.000021096 0.000000544 0.000003037 10 1 -0.000028374 0.000000171 0.000013582 11 1 -0.000041466 0.000000440 0.000020784 12 1 -0.000041683 -0.000000475 0.000020868 13 1 -0.000016548 -0.000000314 0.000013122 14 1 -0.000017065 0.000000055 0.000012975 15 6 0.000266772 0.000002011 -0.000127334 16 6 0.000423531 -0.000001831 -0.000230405 17 6 0.000423408 0.000001744 -0.000230347 18 6 0.000266618 -0.000002030 -0.000127284 19 8 0.000221301 0.000000004 -0.000080787 20 1 0.000045680 0.000001948 -0.000022505 21 1 0.000045651 -0.000001952 -0.000022499 22 8 0.000292966 -0.000001950 -0.000127091 23 8 0.000293268 0.000001948 -0.000127171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424579 RMS 0.000162637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 14.23513 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009477 1.409177 0.705829 2 6 0 -2.778579 0.760826 -0.382469 3 6 0 -2.778953 -0.760936 -0.382043 4 6 0 -2.009271 -1.409059 0.705979 5 6 0 -1.345995 -0.724001 1.650501 6 6 0 -1.346209 0.724317 1.650499 7 1 0 -2.019579 2.510449 0.697261 8 1 0 -3.841159 1.127210 -0.323715 9 1 0 -3.841658 -1.126787 -0.322126 10 1 0 -2.019071 -2.510334 0.697432 11 1 0 -0.785350 -1.231060 2.450502 12 1 0 -0.785894 1.231543 2.450624 13 1 0 -2.371943 1.128095 -1.365630 14 1 0 -2.373388 -1.128929 -1.365368 15 6 0 1.735049 -1.136398 -0.448258 16 6 0 0.911595 -0.674372 -1.610276 17 6 0 0.911626 0.674361 -1.610253 18 6 0 1.735114 1.136311 -0.448228 19 8 0 2.224918 -0.000067 0.226042 20 1 0 0.425418 -1.380438 -2.283847 21 1 0 0.425473 1.380471 -2.283796 22 8 0 2.045579 2.223190 0.002233 23 8 0 2.045438 -2.223308 0.002184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481981 0.000000 3 C 2.546556 1.521763 0.000000 4 C 2.818236 2.546557 1.481980 0.000000 5 C 2.425503 2.896546 2.487161 1.342148 0.000000 6 C 1.342148 2.487162 2.896543 2.425502 1.448318 7 H 1.101352 2.191593 3.527536 3.919531 3.438612 8 H 2.120030 1.125507 2.167206 3.293743 3.681081 9 H 3.293128 2.167225 1.125513 2.119981 3.206529 10 H 3.919532 3.527538 2.191593 1.101352 2.133626 11 H 3.393114 3.995784 3.495537 2.138463 1.100650 12 H 2.138462 3.495538 3.995780 3.393113 2.185878 13 H 2.121634 1.125542 2.168303 3.295489 3.685089 14 H 3.296099 2.168282 1.125535 2.121682 3.211693 15 C 4.672617 4.896593 4.530074 3.927663 3.750692 16 C 4.270618 4.145442 3.890526 3.799508 3.966339 17 C 3.799610 3.890056 4.145955 4.270504 4.205328 18 C 3.927883 4.529760 4.897011 4.672421 4.166372 19 O 4.488459 5.097472 5.097785 4.488202 3.912107 20 H 4.759079 4.297191 3.777384 3.855852 4.364391 21 H 3.855861 3.776897 4.297747 4.759014 4.800583 22 O 4.195372 5.055591 5.685840 5.489107 4.785968 23 O 5.489299 5.685433 5.055779 4.195115 4.057917 6 7 8 9 10 6 C 0.000000 7 H 2.133626 0.000000 8 H 3.206965 2.504775 0.000000 9 H 3.680367 4.193878 2.253998 0.000000 10 H 3.438611 5.020783 4.194576 2.505099 0.000000 11 H 2.185878 4.312315 4.753492 4.127875 2.496370 12 H 1.100650 2.496369 4.128255 4.752637 4.312314 13 H 3.211262 2.508104 1.801162 2.886773 4.197488 14 H 3.685793 4.198178 2.886097 1.801159 2.507780 15 C 4.166676 5.358073 6.019430 5.578141 4.158572 16 C 4.205551 4.905058 5.243054 4.945445 4.157532 17 C 3.966462 4.157860 4.944615 5.243769 4.904761 18 C 3.750859 4.159101 5.577670 6.019792 5.357654 19 O 3.912385 4.953836 6.194375 6.194621 4.953291 20 H 4.800806 5.477593 5.322978 4.703257 4.017489 21 H 4.364410 4.017690 4.702150 5.323805 5.477397 22 O 4.058032 4.134137 5.996757 6.781380 6.277812 23 O 4.786303 6.278212 6.781165 5.997118 4.133520 11 12 13 14 15 11 H 0.000000 12 H 2.462603 0.000000 13 H 4.758755 4.134011 0.000000 14 H 4.134387 4.759597 2.257025 0.000000 15 C 3.842419 4.512851 4.778795 4.209561 0.000000 16 C 4.436151 4.796342 3.753713 3.325315 1.497274 17 C 4.795841 4.436525 3.323783 3.755415 2.303717 18 C 4.512186 3.842902 4.208278 4.780402 2.272709 19 O 3.940213 3.940891 4.993726 4.995131 1.409220 20 H 4.889001 5.541204 3.867957 2.956379 2.268056 21 H 5.540737 4.889205 2.955039 3.869654 3.379175 22 O 5.093135 3.872367 4.752344 5.712644 3.403852 23 O 3.871973 5.093849 5.711048 4.753303 1.216803 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 C 2.303717 1.497275 0.000000 19 O 2.356177 2.356177 1.409221 0.000000 20 H 1.090227 2.216377 3.379175 3.382775 0.000000 21 H 2.216376 1.090227 2.268057 3.382777 2.760909 22 O 3.504564 2.506957 1.216803 2.241679 4.564780 23 O 2.506956 3.504564 3.403852 2.241679 2.925890 21 22 23 21 H 0.000000 22 O 2.925893 0.000000 23 O 4.564780 4.446498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147172 0.5889284 0.5040987 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 440.0195295167 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=899243. SCF Done: E(RAM1) = -0.930208632017E-01 A.U. after 11 cycles Convg = 0.4186D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.28D-04 Max=8.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.03D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.55D-07 Max=7.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.72D-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 86.66 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 -0.000325441 -0.000002248 0.000154164 2 6 -0.000257376 0.000000873 0.000106143 3 6 -0.000259652 -0.000000630 0.000107663 4 6 -0.000324701 0.000002243 0.000153710 5 6 -0.000391255 -0.000001349 0.000196731 6 6 -0.000392187 0.000001331 0.000197407 7 1 -0.000026935 -0.000000129 0.000012579 8 1 -0.000020536 -0.000000261 0.000003380 9 1 -0.000020989 0.000000482 0.000004007 10 1 -0.000026765 0.000000133 0.000012463 11 1 -0.000037672 0.000000340 0.000018508 12 1 -0.000037924 -0.000000379 0.000018608 13 1 -0.000016985 -0.000000270 0.000012070 14 1 -0.000017593 -0.000000029 0.000011910 15 6 0.000252656 0.000001877 -0.000117515 16 6 0.000397272 -0.000001768 -0.000211442 17 6 0.000397132 0.000001674 -0.000211375 18 6 0.000252484 -0.000001896 -0.000117457 19 8 0.000213191 0.000000008 -0.000075908 20 1 0.000042730 0.000001881 -0.000020501 21 1 0.000042697 -0.000001884 -0.000020496 22 8 0.000278749 -0.000001942 -0.000117276 23 8 0.000279099 0.000001941 -0.000117373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397272 RMS 0.000152557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 14.49397 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019478 1.409167 0.710473 2 6 0 -2.786634 0.760825 -0.379193 3 6 0 -2.787086 -0.760932 -0.378715 4 6 0 -2.019249 -1.409048 0.710604 5 6 0 -1.357820 -0.723998 1.656415 6 6 0 -1.358066 0.724312 1.656436 7 1 0 -2.029433 2.510434 0.701782 8 1 0 -3.849319 1.127224 -0.322292 9 1 0 -3.849924 -1.126691 -0.320449 10 1 0 -2.028858 -2.510317 0.701901 11 1 0 -0.798601 -1.231058 2.457396 12 1 0 -0.799233 1.231539 2.457581 13 1 0 -2.378364 1.128079 -1.361654 14 1 0 -2.380088 -1.129015 -1.361384 15 6 0 1.742853 -1.136397 -0.451770 16 6 0 0.923653 -0.674370 -1.616795 17 6 0 0.923679 0.674356 -1.616770 18 6 0 1.742911 1.136309 -0.451738 19 8 0 2.230002 -0.000066 0.224487 20 1 0 0.440211 -1.380465 -2.292300 21 1 0 0.440254 1.380493 -2.292244 22 8 0 2.052041 2.223196 -0.000399 23 8 0 2.051910 -2.223313 -0.000451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481974 0.000000 3 C 2.546542 1.521757 0.000000 4 C 2.818215 2.546544 1.481973 0.000000 5 C 2.425488 2.896534 2.487151 1.342140 0.000000 6 C 1.342140 2.487152 2.896530 2.425487 1.448310 7 H 1.101346 2.191573 3.527512 3.919504 3.438595 8 H 2.120003 1.125516 2.167177 3.293738 3.681015 9 H 3.293009 2.167200 1.125523 2.119945 3.206359 10 H 3.919505 3.527515 2.191573 1.101346 2.133619 11 H 3.393092 3.995761 3.495513 2.138444 1.100639 12 H 2.138443 3.495514 3.995757 3.393091 2.185866 13 H 2.121678 1.125518 2.168314 3.295486 3.685165 14 H 3.296209 2.168288 1.125509 2.121735 3.211882 15 C 4.688906 4.911310 4.546059 3.947007 3.772093 16 C 4.291774 4.166254 3.912789 3.823246 3.990174 17 C 3.823373 3.912224 4.166846 4.291628 4.227809 18 C 3.947248 4.545660 4.911794 4.688681 4.185640 19 O 4.503355 5.109796 5.110180 4.503074 3.930262 20 H 4.780038 4.319448 3.802772 3.881648 4.388190 21 H 3.881677 3.802178 4.320071 4.779937 4.822226 22 O 4.212512 5.069003 5.697832 5.502193 4.801889 23 O 5.502411 5.697370 5.069272 4.212239 4.076690 6 7 8 9 10 6 C 0.000000 7 H 2.133618 0.000000 8 H 3.206875 2.504792 0.000000 9 H 3.680170 4.193784 2.253916 0.000000 10 H 3.438594 5.020751 4.194611 2.505175 0.000000 11 H 2.185866 4.312295 4.753425 4.127698 2.496357 12 H 1.100639 2.496356 4.128148 4.752412 4.312294 13 H 3.211371 2.508072 1.801106 2.886795 4.197421 14 H 3.685999 4.198237 2.885995 1.801102 2.507689 15 C 4.185984 5.372168 6.034329 5.594327 4.176652 16 C 4.228072 4.923362 5.263340 4.967107 4.179040 17 C 3.990330 4.179442 4.966112 5.264172 4.922993 18 C 3.772294 4.177249 5.593736 6.034751 5.371686 19 O 3.930577 4.967213 6.207084 6.207394 4.966606 20 H 4.822489 5.495704 5.345045 4.728410 4.042043 21 H 4.388235 4.042316 4.727081 5.345987 5.495437 22 O 4.076835 4.151385 6.010892 6.793922 6.289127 23 O 4.802260 6.289582 6.793687 6.011374 4.150703 11 12 13 14 15 11 H 0.000000 12 H 2.462597 0.000000 13 H 4.758815 4.134116 0.000000 14 H 4.134561 4.759812 2.257094 0.000000 15 C 3.864090 4.531406 4.789589 4.222096 0.000000 16 C 4.458149 4.816780 3.770575 3.344644 1.497277 17 C 4.816189 4.458611 3.342819 3.772565 2.303714 18 C 4.530648 3.864674 4.220536 4.791479 2.272705 19 O 3.958997 3.959776 5.002559 5.004242 1.409214 20 H 4.910864 5.560589 3.886291 2.980590 2.268038 21 H 5.560040 4.911146 2.978980 3.888247 3.379178 22 O 5.108697 3.892918 4.762435 5.721308 3.403850 23 O 3.892427 5.109495 5.719443 4.763636 1.216796 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 C 2.303714 1.497277 0.000000 19 O 2.356173 2.356174 1.409215 0.000000 20 H 1.090226 2.216387 3.379178 3.382760 0.000000 21 H 2.216386 1.090226 2.268039 3.382762 2.760958 22 O 3.504552 2.506942 1.216796 2.241682 4.564776 23 O 2.506942 3.504551 3.403851 2.241682 2.925840 21 22 23 21 H 0.000000 22 O 2.925843 0.000000 23 O 4.564775 4.446509 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1135317 0.5842861 0.5009335 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 439.5182961274 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=899243. SCF Done: E(RAM1) = -0.931144578799E-01 A.U. after 11 cycles Convg = 0.3849D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.66D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.57D-07 Max=8.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 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 -0.000307363 -0.000001728 0.000141350 2 6 -0.000252788 0.000000663 0.000102961 3 6 -0.000255465 -0.000000398 0.000104753 4 6 -0.000306490 0.000001720 0.000140802 5 6 -0.000360358 -0.000001025 0.000175599 6 6 -0.000361466 0.000001000 0.000176397 7 1 -0.000025452 -0.000000091 0.000011553 8 1 -0.000020399 -0.000000163 0.000004209 9 1 -0.000020912 0.000000427 0.000004946 10 1 -0.000025251 0.000000096 0.000011414 11 1 -0.000034054 0.000000244 0.000016368 12 1 -0.000034349 -0.000000287 0.000016491 13 1 -0.000017394 -0.000000236 0.000011078 14 1 -0.000018115 -0.000000112 0.000010909 15 6 0.000239324 0.000001753 -0.000108308 16 6 0.000372971 -0.000001710 -0.000194041 17 6 0.000372814 0.000001610 -0.000193968 18 6 0.000239125 -0.000001771 -0.000108241 19 8 0.000205094 0.000000009 -0.000070984 20 1 0.000040008 0.000001820 -0.000018671 21 1 0.000039971 -0.000001822 -0.000018666 22 8 0.000265073 -0.000001939 -0.000107920 23 8 0.000265474 0.000001940 -0.000108033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372971 RMS 0.000143152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.75280 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029547 1.409158 0.715013 2 6 0 -2.795067 0.760824 -0.375798 3 6 0 -2.795617 -0.760927 -0.375254 4 6 0 -2.029288 -1.409037 0.715120 5 6 0 -1.369424 -0.723995 1.662019 6 6 0 -1.369710 0.724308 1.662070 7 1 0 -2.039364 2.510418 0.706209 8 1 0 -3.857833 1.127254 -0.320460 9 1 0 -3.858573 -1.126582 -0.318297 10 1 0 -2.038704 -2.510301 0.706262 11 1 0 -0.811389 -1.231058 2.463809 12 1 0 -0.812132 1.231534 2.464073 13 1 0 -2.385429 1.128048 -1.357673 14 1 0 -2.387503 -1.129112 -1.357393 15 6 0 1.750734 -1.136395 -0.455217 16 6 0 0.935726 -0.674368 -1.623180 17 6 0 0.935745 0.674351 -1.623153 18 6 0 1.750786 1.136307 -0.455183 19 8 0 2.235213 -0.000066 0.222947 20 1 0 0.454978 -1.380491 -2.300576 21 1 0 0.455008 1.380514 -2.300513 22 8 0 2.058593 2.223201 -0.002976 23 8 0 2.058472 -2.223318 -0.003030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481966 0.000000 3 C 2.546529 1.521751 0.000000 4 C 2.818195 2.546530 1.481966 0.000000 5 C 2.425474 2.896522 2.487141 1.342134 0.000000 6 C 1.342133 2.487143 2.896518 2.425473 1.448302 7 H 1.101340 2.191553 3.527489 3.919479 3.438578 8 H 2.119977 1.125524 2.167148 3.293748 3.680968 9 H 3.292876 2.167176 1.125532 2.119908 3.206180 10 H 3.919479 3.527492 2.191553 1.101340 2.133612 11 H 3.393071 3.995740 3.495491 2.138426 1.100628 12 H 2.138425 3.495493 3.995734 3.393070 2.185854 13 H 2.121721 1.125494 2.168324 3.295468 3.685223 14 H 3.296333 2.168293 1.125484 2.121788 3.212079 15 C 4.705295 4.926465 4.562530 3.966433 3.793171 16 C 4.312896 4.187428 3.935445 3.846907 4.013566 17 C 3.847066 3.934760 4.188119 4.312708 4.249886 18 C 3.966702 4.562025 4.927033 4.705034 4.204637 19 O 4.518431 5.122613 5.123085 4.518120 3.948216 20 H 4.800914 4.341981 3.828458 3.907277 4.411529 21 H 3.907330 3.827732 4.342690 4.800768 4.843467 22 O 4.229783 5.082869 5.710250 5.515395 4.817620 23 O 5.515647 5.709720 5.083239 4.229489 4.095220 6 7 8 9 10 6 C 0.000000 7 H 2.133611 0.000000 8 H 3.206797 2.504800 0.000000 9 H 3.679956 4.193674 2.253837 0.000000 10 H 3.438578 5.020720 4.194663 2.505259 0.000000 11 H 2.185855 4.312276 4.753379 4.127512 2.496345 12 H 1.100628 2.496343 4.128050 4.752167 4.312275 13 H 3.211469 2.508050 1.801051 2.886834 4.197337 14 H 3.686220 4.198313 2.885877 1.801048 2.507592 15 C 4.205031 5.386372 6.049652 5.610986 4.194817 16 C 4.250199 4.941667 5.284045 4.989240 4.200498 17 C 4.013765 4.200993 4.988038 5.285026 4.941208 18 C 3.793415 4.195503 5.610244 6.050149 5.385809 19 O 3.948577 4.980771 6.220237 6.220627 4.980084 20 H 4.843782 5.513771 5.367493 4.754011 4.066447 21 H 4.411606 4.066811 4.752404 5.368583 5.513415 22 O 4.095402 4.168775 6.025445 6.806858 6.300548 23 O 4.818038 6.301074 6.806597 6.026080 4.168010 11 12 13 14 15 11 H 0.000000 12 H 2.462592 0.000000 13 H 4.758855 4.134213 0.000000 14 H 4.134744 4.760047 2.257162 0.000000 15 C 3.885118 4.549464 4.801039 4.235443 0.000000 16 C 4.479485 4.836643 3.788043 3.364711 1.497280 17 C 4.835940 4.480061 3.362517 3.790395 2.303711 18 C 4.548589 3.885829 4.233536 4.803284 2.272702 19 O 3.977258 3.978165 5.012118 5.014152 1.409209 20 H 4.932076 5.579437 3.905093 3.005409 2.268020 21 H 5.578784 4.932456 3.003459 3.907374 3.379181 22 O 5.123838 3.912901 4.773247 5.730638 3.403848 23 O 3.912285 5.124741 5.728435 4.774754 1.216789 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 C 2.303711 1.497280 0.000000 19 O 2.356170 2.356170 1.409210 0.000000 20 H 1.090226 2.216397 3.379181 3.382746 0.000000 21 H 2.216396 1.090226 2.268022 3.382748 2.761006 22 O 3.504540 2.506929 1.216789 2.241685 4.564772 23 O 2.506928 3.504540 3.403849 2.241685 2.925793 21 22 23 21 H 0.000000 22 O 2.925796 0.000000 23 O 4.564771 4.446519 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124398 0.5796687 0.4977545 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 439.0193845151 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=899243. SCF Done: E(RAM1) = -0.932022439794E-01 A.U. after 11 cycles Convg = 0.4160D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=8.52D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=8.42D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.74 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 -0.000290388 -0.000001239 0.000129410 2 6 -0.000248488 0.000000472 0.000100010 3 6 -0.000251658 -0.000000190 0.000102138 4 6 -0.000289351 0.000001230 0.000128740 5 6 -0.000331108 -0.000000711 0.000155788 6 6 -0.000332429 0.000000675 0.000156741 7 1 -0.000024067 -0.000000055 0.000010604 8 1 -0.000020265 -0.000000065 0.000004976 9 1 -0.000020840 0.000000386 0.000005851 10 1 -0.000023827 0.000000062 0.000010436 11 1 -0.000030627 0.000000155 0.000014355 12 1 -0.000030974 -0.000000201 0.000014509 13 1 -0.000017767 -0.000000213 0.000010156 14 1 -0.000018631 -0.000000192 0.000009986 15 6 0.000226739 0.000001635 -0.000099700 16 6 0.000350497 -0.000001660 -0.000178095 17 6 0.000350319 0.000001552 -0.000178011 18 6 0.000226510 -0.000001651 -0.000099621 19 8 0.000197037 0.000000009 -0.000066075 20 1 0.000037499 0.000001764 -0.000017000 21 1 0.000037458 -0.000001765 -0.000016995 22 8 0.000251949 -0.000001947 -0.000099035 23 8 0.000252413 0.000001949 -0.000099170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350497 RMS 0.000134397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.01163 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039680 1.409148 0.719442 2 6 0 -2.803896 0.760823 -0.372278 3 6 0 -2.804569 -0.760922 -0.371651 4 6 0 -2.039383 -1.409027 0.719519 5 6 0 -1.380777 -0.723992 1.667290 6 6 0 -1.381115 0.724303 1.667378 7 1 0 -2.049372 2.510404 0.710536 8 1 0 -3.866718 1.127303 -0.318199 9 1 0 -3.867627 -1.126455 -0.315628 10 1 0 -2.048603 -2.510286 0.710507 11 1 0 -0.823662 -1.231057 2.469703 12 1 0 -0.824547 1.231529 2.470069 13 1 0 -2.393165 1.127999 -1.353689 14 1 0 -2.395683 -1.129225 -1.353395 15 6 0 1.758690 -1.136394 -0.458592 16 6 0 0.947814 -0.674367 -1.629432 17 6 0 0.947827 0.674347 -1.629401 18 6 0 1.758733 1.136305 -0.458555 19 8 0 2.240543 -0.000066 0.221430 20 1 0 0.469724 -1.380517 -2.308676 21 1 0 0.469737 1.380534 -2.308606 22 8 0 2.065226 2.223205 -0.005489 23 8 0 2.065118 -2.223322 -0.005548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481959 0.000000 3 C 2.546516 1.521745 0.000000 4 C 2.818175 2.546517 1.481958 0.000000 5 C 2.425460 2.896512 2.487132 1.342127 0.000000 6 C 1.342127 2.487134 2.896507 2.425459 1.448295 7 H 1.101334 2.191535 3.527467 3.919454 3.438563 8 H 2.119953 1.125532 2.167120 3.293779 3.680946 9 H 3.292726 2.167153 1.125542 2.119870 3.205989 10 H 3.919455 3.527470 2.191535 1.101334 2.133605 11 H 3.393052 3.995720 3.495471 2.138410 1.100618 12 H 2.138409 3.495472 3.995713 3.393050 2.185843 13 H 2.121760 1.125471 2.168334 3.295429 3.685256 14 H 3.296473 2.168297 1.125459 2.121841 3.212287 15 C 4.721776 4.942072 4.579506 3.985930 3.813882 16 C 4.333978 4.208983 3.958521 3.870483 4.036480 17 C 3.870684 3.957684 4.209799 4.333739 4.271524 18 C 3.986234 4.578866 4.942747 4.721468 4.223321 19 O 4.533675 5.135933 5.136517 4.533325 3.965922 20 H 4.821706 4.364810 3.854473 3.932734 4.434375 21 H 3.932820 3.853580 4.365629 4.821502 4.864276 22 O 4.247172 5.097200 5.723111 5.528704 4.833125 23 O 5.528999 5.722492 5.097696 4.246850 4.113462 6 7 8 9 10 6 C 0.000000 7 H 2.133605 0.000000 8 H 3.206734 2.504797 0.000000 9 H 3.679723 4.193543 2.253760 0.000000 10 H 3.438562 5.020690 4.194739 2.505352 0.000000 11 H 2.185844 4.312257 4.753362 4.127316 2.496333 12 H 1.100618 2.496332 4.127966 4.751898 4.312256 13 H 3.211551 2.508039 1.800999 2.886896 4.197230 14 H 3.686460 4.198410 2.885740 1.800995 2.507486 15 C 4.223780 5.400679 6.065414 5.628142 4.213057 16 C 4.271902 4.959974 5.305192 5.011879 4.221898 17 C 4.036734 4.222513 5.010415 5.306362 4.959400 18 C 3.814182 4.213857 5.627209 6.066006 5.400013 19 O 3.966343 4.994502 6.233843 6.234334 4.993714 20 H 4.864656 5.531795 5.390352 4.780105 4.090699 21 H 4.434495 4.091178 4.778147 5.391631 5.531326 22 O 4.113692 4.186298 6.040426 6.820202 6.312066 23 O 4.833601 6.312683 6.819906 6.041253 4.185425 11 12 13 14 15 11 H 0.000000 12 H 2.462586 0.000000 13 H 4.758867 4.134296 0.000000 14 H 4.134937 4.760306 2.257226 0.000000 15 C 3.905434 4.566971 4.813167 4.249652 0.000000 16 C 4.500104 4.855884 3.806140 3.385568 1.497282 17 C 4.855038 4.500824 3.382905 3.808952 2.303709 18 C 4.565946 3.906308 4.247304 4.815864 2.272699 19 O 3.994925 3.995995 5.022427 5.024905 1.409204 20 H 4.952585 5.597708 3.924384 3.030886 2.268004 21 H 5.596922 4.953091 3.028506 3.927080 3.379184 22 O 5.138500 3.932251 4.784806 5.740676 3.403847 23 O 3.931477 5.139537 5.738042 4.786700 1.216783 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 C 2.303709 1.497283 0.000000 19 O 2.356166 2.356167 1.409205 0.000000 20 H 1.090225 2.216407 3.379184 3.382733 0.000000 21 H 2.216406 1.090225 2.268006 3.382735 2.761051 22 O 3.504530 2.506918 1.216782 2.241687 4.564769 23 O 2.506916 3.504529 3.403848 2.241688 2.925749 21 22 23 21 H 0.000000 22 O 2.925753 0.000000 23 O 4.564768 4.446528 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114424 0.5750792 0.4945644 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 438.5230623786 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=899243. SCF Done: E(RAM1) = -0.932846433930E-01 A.U. after 11 cycles Convg = 0.3810D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.23D-04 Max=8.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.84D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 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 -0.000274452 -0.000000808 0.000118326 2 6 -0.000244361 0.000000307 0.000097247 3 6 -0.000248144 -0.000000016 0.000099789 4 6 -0.000273209 0.000000798 0.000117496 5 6 -0.000303519 -0.000000441 0.000137260 6 6 -0.000305109 0.000000395 0.000138406 7 1 -0.000022777 -0.000000024 0.000009725 8 1 -0.000020109 0.000000032 0.000005676 9 1 -0.000020747 0.000000364 0.000006722 10 1 -0.000022489 0.000000033 0.000009523 11 1 -0.000027401 0.000000077 0.000012454 12 1 -0.000027808 -0.000000126 0.000012651 13 1 -0.000018096 -0.000000204 0.000009313 14 1 -0.000019146 -0.000000267 0.000009156 15 6 0.000214874 0.000001525 -0.000091661 16 6 0.000329710 -0.000001616 -0.000163493 17 6 0.000329503 0.000001498 -0.000163392 18 6 0.000214605 -0.000001542 -0.000091567 19 8 0.000189053 0.000000011 -0.000061239 20 1 0.000035186 0.000001712 -0.000015474 21 1 0.000035139 -0.000001713 -0.000015468 22 8 0.000239380 -0.000001958 -0.000090646 23 8 0.000239916 0.000001962 -0.000090804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329710 RMS 0.000126263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.27046 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049872 1.409139 0.723755 2 6 0 -2.813132 0.760823 -0.368630 3 6 0 -2.813963 -0.760916 -0.367896 4 6 0 -2.049526 -1.409017 0.723792 5 6 0 -1.391847 -0.723990 1.672205 6 6 0 -1.392252 0.724298 1.672342 7 1 0 -2.059457 2.510390 0.714763 8 1 0 -3.875983 1.127378 -0.315494 9 1 0 -3.877108 -1.126306 -0.312404 10 1 0 -2.058547 -2.510271 0.714626 11 1 0 -0.835369 -1.231057 2.475046 12 1 0 -0.836436 1.231523 2.475541 13 1 0 -2.401591 1.127924 -1.349703 14 1 0 -2.404677 -1.129359 -1.349393 15 6 0 1.766716 -1.136393 -0.461890 16 6 0 0.959920 -0.674367 -1.635548 17 6 0 0.959924 0.674342 -1.635514 18 6 0 1.766748 1.136303 -0.461849 19 8 0 2.245984 -0.000065 0.219947 20 1 0 0.484453 -1.380543 -2.316604 21 1 0 0.484445 1.380553 -2.316525 22 8 0 2.071934 2.223209 -0.007931 23 8 0 2.071843 -2.223326 -0.007995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481953 0.000000 3 C 2.546503 1.521740 0.000000 4 C 2.818156 2.546505 1.481952 0.000000 5 C 2.425447 2.896503 2.487124 1.342122 0.000000 6 C 1.342121 2.487127 2.896496 2.425446 1.448288 7 H 1.101329 2.191517 3.527445 3.919430 3.438548 8 H 2.119931 1.125540 2.167092 3.293837 3.680957 9 H 3.292552 2.167133 1.125551 2.119831 3.205784 10 H 3.919431 3.527450 2.191517 1.101329 2.133599 11 H 3.393033 3.995701 3.495452 2.138396 1.100608 12 H 2.138394 3.495453 3.995692 3.393032 2.185832 13 H 2.121796 1.125448 2.168344 3.295361 3.685254 14 H 3.296635 2.168299 1.125434 2.121895 3.212507 15 C 4.738337 4.958138 4.597003 4.005480 3.834183 16 C 4.355015 4.230930 3.982038 3.893965 4.058879 17 C 3.894220 3.981008 4.231908 4.354710 4.292687 18 C 4.005832 4.596192 4.958950 4.737969 4.241651 19 O 4.549073 5.149760 5.150487 4.548672 3.983333 20 H 4.842408 4.387951 3.880843 3.958013 4.456698 21 H 3.958141 3.879739 4.388911 4.842131 4.884623 22 O 4.264665 5.112000 5.736425 5.542104 4.848363 23 O 5.542454 5.735694 5.112658 4.264305 4.131372 6 7 8 9 10 6 C 0.000000 7 H 2.133599 0.000000 8 H 3.206694 2.504779 0.000000 9 H 3.679464 4.193385 2.253687 0.000000 10 H 3.438547 5.020661 4.194844 2.505457 0.000000 11 H 2.185833 4.312240 4.753385 4.127109 2.496323 12 H 1.100608 2.496322 4.127902 4.751598 4.312238 13 H 3.211610 2.508044 1.800950 2.886987 4.197094 14 H 3.686723 4.198534 2.885577 1.800946 2.507369 15 C 4.242193 5.415084 6.081624 5.645812 4.231355 16 C 4.293147 4.978280 5.326799 5.035057 4.243230 17 C 4.059204 4.244000 5.033259 5.328210 4.977558 18 C 3.834554 4.232302 5.644636 6.082339 5.414285 19 O 3.983832 5.008398 6.247905 6.248526 5.007477 20 H 4.885086 5.549776 5.413641 4.806731 4.114789 21 H 4.456873 4.115419 4.804327 5.415162 5.549161 22 O 4.131663 4.203945 6.055837 6.833963 6.323670 23 O 4.848915 6.324404 6.833624 6.056908 4.202932 11 12 13 14 15 11 H 0.000000 12 H 2.462580 0.000000 13 H 4.758839 4.134361 0.000000 14 H 4.135142 4.760595 2.257286 0.000000 15 C 3.924971 4.583877 4.825985 4.264766 0.000000 16 C 4.519950 4.874460 3.824881 3.407259 1.497285 17 C 4.873430 4.520855 3.403999 3.828282 2.303707 18 C 4.582658 3.926053 4.261855 4.829260 2.272697 19 O 4.011926 4.013206 5.033500 5.036545 1.409199 20 H 4.972341 5.615361 3.944179 3.057067 2.267988 21 H 5.614406 4.973010 3.054140 3.947408 3.379187 22 O 5.152624 3.950910 4.797127 5.751459 3.403846 23 O 3.949933 5.153835 5.748276 4.799515 1.216777 16 17 18 19 20 16 C 0.000000 17 C 1.348709 0.000000 18 C 2.303707 1.497285 0.000000 19 O 2.356164 2.356164 1.409200 0.000000 20 H 1.090225 2.216417 3.379188 3.382721 0.000000 21 H 2.216416 1.090225 2.267990 3.382723 2.761095 22 O 3.504520 2.506907 1.216776 2.241689 4.564767 23 O 2.506906 3.504520 3.403847 2.241689 2.925708 21 22 23 21 H 0.000000 22 O 2.925713 0.000000 23 O 4.564765 4.446535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1105407 0.5705207 0.4913661 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 438.0296544187 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=899243. SCF Done: E(RAM1) = -0.933620576791E-01 A.U. after 11 cycles Convg = 0.3620D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-06 Max=4.88D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 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 -0.000259505 -0.000000452 0.000108077 2 6 -0.000240287 0.000000176 0.000094623 3 6 -0.000244837 0.000000111 0.000097693 4 6 -0.000258006 0.000000445 0.000107029 5 6 -0.000277582 -0.000000216 0.000119964 6 6 -0.000279510 0.000000155 0.000121356 7 1 -0.000021578 0.000000002 0.000008919 8 1 -0.000019911 0.000000128 0.000006296 9 1 -0.000020606 0.000000367 0.000007556 10 1 -0.000021227 0.000000010 0.000008669 11 1 -0.000024385 0.000000017 0.000010648 12 1 -0.000024865 -0.000000065 0.000010906 13 1 -0.000018371 -0.000000217 0.000008559 14 1 -0.000019661 -0.000000333 0.000008437 15 6 0.000203674 0.000001418 -0.000084183 16 6 0.000310461 -0.000001577 -0.000150114 17 6 0.000310226 0.000001447 -0.000150002 18 6 0.000203368 -0.000001437 -0.000084073 19 8 0.000181189 0.000000010 -0.000056515 20 1 0.000033049 0.000001666 -0.000014080 21 1 0.000032998 -0.000001664 -0.000014076 22 8 0.000227370 -0.000001976 -0.000082752 23 8 0.000227998 0.000001984 -0.000082937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310461 RMS 0.000118720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.52929 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060118 1.409131 0.727946 2 6 0 -2.822781 0.760824 -0.364852 3 6 0 -2.823815 -0.760910 -0.363979 4 6 0 -2.059707 -1.409007 0.727932 5 6 0 -1.402606 -0.723988 1.676744 6 6 0 -1.403098 0.724293 1.676944 7 1 0 -2.069619 2.510376 0.718886 8 1 0 -3.885634 1.127487 -0.312342 9 1 0 -3.887034 -1.126127 -0.308583 10 1 0 -2.068525 -2.510256 0.718610 11 1 0 -0.846460 -1.231058 2.479801 12 1 0 -0.847763 1.231516 2.480464 13 1 0 -2.410714 1.127817 -1.345720 14 1 0 -2.414530 -1.129520 -1.345387 15 6 0 1.774806 -1.136393 -0.465106 16 6 0 0.972041 -0.674367 -1.641528 17 6 0 0.972034 0.674336 -1.641489 18 6 0 1.774825 1.136302 -0.465060 19 8 0 2.251528 -0.000064 0.218505 20 1 0 0.499163 -1.380568 -2.324358 21 1 0 0.499130 1.380570 -2.324268 22 8 0 2.078709 2.223212 -0.010295 23 8 0 2.078639 -2.223328 -0.010366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481946 0.000000 3 C 2.546490 1.521735 0.000000 4 C 2.818138 2.546493 1.481945 0.000000 5 C 2.425435 2.896494 2.487117 1.342116 0.000000 6 C 1.342116 2.487120 2.896486 2.425434 1.448282 7 H 1.101324 2.191500 3.527424 3.919406 3.438534 8 H 2.119913 1.125546 2.167065 3.293931 3.681013 9 H 3.292347 2.167115 1.125561 2.119790 3.205561 10 H 3.919408 3.527430 2.191501 1.101324 2.133594 11 H 3.393016 3.995684 3.495434 2.138382 1.100599 12 H 2.138380 3.495436 3.995673 3.393014 2.185822 13 H 2.121827 1.125427 2.168354 3.295257 3.685208 14 H 3.296827 2.168299 1.125410 2.121948 3.212744 15 C 4.754967 4.974665 4.615033 4.025065 3.854031 16 C 4.375998 4.253275 4.006013 3.917337 4.080728 17 C 3.917665 4.004736 4.254461 4.375606 4.313340 18 C 4.025480 4.614002 4.975653 4.754521 4.259587 19 O 4.564609 5.164094 5.165005 4.564141 4.000403 20 H 4.863013 4.411410 3.907587 3.983101 4.478464 21 H 3.983288 3.906212 4.412554 4.862644 4.904474 22 O 4.282245 5.127270 5.750202 5.555581 4.863296 23 O 5.556003 5.749325 5.128134 4.281834 4.148907 6 7 8 9 10 6 C 0.000000 7 H 2.133593 0.000000 8 H 3.206682 2.504741 0.000000 9 H 3.679173 4.193191 2.253617 0.000000 10 H 3.438533 5.020633 4.194988 2.505577 0.000000 11 H 2.185823 4.312223 4.753460 4.126886 2.496315 12 H 1.100599 2.496312 4.127863 4.751257 4.312221 13 H 3.211639 2.508069 1.800905 2.887116 4.196920 14 H 3.687018 4.198694 2.885378 1.800901 2.507236 15 C 4.260236 5.429583 6.098284 5.664013 4.249692 16 C 4.313907 4.996583 5.348871 5.058798 4.264479 17 C 4.081145 4.265450 5.056572 5.350594 4.995668 18 C 3.854495 4.250831 5.662526 6.099158 5.428610 19 O 4.001003 5.022450 6.262422 6.263209 5.021357 20 H 4.905044 5.567712 5.437369 4.833923 4.138704 21 H 4.478713 4.139531 4.830947 5.439206 5.566910 22 O 4.149279 4.221705 6.071675 6.848149 6.335343 23 O 4.863947 6.336230 6.847751 6.073058 4.220509 11 12 13 14 15 11 H 0.000000 12 H 2.462574 0.000000 13 H 4.758760 4.134400 0.000000 14 H 4.135362 4.760923 2.257341 0.000000 15 C 3.943663 4.600136 4.839495 4.280827 0.000000 16 C 4.538965 4.892331 3.844269 3.429829 1.497287 17 C 4.891061 4.540111 3.425801 3.848428 2.303706 18 C 4.598667 3.945016 4.277193 4.843514 2.272695 19 O 4.028192 4.029746 5.045337 5.049111 1.409195 20 H 4.991292 5.632363 3.964481 3.083993 2.267974 21 H 5.631189 4.992173 3.080363 3.968397 3.379191 22 O 5.166157 3.968826 4.810216 5.763027 3.403844 23 O 3.967585 5.167592 5.759135 4.813238 1.216771 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 C 2.303706 1.497287 0.000000 19 O 2.356161 2.356162 1.409197 0.000000 20 H 1.090225 2.216427 3.379192 3.382710 0.000000 21 H 2.216426 1.090225 2.267976 3.382712 2.761137 22 O 3.504511 2.506898 1.216770 2.241690 4.564765 23 O 2.506896 3.504511 3.403845 2.241690 2.925671 21 22 23 21 H 0.000000 22 O 2.925677 0.000000 23 O 4.564764 4.446540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1097352 0.5659969 0.4881631 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 437.5395366542 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=899243. SCF Done: E(RAM1) = -0.934348656203E-01 A.U. after 11 cycles Convg = 0.3405D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.93D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.20D-04 Max=8.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.64D-07 Max=8.75D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 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 -0.000245490 -0.000000194 0.000098645 2 6 -0.000236151 0.000000082 0.000092094 3 6 -0.000241663 0.000000175 0.000095828 4 6 -0.000243670 0.000000195 0.000097303 5 6 -0.000253285 -0.000000058 0.000103848 6 6 -0.000255645 -0.000000023 0.000105552 7 1 -0.000020458 0.000000022 0.000008178 8 1 -0.000019650 0.000000222 0.000006826 9 1 -0.000020386 0.000000405 0.000008355 10 1 -0.000020034 -0.000000004 0.000007869 11 1 -0.000021587 -0.000000020 0.000008920 12 1 -0.000022154 -0.000000021 0.000009260 13 1 -0.000018583 -0.000000250 0.000007900 14 1 -0.000020183 -0.000000390 0.000007850 15 6 0.000193113 0.000001323 -0.000077228 16 6 0.000292598 -0.000001542 -0.000137853 17 6 0.000292335 0.000001398 -0.000137726 18 6 0.000192764 -0.000001342 -0.000077105 19 8 0.000173484 0.000000012 -0.000051953 20 1 0.000031071 0.000001621 -0.000012808 21 1 0.000031015 -0.000001618 -0.000012805 22 8 0.000215912 -0.000001995 -0.000075362 23 8 0.000216645 0.000002002 -0.000075585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292598 RMS 0.000111732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.78812 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070411 1.409123 0.732012 2 6 0 -2.832844 0.760825 -0.360944 3 6 0 -2.834139 -0.760904 -0.359893 4 6 0 -2.069914 -1.408998 0.731930 5 6 0 -1.413025 -0.723987 1.680889 6 6 0 -1.413630 0.724288 1.681170 7 1 0 -2.079857 2.510363 0.722905 8 1 0 -3.895667 1.127639 -0.308750 9 1 0 -3.897422 -1.125909 -0.304123 10 1 0 -2.078523 -2.510242 0.722449 11 1 0 -0.856889 -1.231059 2.483940 12 1 0 -0.858499 1.231509 2.484821 13 1 0 -2.420528 1.127668 -1.341742 14 1 0 -2.425287 -1.129718 -1.341378 15 6 0 1.782954 -1.136393 -0.468235 16 6 0 0.984173 -0.674368 -1.647369 17 6 0 0.984154 0.674331 -1.647324 18 6 0 1.782957 1.136301 -0.468183 19 8 0 2.257164 -0.000063 0.217112 20 1 0 0.513851 -1.380592 -2.331938 21 1 0 0.513789 1.380584 -2.331834 22 8 0 2.085543 2.223214 -0.012576 23 8 0 2.085497 -2.223330 -0.012655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481940 0.000000 3 C 2.546478 1.521730 0.000000 4 C 2.818121 2.546482 1.481939 0.000000 5 C 2.425424 2.896487 2.487110 1.342112 0.000000 6 C 1.342111 2.487114 2.896477 2.425422 1.448275 7 H 1.101319 2.191484 3.527404 3.919384 3.438520 8 H 2.119900 1.125552 2.167037 3.294072 3.681126 9 H 3.292101 2.167099 1.125571 2.119748 3.205314 10 H 3.919385 3.527411 2.191485 1.101319 2.133588 11 H 3.392999 3.995668 3.495418 2.138371 1.100591 12 H 2.138368 3.495420 3.995655 3.392997 2.185812 13 H 2.121851 1.125408 2.168364 3.295105 3.685103 14 H 3.297058 2.168296 1.125387 2.122002 3.213002 15 C 4.771652 4.991647 4.633603 4.044663 3.873383 16 C 4.396916 4.276013 4.030458 3.940583 4.101990 17 C 3.941006 4.028862 4.277469 4.396413 4.333447 18 C 4.045163 4.632289 4.992863 4.771104 4.277088 19 O 4.580266 5.178927 5.180075 4.579710 4.017088 20 H 4.883514 4.435183 3.934718 4.007984 4.499640 21 H 4.008249 3.932997 4.436569 4.883026 4.923797 22 O 4.299896 5.143002 5.764447 5.569118 4.877889 23 O 5.569633 5.763382 5.144131 4.299417 4.166026 6 7 8 9 10 6 C 0.000000 7 H 2.133588 0.000000 8 H 3.206709 2.504676 0.000000 9 H 3.678837 4.192947 2.253553 0.000000 10 H 3.438519 5.020606 4.195183 2.505718 0.000000 11 H 2.185813 4.312207 4.753603 4.126644 2.496307 12 H 1.100590 2.496304 4.127859 4.750861 4.312205 13 H 3.211628 2.508121 1.800863 2.887296 4.196694 14 H 3.687354 4.198902 2.885134 1.800859 2.507085 15 C 4.277876 5.444167 6.115391 5.682756 4.268043 16 C 4.334152 5.014877 5.371402 5.083126 4.285624 17 C 4.102528 4.286860 5.080346 5.373531 5.013713 18 C 3.873970 4.269435 5.680868 6.116470 5.442968 19 O 4.017820 5.036648 6.277386 6.278387 5.035330 20 H 4.924504 5.585600 5.461534 4.861710 4.162426 21 H 4.499986 4.163512 4.857999 5.463781 5.584555 22 O 4.166505 4.239569 6.087928 6.862761 6.347071 23 O 4.878666 6.348156 6.862287 6.089713 4.238131 11 12 13 14 15 11 H 0.000000 12 H 2.462568 0.000000 13 H 4.758613 4.134405 0.000000 14 H 4.135601 4.761304 2.257391 0.000000 15 C 3.961448 4.615709 4.853683 4.297873 0.000000 16 C 4.557097 4.909461 3.864289 3.453316 1.497289 17 C 4.907881 4.558557 3.448297 3.869429 2.303704 18 C 4.613915 3.963154 4.293304 4.858665 2.272694 19 O 4.043660 4.045569 5.057925 5.062643 1.409192 20 H 5.009388 5.648680 3.985277 3.111700 2.267960 21 H 5.647222 5.010546 3.107163 3.990086 3.379194 22 O 5.179044 3.985957 4.824062 5.775418 3.403843 23 O 3.984373 5.180773 5.770608 4.827905 1.216765 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303705 1.497290 0.000000 19 O 2.356159 2.356160 1.409194 0.000000 20 H 1.090225 2.216436 3.379196 3.382700 0.000000 21 H 2.216435 1.090225 2.267963 3.382702 2.761177 22 O 3.504504 2.506890 1.216765 2.241690 4.564764 23 O 2.506888 3.504503 3.403844 2.241690 2.925637 21 22 23 21 H 0.000000 22 O 2.925644 0.000000 23 O 4.564763 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090263 0.5615117 0.4849591 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 437.0531256482 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=899243. SCF Done: E(RAM1) = -0.935034210506E-01 A.U. after 11 cycles Convg = 0.3211D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=8.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.65D-07 Max=8.82D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 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 -0.000232341 -0.000000053 0.000090005 2 6 -0.000231829 0.000000024 0.000089601 3 6 -0.000238558 0.000000162 0.000094181 4 6 -0.000230128 0.000000071 0.000088270 5 6 -0.000230597 0.000000019 0.000088846 6 6 -0.000233509 -0.000000127 0.000090952 7 1 -0.000019427 0.000000033 0.000007509 8 1 -0.000019309 0.000000320 0.000007252 9 1 -0.000020056 0.000000485 0.000009123 10 1 -0.000018904 -0.000000008 0.000007117 11 1 -0.000019014 -0.000000029 0.000007250 12 1 -0.000019687 0.000000004 0.000007709 13 1 -0.000018715 -0.000000310 0.000007337 14 1 -0.000020725 -0.000000433 0.000007416 15 6 0.000183156 0.000001234 -0.000070779 16 6 0.000275981 -0.000001510 -0.000126601 17 6 0.000275675 0.000001347 -0.000126453 18 6 0.000182744 -0.000001250 -0.000070631 19 8 0.000165975 0.000000013 -0.000047596 20 1 0.000029234 0.000001578 -0.000011645 21 1 0.000029172 -0.000001573 -0.000011643 22 8 0.000205008 -0.000002016 -0.000068479 23 8 0.000205856 0.000002019 -0.000068741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275981 RMS 0.000105261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 16.04694 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080746 1.409115 0.735948 2 6 0 -2.843312 0.760828 -0.356913 3 6 0 -2.844946 -0.760896 -0.355628 4 6 0 -2.080135 -1.408988 0.735778 5 6 0 -1.423078 -0.723987 1.684621 6 6 0 -1.423832 0.724282 1.685010 7 1 0 -2.090175 2.510351 0.726824 8 1 0 -3.906069 1.127849 -0.304740 9 1 0 -3.908284 -1.125637 -0.298980 10 1 0 -2.088522 -2.510228 0.726130 11 1 0 -0.866614 -1.231060 2.487433 12 1 0 -0.868627 1.231500 2.488601 13 1 0 -2.431004 1.127462 -1.337772 14 1 0 -2.436994 -1.129965 -1.337366 15 6 0 1.791151 -1.136393 -0.471272 16 6 0 0.996310 -0.674370 -1.653068 17 6 0 0.996275 0.674325 -1.653016 18 6 0 1.791135 1.136300 -0.471213 19 8 0 2.262885 -0.000063 0.215775 20 1 0 0.528510 -1.380616 -2.339340 21 1 0 0.528412 1.380597 -2.339220 22 8 0 2.092426 2.223216 -0.014768 23 8 0 2.092411 -2.223331 -0.014857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481935 0.000000 3 C 2.546466 1.521725 0.000000 4 C 2.818103 2.546471 1.481933 0.000000 5 C 2.425414 2.896481 2.487104 1.342108 0.000000 6 C 1.342107 2.487109 2.896467 2.425411 1.448270 7 H 1.101314 2.191469 3.527384 3.919362 3.438508 8 H 2.119893 1.125557 2.167009 3.294276 3.681317 9 H 3.291799 2.167088 1.125581 2.119703 3.205034 10 H 3.919364 3.527392 2.191470 1.101314 2.133584 11 H 3.392984 3.995655 3.495404 2.138361 1.100583 12 H 2.138357 3.495406 3.995637 3.392980 2.185802 13 H 2.121868 1.125390 2.168375 3.294890 3.684920 14 H 3.297343 2.168289 1.125365 2.122057 3.213292 15 C 4.788380 5.009069 4.652717 4.064251 3.892201 16 C 4.417757 4.299128 4.055377 3.963680 4.122629 17 C 3.964231 4.053368 4.300937 4.417107 4.352973 18 C 4.064865 4.651037 5.010585 4.787698 4.294118 19 O 4.596030 5.194244 5.195701 4.595356 4.033349 20 H 4.903898 4.459258 3.962243 4.032640 4.520190 21 H 4.033011 3.960073 4.460961 4.903256 4.942559 22 O 4.317603 5.159181 5.779165 5.582695 4.892105 23 O 5.583334 5.777852 5.160653 4.317030 4.182693 6 7 8 9 10 6 C 0.000000 7 H 2.133583 0.000000 8 H 3.206785 2.504577 0.000000 9 H 3.678440 4.192637 2.253495 0.000000 10 H 3.438506 5.020580 4.195447 2.505888 0.000000 11 H 2.185804 4.312192 4.753837 4.126374 2.496301 12 H 1.100582 2.496297 4.127900 4.750391 4.312189 13 H 3.211567 2.508208 1.800825 2.887542 4.196400 14 H 3.687748 4.199174 2.884826 1.800822 2.506905 15 C 4.295088 5.458835 6.132931 5.702049 4.286381 16 C 4.353857 5.033162 5.394376 5.108056 4.306640 17 C 4.123328 4.308226 5.104558 5.397034 5.031669 18 C 3.892951 4.288109 5.699642 6.134281 5.457338 19 O 4.034254 5.050988 6.292782 6.294062 5.049370 20 H 4.943443 5.603437 5.486117 4.890115 4.185927 21 H 4.520667 4.187359 4.885449 5.488904 5.602074 22 O 4.183314 4.257530 6.104576 6.877798 6.358832 23 O 4.893050 6.360178 6.877224 6.106881 4.255770 11 12 13 14 15 11 H 0.000000 12 H 2.462561 0.000000 13 H 4.758375 4.134366 0.000000 14 H 4.135867 4.761755 2.257435 0.000000 15 C 3.978268 4.630571 4.868517 4.315944 0.000000 16 C 4.574291 4.925824 3.884905 3.477759 1.497291 17 C 4.923837 4.576166 3.471448 3.891328 2.303703 18 C 4.628348 3.980439 4.310158 4.874756 2.272693 19 O 4.058270 4.060646 5.071234 5.077182 1.409189 20 H 5.026577 5.664288 4.006534 3.140221 2.267948 21 H 5.662458 5.028102 3.134505 4.012513 3.379198 22 O 5.191238 4.002273 4.838640 5.788672 3.403841 23 O 4.000236 5.193351 5.782664 4.843551 1.216760 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 C 2.303704 1.497292 0.000000 19 O 2.356157 2.356158 1.409191 0.000000 20 H 1.090225 2.216445 3.379200 3.382691 0.000000 21 H 2.216443 1.090225 2.267951 3.382693 2.761213 22 O 3.504497 2.506884 1.216760 2.241690 4.564764 23 O 2.506882 3.504496 3.403843 2.241690 2.925608 21 22 23 21 H 0.000000 22 O 2.925615 0.000000 23 O 4.564762 4.446546 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084144 0.5570693 0.4817581 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 436.5708654795 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=899243. SCF Done: E(RAM1) = -0.935680511619E-01 A.U. after 11 cycles Convg = 0.3024D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 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 -0.000220018 -0.000000043 0.000082155 2 6 -0.000227198 -0.000000003 0.000087080 3 6 -0.000235479 0.000000054 0.000092754 4 6 -0.000217305 0.000000087 0.000079874 5 6 -0.000209479 0.000000000 0.000074886 6 6 -0.000213104 -0.000000141 0.000077514 7 1 -0.000018472 0.000000034 0.000006906 8 1 -0.000018880 0.000000424 0.000007559 9 1 -0.000019583 0.000000623 0.000009868 10 1 -0.000017825 0.000000001 0.000006406 11 1 -0.000016669 -0.000000004 0.000005618 12 1 -0.000017466 0.000000008 0.000006245 13 1 -0.000018751 -0.000000401 0.000006867 14 1 -0.000021306 -0.000000458 0.000007165 15 6 0.000173752 0.000001148 -0.000064808 16 6 0.000260453 -0.000001477 -0.000116252 17 6 0.000260105 0.000001296 -0.000116081 18 6 0.000173274 -0.000001167 -0.000064635 19 8 0.000158706 0.000000010 -0.000043468 20 1 0.000027519 0.000001535 -0.000010580 21 1 0.000027451 -0.000001527 -0.000010580 22 8 0.000194640 -0.000002031 -0.000062092 23 8 0.000195633 0.000002035 -0.000062402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260453 RMS 0.000099268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.30577 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091118 1.409108 0.739755 2 6 0 -2.854167 0.760831 -0.352768 3 6 0 -2.856246 -0.760888 -0.351175 4 6 0 -2.090354 -1.408979 0.739466 5 6 0 -1.432741 -0.723988 1.687926 6 6 0 -1.433692 0.724276 1.688457 7 1 0 -2.100578 2.510339 0.730649 8 1 0 -3.916818 1.128136 -0.300353 9 1 0 -3.919633 -1.125294 -0.293101 10 1 0 -2.098501 -2.510215 0.729638 11 1 0 -0.875595 -1.231063 2.490253 12 1 0 -0.878139 1.231489 2.491801 13 1 0 -2.442095 1.127180 -1.333815 14 1 0 -2.449700 -1.130279 -1.333351 15 6 0 1.799391 -1.136394 -0.474213 16 6 0 1.008441 -0.674372 -1.658621 17 6 0 1.008388 0.674319 -1.658561 18 6 0 1.799350 1.136299 -0.474145 19 8 0 2.268681 -0.000061 0.214496 20 1 0 0.543128 -1.380640 -2.346561 21 1 0 0.542987 1.380607 -2.346421 22 8 0 2.099350 2.223216 -0.016867 23 8 0 2.099375 -2.223331 -0.016969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481929 0.000000 3 C 2.546454 1.521721 0.000000 4 C 2.818087 2.546460 1.481928 0.000000 5 C 2.425404 2.896475 2.487099 1.342104 0.000000 6 C 1.342103 2.487104 2.896458 2.425400 1.448264 7 H 1.101309 2.191454 3.527365 3.919341 3.438496 8 H 2.119895 1.125561 2.166981 3.294563 3.681610 9 H 3.291421 2.167081 1.125591 2.119654 3.204706 10 H 3.919343 3.527375 2.191456 1.101310 2.133579 11 H 3.392970 3.995643 3.495391 2.138352 1.100576 12 H 2.138348 3.495394 3.995620 3.392965 2.185792 13 H 2.121876 1.125374 2.168387 3.294589 3.684635 14 H 3.297701 2.168278 1.125344 2.122115 3.213625 15 C 4.805139 5.026909 4.672376 4.083802 3.910448 16 C 4.438509 4.322592 4.080772 3.986602 4.142608 17 C 3.987326 4.078224 4.324866 4.437664 4.371881 18 C 4.084571 4.670218 5.028819 4.804279 4.310642 19 O 4.611887 5.210021 5.211882 4.611055 4.049147 20 H 4.924154 4.483606 3.990163 4.057042 4.540081 21 H 4.057561 3.987409 4.485732 4.923309 4.960723 22 O 4.335351 5.175784 5.794357 5.596294 4.905915 23 O 5.597095 5.792716 5.177703 4.334650 4.198874 6 7 8 9 10 6 C 0.000000 7 H 2.133578 0.000000 8 H 3.206928 2.504432 0.000000 9 H 3.677959 4.192237 2.253443 0.000000 10 H 3.438493 5.020555 4.195802 2.506097 0.000000 11 H 2.185795 4.312178 4.754192 4.126065 2.496296 12 H 1.100575 2.496291 4.127999 4.749820 4.312175 13 H 3.211438 2.508341 1.800792 2.887878 4.196014 14 H 3.688220 4.199534 2.884433 1.800790 2.506688 15 C 4.311851 5.473584 6.150884 5.721902 4.304673 16 C 4.373004 5.051435 5.417758 5.133603 4.327492 17 C 4.143522 4.329545 5.129165 5.421113 5.049505 18 C 3.911416 4.306850 5.718816 6.152589 5.471691 19 O 4.050283 5.065467 6.308590 6.310232 5.063450 20 H 4.961840 5.621221 5.511084 4.919159 4.209173 21 H 4.540735 4.211068 4.913247 5.514584 5.619439 22 O 4.199683 4.275584 6.121589 6.893256 6.370604 23 O 4.907079 6.372297 6.892548 6.124572 4.273393 11 12 13 14 15 11 H 0.000000 12 H 2.462554 0.000000 13 H 4.758017 4.134268 0.000000 14 H 4.136171 4.762303 2.257472 0.000000 15 C 3.994067 4.644704 4.883942 4.335082 0.000000 16 C 4.590495 4.941405 3.906058 3.503197 1.497293 17 C 4.938879 4.592921 3.495193 3.914168 2.303703 18 C 4.641916 3.996854 4.327699 4.891834 2.272693 19 O 4.071965 4.074961 5.085209 5.092774 1.409186 20 H 5.042808 5.679169 4.028198 3.169589 2.267937 21 H 5.676848 5.044822 3.162327 4.035720 3.379202 22 O 5.202691 4.017758 4.853903 5.802837 3.403839 23 O 4.015121 5.205314 5.795253 4.860217 1.216756 16 17 18 19 20 16 C 0.000000 17 C 1.348691 0.000000 18 C 2.303704 1.497294 0.000000 19 O 2.356155 2.356156 1.409189 0.000000 20 H 1.090226 2.216454 3.379204 3.382683 0.000000 21 H 2.216452 1.090226 2.267941 3.382686 2.761247 22 O 3.504491 2.506878 1.216755 2.241688 4.564765 23 O 2.506876 3.504490 3.403842 2.241689 2.925582 21 22 23 21 H 0.000000 22 O 2.925590 0.000000 23 O 4.564763 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1078991 0.5526736 0.4785639 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 436.0932136172 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=899243. SCF Done: E(RAM1) = -0.936290555198E-01 A.U. after 11 cycles Convg = 0.3217D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.17D-04 Max=8.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 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 -0.000208463 -0.000000168 0.000075074 2 6 -0.000222136 -0.000000014 0.000084459 3 6 -0.000232415 -0.000000171 0.000091549 4 6 -0.000205120 0.000000260 0.000072039 5 6 -0.000189867 -0.000000120 0.000061899 6 6 -0.000194423 -0.000000071 0.000065213 7 1 -0.000017596 0.000000024 0.000006372 8 1 -0.000018356 0.000000543 0.000007729 9 1 -0.000018925 0.000000836 0.000010601 10 1 -0.000016789 0.000000024 0.000005728 11 1 -0.000014553 0.000000062 0.000004005 12 1 -0.000015496 -0.000000007 0.000004869 13 1 -0.000018666 -0.000000528 0.000006480 14 1 -0.000021952 -0.000000463 0.000007131 15 6 0.000164870 0.000001067 -0.000059283 16 6 0.000245878 -0.000001446 -0.000106707 17 6 0.000245478 0.000001241 -0.000106510 18 6 0.000164313 -0.000001088 -0.000059080 19 8 0.000151715 0.000000008 -0.000039598 20 1 0.000025909 0.000001490 -0.000009604 21 1 0.000025834 -0.000001479 -0.000009607 22 8 0.000184801 -0.000002041 -0.000056195 23 8 0.000185960 0.000002042 -0.000056563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245878 RMS 0.000093713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.56459 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101524 1.409101 0.743433 2 6 0 -2.865383 0.760835 -0.348524 3 6 0 -2.868047 -0.760878 -0.346522 4 6 0 -2.100554 -1.408969 0.742986 5 6 0 -1.441992 -0.723989 1.690790 6 6 0 -1.443206 0.724269 1.691512 7 1 0 -2.111077 2.510328 0.734391 8 1 0 -3.927880 1.128525 -0.295655 9 1 0 -3.931481 -1.124852 -0.286424 10 1 0 -2.108430 -2.510201 0.732955 11 1 0 -0.883792 -1.231066 2.492374 12 1 0 -0.887045 1.231477 2.494429 13 1 0 -2.453724 1.126798 -1.329873 14 1 0 -2.463468 -1.130685 -1.329329 15 6 0 1.807665 -1.136395 -0.477056 16 6 0 1.020555 -0.674376 -1.664022 17 6 0 1.020479 0.674312 -1.663952 18 6 0 1.807595 1.136298 -0.476976 19 8 0 2.274546 -0.000060 0.213280 20 1 0 0.557690 -1.380664 -2.353592 21 1 0 0.557497 1.380614 -2.353429 22 8 0 2.106309 2.223216 -0.018872 23 8 0 2.106381 -2.223330 -0.018990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481924 0.000000 3 C 2.546442 1.521716 0.000000 4 C 2.818071 2.546450 1.481923 0.000000 5 C 2.425395 2.896471 2.487094 1.342101 0.000000 6 C 1.342100 2.487101 2.896449 2.425390 1.448259 7 H 1.101305 2.191440 3.527345 3.919321 3.438485 8 H 2.119906 1.125563 2.166951 3.294962 3.682039 9 H 3.290937 2.167080 1.125602 2.119599 3.204313 10 H 3.919323 3.527358 2.191443 1.101306 2.133575 11 H 3.392956 3.995632 3.495380 2.138345 1.100569 12 H 2.138339 3.495383 3.995603 3.392950 2.185783 13 H 2.121872 1.125361 2.168401 3.294175 3.684212 14 H 3.298160 2.168262 1.125323 2.122177 3.214021 15 C 4.821919 5.045134 4.692584 4.103288 3.928092 16 C 4.459158 4.346363 4.106643 4.009318 4.161894 17 C 4.010276 4.103383 4.349256 4.458055 4.390137 18 C 4.104270 4.689796 5.047566 4.820822 4.326626 19 O 4.627828 5.226228 5.228622 4.626782 4.064451 20 H 4.944267 4.508186 4.018476 4.081159 4.559274 21 H 4.081882 4.014956 4.510878 4.943156 4.978255 22 O 4.353131 5.192779 5.810026 5.609893 4.919289 23 O 5.610910 5.807949 5.195285 4.352251 4.214537 6 7 8 9 10 6 C 0.000000 7 H 2.133574 0.000000 8 H 3.207157 2.504226 0.000000 9 H 3.677362 4.191714 2.253398 0.000000 10 H 3.438482 5.020530 4.196280 2.506360 0.000000 11 H 2.185787 4.312165 4.754708 4.125701 2.496293 12 H 1.100568 2.496287 4.128176 4.749107 4.312160 13 H 3.211222 2.508535 1.800764 2.888335 4.195504 14 H 3.688804 4.200011 2.883924 1.800764 2.506418 15 C 4.328155 5.488418 6.169218 5.742323 4.322878 16 C 4.391576 5.069698 5.441497 5.159784 4.348137 17 C 4.163097 4.350820 5.154105 5.445777 5.067184 18 C 3.929353 4.325662 5.738346 6.171394 5.485995 19 O 4.065895 5.080088 6.324778 6.326898 5.077534 20 H 4.979679 5.638952 5.536378 4.948868 4.232119 21 H 4.560170 4.234639 4.941315 5.540830 5.636611 22 O 4.215604 4.293737 6.138925 6.909129 6.382360 23 O 4.920745 6.384516 6.908240 6.142797 4.290961 11 12 13 14 15 11 H 0.000000 12 H 2.462546 0.000000 13 H 4.757498 4.134093 0.000000 14 H 4.136529 4.762986 2.257504 0.000000 15 C 4.008793 4.658112 4.899875 4.355339 0.000000 16 C 4.605656 4.956201 3.927657 3.529681 1.497295 17 C 4.952954 4.608819 3.519436 3.938003 2.303702 18 C 4.654570 4.012405 4.345844 4.909959 2.272694 19 O 4.084696 4.088518 5.099771 5.109475 1.409184 20 H 5.058028 5.693316 4.050183 3.199844 2.267927 21 H 5.690343 5.060699 3.190539 4.059758 3.379206 22 O 5.213361 4.032419 4.869780 5.817973 3.403838 23 O 4.028978 5.216662 5.808298 4.877948 1.216751 16 17 18 19 20 16 C 0.000000 17 C 1.348688 0.000000 18 C 2.303704 1.497296 0.000000 19 O 2.356154 2.356154 1.409187 0.000000 20 H 1.090226 2.216462 3.379208 3.382676 0.000000 21 H 2.216459 1.090227 2.267931 3.382679 2.761278 22 O 3.504486 2.506875 1.216750 2.241686 4.564767 23 O 2.506872 3.504485 3.403840 2.241687 2.925560 21 22 23 21 H 0.000000 22 O 2.925569 0.000000 23 O 4.564764 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1074801 0.5483288 0.4753808 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 435.6206271660 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=899243. SCF Done: E(RAM1) = -0.936867060613E-01 A.U. after 11 cycles Convg = 0.3530D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.16D-04 Max=8.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.69D-07 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 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 -0.000197654 -0.000000430 0.000068771 2 6 -0.000216510 -0.000000041 0.000081639 3 6 -0.000229389 -0.000000537 0.000090587 4 6 -0.000193504 0.000000595 0.000064682 5 6 -0.000171680 -0.000000343 0.000049805 6 6 -0.000177444 0.000000083 0.000054013 7 1 -0.000016799 0.000000003 0.000005912 8 1 -0.000017740 0.000000689 0.000007735 9 1 -0.000018029 0.000001150 0.000011338 10 1 -0.000015782 0.000000065 0.000005069 11 1 -0.000012662 0.000000176 0.000002383 12 1 -0.000013783 -0.000000037 0.000003592 13 1 -0.000018429 -0.000000699 0.000006157 14 1 -0.000022701 -0.000000436 0.000007368 15 6 0.000156465 0.000000988 -0.000054179 16 6 0.000232122 -0.000001412 -0.000097876 17 6 0.000231663 0.000001182 -0.000097648 18 6 0.000155825 -0.000001013 -0.000053940 19 8 0.000145030 0.000000010 -0.000036002 20 1 0.000024386 0.000001442 -0.000008708 21 1 0.000024306 -0.000001427 -0.000008715 22 8 0.000175477 -0.000002044 -0.000050771 23 8 0.000176832 0.000002038 -0.000051211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232122 RMS 0.000088556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.82341 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111965 1.409095 0.746988 2 6 0 -2.876918 0.760840 -0.344204 3 6 0 -2.880362 -0.760866 -0.341653 4 6 0 -2.110713 -1.408960 0.746325 5 6 0 -1.450810 -0.723991 1.693201 6 6 0 -1.452379 0.724262 1.694180 7 1 0 -2.121689 2.510317 0.738068 8 1 0 -3.939205 1.129053 -0.290743 9 1 0 -3.943847 -1.124274 -0.278863 10 1 0 -2.118271 -2.510188 0.736058 11 1 0 -0.891166 -1.231071 2.493769 12 1 0 -0.895373 1.231462 2.496507 13 1 0 -2.465776 1.126277 -1.325954 14 1 0 -2.478376 -1.131218 -1.325297 15 6 0 1.815965 -1.136397 -0.479797 16 6 0 1.032636 -0.674381 -1.669265 17 6 0 1.032532 0.674304 -1.669183 18 6 0 1.815858 1.136298 -0.479703 19 8 0 2.280475 -0.000059 0.212128 20 1 0 0.572177 -1.380688 -2.360427 21 1 0 0.571920 1.380619 -2.360235 22 8 0 2.113295 2.223216 -0.020780 23 8 0 2.113426 -2.223329 -0.020918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481920 0.000000 3 C 2.546430 1.521712 0.000000 4 C 2.818055 2.546440 1.481919 0.000000 5 C 2.425387 2.896468 2.487089 1.342099 0.000000 6 C 1.342097 2.487098 2.896439 2.425380 1.448254 7 H 1.101301 2.191427 3.527325 3.919301 3.438475 8 H 2.119932 1.125563 2.166918 3.295512 3.682650 9 H 3.290307 2.167086 1.125614 2.119537 3.203825 10 H 3.919303 3.527341 2.191431 1.101302 2.133572 11 H 3.392944 3.995624 3.495370 2.138340 1.100563 12 H 2.138332 3.495374 3.995586 3.392936 2.185774 13 H 2.121852 1.125351 2.168418 3.293605 3.683605 14 H 3.298759 2.168239 1.125303 2.122247 3.214507 15 C 4.838715 5.063698 4.713342 4.122677 3.945101 16 C 4.479695 4.370384 4.132988 4.031789 4.180448 17 C 4.033071 4.128784 4.374104 4.478243 4.407703 18 C 4.123953 4.709721 5.066831 4.837297 4.342040 19 O 4.643847 5.242821 5.245926 4.642510 4.079233 20 H 4.964226 4.532941 4.047178 4.104949 4.577732 21 H 4.105957 4.042646 4.536395 4.962759 4.995114 22 O 4.370936 5.210122 5.826175 5.623468 4.932201 23 O 5.624776 5.823513 5.213404 4.369806 4.229656 6 7 8 9 10 6 C 0.000000 7 H 2.133570 0.000000 8 H 3.207503 2.503937 0.000000 9 H 3.676601 4.191021 2.253363 0.000000 10 H 3.438470 5.020507 4.196927 2.506701 0.000000 11 H 2.185779 4.312153 4.755442 4.125258 2.496292 12 H 1.100561 2.496283 4.128457 4.748196 4.312146 13 H 3.210888 2.508814 1.800740 2.888957 4.194822 14 H 3.689542 4.200652 2.883253 1.800743 2.506076 15 C 4.343997 5.503348 6.187890 5.763329 4.340947 16 C 4.409566 5.087959 5.465519 5.186618 4.368522 17 C 4.182044 4.372060 5.179291 5.471035 5.084657 18 C 3.946761 4.344557 5.758169 6.190697 5.500210 19 O 4.081093 5.094865 6.341308 6.344061 5.091583 20 H 4.996948 5.656634 5.561920 4.979270 4.254704 21 H 4.578960 4.258078 4.969540 5.567652 5.653542 22 O 4.231074 4.312003 6.156527 6.925407 6.394065 23 O 4.934047 6.396848 6.924276 6.161575 4.308429 11 12 13 14 15 11 H 0.000000 12 H 2.462538 0.000000 13 H 4.756760 4.133816 0.000000 14 H 4.136963 4.763857 2.257530 0.000000 15 C 4.022390 4.670813 4.916195 4.376787 0.000000 16 C 4.619716 4.970223 3.949572 3.557277 1.497297 17 C 4.966008 4.623874 3.544043 3.962908 2.303702 18 C 4.666257 4.027115 4.364474 4.929209 2.272694 19 O 4.096411 4.101346 5.114804 5.127363 1.409182 20 H 5.072177 5.706736 4.072366 3.231038 2.267919 21 H 5.702885 5.075740 3.219009 4.084694 3.379210 22 O 5.223202 4.046281 4.886169 5.834161 3.403836 23 O 4.041757 5.227416 5.821689 4.896810 1.216747 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303704 1.497297 0.000000 19 O 2.356152 2.356153 1.409186 0.000000 20 H 1.090227 2.216470 3.379213 3.382670 0.000000 21 H 2.216466 1.090228 2.267923 3.382674 2.761306 22 O 3.504482 2.506872 1.216746 2.241683 4.564769 23 O 2.506869 3.504481 3.403839 2.241684 2.925541 21 22 23 21 H 0.000000 22 O 2.925553 0.000000 23 O 4.564765 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071570 0.5440386 0.4722125 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 435.1535566166 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=899243. SCF Done: E(RAM1) = -0.937412483153E-01 A.U. after 11 cycles Convg = 0.3830D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.09D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.15D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.02D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.08 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 -0.000187550 -0.000000821 0.000063247 2 6 -0.000210195 -0.000000123 0.000078499 3 6 -0.000226470 -0.000001084 0.000089910 4 6 -0.000182386 0.000001100 0.000057685 5 6 -0.000154799 -0.000000677 0.000038505 6 6 -0.000162183 0.000000318 0.000043918 7 1 -0.000016084 -0.000000034 0.000005530 8 1 -0.000017039 0.000000872 0.000007544 9 1 -0.000016811 0.000001604 0.000012105 10 1 -0.000014801 0.000000128 0.000004419 11 1 -0.000010997 0.000000351 0.000000729 12 1 -0.000012314 -0.000000076 0.000002425 13 1 -0.000017999 -0.000000925 0.000005876 14 1 -0.000023617 -0.000000360 0.000007955 15 6 0.000148517 0.000000915 -0.000049461 16 6 0.000219068 -0.000001373 -0.000089682 17 6 0.000218537 0.000001116 -0.000089414 18 6 0.000147761 -0.000000936 -0.000049182 19 8 0.000138679 -0.000000002 -0.000032689 20 1 0.000022938 0.000001389 -0.000007886 21 1 0.000022853 -0.000001368 -0.000007896 22 8 0.000166657 -0.000002035 -0.000045806 23 8 0.000168235 0.000002023 -0.000046331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226470 RMS 0.000083760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.08224 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122446 1.409090 0.750428 2 6 0 -2.888716 0.760846 -0.339840 3 6 0 -2.893207 -0.760852 -0.336548 4 6 0 -2.120806 -1.408950 0.749471 5 6 0 -1.459173 -0.723994 1.695146 6 6 0 -1.461225 0.724254 1.696475 7 1 0 -2.132447 2.510307 0.741706 8 1 0 -3.950723 1.129770 -0.285759 9 1 0 -3.956754 -1.123508 -0.270305 10 1 0 -2.127976 -2.510174 0.738914 11 1 0 -0.897673 -1.231076 2.494404 12 1 0 -0.903171 1.231445 2.498070 13 1 0 -2.478090 1.125566 -1.322064 14 1 0 -2.494536 -1.131927 -1.321245 15 6 0 1.824283 -1.136399 -0.482436 16 6 0 1.044667 -0.674387 -1.674344 17 6 0 1.044529 0.674296 -1.674246 18 6 0 1.824132 1.136297 -0.482324 19 8 0 2.286463 -0.000057 0.211039 20 1 0 0.586565 -1.380712 -2.367054 21 1 0 0.586230 1.380620 -2.366827 22 8 0 2.120303 2.223214 -0.022592 23 8 0 2.120505 -2.223327 -0.022756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481916 0.000000 3 C 2.546416 1.521708 0.000000 4 C 2.818040 2.546429 1.481915 0.000000 5 C 2.425380 2.896465 2.487085 1.342097 0.000000 6 C 1.342094 2.487096 2.896427 2.425371 1.448250 7 H 1.101297 2.191415 3.527303 3.919282 3.438466 8 H 2.119976 1.125561 2.166881 3.296270 3.683510 9 H 3.289473 2.167102 1.125628 2.119463 3.203204 10 H 3.919285 3.527324 2.191421 1.101298 2.133569 11 H 3.392933 3.995616 3.495362 2.138337 1.100558 12 H 2.138326 3.495366 3.995566 3.392922 2.185765 13 H 2.121814 1.125344 2.168441 3.292823 3.682746 14 H 3.299553 2.168208 1.125284 2.122329 3.215120 15 C 4.855526 5.082543 4.734663 4.141933 3.961443 16 C 4.500111 4.394577 4.159811 4.053971 4.198231 17 C 4.055699 4.154341 4.399415 4.498184 4.424538 18 C 4.143618 4.729927 5.086621 4.853672 4.356851 19 O 4.659948 5.259746 5.263805 4.658208 4.093464 20 H 4.984017 4.557790 4.076272 4.128363 4.595410 21 H 4.129772 4.070387 4.562282 4.982073 5.011257 22 O 4.388767 5.227757 5.842816 5.636994 4.944624 23 O 5.638696 5.839360 5.232075 4.387284 4.244206 6 7 8 9 10 6 C 0.000000 7 H 2.133567 0.000000 8 H 3.208004 2.503536 0.000000 9 H 3.675610 4.190092 2.253339 0.000000 10 H 3.438460 5.020484 4.197804 2.507149 0.000000 11 H 2.185772 4.312141 4.756471 4.124701 2.496293 12 H 1.100555 2.496281 4.128875 4.747006 4.312133 13 H 3.210396 2.509208 1.800721 2.889806 4.193903 14 H 3.690498 4.201517 2.882358 1.800730 2.505632 15 C 4.359386 5.518397 6.206843 5.784942 4.358819 16 C 4.426976 5.106235 5.489724 5.214139 4.388575 17 C 4.200364 4.393284 5.204603 5.496906 5.101860 18 C 3.963649 4.363562 5.778203 6.210500 5.514284 19 O 4.095890 5.109824 6.358129 6.361728 5.105547 20 H 5.013641 5.674279 5.587601 5.010414 4.276851 21 H 4.597098 4.281399 4.997771 5.595066 5.670169 22 O 4.246106 4.330411 6.174320 6.942084 6.405679 23 O 4.946997 6.409313 6.940622 6.180935 4.325738 11 12 13 14 15 11 H 0.000000 12 H 2.462531 0.000000 13 H 4.755724 4.133401 0.000000 14 H 4.137509 4.764991 2.257553 0.000000 15 C 4.034797 4.682853 4.932735 4.399525 0.000000 16 C 4.632608 4.983504 3.971618 3.586081 1.497298 17 C 4.977975 4.638122 3.568826 3.988989 2.303702 18 C 4.676921 4.041038 4.383422 4.949699 2.272696 19 O 4.107054 4.113499 5.130146 5.146550 1.409180 20 H 5.085187 5.719450 4.094574 3.263248 2.267911 21 H 5.714411 5.089969 3.247559 4.110627 3.379214 22 O 5.232167 4.059401 4.902925 5.851514 3.403834 23 O 4.053401 5.237617 5.835268 4.916892 1.216744 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303705 1.497299 0.000000 19 O 2.356151 2.356152 1.409186 0.000000 20 H 1.090229 2.216477 3.379218 3.382665 0.000000 21 H 2.216472 1.090229 2.267916 3.382669 2.761331 22 O 3.504479 2.506871 1.216742 2.241680 4.564772 23 O 2.506868 3.504477 3.403838 2.241680 2.925527 21 22 23 21 H 0.000000 22 O 2.925540 0.000000 23 O 4.564767 4.446541 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069288 0.5398068 0.4690631 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 434.6924508900 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=899243. SCF Done: E(RAM1) = -0.937929044491E-01 A.U. after 11 cycles Convg = 0.3927D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.13 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 -0.000178166 -0.000001324 0.000058535 2 6 -0.000203037 -0.000000334 0.000074865 3 6 -0.000223808 -0.000001869 0.000089573 4 6 -0.000171698 0.000001776 0.000050890 5 6 -0.000139098 -0.000001105 0.000027907 6 6 -0.000148627 0.000000608 0.000034927 7 1 -0.000015459 -0.000000088 0.000005239 8 1 -0.000016251 0.000001104 0.000007110 9 1 -0.000015140 0.000002269 0.000012937 10 1 -0.000013822 0.000000221 0.000003756 11 1 -0.000009546 0.000000602 -0.000001001 12 1 -0.000011094 -0.000000112 0.000001402 13 1 -0.000017328 -0.000001230 0.000005615 14 1 -0.000024797 -0.000000204 0.000009033 15 6 0.000140979 0.000000841 -0.000045117 16 6 0.000206611 -0.000001332 -0.000082049 17 6 0.000206001 0.000001045 -0.000081738 18 6 0.000140097 -0.000000865 -0.000044780 19 8 0.000132686 -0.000000005 -0.000029652 20 1 0.000021551 0.000001330 -0.000007131 21 1 0.000021461 -0.000001303 -0.000007146 22 8 0.000158323 -0.000002013 -0.000041272 23 8 0.000160161 0.000001987 -0.000041904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223808 RMS 0.000079295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.34106 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132977 1.409085 0.753768 2 6 0 -2.900703 0.760853 -0.335478 3 6 0 -2.906609 -0.760834 -0.331174 4 6 0 -2.130799 -1.408940 0.752404 5 6 0 -1.467056 -0.723998 1.696607 6 6 0 -1.469770 0.724245 1.698417 7 1 0 -2.143396 2.510297 0.745348 8 1 0 -3.962340 1.130748 -0.280908 9 1 0 -3.970239 -1.122477 -0.260582 10 1 0 -2.137474 -2.510160 0.741479 11 1 0 -0.903255 -1.231083 2.494236 12 1 0 -0.910518 1.231425 2.499175 13 1 0 -2.490436 1.124590 -1.318214 14 1 0 -2.512110 -1.132883 -1.317162 15 6 0 1.832611 -1.136401 -0.484971 16 6 0 1.056626 -0.674395 -1.679250 17 6 0 1.056447 0.674286 -1.679133 18 6 0 1.832405 1.136296 -0.484837 19 8 0 2.292508 -0.000056 0.210011 20 1 0 0.600824 -1.380736 -2.373461 21 1 0 0.600396 1.380617 -2.373190 22 8 0 2.127327 2.223212 -0.024308 23 8 0 2.127617 -2.223324 -0.024506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481912 0.000000 3 C 2.546400 1.521705 0.000000 4 C 2.818026 2.546417 1.481912 0.000000 5 C 2.425374 2.896462 2.487079 1.342095 0.000000 6 C 1.342092 2.487094 2.896412 2.425361 1.448246 7 H 1.101293 2.191404 3.527278 3.919263 3.438458 8 H 2.120046 1.125555 2.166836 3.297316 3.684710 9 H 3.288350 2.167129 1.125645 2.119372 3.202390 10 H 3.919267 3.527305 2.191413 1.101294 2.133566 11 H 3.392924 3.995608 3.495355 2.138335 1.100554 12 H 2.138321 3.495359 3.995542 3.392908 2.185756 13 H 2.121750 1.125342 2.168472 3.291743 3.681539 14 H 3.300620 2.168166 1.125265 2.122430 3.215918 15 C 4.872357 5.101586 4.756565 4.161009 3.977079 16 C 4.520401 4.418836 4.187124 4.075804 4.215192 17 C 4.078156 4.179944 4.425197 4.517824 4.440594 18 C 4.163269 4.750324 5.106953 4.869906 4.371022 19 O 4.676138 5.276929 5.282280 4.673841 4.107114 20 H 5.003631 4.582626 4.105764 4.151336 4.612254 21 H 4.153312 4.098057 4.588543 5.001040 5.026630 22 O 4.406631 5.245608 5.859966 5.650438 4.956529 23 O 5.652677 5.855426 5.251319 4.404647 4.258155 6 7 8 9 10 6 C 0.000000 7 H 2.133564 0.000000 8 H 3.208719 2.502980 0.000000 9 H 3.674290 4.188830 2.253331 0.000000 10 H 3.438449 5.020462 4.199002 2.507751 0.000000 11 H 2.185766 4.312132 4.757906 4.123980 2.496296 12 H 1.100549 2.496280 4.129481 4.745420 4.312120 13 H 3.209688 2.509763 1.800706 2.890971 4.192651 14 H 3.691763 4.202696 2.881148 1.800724 2.505044 15 C 4.374346 5.533600 6.225999 5.807203 4.376411 16 C 4.443816 5.124556 5.513975 5.242401 4.408201 17 C 4.218069 4.414525 5.229876 5.523424 5.118710 18 C 3.980043 4.382719 5.798334 6.230812 5.528150 19 O 4.110316 5.125008 6.375174 6.379913 5.119358 20 H 5.029760 5.691910 5.613269 5.042377 4.298456 21 H 4.614585 4.304631 5.025797 5.623104 5.686409 22 O 4.260726 4.349007 6.192201 6.959150 6.417147 23 O 4.959618 6.421946 6.957235 6.200923 4.342812 11 12 13 14 15 11 H 0.000000 12 H 2.462523 0.000000 13 H 4.754273 4.132798 0.000000 14 H 4.138214 4.766496 2.257577 0.000000 15 C 4.045936 4.694303 4.949254 4.423704 0.000000 16 C 4.644246 4.996103 3.993537 3.616241 1.497300 17 C 4.988774 4.651624 3.593523 4.016402 2.303702 18 C 4.686490 4.054257 4.402455 4.971595 2.272698 19 O 4.116554 4.125069 5.145566 5.167196 1.409179 20 H 5.096972 5.731502 4.116563 3.296598 2.267905 21 H 5.724839 5.103436 3.275937 4.137702 3.379218 22 O 5.240195 4.071868 4.919847 5.870198 3.403831 23 O 4.063839 5.247334 5.848814 4.938329 1.216740 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303706 1.497300 0.000000 19 O 2.356150 2.356151 1.409186 0.000000 20 H 1.090230 2.216483 3.379223 3.382662 0.000000 21 H 2.216478 1.090230 2.267911 3.382666 2.761353 22 O 3.504477 2.506871 1.216738 2.241676 4.564775 23 O 2.506867 3.504474 3.403836 2.241675 2.925516 21 22 23 21 H 0.000000 22 O 2.925531 0.000000 23 O 4.564769 4.446536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1067951 0.5356371 0.4659363 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 434.2377867243 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=899243. SCF Done: E(RAM1) = -0.938418787064E-01 A.U. after 11 cycles Convg = 0.4174D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.99D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.73D-07 Max=9.09D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.17 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 -0.000169528 -0.000001910 0.000054678 2 6 -0.000194869 -0.000000779 0.000070494 3 6 -0.000221657 -0.000002973 0.000089665 4 6 -0.000161400 0.000002629 0.000044078 5 6 -0.000124379 -0.000001615 0.000017881 6 6 -0.000136823 0.000000918 0.000027091 7 1 -0.000014937 -0.000000173 0.000005055 8 1 -0.000015346 0.000001390 0.000006363 9 1 -0.000012776 0.000003252 0.000013872 10 1 -0.000012829 0.000000359 0.000003050 11 1 -0.000008309 0.000000958 -0.000002868 12 1 -0.000010113 -0.000000133 0.000000563 13 1 -0.000016358 -0.000001661 0.000005374 14 1 -0.000026395 0.000000099 0.000010845 15 6 0.000133825 0.000000767 -0.000041107 16 6 0.000194671 -0.000001281 -0.000074922 17 6 0.000193962 0.000000966 -0.000074558 18 6 0.000132810 -0.000000796 -0.000040706 19 8 0.000127061 -0.000000015 -0.000026895 20 1 0.000020213 0.000001265 -0.000006437 21 1 0.000020123 -0.000001229 -0.000006459 22 8 0.000150453 -0.000001972 -0.000037144 23 8 0.000152599 0.000001935 -0.000037912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221657 RMS 0.000075139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.59987 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.143578 1.409080 0.757029 2 6 0 -2.912769 0.760859 -0.331184 3 6 0 -2.920611 -0.760812 -0.325484 4 6 0 -2.140648 -1.408929 0.755098 5 6 0 -1.474423 -0.724003 1.697562 6 6 0 -1.478052 0.724234 1.700039 7 1 0 -2.154609 2.510286 0.749052 8 1 0 -3.973922 1.132089 -0.276484 9 1 0 -3.984358 -1.121071 -0.249453 10 1 0 -2.146671 -2.510145 0.743686 11 1 0 -0.907827 -1.231089 2.493203 12 1 0 -0.917525 1.231400 2.499907 13 1 0 -2.502487 1.123239 -1.314419 14 1 0 -2.531340 -1.134187 -1.313025 15 6 0 1.840939 -1.136405 -0.487401 16 6 0 1.068486 -0.674404 -1.683972 17 6 0 1.068256 0.674275 -1.683830 18 6 0 1.840665 1.136296 -0.487238 19 8 0 2.298608 -0.000055 0.209040 20 1 0 0.614918 -1.380760 -2.379632 21 1 0 0.614378 1.380612 -2.379308 22 8 0 2.134361 2.223209 -0.025931 23 8 0 2.134759 -2.223321 -0.026171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481909 0.000000 3 C 2.546379 1.521701 0.000000 4 C 2.818012 2.546401 1.481910 0.000000 5 C 2.425369 2.896457 2.487073 1.342095 0.000000 6 C 1.342090 2.487091 2.896391 2.425352 1.448243 7 H 1.101289 2.191395 3.527246 3.919245 3.438451 8 H 2.120150 1.125544 2.166781 3.298762 3.686385 9 H 3.286814 2.167174 1.125667 2.119258 3.201298 10 H 3.919249 3.527281 2.191409 1.101291 2.133565 11 H 3.392915 3.995599 3.495348 2.138337 1.100551 12 H 2.138316 3.495352 3.995509 3.392893 2.185747 13 H 2.121654 1.125345 2.168517 3.290244 3.679843 14 H 3.302074 2.168109 1.125246 2.122560 3.216980 15 C 4.889220 5.120717 4.779083 4.179845 3.991962 16 C 4.540567 4.443017 4.214955 4.097210 4.231266 17 C 4.100440 4.205438 4.451476 4.537090 4.455807 18 C 4.182918 4.770791 5.127858 4.885942 4.384504 19 O 4.692437 5.294269 5.301388 4.689361 4.120141 20 H 5.023062 4.607304 4.135677 4.173784 4.628195 21 H 4.176570 4.125490 4.615195 5.019582 5.041166 22 O 4.424544 5.263569 5.877656 5.663756 4.967877 23 O 5.666736 5.871618 5.271174 4.421846 4.271463 6 7 8 9 10 6 C 0.000000 7 H 2.133562 0.000000 8 H 3.209728 2.502209 0.000000 9 H 3.672497 4.187093 2.253346 0.000000 10 H 3.438440 5.020440 4.200650 2.508574 0.000000 11 H 2.185762 4.312124 4.759907 4.123022 2.496303 12 H 1.100544 2.496281 4.130348 4.743265 4.312107 13 H 3.208680 2.510544 1.800697 2.892580 4.190928 14 H 3.693467 4.204316 2.879491 1.800728 2.504255 15 C 4.388914 5.549015 6.245250 5.830175 4.393605 16 C 4.460109 5.142975 5.538079 5.271488 4.427268 17 C 4.235181 4.435844 5.254882 5.550641 5.135087 18 C 3.995981 4.402099 5.818407 6.251651 5.541710 19 O 4.124420 5.140483 6.392349 6.398637 5.132924 20 H 5.045319 5.709569 5.638714 5.075278 4.319375 21 H 4.631432 4.327827 5.053328 5.651820 5.702146 22 O 4.274977 4.367868 6.210027 6.976596 6.428388 23 O 4.971949 6.434802 6.974053 6.221608 4.359540 11 12 13 14 15 11 H 0.000000 12 H 2.462517 0.000000 13 H 4.752240 4.131934 0.000000 14 H 4.139150 4.768527 2.257611 0.000000 15 C 4.055697 4.705277 4.965409 4.449548 0.000000 16 C 4.654514 5.008111 4.014964 3.647978 1.497301 17 C 4.998292 4.664480 3.617767 4.045383 2.303702 18 C 4.694864 4.066903 4.421241 4.995142 2.272700 19 O 4.124812 4.136190 5.160739 5.189541 1.409178 20 H 5.107414 5.742966 4.137983 3.331274 2.267901 21 H 5.734060 5.116222 3.303797 4.166138 3.379221 22 O 5.247201 4.083816 4.936648 5.890457 3.403829 23 O 4.072971 5.256672 5.862004 4.961319 1.216737 16 17 18 19 20 16 C 0.000000 17 C 1.348679 0.000000 18 C 2.303707 1.497301 0.000000 19 O 2.356150 2.356150 1.409186 0.000000 20 H 1.090232 2.216489 3.379228 3.382659 0.000000 21 H 2.216483 1.090232 2.267906 3.382664 2.761372 22 O 3.504476 2.506871 1.216734 2.241671 4.564779 23 O 2.506867 3.504472 3.403835 2.241669 2.925509 21 22 23 21 H 0.000000 22 O 2.925526 0.000000 23 O 4.564771 4.446529 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1067551 0.5315340 0.4628369 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 433.7901423540 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=899243. SCF Done: E(RAM1) = -0.938883669608E-01 A.U. after 11 cycles Convg = 0.4584D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.99D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.74D-07 Max=9.13D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.11D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.21 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 -0.000161740 -0.000002544 0.000051758 2 6 -0.000185493 -0.000001623 0.000064996 3 6 -0.000220427 -0.000004526 0.000090282 4 6 -0.000151459 0.000003668 0.000036906 5 6 -0.000110424 -0.000002176 0.000008283 6 6 -0.000126822 0.000001188 0.000020486 7 1 -0.000014540 -0.000000310 0.000005000 8 1 -0.000014210 0.000001704 0.000005202 9 1 -0.000009286 0.000004748 0.000014961 10 1 -0.000011805 0.000000571 0.000002263 11 1 -0.000007292 0.000001469 -0.000004962 12 1 -0.000009370 -0.000000125 -0.000000029 13 1 -0.000015043 -0.000002318 0.000005221 14 1 -0.000028664 0.000000682 0.000013826 15 6 0.000127053 0.000000696 -0.000037419 16 6 0.000183178 -0.000001221 -0.000068257 17 6 0.000182363 0.000000882 -0.000067826 18 6 0.000125858 -0.000000723 -0.000036929 19 8 0.000121816 -0.000000027 -0.000024399 20 1 0.000018919 0.000001191 -0.000005803 21 1 0.000018827 -0.000001145 -0.000005832 22 8 0.000143036 -0.000001915 -0.000033396 23 8 0.000145525 0.000001856 -0.000034333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220427 RMS 0.000071291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.85869 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154276 1.409077 0.760243 2 6 0 -2.924763 0.760861 -0.327055 3 6 0 -2.935276 -0.760781 -0.319411 4 6 0 -2.150287 -1.408918 0.757515 5 6 0 -1.481222 -0.724008 1.697978 6 6 0 -1.486130 0.724221 1.701389 7 1 0 -2.166189 2.510273 0.752904 8 1 0 -3.985281 1.133937 -0.272912 9 1 0 -3.999191 -1.119126 -0.236566 10 1 0 -2.155426 -2.510127 0.745438 11 1 0 -0.911269 -1.231094 2.491214 12 1 0 -0.924357 1.231368 2.500387 13 1 0 -2.513774 1.121352 -1.310700 14 1 0 -2.552575 -1.135983 -1.308803 15 6 0 1.849251 -1.136408 -0.489724 16 6 0 1.080211 -0.674415 -1.688496 17 6 0 1.079921 0.674263 -1.688324 18 6 0 1.848896 1.136295 -0.489526 19 8 0 2.304758 -0.000054 0.208122 20 1 0 0.628802 -1.380785 -2.385547 21 1 0 0.628124 1.380602 -2.385156 22 8 0 2.141394 2.223205 -0.027461 23 8 0 2.141924 -2.223317 -0.027755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481907 0.000000 3 C 2.546349 1.521698 0.000000 4 C 2.817999 2.546379 1.481910 0.000000 5 C 2.425366 2.896447 2.487062 1.342095 0.000000 6 C 1.342089 2.487085 2.896358 2.425342 1.448241 7 H 1.101286 2.191390 3.527202 3.919226 3.438447 8 H 2.120304 1.125529 2.166710 3.300771 3.688723 9 H 3.284684 2.167242 1.125696 2.119109 3.199804 10 H 3.919232 3.527249 2.191410 1.101287 2.133566 11 H 3.392909 3.995583 3.495341 2.138341 1.100549 12 H 2.138313 3.495343 3.995461 3.392877 2.185739 13 H 2.121515 1.125354 2.168581 3.288145 3.677452 14 H 3.304076 2.168034 1.125226 2.122734 3.218424 15 C 4.906133 5.139776 4.802270 4.198354 4.006016 16 C 4.560610 4.466919 4.243347 4.118081 4.246364 17 C 4.122555 4.230608 4.478290 4.555877 4.470085 18 C 4.202584 4.791155 5.149382 4.901702 4.397225 19 O 4.708872 5.311619 5.321180 4.704696 4.132485 20 H 5.042305 4.631616 4.166050 4.195589 4.643138 21 H 4.199535 4.152454 4.642268 5.037597 5.054771 22 O 4.442529 5.281492 5.895930 5.676886 4.978610 23 O 5.680894 5.887802 5.291694 4.438803 4.284072 6 7 8 9 10 6 C 0.000000 7 H 2.133562 0.000000 8 H 3.211150 2.501139 0.000000 9 H 3.670024 4.184673 2.253399 0.000000 10 H 3.438431 5.020418 4.202929 2.509718 0.000000 11 H 2.185759 4.312119 4.762700 4.121722 2.496315 12 H 1.100538 2.496285 4.131577 4.740289 4.312095 13 H 3.207249 2.511649 1.800692 2.894818 4.188527 14 H 3.695798 4.206556 2.877196 1.800744 2.503180 15 C 4.403145 5.564725 6.264442 5.853944 4.410234 16 C 4.475892 5.161568 5.561765 5.301528 4.445585 17 C 4.251737 4.457326 5.279295 5.578640 5.150826 18 C 4.011522 4.421804 5.838197 6.273040 5.554829 19 O 4.138267 5.156345 6.409518 6.417932 5.146107 20 H 5.060339 5.727319 5.663640 5.109296 4.339401 21 H 4.647662 4.351065 5.079954 5.681297 5.717215 22 O 4.288917 4.387100 6.227592 6.994405 6.439291 23 O 4.984044 6.447956 6.990987 6.243087 4.375763 11 12 13 14 15 11 H 0.000000 12 H 2.462514 0.000000 13 H 4.749376 4.130706 0.000000 14 H 4.140419 4.771307 2.257669 0.000000 15 C 4.063918 4.715934 4.980710 4.477383 0.000000 16 C 4.663246 5.019666 4.035374 3.681623 1.497302 17 C 5.006372 4.676836 3.641035 4.076279 2.303702 18 C 4.701898 4.079160 4.439306 5.020697 2.272703 19 O 4.131683 4.147055 5.175193 5.213931 1.409176 20 H 5.116348 5.753955 4.158338 3.367560 2.267897 21 H 5.741923 5.128450 3.330645 4.196258 3.379224 22 O 5.253061 4.095435 4.952916 5.912641 3.403826 23 O 4.080649 5.265779 5.874375 4.986150 1.216735 16 17 18 19 20 16 C 0.000000 17 C 1.348678 0.000000 18 C 2.303709 1.497302 0.000000 19 O 2.356149 2.356149 1.409188 0.000000 20 H 1.090234 2.216495 3.379233 3.382657 0.000000 21 H 2.216487 1.090234 2.267903 3.382662 2.761388 22 O 3.504475 2.506873 1.216730 2.241665 4.564783 23 O 2.506869 3.504470 3.403834 2.241663 2.925505 21 22 23 21 H 0.000000 22 O 2.925524 0.000000 23 O 4.564774 4.446521 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068083 0.5275041 0.4597710 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 433.3503553855 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=899243. SCF Done: E(RAM1) = -0.939325735565E-01 A.U. after 11 cycles Convg = 0.4994D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.75D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.22D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 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 -0.000154983 -0.000003179 0.000049835 2 6 -0.000174715 -0.000003102 0.000057762 3 6 -0.000220767 -0.000006720 0.000091500 4 6 -0.000141940 0.000004913 0.000028869 5 6 -0.000096915 -0.000002722 -0.000001075 6 6 -0.000118762 0.000001308 0.000015279 7 1 -0.000014305 -0.000000549 0.000005111 8 1 -0.000012522 0.000001939 0.000003467 9 1 -0.000003871 0.000007100 0.000016242 10 1 -0.000010725 0.000000918 0.000001334 11 1 -0.000006519 0.000002219 -0.000007429 12 1 -0.000008872 -0.000000076 -0.000000302 13 1 -0.000013376 -0.000003405 0.000005404 14 1 -0.000032024 0.000001809 0.000018773 15 6 0.000120634 0.000000625 -0.000034023 16 6 0.000172100 -0.000001149 -0.000062023 17 6 0.000171149 0.000000793 -0.000061509 18 6 0.000119242 -0.000000652 -0.000033422 19 8 0.000116954 -0.000000049 -0.000022151 20 1 0.000017659 0.000001110 -0.000005226 21 1 0.000017572 -0.000001049 -0.000005262 22 8 0.000136047 -0.000001830 -0.000030001 23 8 0.000138939 0.000001750 -0.000031152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220767 RMS 0.000067785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 18.11749 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165109 1.409073 0.763452 2 6 0 -2.936464 0.760856 -0.323228 3 6 0 -2.950689 -0.760738 -0.312856 4 6 0 -2.159619 -1.408905 0.759596 5 6 0 -1.487375 -0.724013 1.697804 6 6 0 -1.494078 0.724205 1.702535 7 1 0 -2.178281 2.510257 0.757027 8 1 0 -3.996139 1.136495 -0.270800 9 1 0 -4.014842 -1.116407 -0.221417 10 1 0 -2.163535 -2.510105 0.746593 11 1 0 -0.913399 -1.231093 2.488138 12 1 0 -0.931240 1.231326 2.500790 13 1 0 -2.523625 1.118694 -1.307089 14 1 0 -2.576313 -1.138472 -1.304444 15 6 0 1.857522 -1.136412 -0.491938 16 6 0 1.091750 -0.674427 -1.692804 17 6 0 1.091385 0.674250 -1.692594 18 6 0 1.857067 1.136294 -0.491693 19 8 0 2.310947 -0.000053 0.207253 20 1 0 0.642407 -1.380810 -2.391178 21 1 0 0.641565 1.380590 -2.390705 22 8 0 2.148409 2.223199 -0.028898 23 8 0 2.149098 -2.223313 -0.029263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481907 0.000000 3 C 2.546302 1.521696 0.000000 4 C 2.817986 2.546342 1.481913 0.000000 5 C 2.425365 2.896423 2.487045 1.342096 0.000000 6 C 1.342089 2.487073 2.896303 2.425332 1.448241 7 H 1.101281 2.191391 3.527134 3.919207 3.438447 8 H 2.120530 1.125506 2.166616 3.303571 3.691990 9 H 3.281696 2.167344 1.125736 2.118914 3.197730 10 H 3.919215 3.527198 2.191422 1.101284 2.133570 11 H 3.392904 3.995552 3.495333 2.138349 1.100548 12 H 2.138310 3.495332 3.995385 3.392859 2.185732 13 H 2.121319 1.125374 2.168675 3.285186 3.674067 14 H 3.306852 2.167934 1.125206 2.122978 3.220413 15 C 4.923115 5.158526 4.826189 4.216398 4.019127 16 C 4.580535 4.490243 4.272356 4.138252 4.260349 17 C 4.144500 4.255142 4.505689 4.574035 4.483296 18 C 4.222286 4.811162 5.171580 4.917065 4.409074 19 O 4.725470 5.328762 5.341720 4.719735 4.144045 20 H 5.061353 4.655263 4.196935 4.216577 4.656945 21 H 4.222196 4.178615 4.669801 5.054930 5.067312 22 O 4.460612 5.299152 5.914839 5.689729 4.988636 23 O 5.695174 5.903780 5.312945 4.455401 4.295881 6 7 8 9 10 6 C 0.000000 7 H 2.133565 0.000000 8 H 3.213151 2.499652 0.000000 9 H 3.666564 4.181268 2.253521 0.000000 10 H 3.438424 5.020394 4.206093 2.511329 0.000000 11 H 2.185761 4.312119 4.766602 4.119926 2.496335 12 H 1.100532 2.496294 4.133317 4.736124 4.312084 13 H 3.205218 2.513222 1.800696 2.897946 4.185148 14 H 3.699016 4.209669 2.873986 1.800777 2.501704 15 C 4.417107 5.580844 6.283339 5.878626 4.426047 16 C 4.491214 5.180443 5.584635 5.332693 4.462876 17 C 4.267788 4.479094 5.302647 5.607528 5.165681 18 C 4.026739 4.441972 5.857372 6.295000 5.567299 19 O 4.151943 5.172724 6.426476 6.437826 5.158705 20 H 5.074854 5.745249 5.687613 5.144681 4.358237 21 H 4.663306 4.374460 5.105083 5.711649 5.731382 22 O 4.302622 4.406851 6.244591 7.012539 6.449684 23 O 4.995970 6.461513 7.007894 6.265487 4.391242 11 12 13 14 15 11 H 0.000000 12 H 2.462517 0.000000 13 H 4.745322 4.128961 0.000000 14 H 4.142167 4.775146 2.257782 0.000000 15 C 4.070360 4.726500 4.994440 4.507668 0.000000 16 C 4.670202 5.030966 4.054010 3.717641 1.497303 17 C 5.012785 4.688903 3.662574 4.109578 2.303701 18 C 4.707378 4.091289 4.455968 5.048761 2.272706 19 O 4.136944 4.157930 5.188248 5.240853 1.409175 20 H 5.123542 5.764632 4.176905 3.405860 2.267895 21 H 5.748210 5.140303 3.355778 4.228520 3.379226 22 O 5.257593 4.106991 4.968059 5.937243 3.403823 23 O 4.086649 5.274864 5.885253 5.013231 1.216733 16 17 18 19 20 16 C 0.000000 17 C 1.348677 0.000000 18 C 2.303711 1.497303 0.000000 19 O 2.356148 2.356148 1.409190 0.000000 20 H 1.090236 2.216500 3.379239 3.382655 0.000000 21 H 2.216490 1.090236 2.267900 3.382661 2.761401 22 O 3.504475 2.506876 1.216726 2.241659 4.564788 23 O 2.506871 3.504468 3.403834 2.241656 2.925504 21 22 23 21 H 0.000000 22 O 2.925526 0.000000 23 O 4.564777 4.446513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069547 0.5235590 0.4567486 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 432.9198434666 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=899243. SCF Done: E(RAM1) = -0.939747419367E-01 A.U. after 11 cycles Convg = 0.5094D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.76D-07 Max=9.19D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.23D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.29 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 -0.000149642 -0.000003755 0.000048913 2 6 -0.000162382 -0.000005558 0.000047767 3 6 -0.000223733 -0.000009811 0.000093282 4 6 -0.000133026 0.000006401 0.000019157 5 6 -0.000083460 -0.000003117 -0.000010400 6 6 -0.000112834 0.000001084 0.000011720 7 1 -0.000014287 -0.000000998 0.000005430 8 1 -0.000009479 0.000001800 0.000000920 9 1 0.000004950 0.000010913 0.000017698 10 1 -0.000009567 0.000001518 0.000000175 11 1 -0.000006055 0.000003353 -0.000010499 12 1 -0.000008652 -0.000000002 -0.000000171 13 1 -0.000011506 -0.000005345 0.000006602 14 1 -0.000037154 0.000004006 0.000027142 15 6 0.000114568 0.000000551 -0.000030919 16 6 0.000161413 -0.000001059 -0.000056203 17 6 0.000160309 0.000000702 -0.000055590 18 6 0.000112938 -0.000000573 -0.000030182 19 8 0.000112488 -0.000000077 -0.000020122 20 1 0.000016428 0.000001018 -0.000004707 21 1 0.000016352 -0.000000940 -0.000004752 22 8 0.000129491 -0.000001726 -0.000026914 23 8 0.000132838 0.000001617 -0.000028347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223733 RMS 0.000064738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 18.37626 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176112 1.409069 0.766714 2 6 0 -2.947547 0.760832 -0.319902 3 6 0 -2.966949 -0.760672 -0.305689 4 6 0 -2.168494 -1.408890 0.761258 5 6 0 -1.492760 -0.724017 1.696973 6 6 0 -1.501991 0.724184 1.703569 7 1 0 -2.191075 2.510232 0.761586 8 1 0 -4.006089 1.140031 -0.271004 9 1 0 -4.031419 -1.112579 -0.203325 10 1 0 -2.170705 -2.510075 0.746949 11 1 0 -0.913962 -1.231080 2.483795 12 1 0 -0.938478 1.231267 2.501364 13 1 0 -2.531091 1.114932 -1.303632 14 1 0 -2.603221 -1.141922 -1.299869 15 6 0 1.865706 -1.136417 -0.494036 16 6 0 1.103020 -0.674439 -1.696867 17 6 0 1.102564 0.674237 -1.696609 18 6 0 1.865130 1.136293 -0.493731 19 8 0 2.317144 -0.000054 0.206429 20 1 0 0.655632 -1.380834 -2.396488 21 1 0 0.654592 1.380577 -2.395911 22 8 0 2.155368 2.223193 -0.030240 23 8 0 2.156248 -2.223310 -0.030696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481910 0.000000 3 C 2.546222 1.521694 0.000000 4 C 2.817975 2.546277 1.481922 0.000000 5 C 2.425368 2.896371 2.487013 1.342100 0.000000 6 C 1.342090 2.487049 2.896208 2.425322 1.448245 7 H 1.101276 2.191407 3.527020 3.919187 3.438453 8 H 2.120862 1.125475 2.166492 3.307465 3.696544 9 H 3.277476 2.167495 1.125795 2.118658 3.194825 10 H 3.919197 3.527107 2.191451 1.101279 2.133579 11 H 3.392901 3.995485 3.495320 2.138364 1.100549 12 H 2.138309 3.495313 3.995255 3.392837 2.185728 13 H 2.121051 1.125409 2.168814 3.280995 3.669264 14 H 3.310701 2.167802 1.125186 2.123324 3.223172 15 C 4.940170 5.176608 4.850897 4.233765 4.031115 16 C 4.600320 4.512552 4.302029 4.157475 4.273018 17 C 4.166252 4.278577 4.533714 4.591334 4.495244 18 C 4.242023 4.830429 5.194499 4.931843 4.419882 19 O 4.742246 5.345367 5.363063 4.734301 4.154662 20 H 5.080175 4.677803 4.228372 4.236488 4.669414 21 H 4.244513 4.203487 4.697822 5.071356 5.078596 22 O 4.478800 5.316215 5.934430 5.702129 4.997815 23 O 5.709587 5.919245 5.334986 4.471449 4.306737 6 7 8 9 10 6 C 0.000000 7 H 2.133573 0.000000 8 H 3.215956 2.497592 0.000000 9 H 3.661687 4.176443 2.253769 0.000000 10 H 3.438420 5.020369 4.210479 2.513617 0.000000 11 H 2.185769 4.312126 4.772037 4.117426 2.496370 12 H 1.100526 2.496313 4.135770 4.730247 4.312075 13 H 3.202341 2.515471 1.800713 2.902320 4.180363 14 H 3.703472 4.213987 2.869479 1.800839 2.499675 15 C 4.430878 5.597508 6.301582 5.904334 4.440674 16 C 4.506129 5.199729 5.606102 5.365175 4.478735 17 C 4.283388 4.501295 5.324251 5.637410 5.179296 18 C 4.041715 4.462771 5.875443 6.317519 5.578821 19 O 4.165542 5.189776 6.442904 6.458318 5.170412 20 H 5.088900 5.763468 5.709999 5.181735 4.375450 21 H 4.678401 4.398151 5.127869 5.742992 5.744305 22 O 4.316179 4.427296 6.260572 7.030908 6.459315 23 O 5.007805 6.475596 7.024543 6.288939 4.405620 11 12 13 14 15 11 H 0.000000 12 H 2.462531 0.000000 13 H 4.739566 4.126493 0.000000 14 H 4.144594 4.780457 2.258010 0.000000 15 C 4.074677 4.737277 5.005581 4.541003 0.000000 16 C 4.675041 5.042279 4.069797 3.756644 1.497303 17 C 5.017209 4.700969 3.681317 4.145924 2.303700 18 C 4.710995 4.103636 4.470252 5.079988 2.272710 19 O 4.140274 4.169167 5.198929 5.270939 1.409173 20 H 5.128666 5.775224 4.192659 3.446706 2.267894 21 H 5.752621 5.152036 3.378198 4.263526 3.379228 22 O 5.260529 4.118837 4.981232 5.964908 3.403820 23 O 4.090646 5.284199 5.893672 5.043089 1.216731 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303714 1.497303 0.000000 19 O 2.356148 2.356146 1.409193 0.000000 20 H 1.090238 2.216505 3.379245 3.382655 0.000000 21 H 2.216492 1.090238 2.267899 3.382661 2.761411 22 O 3.504476 2.506879 1.216722 2.241654 4.564794 23 O 2.506874 3.504467 3.403834 2.241648 2.925505 21 22 23 21 H 0.000000 22 O 2.925531 0.000000 23 O 4.564779 4.446503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071942 0.5197199 0.4537877 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 432.5011977939 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=899243. SCF Done: E(RAM1) = -0.940152102623E-01 A.U. after 11 cycles Convg = 0.6371D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.14D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.23D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.24D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.04D-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 -0.000146409 -0.000004201 0.000048746 2 6 -0.000148562 -0.000009417 0.000033352 3 6 -0.000230966 -0.000014091 0.000095278 4 6 -0.000125178 0.000008179 0.000006548 5 6 -0.000069562 -0.000003093 -0.000019916 6 6 -0.000109313 0.000000171 0.000010215 7 1 -0.000014574 -0.000001872 0.000005998 8 1 -0.000003288 0.000000583 -0.000002780 9 1 0.000019776 0.000017218 0.000019156 10 1 -0.000008305 0.000002597 -0.000001340 11 1 -0.000006014 0.000005110 -0.000014502 12 1 -0.000008800 0.000000023 0.000000414 13 1 -0.000009950 -0.000008970 0.000010406 14 1 -0.000045106 0.000008262 0.000041458 15 6 0.000108872 0.000000477 -0.000028094 16 6 0.000151141 -0.000000941 -0.000050814 17 6 0.000149841 0.000000611 -0.000050062 18 6 0.000106974 -0.000000489 -0.000027177 19 8 0.000108435 -0.000000113 -0.000018296 20 1 0.000015227 0.000000912 -0.000004252 21 1 0.000015166 -0.000000815 -0.000004304 22 8 0.000123371 -0.000001590 -0.000024117 23 8 0.000127223 0.000001450 -0.000025916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230966 RMS 0.000062454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 18.63497 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187302 1.409063 0.770092 2 6 0 -2.957553 0.760769 -0.317344 3 6 0 -2.984120 -0.760566 -0.297762 4 6 0 -2.176695 -1.408872 0.762384 5 6 0 -1.497210 -0.724015 1.695402 6 6 0 -1.509971 0.724156 1.704617 7 1 0 -2.204780 2.510188 0.766778 8 1 0 -4.014558 1.144861 -0.274632 9 1 0 -4.048980 -1.107202 -0.181469 10 1 0 -2.176538 -2.510027 0.746235 11 1 0 -0.912633 -1.231039 2.477969 12 1 0 -0.946452 1.231176 2.502439 13 1 0 -2.534923 1.109626 -1.300380 14 1 0 -2.634068 -1.146650 -1.294960 15 6 0 1.873712 -1.136421 -0.496002 16 6 0 1.113883 -0.674450 -1.700643 17 6 0 1.113320 0.674225 -1.700323 18 6 0 1.872992 1.136293 -0.495621 19 8 0 2.323290 -0.000056 0.205651 20 1 0 0.668312 -1.380855 -2.401416 21 1 0 0.667038 1.380563 -2.400710 22 8 0 2.162197 2.223186 -0.031478 23 8 0 2.163302 -2.223307 -0.032052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481921 0.000000 3 C 2.546080 1.521693 0.000000 4 C 2.817966 2.546154 1.481940 0.000000 5 C 2.425375 2.896262 2.486953 1.342107 0.000000 6 C 1.342093 2.486999 2.896038 2.425311 1.448256 7 H 1.101269 2.191451 3.526819 3.919164 3.438469 8 H 2.121348 1.125437 2.166331 3.312808 3.702805 9 H 3.271529 2.167715 1.125881 2.118328 3.190768 10 H 3.919177 3.526938 2.191513 1.101273 2.133599 11 H 3.392899 3.995344 3.495294 2.138389 1.100552 12 H 2.138311 3.495281 3.995028 3.392807 2.185730 13 H 2.120697 1.125467 2.169018 3.275081 3.662485 14 H 3.315977 2.167630 1.125167 2.123821 3.226969 15 C 4.957249 5.193494 4.876382 4.250125 4.041713 16 C 4.619889 4.533207 4.332334 4.175378 4.284085 17 C 4.187725 4.300248 4.562326 4.607431 4.505651 18 C 4.261738 4.848399 5.218118 4.945746 4.429400 19 O 4.759165 5.360941 5.385202 4.748113 4.164097 20 H 5.098689 4.698597 4.260326 4.254936 4.680261 21 H 4.266387 4.226372 4.726286 5.086544 5.088355 22 O 4.497049 5.332188 5.954684 5.713847 5.005933 23 O 5.724098 5.933740 5.357814 4.486648 4.316402 6 7 8 9 10 6 C 0.000000 7 H 2.133592 0.000000 8 H 3.219841 2.494785 0.000000 9 H 3.654827 4.169623 2.254252 0.000000 10 H 3.438422 5.020337 4.216479 2.516861 0.000000 11 H 2.185788 4.312145 4.779503 4.113954 2.496431 12 H 1.100519 2.496353 4.139184 4.721975 4.312072 13 H 3.198300 2.518672 1.800755 2.908377 4.173603 14 H 3.709578 4.219895 2.863187 1.800942 2.496920 15 C 4.444523 5.614844 6.318622 5.931110 4.453591 16 C 4.520676 5.219542 5.625327 5.399103 4.492597 17 C 4.298577 4.524062 5.343148 5.668310 5.191173 18 C 4.056518 4.484358 5.891702 6.340482 5.588967 19 O 4.179148 5.207650 6.458315 6.479310 5.180795 20 H 5.102499 5.782070 5.729897 5.220718 4.390434 21 H 4.692969 4.422259 5.147146 5.775364 5.755509 22 O 4.329658 4.448604 6.274888 7.049305 6.467825 23 O 5.019611 6.490320 7.040551 6.313514 4.418388 11 12 13 14 15 11 H 0.000000 12 H 2.462569 0.000000 13 H 4.731433 4.123038 0.000000 14 H 4.147945 4.787728 2.258460 0.000000 15 C 4.076417 4.748630 5.012766 4.578048 0.000000 16 C 4.677324 5.053938 4.081290 3.799301 1.497304 17 C 5.019227 4.713392 3.695837 4.186027 2.303698 18 C 4.712345 4.116628 4.480855 5.115111 2.272714 19 O 4.141249 4.181194 5.205935 5.304895 1.409170 20 H 5.131299 5.786014 4.204223 3.490675 2.267894 21 H 5.754766 5.163965 3.396571 4.301952 3.379228 22 O 5.261518 4.131407 4.991299 5.996360 3.403816 23 O 4.092210 5.294117 5.898341 5.076307 1.216730 16 17 18 19 20 16 C 0.000000 17 C 1.348675 0.000000 18 C 2.303718 1.497303 0.000000 19 O 2.356147 2.356145 1.409198 0.000000 20 H 1.090240 2.216510 3.379252 3.382655 0.000000 21 H 2.216493 1.090240 2.267897 3.382661 2.761418 22 O 3.504478 2.506883 1.216718 2.241648 4.564801 23 O 2.506877 3.504466 3.403834 2.241638 2.925510 21 22 23 21 H 0.000000 22 O 2.925538 0.000000 23 O 4.564781 4.446493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1075263 0.5160258 0.4509200 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 432.0990988710 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=899243. SCF Done: E(RAM1) = -0.940545020639E-01 A.U. after 11 cycles Convg = 0.7692D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.54D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.38 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 -0.000146466 -0.000004457 0.000048490 2 6 -0.000133804 -0.000015032 0.000012074 3 6 -0.000244779 -0.000019661 0.000096557 4 6 -0.000119263 0.000010266 -0.000010564 5 6 -0.000054652 -0.000002120 -0.000029765 6 6 -0.000108472 -0.000001998 0.000011299 7 1 -0.000015297 -0.000003552 0.000006827 8 1 0.000009508 -0.000003130 -0.000008008 9 1 0.000044589 0.000027528 0.000020075 10 1 -0.000006947 0.000004531 -0.000003359 11 1 -0.000006574 0.000007813 -0.000019833 12 1 -0.000009519 -0.000000217 0.000001370 13 1 -0.000009977 -0.000015719 0.000019973 14 1 -0.000057229 0.000016213 0.000065554 15 6 0.000103588 0.000000405 -0.000025556 16 6 0.000141333 -0.000000790 -0.000045871 17 6 0.000139818 0.000000528 -0.000044963 18 6 0.000101383 -0.000000388 -0.000024402 19 8 0.000104834 -0.000000157 -0.000016650 20 1 0.000014059 0.000000791 -0.000003871 21 1 0.000014014 -0.000000669 -0.000003919 22 8 0.000117725 -0.000001423 -0.000021585 23 8 0.000122125 0.000001238 -0.000023874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244779 RMS 0.000061646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 18.89359 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198633 1.409052 0.773637 2 6 0 -2.965913 0.760634 -0.315858 3 6 0 -3.002151 -0.760390 -0.288953 4 6 0 -2.183944 -1.408849 0.762845 5 6 0 -1.500535 -0.724001 1.693016 6 6 0 -1.518098 0.724115 1.705820 7 1 0 -2.219553 2.510111 0.772787 8 1 0 -4.020827 1.151249 -0.282878 9 1 0 -4.067407 -1.099795 -0.155113 10 1 0 -2.180582 -2.509949 0.744157 11 1 0 -0.909092 -1.230943 2.470469 12 1 0 -0.955556 1.231032 2.504386 13 1 0 -2.533741 1.102291 -1.297375 14 1 0 -2.669478 -1.152926 -1.289556 15 6 0 1.881398 -1.136424 -0.497814 16 6 0 1.124136 -0.674458 -1.704073 17 6 0 1.123448 0.674217 -1.703676 18 6 0 1.880510 1.136294 -0.497336 19 8 0 2.329276 -0.000061 0.204919 20 1 0 0.680206 -1.380869 -2.405885 21 1 0 0.678664 1.380553 -2.405021 22 8 0 2.168776 2.223176 -0.032599 23 8 0 2.170138 -2.223305 -0.033323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481946 0.000000 3 C 2.545823 1.521693 0.000000 4 C 2.817960 2.545924 1.481972 0.000000 5 C 2.425389 2.896040 2.486841 1.342119 0.000000 6 C 1.342100 2.486902 2.895737 2.425302 1.448279 7 H 1.101258 2.191545 3.526461 3.919134 3.438501 8 H 2.122046 1.125394 2.166126 3.319906 3.711145 9 H 3.263312 2.168023 1.126001 2.117922 3.185222 10 H 3.919153 3.526625 2.191631 1.101264 2.133638 11 H 3.392894 3.995060 3.495244 2.138429 1.100558 12 H 2.138323 3.495223 3.994628 3.392767 2.185744 13 H 2.120257 1.125557 2.169309 3.266908 3.653122 14 H 3.322979 2.167412 1.125150 2.124521 3.232050 15 C 4.974202 5.208489 4.902456 4.265030 4.050592 16 C 4.639057 4.551388 4.363048 4.191469 4.293200 17 C 4.208715 4.319303 4.591307 4.621875 4.514179 18 C 4.281258 4.864346 5.242252 4.958386 4.437319 19 O 4.776086 5.374839 5.407969 4.760790 4.172047 20 H 5.116711 4.716824 4.292569 4.271415 4.689147 21 H 4.287600 4.246392 4.754974 5.100065 5.096269 22 O 4.515205 5.346428 5.975439 5.724553 5.012728 23 O 5.738585 5.946657 5.381268 4.500584 4.324581 6 7 8 9 10 6 C 0.000000 7 H 2.133629 0.000000 8 H 3.225061 2.491089 0.000000 9 H 3.645367 4.160167 2.255149 0.000000 10 H 3.438437 5.020293 4.224414 2.521374 0.000000 11 H 2.185825 4.312183 4.789432 4.109238 2.496537 12 H 1.100511 2.496431 4.143802 4.710553 4.312080 13 H 3.192762 2.523142 1.800841 2.916518 4.164235 14 H 3.717693 4.227710 2.854605 1.801108 2.493295 15 C 4.458047 5.632890 6.333712 5.958780 4.464162 16 C 4.534840 5.239902 5.641245 5.434363 4.503778 17 C 4.313342 4.547420 5.358152 5.700012 5.200712 18 C 4.071157 4.506784 5.905251 6.363562 5.597219 19 O 4.192782 5.226403 6.472038 6.500507 5.189329 20 H 5.115625 5.801059 5.746173 5.261635 4.402464 21 H 4.706982 4.446799 5.161520 5.808563 5.764426 22 O 4.343077 4.470840 6.286720 7.067328 6.474777 23 O 5.031400 6.505723 7.055349 6.339091 4.428928 11 12 13 14 15 11 H 0.000000 12 H 2.462647 0.000000 13 H 4.720182 4.118329 0.000000 14 H 4.152450 4.797372 2.259312 0.000000 15 C 4.075104 4.760920 5.014439 4.619264 0.000000 16 C 4.676590 5.066275 4.086845 3.846071 1.497304 17 C 5.018400 4.726530 3.704505 4.230394 2.303696 18 C 4.711004 4.130688 4.486293 5.154661 2.272718 19 O 4.139422 4.194432 5.207783 5.343229 1.409167 20 H 5.131002 5.797284 4.210028 3.538154 2.267895 21 H 5.754241 5.176418 3.409377 4.344287 3.379228 22 O 5.260186 4.145129 4.996970 6.032140 3.403811 23 O 4.090894 5.304938 5.897787 5.113288 1.216730 16 17 18 19 20 16 C 0.000000 17 C 1.348675 0.000000 18 C 2.303722 1.497302 0.000000 19 O 2.356147 2.356143 1.409204 0.000000 20 H 1.090243 2.216515 3.379259 3.382656 0.000000 21 H 2.216494 1.090242 2.267897 3.382662 2.761423 22 O 3.504481 2.506888 1.216714 2.241642 4.564808 23 O 2.506882 3.504465 3.403835 2.241628 2.925517 21 22 23 21 H 0.000000 22 O 2.925548 0.000000 23 O 4.564783 4.446482 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1079497 0.5125387 0.4481963 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 431.7210332148 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=899243. SCF Done: E(RAM1) = -0.940934358064E-01 A.U. after 11 cycles Convg = 0.8742D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.54D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.07D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.25D-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 87.41 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 -0.000151334 -0.000004519 0.000046437 2 6 -0.000119285 -0.000022246 -0.000018572 3 6 -0.000267498 -0.000025945 0.000095674 4 6 -0.000116355 0.000012565 -0.000033435 5 6 -0.000038363 0.000000516 -0.000039874 6 6 -0.000110401 -0.000006083 0.000015439 7 1 -0.000016588 -0.000006534 0.000007836 8 1 0.000033805 -0.000011451 -0.000014873 9 1 0.000083438 0.000043266 0.000019366 10 1 -0.000005515 0.000007772 -0.000005978 11 1 -0.000007860 0.000011730 -0.000026694 12 1 -0.000011150 -0.000001125 0.000002332 13 1 -0.000013796 -0.000027377 0.000039899 14 1 -0.000074376 0.000029785 0.000103299 15 6 0.000098765 0.000000321 -0.000023349 16 6 0.000132116 -0.000000587 -0.000041431 17 6 0.000130343 0.000000469 -0.000040321 18 6 0.000096237 -0.000000274 -0.000021881 19 8 0.000101736 -0.000000216 -0.000015185 20 1 0.000012943 0.000000652 -0.000003570 21 1 0.000012903 -0.000000506 -0.000003602 22 8 0.000112636 -0.000001220 -0.000019305 23 8 0.000117600 0.000001007 -0.000022212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267498 RMS 0.000063690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25849 NET REACTION COORDINATE UP TO THIS POINT = 19.15208 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209971 1.409032 0.777353 2 6 0 -2.972100 0.760375 -0.315673 3 6 0 -3.020785 -0.760098 -0.279250 4 6 0 -2.189989 -1.408816 0.762546 5 6 0 -1.502600 -0.723965 1.689808 6 6 0 -1.526387 0.724055 1.707295 7 1 0 -2.235379 2.509977 0.779679 8 1 0 -4.024216 1.159235 -0.296542 9 1 0 -4.086288 -1.090004 -0.124037 10 1 0 -2.182501 -2.509817 0.740505 11 1 0 -0.903205 -1.230753 2.461257 12 1 0 -0.966047 1.230799 2.507506 13 1 0 -2.526553 1.092568 -1.294600 14 1 0 -2.709501 -1.160797 -1.283472 15 6 0 1.888583 -1.136427 -0.499447 16 6 0 1.133542 -0.674461 -1.707099 17 6 0 1.132714 0.674214 -1.706609 18 6 0 1.887508 1.136295 -0.498852 19 8 0 2.334959 -0.000070 0.204241 20 1 0 0.691043 -1.380874 -2.409816 21 1 0 0.689205 1.380550 -2.408764 22 8 0 2.174951 2.223165 -0.033588 23 8 0 2.176594 -2.223305 -0.034495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481992 0.000000 3 C 2.545379 1.521688 0.000000 4 C 2.817957 2.545514 1.482024 0.000000 5 C 2.425412 2.895626 2.486641 1.342140 0.000000 6 C 1.342115 2.486725 2.895219 2.425295 1.448321 7 H 1.101241 2.191725 3.525844 3.919093 3.438557 8 H 2.123001 1.125346 2.165875 3.328805 3.721636 9 H 3.252422 2.168419 1.126155 2.117456 3.177965 10 H 3.919118 3.526065 2.191834 1.101248 2.133708 11 H 3.392879 3.994528 3.495145 2.138490 1.100564 12 H 2.138351 3.495123 3.993949 3.392711 2.185777 13 H 2.119756 1.125683 2.169693 3.256078 3.640736 14 H 3.331748 2.167139 1.125130 2.125463 3.238491 15 C 4.990764 5.220906 4.928691 4.278033 4.057472 16 C 4.657523 4.566302 4.393691 4.205268 4.300078 17 C 4.228897 4.334931 4.620190 4.634231 4.520557 18 C 4.300281 4.877567 5.266485 4.969376 4.443380 19 O 4.792746 5.386414 5.430967 4.771941 4.178252 20 H 5.133956 4.731701 4.324620 4.285441 4.695797 21 H 4.307827 4.262722 4.783432 5.111509 5.102086 22 O 4.532988 5.358307 5.996322 5.733918 5.017972 23 O 5.752818 5.957386 5.404963 4.512838 4.331016 6 7 8 9 10 6 C 0.000000 7 H 2.133696 0.000000 8 H 3.231701 2.486502 0.000000 9 H 3.632861 4.147581 2.256699 0.000000 10 H 3.438473 5.020225 4.234304 2.527391 0.000000 11 H 2.185883 4.312244 4.801896 4.103117 2.496717 12 H 1.100504 2.496575 4.149724 4.695428 4.312107 13 H 3.185516 2.529123 1.800988 2.926877 4.151771 14 H 3.727883 4.237447 2.843423 1.801344 2.488788 15 C 4.471367 5.651503 6.346056 5.986833 4.471846 16 C 4.548533 5.260641 5.652838 5.470410 4.511700 17 C 4.327591 4.571182 5.368190 5.731927 5.207406 18 C 4.085548 4.529883 5.915229 6.386167 5.603135 19 O 4.206367 5.245899 6.483354 6.521360 5.195562 20 H 5.128189 5.820270 5.757755 5.303987 4.410928 21 H 4.720357 4.471573 5.169797 5.841998 5.770576 22 O 4.356364 4.493849 6.295297 7.084376 6.479794 23 O 5.043097 6.521682 7.068259 6.365224 4.436713 11 12 13 14 15 11 H 0.000000 12 H 2.462788 0.000000 13 H 4.705267 4.112214 0.000000 14 H 4.158196 4.809457 2.260806 0.000000 15 C 4.070472 4.774352 5.009402 4.664511 0.000000 16 C 4.672578 5.079487 4.085198 3.896789 1.497304 17 C 5.014476 4.740607 3.706077 4.278894 2.303692 18 C 4.706723 4.146070 4.485428 5.198534 2.272723 19 O 4.134538 4.209122 5.203334 5.385829 1.409162 20 H 5.127525 5.809203 4.208865 3.588981 2.267898 21 H 5.750806 5.189604 3.415464 4.390436 3.379226 22 O 5.256315 4.160267 4.997254 6.072173 3.403805 23 O 4.086453 5.316840 5.890880 5.153910 1.216731 16 17 18 19 20 16 C 0.000000 17 C 1.348675 0.000000 18 C 2.303728 1.497301 0.000000 19 O 2.356146 2.356141 1.409212 0.000000 20 H 1.090246 2.216520 3.379268 3.382657 0.000000 21 H 2.216493 1.090244 2.267896 3.382663 2.761425 22 O 3.504484 2.506892 1.216709 2.241638 4.564815 23 O 2.506886 3.504464 3.403838 2.241618 2.925525 21 22 23 21 H 0.000000 22 O 2.925560 0.000000 23 O 4.564784 4.446471 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084615 0.5093325 0.4456778 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 431.3761524067 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=899243. SCF Done: E(RAM1) = -0.941331415398E-01 A.U. after 11 cycles Convg = 0.9153D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.80D-07 Max=9.33D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.07D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.24D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.89D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.45 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 -0.000161738 -0.000004525 0.000040676 2 6 -0.000106101 -0.000029949 -0.000058567 3 6 -0.000299098 -0.000031213 0.000091909 4 6 -0.000116854 0.000014779 -0.000061079 5 6 -0.000021027 0.000005285 -0.000049886 6 6 -0.000114688 -0.000012275 0.000022473 7 1 -0.000018503 -0.000011032 0.000008826 8 1 0.000072396 -0.000025812 -0.000022584 9 1 0.000135868 0.000063946 0.000015712 10 1 -0.000004071 0.000012436 -0.000009086 11 1 -0.000009706 0.000016690 -0.000034607 12 1 -0.000014014 -0.000003126 0.000002684 13 1 -0.000023504 -0.000044489 0.000073028 14 1 -0.000095079 0.000049419 0.000154204 15 6 0.000094484 0.000000249 -0.000021478 16 6 0.000123639 -0.000000339 -0.000037524 17 6 0.000121583 0.000000447 -0.000036167 18 6 0.000091622 -0.000000140 -0.000019646 19 8 0.000099165 -0.000000275 -0.000013934 20 1 0.000011915 0.000000506 -0.000003349 21 1 0.000011847 -0.000000337 -0.000003332 22 8 0.000108186 -0.000001000 -0.000017289 23 8 0.000113678 0.000000756 -0.000020982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299098 RMS 0.000070015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25843 NET REACTION COORDINATE UP TO THIS POINT = 19.41051 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221137 1.408996 0.781179 2 6 0 -2.975906 0.759936 -0.316805 3 6 0 -3.039605 -0.759639 -0.268787 4 6 0 -2.194752 -1.408770 0.761490 5 6 0 -1.503443 -0.723895 1.685864 6 6 0 -1.534786 0.723966 1.709080 7 1 0 -2.252036 2.509756 0.787324 8 1 0 -4.024402 1.168492 -0.315497 9 1 0 -4.104969 -1.077796 -0.088846 10 1 0 -2.182304 -2.509608 0.735292 11 1 0 -0.895185 -1.230421 2.450524 12 1 0 -0.977912 1.230436 2.511869 13 1 0 -2.513400 1.080416 -1.291935 14 1 0 -2.753366 -1.169950 -1.276527 15 6 0 1.895138 -1.136427 -0.500892 16 6 0 1.141952 -0.674456 -1.709699 17 6 0 1.140973 0.674219 -1.709102 18 6 0 1.893864 1.136299 -0.500158 19 8 0 2.340227 -0.000082 0.203618 20 1 0 0.700657 -1.380866 -2.413180 21 1 0 0.698505 1.380558 -2.411913 22 8 0 2.180611 2.223153 -0.034441 23 8 0 2.182547 -2.223306 -0.035565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482068 0.000000 3 C 2.544660 1.521667 0.000000 4 C 2.817958 2.544839 1.482098 0.000000 5 C 2.425441 2.894924 2.486308 1.342173 0.000000 6 C 1.342141 2.486429 2.894395 2.425292 1.448387 7 H 1.101211 2.192022 3.524851 3.919030 3.438643 8 H 2.124219 1.125284 2.165571 3.339131 3.733873 9 H 3.238812 2.168872 1.126323 2.116966 3.169034 10 H 3.919065 3.525142 2.192151 1.101220 2.133825 11 H 3.392842 3.993623 3.494971 2.138579 1.100568 12 H 2.138405 3.494960 3.992871 3.392629 2.185836 13 H 2.119242 1.125832 2.170144 3.242550 3.625305 14 H 3.341913 2.166806 1.125090 2.126640 3.246079 15 C 5.006656 5.230407 4.954547 4.288937 4.062320 16 C 4.674998 4.577596 4.423675 4.216584 4.304696 17 C 4.247962 4.346784 4.648408 4.644323 4.524761 18 C 4.318497 4.887732 5.290296 4.978545 4.447552 19 O 4.808858 5.395344 5.453686 4.781387 4.182675 20 H 5.150159 4.742882 4.355904 4.296825 4.700195 21 H 4.326772 4.275037 4.811123 5.120720 5.105789 22 O 4.550106 5.367532 6.016861 5.741791 5.021633 23 O 5.766551 5.965607 5.428405 4.523219 4.335674 6 7 8 9 10 6 C 0.000000 7 H 2.133806 0.000000 8 H 3.239553 2.481226 0.000000 9 H 3.617281 4.131775 2.259131 0.000000 10 H 3.438538 5.020118 4.245692 2.534942 0.000000 11 H 2.185968 4.312331 4.816394 4.095657 2.497001 12 H 1.100495 2.496819 4.156794 4.676552 4.312158 13 H 3.176607 2.536659 1.801198 2.939114 4.136126 14 H 3.739746 4.248652 2.829739 1.801641 2.483588 15 C 4.484353 5.670380 6.355154 6.014525 4.476529 16 C 4.561640 5.281428 5.659635 5.506362 4.516242 17 C 4.341213 4.594981 5.372852 5.763219 5.211141 18 C 4.099560 4.553293 5.921233 6.407604 5.606614 19 O 4.219762 5.265822 6.491807 6.541220 5.199393 20 H 5.140093 5.839397 5.764172 5.346814 4.415699 21 H 4.733000 4.496209 5.171632 5.874820 5.773851 22 O 4.369394 4.517278 6.300276 7.099841 6.482788 23 O 5.054578 6.537932 7.078762 6.391235 4.441634 11 12 13 14 15 11 H 0.000000 12 H 2.463011 0.000000 13 H 4.686638 4.104771 0.000000 14 H 4.165021 4.823487 2.263176 0.000000 15 C 4.062708 4.788861 4.997534 4.712889 0.000000 16 C 4.665455 5.093532 4.076236 3.950525 1.497305 17 C 5.007602 4.755591 3.700469 4.330584 2.303688 18 C 4.699647 4.162723 4.478170 5.245786 2.272727 19 O 4.126768 4.225192 5.192480 5.431769 1.409155 20 H 5.121031 5.821735 4.200626 3.642353 2.267903 21 H 5.744593 5.203512 3.414787 4.439550 3.379224 22 O 5.250023 4.176775 4.992081 6.115558 3.403799 23 O 4.079079 5.329752 5.877496 5.197382 1.216733 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303735 1.497300 0.000000 19 O 2.356146 2.356139 1.409221 0.000000 20 H 1.090249 2.216524 3.379277 3.382660 0.000000 21 H 2.216492 1.090246 2.267896 3.382665 2.761425 22 O 3.504488 2.506897 1.216703 2.241634 4.564824 23 O 2.506890 3.504462 3.403841 2.241606 2.925536 21 22 23 21 H 0.000000 22 O 2.925573 0.000000 23 O 4.564784 4.446460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090594 0.5064549 0.4434058 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 431.0709827760 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=899243. SCF Done: E(RAM1) = -0.941747914676E-01 A.U. after 12 cycles Convg = 0.2698D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.11D-04 Max=9.29D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.81D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.48 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 -0.000175711 -0.000004668 0.000031087 2 6 -0.000094163 -0.000036632 -0.000102322 3 6 -0.000334527 -0.000033337 0.000086958 4 6 -0.000119526 0.000016530 -0.000088944 5 6 -0.000004152 0.000011569 -0.000059248 6 6 -0.000120236 -0.000019619 0.000030992 7 1 -0.000020812 -0.000016417 0.000009554 8 1 0.000120051 -0.000044520 -0.000029232 9 1 0.000192632 0.000085561 0.000008654 10 1 -0.000002712 0.000017808 -0.000012264 11 1 -0.000011581 0.000021832 -0.000042269 12 1 -0.000017924 -0.000006158 0.000002017 13 1 -0.000038569 -0.000064223 0.000114941 14 1 -0.000114525 0.000072052 0.000209311 15 6 0.000090744 0.000000203 -0.000019964 16 6 0.000116028 -0.000000057 -0.000034119 17 6 0.000113673 0.000000488 -0.000032471 18 6 0.000087592 0.000000006 -0.000017710 19 8 0.000097075 -0.000000342 -0.000012993 20 1 0.000011010 0.000000375 -0.000003169 21 1 0.000010871 -0.000000184 -0.000003080 22 8 0.000104392 -0.000000800 -0.000015556 23 8 0.000110371 0.000000533 -0.000020173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334527 RMS 0.000079908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25849 NET REACTION COORDINATE UP TO THIS POINT = 19.66899 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232011 1.408939 0.785016 2 6 0 -2.977583 0.759269 -0.319020 3 6 0 -3.058248 -0.758974 -0.257770 4 6 0 -2.198419 -1.408708 0.759799 5 6 0 -1.503300 -0.723784 1.681345 6 6 0 -1.543225 0.723840 1.711119 7 1 0 -2.269209 2.509425 0.795444 8 1 0 -4.021598 1.178439 -0.338664 9 1 0 -4.122846 -1.063471 -0.050744 10 1 0 -2.180407 -2.509299 0.728768 11 1 0 -0.885549 -1.229911 2.438620 12 1 0 -0.990893 1.229908 2.517276 13 1 0 -2.495444 1.066130 -1.289175 14 1 0 -2.799812 -1.179818 -1.268589 15 6 0 1.901073 -1.136425 -0.502168 16 6 0 1.149402 -0.674440 -1.711913 17 6 0 1.148266 0.674235 -1.711196 18 6 0 1.899590 1.136306 -0.501276 19 8 0 2.345074 -0.000097 0.203042 20 1 0 0.709103 -1.380841 -2.416033 21 1 0 0.706626 1.380581 -2.414524 22 8 0 2.185760 2.223140 -0.035171 23 8 0 2.187994 -2.223309 -0.036546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482175 0.000000 3 C 2.543603 1.521618 0.000000 4 C 2.817959 2.543830 1.482196 0.000000 5 C 2.425475 2.893858 2.485813 1.342221 0.000000 6 C 1.342182 2.485981 2.893191 2.425294 1.448481 7 H 1.101165 2.192457 3.523390 3.918935 3.438761 8 H 2.125655 1.125192 2.165216 3.350214 3.747094 9 H 3.222819 2.169327 1.126476 2.116504 3.158724 10 H 3.918981 3.523760 2.192601 1.101176 2.133997 11 H 3.392770 3.992245 3.494699 2.138699 1.100566 12 H 2.138493 3.494712 3.991302 3.392512 2.185921 13 H 2.118769 1.125976 2.170610 3.226661 3.607233 14 H 3.352812 2.166412 1.125012 2.128008 3.254385 15 C 5.021763 5.237221 4.979665 4.297968 4.065435 16 C 4.691384 4.585595 4.452640 4.225685 4.307374 17 C 4.265810 4.355229 4.675606 4.652394 4.527096 18 C 4.335782 4.895119 5.313336 4.986089 4.450105 19 O 4.824291 5.401839 5.475777 4.789310 4.185581 20 H 5.165244 4.750705 4.386086 4.305853 4.702655 21 H 4.344358 4.283756 4.837723 5.127938 5.107668 22 O 4.566435 5.374346 6.036735 5.748332 5.023938 23 O 5.779674 5.971495 5.451264 4.531927 4.338823 6 7 8 9 10 6 C 0.000000 7 H 2.133970 0.000000 8 H 3.248170 2.475600 0.000000 9 H 3.599040 4.113100 2.262589 0.000000 10 H 3.438634 5.019953 4.257794 2.543841 0.000000 11 H 2.186078 4.312444 4.832004 4.087141 2.497416 12 H 1.100484 2.497191 4.164639 4.654400 4.312235 13 H 3.166330 2.545568 1.801452 2.952515 4.117649 14 H 3.752544 4.260550 2.814054 1.801972 2.478027 15 C 4.496934 5.689224 6.361082 6.041250 4.478668 16 C 4.574121 5.301957 5.661998 5.541429 4.517882 17 C 4.354173 4.618474 5.372668 5.793216 5.212329 18 C 4.113125 4.576661 5.923571 6.427421 5.608014 19 O 4.232877 5.285854 6.497454 6.559662 5.201198 20 H 5.151316 5.858165 5.765840 5.389161 4.417291 21 H 4.744899 4.520373 5.167800 5.906323 5.774635 22 O 4.382095 4.540774 6.301968 7.113407 6.484057 23 O 5.065770 6.554208 7.086763 6.416552 4.444145 11 12 13 14 15 11 H 0.000000 12 H 2.463329 0.000000 13 H 4.664764 4.096287 0.000000 14 H 4.172566 4.838568 2.266571 0.000000 15 C 4.052436 4.804169 4.979959 4.763151 0.000000 16 C 4.655803 5.108175 4.061182 4.006025 1.497305 17 C 4.998314 4.771242 3.688944 4.384146 2.303683 18 C 4.690306 4.180348 4.465651 5.295053 2.272732 19 O 4.116695 4.242319 5.176309 5.479716 1.409148 20 H 5.112079 5.834684 4.186479 3.697232 2.267909 21 H 5.736088 5.217943 3.408599 4.490425 3.379221 22 O 5.241769 4.194356 4.982456 6.160955 3.403793 23 O 4.069393 5.343411 5.858676 5.242615 1.216735 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303742 1.497299 0.000000 19 O 2.356146 2.356137 1.409231 0.000000 20 H 1.090252 2.216529 3.379288 3.382663 0.000000 21 H 2.216490 1.090249 2.267896 3.382668 2.761424 22 O 3.504493 2.506901 1.216698 2.241631 4.564832 23 O 2.506895 3.504461 3.403846 2.241595 2.925548 21 22 23 21 H 0.000000 22 O 2.925588 0.000000 23 O 4.564785 4.446449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1097446 0.5038917 0.4413729 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 430.8050618533 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=899243. SCF Done: E(RAM1) = -0.942190273763E-01 A.U. after 12 cycles Convg = 0.2999D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.10D-04 Max=9.32D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.82D-07 Max=9.41D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.50 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 -0.000188584 -0.000005051 0.000019911 2 6 -0.000082954 -0.000041796 -0.000140655 3 6 -0.000365259 -0.000031711 0.000083657 4 6 -0.000122570 0.000017698 -0.000111256 5 6 0.000009918 0.000017756 -0.000067242 6 6 -0.000125318 -0.000026384 0.000038672 7 1 -0.000022974 -0.000021419 0.000009868 8 1 0.000164568 -0.000062995 -0.000032745 9 1 0.000240719 0.000102648 -0.000001009 10 1 -0.000001623 0.000022632 -0.000014971 11 1 -0.000013091 0.000026142 -0.000048348 12 1 -0.000021982 -0.000009496 0.000000570 13 1 -0.000055465 -0.000081352 0.000154714 14 1 -0.000127231 0.000092606 0.000256004 15 6 0.000087502 0.000000193 -0.000018783 16 6 0.000109244 0.000000240 -0.000031109 17 6 0.000106624 0.000000605 -0.000029160 18 6 0.000084084 0.000000147 -0.000016070 19 8 0.000095363 -0.000000400 -0.000012400 20 1 0.000010243 0.000000283 -0.000002993 21 1 0.000010002 -0.000000063 -0.000002817 22 8 0.000101193 -0.000000647 -0.000014084 23 8 0.000107594 0.000000366 -0.000019754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365259 RMS 0.000089994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 19.92762 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242596 1.408855 0.788773 2 6 0 -2.977714 0.758353 -0.321946 3 6 0 -3.076561 -0.758085 -0.246378 4 6 0 -2.201364 -1.408629 0.757659 5 6 0 -1.502512 -0.723626 1.676413 6 6 0 -1.551669 0.723673 1.713300 7 1 0 -2.286644 2.508971 0.803739 8 1 0 -4.016431 1.188487 -0.364534 9 1 0 -4.139598 -1.047500 -0.010986 10 1 0 -2.177457 -2.508883 0.721299 11 1 0 -0.874902 -1.229203 2.425895 12 1 0 -1.004637 1.229195 2.523381 13 1 0 -2.474425 1.050175 -1.286118 14 1 0 -2.847659 -1.189825 -1.259581 15 6 0 1.906534 -1.136418 -0.503321 16 6 0 1.156106 -0.674411 -1.713830 17 6 0 1.154805 0.674265 -1.712976 18 6 0 1.904835 1.136318 -0.502248 19 8 0 2.349607 -0.000115 0.202496 20 1 0 0.716636 -1.380797 -2.418489 21 1 0 0.713822 1.380623 -2.416709 22 8 0 2.190523 2.223127 -0.035807 23 8 0 2.193063 -2.223311 -0.037473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482311 0.000000 3 C 2.542177 1.521534 0.000000 4 C 2.817958 2.542455 1.482319 0.000000 5 C 2.425511 2.892390 2.485144 1.342286 0.000000 6 C 1.342239 2.485364 2.891581 2.425297 1.448603 7 H 1.101099 2.193036 3.521416 3.918799 3.438911 8 H 2.127244 1.125061 2.164823 3.361369 3.760509 9 H 3.204982 2.169740 1.126595 2.116124 3.147448 10 H 3.918860 3.521875 2.193189 1.101113 2.134229 11 H 3.392655 3.990342 3.494324 2.138856 1.100557 12 H 2.138618 3.494368 3.989200 3.392351 2.186034 13 H 2.118387 1.126094 2.171044 3.208942 3.587140 14 H 3.363776 2.165980 1.124889 2.129514 3.262946 15 C 5.036189 5.242035 5.004038 4.305693 4.067337 16 C 4.706824 4.591146 4.480613 4.233195 4.308645 17 C 4.282605 4.361164 4.701809 4.659009 4.528067 18 C 4.352264 4.900475 5.335592 4.992494 4.451513 19 O 4.839137 5.406539 5.497209 4.796191 4.187448 20 H 5.179357 4.756015 4.415222 4.313168 4.703692 21 H 4.360770 4.289836 4.863272 5.133698 5.108194 22 O 4.582086 5.379415 6.055918 5.753947 5.025291 23 O 5.792270 5.975633 5.473525 4.539486 4.340937 6 7 8 9 10 6 C 0.000000 7 H 2.134192 0.000000 8 H 3.257069 2.469960 0.000000 9 H 3.578769 4.092151 2.267113 0.000000 10 H 3.438763 5.019718 4.269825 2.553797 0.000000 11 H 2.186214 4.312581 4.847775 4.077946 2.497974 12 H 1.100467 2.497706 4.172842 4.629722 4.312334 13 H 3.155089 2.555552 1.801730 2.966311 4.096926 14 H 3.765512 4.272367 2.797053 1.802318 2.472442 15 C 4.509159 5.707890 6.364429 6.066795 4.479099 16 C 4.586056 5.322087 5.660930 5.575245 4.517497 17 C 4.366556 4.641506 5.368836 5.821679 5.211727 18 C 4.126300 4.599813 5.923097 6.445585 5.608000 19 O 4.245745 5.305830 6.500825 6.576653 5.201670 20 H 5.161946 5.876457 5.763842 5.430485 4.416630 21 H 4.756154 4.543925 5.159809 5.936242 5.773633 22 O 4.394512 4.564161 6.301175 7.125169 6.484163 23 O 5.076706 6.570382 7.092613 6.440950 4.445079 11 12 13 14 15 11 H 0.000000 12 H 2.463748 0.000000 13 H 4.640375 4.087126 0.000000 14 H 4.180437 4.853780 2.271037 0.000000 15 C 4.040458 4.819955 4.958503 4.814263 0.000000 16 C 4.644363 5.123133 4.042015 4.062281 1.497306 17 C 4.987300 4.787261 3.673531 4.438482 2.303679 18 C 4.679386 4.198582 4.449695 5.345156 2.272737 19 O 4.105072 4.260125 5.156584 5.528530 1.409140 20 H 5.101375 5.847813 4.168304 3.752831 2.267916 21 H 5.725910 5.232640 3.398874 4.542058 3.379218 22 O 5.232149 4.212647 4.969992 6.207184 3.403786 23 O 4.058182 5.357524 5.836118 5.288716 1.216738 16 17 18 19 20 16 C 0.000000 17 C 1.348677 0.000000 18 C 2.303751 1.497298 0.000000 19 O 2.356146 2.356135 1.409243 0.000000 20 H 1.090256 2.216533 3.379299 3.382667 0.000000 21 H 2.216488 1.090251 2.267898 3.382671 2.761422 22 O 3.504498 2.506906 1.216691 2.241629 4.564842 23 O 2.506900 3.504460 3.403851 2.241583 2.925561 21 22 23 21 H 0.000000 22 O 2.925603 0.000000 23 O 4.564785 4.446439 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1105218 0.5015696 0.4395239 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 430.5708795939 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=899243. SCF Done: E(RAM1) = -0.942654399348E-01 A.U. after 12 cycles Convg = 0.3232D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.10D-04 Max=9.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.17D-06 Max=4.93D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.83D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.07D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=8.09D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.52 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 -0.000195640 -0.000005564 0.000009475 2 6 -0.000073900 -0.000046039 -0.000166326 3 6 -0.000383881 -0.000027710 0.000082330 4 6 -0.000125625 0.000018459 -0.000124463 5 6 0.000018960 0.000022396 -0.000072756 6 6 -0.000127756 -0.000031328 0.000043303 7 1 -0.000024365 -0.000025057 0.000009690 8 1 0.000195778 -0.000077356 -0.000032039 9 1 0.000272869 0.000111998 -0.000012278 10 1 -0.000001117 0.000026025 -0.000016773 11 1 -0.000014452 0.000029162 -0.000052265 12 1 -0.000025032 -0.000012281 -0.000001127 13 1 -0.000070758 -0.000091937 0.000183167 14 1 -0.000130536 0.000107866 0.000287060 15 6 0.000084618 0.000000220 -0.000017850 16 6 0.000103141 0.000000548 -0.000028395 17 6 0.000100310 0.000000790 -0.000026146 18 6 0.000080994 0.000000280 -0.000014665 19 8 0.000093904 -0.000000452 -0.000012125 20 1 0.000009586 0.000000235 -0.000002800 21 1 0.000009238 0.000000026 -0.000002537 22 8 0.000098439 -0.000000542 -0.000012837 23 8 0.000105225 0.000000261 -0.000019642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383881 RMS 0.000097046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000458168 Current lowest Hessian eigenvalue = 0.0000013231 Pt104 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: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 20.18637 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252992 1.408743 0.792384 2 6 0 -2.977031 0.757189 -0.325191 3 6 0 -3.094601 -0.756980 -0.234720 4 6 0 -2.204043 -1.408536 0.755275 5 6 0 -1.501438 -0.723422 1.671196 6 6 0 -1.560122 0.723465 1.715490 7 1 0 -2.304195 2.508393 0.811961 8 1 0 -4.009744 1.198176 -0.391585 9 1 0 -4.155203 -1.030397 0.029402 10 1 0 -2.174160 -2.508361 0.713277 11 1 0 -0.863796 -1.228298 2.412617 12 1 0 -1.018799 1.228299 2.529791 13 1 0 -2.452166 1.033055 -1.282625 14 1 0 -2.896042 -1.199520 -1.249480 15 6 0 1.911753 -1.136406 -0.504410 16 6 0 1.162366 -0.674365 -1.715552 17 6 0 1.160894 0.674312 -1.714545 18 6 0 1.909828 1.136335 -0.503128 19 8 0 2.354010 -0.000134 0.201952 20 1 0 0.723607 -1.380729 -2.420682 21 1 0 0.720440 1.380688 -2.418595 22 8 0 2.195102 2.223114 -0.036382 23 8 0 2.197964 -2.223313 -0.038391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482474 0.000000 3 C 2.540395 1.521419 0.000000 4 C 2.817948 2.540724 1.482467 0.000000 5 C 2.425546 2.890527 2.484313 1.342366 0.000000 6 C 1.342311 2.484581 2.889578 2.425298 1.448754 7 H 1.101015 2.193750 3.518940 3.918618 3.439088 8 H 2.128920 1.124889 2.164423 3.372060 3.773487 9 H 3.185899 2.170090 1.126674 2.115871 3.135633 10 H 3.918696 3.519493 2.193910 1.101032 2.134519 11 H 3.392492 3.987920 3.493855 2.139049 1.100541 12 H 2.138779 3.493929 3.986578 3.392139 2.186170 13 H 2.118131 1.126173 2.171418 3.189979 3.565692 14 H 3.374280 2.165544 1.124725 2.131101 3.271382 15 C 5.050204 5.245763 5.027949 4.312845 4.068623 16 C 4.721627 4.595330 4.507933 4.239894 4.309098 17 C 4.298685 4.365729 4.727336 4.664875 4.528235 18 C 4.368252 4.904773 5.357331 4.998387 4.452316 19 O 4.853660 5.410307 5.518230 4.802667 4.188831 20 H 5.192792 4.759884 4.443670 4.319561 4.703865 21 H 4.376354 4.294459 4.888095 5.138659 5.107878 22 O 4.597346 5.383614 6.074640 5.759173 5.026162 23 O 5.804570 5.978814 5.495445 4.546584 4.342572 6 7 8 9 10 6 C 0.000000 7 H 2.134473 0.000000 8 H 3.265848 2.464567 0.000000 9 H 3.557157 4.069602 2.272647 0.000000 10 H 3.438920 5.019409 4.281180 2.564487 0.000000 11 H 2.186374 4.312737 4.862953 4.068445 2.498675 12 H 1.100443 2.498364 4.181040 4.603334 4.312449 13 H 3.143292 2.566283 1.802018 2.979863 4.074621 14 H 3.778042 4.283508 2.779436 1.802673 2.467102 15 C 4.521172 5.726396 6.366092 6.091318 4.478807 16 C 4.597600 5.341846 5.657740 5.607867 4.516100 17 C 4.378525 4.664110 5.362849 5.848783 5.210212 18 C 4.139237 4.622768 5.920945 6.462423 5.607353 19 O 4.258501 5.325758 6.502738 6.592502 5.201633 20 H 5.172134 5.894305 5.759565 5.470688 4.414782 21 H 4.766924 4.566906 5.149439 5.964723 5.771658 22 O 4.406780 4.587455 6.298951 7.135547 6.483772 23 O 5.087515 6.586469 7.096969 6.464548 4.445416 11 12 13 14 15 11 H 0.000000 12 H 2.464269 0.000000 13 H 4.614266 4.077644 0.000000 14 H 4.188294 4.868392 2.276514 0.000000 15 C 4.027550 4.835943 4.935176 4.865594 0.000000 16 C 4.631841 5.138146 4.020889 4.118700 1.497306 17 C 4.975213 4.803368 3.656425 4.492912 2.303674 18 C 4.667552 4.217097 4.432298 5.395336 2.272742 19 O 4.092639 4.278285 5.135249 5.577476 1.409132 20 H 5.089583 5.860903 4.148139 3.808728 2.267924 21 H 5.714650 5.247352 3.387728 4.593827 3.379215 22 O 5.221752 4.231318 4.956456 6.253462 3.403779 23 O 4.046216 5.371848 5.811691 5.335146 1.216741 16 17 18 19 20 16 C 0.000000 17 C 1.348678 0.000000 18 C 2.303759 1.497297 0.000000 19 O 2.356146 2.356134 1.409255 0.000000 20 H 1.090260 2.216538 3.379311 3.382672 0.000000 21 H 2.216487 1.090254 2.267899 3.382676 2.761419 22 O 3.504503 2.506912 1.216685 2.241626 4.564851 23 O 2.506905 3.504460 3.403857 2.241571 2.925574 21 22 23 21 H 0.000000 22 O 2.925620 0.000000 23 O 4.564787 4.446429 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1113980 0.4993822 0.4377765 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 430.3566403823 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=899243. SCF Done: E(RAM1) = -0.943124620848E-01 A.U. after 12 cycles Convg = 0.3027D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.09D-04 Max=9.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.08D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.27D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.68D-09 Max=2.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.53 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 -0.000193795 -0.000006012 0.000000778 2 6 -0.000070368 -0.000049826 -0.000175826 3 6 -0.000385911 -0.000023500 0.000080400 4 6 -0.000129442 0.000019056 -0.000127436 5 6 0.000021302 0.000024693 -0.000074331 6 6 -0.000125323 -0.000033953 0.000043372 7 1 -0.000024431 -0.000026945 0.000008950 8 1 0.000209372 -0.000085902 -0.000027083 9 1 0.000288330 0.000113093 -0.000024527 10 1 -0.000001492 0.000027682 -0.000017375 11 1 -0.000016220 0.000030912 -0.000053979 12 1 -0.000026139 -0.000013943 -0.000002714 13 1 -0.000082740 -0.000094601 0.000196478 14 1 -0.000124517 0.000117102 0.000301420 15 6 0.000081940 0.000000285 -0.000017076 16 6 0.000097489 0.000000868 -0.000025871 17 6 0.000094557 0.000001033 -0.000023368 18 6 0.000078189 0.000000401 -0.000013437 19 8 0.000092572 -0.000000495 -0.000012064 20 1 0.000008998 0.000000225 -0.000002585 21 1 0.000008570 0.000000094 -0.000002251 22 8 0.000095963 -0.000000468 -0.000011739 23 8 0.000103097 0.000000203 -0.000019735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385911 RMS 0.000099507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 20.44519 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263351 1.408602 0.795800 2 6 0 -2.976371 0.755801 -0.328356 3 6 0 -3.112557 -0.755694 -0.222865 4 6 0 -2.206961 -1.408431 0.752861 5 6 0 -1.500449 -0.723177 1.665803 6 6 0 -1.568597 0.723222 1.717535 7 1 0 -2.321752 2.507703 0.819887 8 1 0 -4.002576 1.207154 -0.418293 9 1 0 -4.169863 -1.012735 0.069557 10 1 0 -2.171267 -2.507752 0.705116 11 1 0 -0.852760 -1.227214 2.399006 12 1 0 -1.032995 1.227247 2.536068 13 1 0 -2.430549 1.015325 -1.278655 14 1 0 -2.944306 -1.208568 -1.238324 15 6 0 1.917015 -1.136387 -0.505499 16 6 0 1.168530 -0.674297 -1.717179 17 6 0 1.166876 0.674381 -1.715997 18 6 0 1.914848 1.136359 -0.503969 19 8 0 2.358527 -0.000156 0.201379 20 1 0 0.730403 -1.380629 -2.422741 21 1 0 0.726868 1.380785 -2.420303 22 8 0 2.199751 2.223103 -0.036929 23 8 0 2.202965 -2.223314 -0.039358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482657 0.000000 3 C 2.538308 1.521280 0.000000 4 C 2.817925 2.538686 1.482637 0.000000 5 C 2.425573 2.888319 2.483347 1.342458 0.000000 6 C 1.342396 2.483658 2.887240 2.425293 1.448926 7 H 1.100915 2.194572 3.516030 3.918390 3.439287 8 H 2.130612 1.124680 2.164047 3.381882 3.785534 9 H 3.166242 2.170364 1.126710 2.115766 3.123718 10 H 3.918486 3.516680 2.194740 1.100935 2.134859 11 H 3.392280 3.985044 3.493311 2.139273 1.100519 12 H 2.138972 3.493407 3.983509 3.391876 2.186327 13 H 2.118014 1.126207 2.171713 3.170433 3.543629 14 H 3.383924 2.165137 1.124527 2.132708 3.279372 15 C 5.064169 5.249475 5.051871 4.320261 4.069933 16 C 4.736174 4.599371 4.535119 4.246645 4.309340 17 C 4.314472 4.370203 4.752695 4.670776 4.528175 18 C 4.384160 4.909143 5.379004 5.004487 4.453093 19 O 4.868233 5.414169 5.539276 4.809475 4.190346 20 H 5.205898 4.763502 4.471950 4.325890 4.703736 21 H 4.391526 4.298933 4.912683 5.143544 5.107236 22 O 4.612606 5.387963 6.093309 5.764627 5.027061 23 O 5.816896 5.981987 5.517459 4.554019 4.344337 6 7 8 9 10 6 C 0.000000 7 H 2.134804 0.000000 8 H 3.274173 2.459612 0.000000 9 H 3.534963 4.046232 2.279010 0.000000 10 H 3.439097 5.019024 4.291418 2.575538 0.000000 11 H 2.186556 4.312906 4.876952 4.059003 2.499500 12 H 1.100412 2.499148 4.188922 4.576148 4.312570 13 H 3.131364 2.577384 1.802302 2.992644 4.051499 14 H 3.789656 4.293539 2.761901 1.803023 2.462200 15 C 4.533158 5.744840 6.367209 6.115232 4.478870 16 C 4.608925 5.361334 5.653964 5.639628 4.514789 17 C 4.390256 4.686396 5.356410 5.874976 5.208739 18 C 4.152126 4.645639 5.918468 6.478521 5.606939 19 O 4.271336 5.345739 6.504247 6.607766 5.202002 20 H 5.182034 5.911803 5.754609 5.509945 4.412888 21 H 4.777369 4.589429 5.138661 5.992187 5.769588 22 O 4.419077 4.610762 6.296543 7.145206 6.483627 23 O 5.098375 6.602567 7.100735 6.487703 4.446240 11 12 13 14 15 11 H 0.000000 12 H 2.464883 0.000000 13 H 4.587329 4.068191 0.000000 14 H 4.195841 4.881838 2.282821 0.000000 15 C 4.014481 4.851851 4.912122 4.916776 0.000000 16 C 4.618909 5.152931 4.000062 4.174945 1.497307 17 C 4.962685 4.819248 3.639915 4.547031 2.303670 18 C 4.655470 4.235548 4.415570 5.445120 2.272748 19 O 4.080148 4.296477 5.114386 5.626104 1.409124 20 H 5.077321 5.873702 4.128092 3.864703 2.267933 21 H 5.702861 5.261778 3.377306 4.645356 3.379213 22 O 5.211170 4.250023 4.943712 6.299288 3.403773 23 O 4.034264 5.386151 5.787408 5.381601 1.216744 16 17 18 19 20 16 C 0.000000 17 C 1.348679 0.000000 18 C 2.303768 1.497296 0.000000 19 O 2.356146 2.356133 1.409267 0.000000 20 H 1.090264 2.216542 3.379323 3.382676 0.000000 21 H 2.216486 1.090258 2.267902 3.382681 2.761417 22 O 3.504509 2.506918 1.216679 2.241624 4.564861 23 O 2.506909 3.504459 3.403863 2.241559 2.925589 21 22 23 21 H 0.000000 22 O 2.925638 0.000000 23 O 4.564788 4.446418 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1123800 0.4972044 0.4360315 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 430.1478792997 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=899243. SCF Done: E(RAM1) = -0.943576809507E-01 A.U. after 12 cycles Convg = 0.2948D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.08D-04 Max=9.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=1.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.85D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.08D-07 Max=8.80D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=1.04D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=2.36D-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 -0.000181393 -0.000006212 -0.000005451 2 6 -0.000075424 -0.000052959 -0.000167425 3 6 -0.000368718 -0.000021075 0.000075028 4 6 -0.000134164 0.000019604 -0.000119829 5 6 0.000015972 0.000024043 -0.000070774 6 6 -0.000116275 -0.000033896 0.000037962 7 1 -0.000022790 -0.000026812 0.000007657 8 1 0.000203434 -0.000087536 -0.000018736 9 1 0.000287416 0.000106268 -0.000036726 10 1 -0.000002881 0.000027413 -0.000016546 11 1 -0.000018733 0.000031356 -0.000053411 12 1 -0.000024638 -0.000014052 -0.000003904 13 1 -0.000089830 -0.000089151 0.000192986 14 1 -0.000110304 0.000119945 0.000299131 15 6 0.000079275 0.000000373 -0.000016356 16 6 0.000092054 0.000001213 -0.000023450 17 6 0.000089206 0.000001323 -0.000020772 18 6 0.000075540 0.000000516 -0.000012316 19 8 0.000091216 -0.000000523 -0.000012107 20 1 0.000008444 0.000000241 -0.000002352 21 1 0.000007985 0.000000149 -0.000001972 22 8 0.000093606 -0.000000413 -0.000010724 23 8 0.000101001 0.000000182 -0.000019914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368718 RMS 0.000096715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 20.70400 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273836 1.408437 0.798949 2 6 0 -2.976806 0.754248 -0.330968 3 6 0 -3.130682 -0.754305 -0.210916 4 6 0 -2.210726 -1.408329 0.750689 5 6 0 -1.499992 -0.722903 1.660365 6 6 0 -1.577055 0.722960 1.719216 7 1 0 -2.339113 2.506939 0.827235 8 1 0 -3.996360 1.215083 -0.442787 9 1 0 -4.183940 -0.995325 0.108463 10 1 0 -2.169693 -2.507098 0.697373 11 1 0 -0.842456 -1.226008 2.385356 12 1 0 -1.046648 1.226105 2.541613 13 1 0 -2.411883 0.997767 -1.274292 14 1 0 -2.991666 -1.216657 -1.226276 15 6 0 1.922667 -1.136358 -0.506657 16 6 0 1.174994 -0.674196 -1.718811 17 6 0 1.173153 0.674483 -1.717425 18 6 0 1.920238 1.136394 -0.504826 19 8 0 2.363468 -0.000180 0.200735 20 1 0 0.737453 -1.380482 -2.424789 21 1 0 0.733541 1.380928 -2.421944 22 8 0 2.204791 2.223092 -0.037484 23 8 0 2.208405 -2.223313 -0.040444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482849 0.000000 3 C 2.536033 1.521125 0.000000 4 C 2.817886 2.536454 1.482819 0.000000 5 C 2.425589 2.885890 2.482304 1.342558 0.000000 6 C 1.342488 2.482647 2.884697 2.425279 1.449111 7 H 1.100803 2.195453 3.512841 3.918120 3.439493 8 H 2.132225 1.124440 2.163712 3.390452 3.796168 9 H 3.146957 2.170548 1.126697 2.115798 3.112265 10 H 3.918236 3.513587 2.195626 1.100827 2.135229 11 H 3.392025 3.981868 3.492722 2.139518 1.100490 12 H 2.139186 3.492833 3.980156 3.391567 2.186493 13 H 2.118026 1.126188 2.171911 3.151240 3.521998 14 H 3.392334 2.164778 1.124300 2.134244 3.286576 15 C 5.078506 5.254531 5.076393 4.328952 4.072042 16 C 4.750884 4.604780 4.562785 4.254466 4.310076 17 C 4.330422 4.376160 4.778493 4.677641 4.528560 18 C 4.400464 4.915007 5.401196 5.011665 4.454549 19 O 4.883303 5.419445 5.560921 4.817528 4.192752 20 H 5.219043 4.768320 4.500644 4.333151 4.703940 21 H 4.406724 4.304832 4.937619 5.149200 5.106860 22 O 4.628324 5.393754 6.112466 5.771068 5.028618 23 O 5.829637 5.986375 5.540117 4.562763 4.346974 6 7 8 9 10 6 C 0.000000 7 H 2.135167 0.000000 8 H 3.281688 2.455263 0.000000 9 H 3.513243 4.023167 2.285818 0.000000 10 H 3.439282 5.018579 4.300152 2.586400 0.000000 11 H 2.186745 4.313074 4.889215 4.050058 2.500407 12 H 1.100375 2.500019 4.196137 4.549459 4.312686 13 H 3.119863 2.588303 1.802553 3.004099 4.028672 14 H 3.799889 4.302081 2.745291 1.803340 2.457906 15 C 4.545287 5.763302 6.369321 6.139130 4.480628 16 C 4.620157 5.380606 5.651594 5.670999 4.514910 17 C 4.401874 4.708418 5.351712 5.900896 5.208486 18 C 4.165134 4.668495 5.917446 6.494716 5.607838 19 O 4.284441 5.365856 6.506796 6.623245 5.203925 20 H 5.191743 5.928993 5.751024 5.548497 4.412330 21 H 4.787586 4.611536 5.129964 6.019232 5.768505 22 O 4.431563 4.634153 6.295604 7.155096 6.484661 23 O 5.109465 6.618766 7.105178 6.510930 4.448893 11 12 13 14 15 11 H 0.000000 12 H 2.465557 0.000000 13 H 4.560844 4.059205 0.000000 14 H 4.202746 4.893585 2.289569 0.000000 15 C 4.002210 4.867239 4.892043 4.967390 0.000000 16 C 4.606386 5.167016 3.982304 4.230592 1.497307 17 C 4.950491 4.834378 3.626756 4.600364 2.303666 18 C 4.643982 4.253381 4.402109 5.494009 2.272754 19 O 4.068559 4.314206 5.096624 5.673943 1.409117 20 H 5.065320 5.885785 4.110721 3.920408 2.267942 21 H 5.691222 5.275409 3.370105 4.696194 3.379212 22 O 5.201169 4.268206 4.934044 6.344152 3.403766 23 O 4.023292 5.400081 5.765830 5.427733 1.216746 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303776 1.497296 0.000000 19 O 2.356146 2.356132 1.409279 0.000000 20 H 1.090269 2.216546 3.379334 3.382681 0.000000 21 H 2.216486 1.090261 2.267904 3.382686 2.761414 22 O 3.504514 2.506925 1.216672 2.241621 4.564871 23 O 2.506914 3.504459 3.403868 2.241547 2.925605 21 22 23 21 H 0.000000 22 O 2.925656 0.000000 23 O 4.564791 4.446407 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1134716 0.4948885 0.4341706 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 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 429.9267809144 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=899243. SCF Done: E(RAM1) = -0.943984667717E-01 A.U. after 12 cycles Convg = 0.3142D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.08D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.82D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.87D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.86D-07 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.09D-07 Max=9.58D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=2.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.55 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 -0.000157907 -0.000006083 -0.000007209 2 6 -0.000089003 -0.000054598 -0.000139420 3 6 -0.000330609 -0.000021703 0.000066256 4 6 -0.000137544 0.000020101 -0.000101054 5 6 0.000003004 0.000019427 -0.000062190 6 6 -0.000100282 -0.000030280 0.000026677 7 1 -0.000019314 -0.000024003 0.000006026 8 1 0.000174473 -0.000079797 -0.000009037 9 1 0.000266483 0.000091391 -0.000045860 10 1 -0.000005063 0.000024656 -0.000014125 11 1 -0.000021554 0.000029966 -0.000050107 12 1 -0.000020086 -0.000012033 -0.000004143 13 1 -0.000088200 -0.000075306 0.000169292 14 1 -0.000089366 0.000114160 0.000276778 15 6 0.000076426 0.000000484 -0.000015578 16 6 0.000086627 0.000001586 -0.000021048 17 6 0.000084134 0.000001651 -0.000018329 18 6 0.000072923 0.000000620 -0.000011244 19 8 0.000089643 -0.000000537 -0.000012125 20 1 0.000007894 0.000000278 -0.000002098 21 1 0.000007470 0.000000197 -0.000001706 22 8 0.000091222 -0.000000360 -0.000009732 23 8 0.000098630 0.000000182 -0.000020024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330609 RMS 0.000087898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25865 NET REACTION COORDINATE UP TO THIS POINT = 20.96265 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001456 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 RxCoord 1 -0.04289 -20.96265 2 -0.04285 -20.70400 3 -0.04281 -20.44519 4 -0.04276 -20.18637 5 -0.04271 -19.92762 6 -0.04267 -19.66899 7 -0.04263 -19.41051 8 -0.04259 -19.15208 9 -0.04255 -18.89359 10 -0.04251 -18.63497 11 -0.04247 -18.37626 12 -0.04243 -18.11749 13 -0.04238 -17.85869 14 -0.04234 -17.59987 15 -0.04229 -17.34106 16 -0.04224 -17.08224 17 -0.04218 -16.82341 18 -0.04212 -16.56459 19 -0.04206 -16.30577 20 -0.04200 -16.04694 21 -0.04193 -15.78812 22 -0.04186 -15.52929 23 -0.04178 -15.27046 24 -0.04170 -15.01163 25 -0.04161 -14.75280 26 -0.04152 -14.49397 27 -0.04142 -14.23513 28 -0.04131 -13.97629 29 -0.04120 -13.71746 30 -0.04107 -13.45862 31 -0.04095 -13.19978 32 -0.04081 -12.94093 33 -0.04066 -12.68209 34 -0.04050 -12.42325 35 -0.04034 -12.16441 36 -0.04016 -11.90556 37 -0.03997 -11.64672 38 -0.03977 -11.38788 39 -0.03956 -11.12903 40 -0.03933 -10.87019 41 -0.03910 -10.61134 42 -0.03885 -10.35250 43 -0.03858 -10.09366 44 -0.03831 -9.83482 45 -0.03801 -9.57597 46 -0.03771 -9.31713 47 -0.03739 -9.05829 48 -0.03705 -8.79945 49 -0.03670 -8.54061 50 -0.03633 -8.28177 51 -0.03594 -8.02294 52 -0.03554 -7.76410 53 -0.03512 -7.50527 54 -0.03468 -7.24644 55 -0.03422 -6.98760 56 -0.03374 -6.72878 57 -0.03324 -6.46995 58 -0.03271 -6.21113 59 -0.03216 -5.95230 60 -0.03158 -5.69348 61 -0.03096 -5.43466 62 -0.03032 -5.17584 63 -0.02963 -4.91703 64 -0.02889 -4.65821 65 -0.02811 -4.39939 66 -0.02727 -4.14058 67 -0.02636 -3.88176 68 -0.02537 -3.62295 69 -0.02428 -3.36413 70 -0.02309 -3.10532 71 -0.02176 -2.84650 72 -0.02030 -2.58768 73 -0.01866 -2.32886 74 -0.01684 -2.07005 75 -0.01482 -1.81126 76 -0.01259 -1.55249 77 -0.01017 -1.29374 78 -0.00760 -1.03500 79 -0.00500 -0.77628 80 -0.00258 -0.51755 81 -0.00074 -0.25882 82 0.00000 0.00000 83 -0.00088 0.25887 84 -0.00360 0.51766 85 -0.00797 0.77645 86 -0.01365 1.03525 87 -0.02032 1.29405 88 -0.02773 1.55285 89 -0.03573 1.81165 90 -0.04416 2.07047 91 -0.05290 2.32929 92 -0.06179 2.58811 93 -0.07061 2.84693 94 -0.07912 3.10576 95 -0.08700 3.36457 96 -0.09390 3.62334 97 -0.09945 3.88197 98 -0.10338 4.14006 99 -0.10566 4.39600 100 -0.10678 4.64833 101 -0.10738 4.90174 102 -0.10779 5.15863 103 -0.10811 5.41685 104 -0.10835 5.67558 105 -0.10852 5.93439 106 -0.10863 6.19314 107 -0.10865 6.32221 108 -0.10866 6.38683 -------------------------------------------------------------------------- Total number of points: 107 Total number of gradient calculations: 111 Total number of Hessian calculations: 108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273836 1.408437 0.798949 2 6 0 -2.976806 0.754248 -0.330968 3 6 0 -3.130682 -0.754305 -0.210916 4 6 0 -2.210726 -1.408329 0.750689 5 6 0 -1.499992 -0.722903 1.660365 6 6 0 -1.577055 0.722960 1.719216 7 1 0 -2.339113 2.506939 0.827235 8 1 0 -3.996360 1.215083 -0.442787 9 1 0 -4.183940 -0.995325 0.108463 10 1 0 -2.169693 -2.507098 0.697373 11 1 0 -0.842456 -1.226008 2.385356 12 1 0 -1.046648 1.226105 2.541613 13 1 0 -2.411883 0.997767 -1.274292 14 1 0 -2.991666 -1.216657 -1.226276 15 6 0 1.922667 -1.136358 -0.506657 16 6 0 1.174994 -0.674196 -1.718811 17 6 0 1.173153 0.674483 -1.717425 18 6 0 1.920238 1.136394 -0.504826 19 8 0 2.363468 -0.000180 0.200735 20 1 0 0.737453 -1.380482 -2.424789 21 1 0 0.733541 1.380928 -2.421944 22 8 0 2.204791 2.223092 -0.037484 23 8 0 2.208405 -2.223313 -0.040444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482849 0.000000 3 C 2.536033 1.521125 0.000000 4 C 2.817886 2.536454 1.482819 0.000000 5 C 2.425589 2.885890 2.482304 1.342558 0.000000 6 C 1.342488 2.482647 2.884697 2.425279 1.449111 7 H 1.100803 2.195453 3.512841 3.918120 3.439493 8 H 2.132225 1.124440 2.163712 3.390452 3.796168 9 H 3.146957 2.170548 1.126697 2.115798 3.112265 10 H 3.918236 3.513587 2.195626 1.100827 2.135229 11 H 3.392025 3.981868 3.492722 2.139518 1.100490 12 H 2.139186 3.492833 3.980156 3.391567 2.186493 13 H 2.118026 1.126188 2.171911 3.151240 3.521998 14 H 3.392334 2.164778 1.124300 2.134244 3.286576 15 C 5.078506 5.254531 5.076393 4.328952 4.072042 16 C 4.750884 4.604780 4.562785 4.254466 4.310076 17 C 4.330422 4.376160 4.778493 4.677641 4.528560 18 C 4.400464 4.915007 5.401196 5.011665 4.454549 19 O 4.883303 5.419445 5.560921 4.817528 4.192752 20 H 5.219043 4.768320 4.500644 4.333151 4.703940 21 H 4.406724 4.304832 4.937619 5.149200 5.106860 22 O 4.628324 5.393754 6.112466 5.771068 5.028618 23 O 5.829637 5.986375 5.540117 4.562763 4.346974 6 7 8 9 10 6 C 0.000000 7 H 2.135167 0.000000 8 H 3.281688 2.455263 0.000000 9 H 3.513243 4.023167 2.285818 0.000000 10 H 3.439282 5.018579 4.300152 2.586400 0.000000 11 H 2.186745 4.313074 4.889215 4.050058 2.500407 12 H 1.100375 2.500019 4.196137 4.549459 4.312686 13 H 3.119863 2.588303 1.802553 3.004099 4.028672 14 H 3.799889 4.302081 2.745291 1.803340 2.457906 15 C 4.545287 5.763302 6.369321 6.139130 4.480628 16 C 4.620157 5.380606 5.651594 5.670999 4.514910 17 C 4.401874 4.708418 5.351712 5.900896 5.208486 18 C 4.165134 4.668495 5.917446 6.494716 5.607838 19 O 4.284441 5.365856 6.506796 6.623245 5.203925 20 H 5.191743 5.928993 5.751024 5.548497 4.412330 21 H 4.787586 4.611536 5.129964 6.019232 5.768505 22 O 4.431563 4.634153 6.295604 7.155096 6.484661 23 O 5.109465 6.618766 7.105178 6.510930 4.448893 11 12 13 14 15 11 H 0.000000 12 H 2.465557 0.000000 13 H 4.560844 4.059205 0.000000 14 H 4.202746 4.893585 2.289569 0.000000 15 C 4.002210 4.867239 4.892043 4.967390 0.000000 16 C 4.606386 5.167016 3.982304 4.230592 1.497307 17 C 4.950491 4.834378 3.626756 4.600364 2.303666 18 C 4.643982 4.253381 4.402109 5.494009 2.272754 19 O 4.068559 4.314206 5.096624 5.673943 1.409117 20 H 5.065320 5.885785 4.110721 3.920408 2.267942 21 H 5.691222 5.275409 3.370105 4.696194 3.379212 22 O 5.201169 4.268206 4.934044 6.344152 3.403766 23 O 4.023292 5.400081 5.765830 5.427733 1.216746 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303776 1.497296 0.000000 19 O 2.356146 2.356132 1.409279 0.000000 20 H 1.090269 2.216546 3.379334 3.382681 0.000000 21 H 2.216486 1.090261 2.267904 3.382686 2.761414 22 O 3.504514 2.506925 1.216672 2.241621 4.564871 23 O 2.506914 3.504459 3.403868 2.241547 2.925605 21 22 23 21 H 0.000000 22 O 2.925656 0.000000 23 O 4.564791 4.446407 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1134716 0.4948885 0.4341706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55767 -1.46066 -1.42600 -1.39092 -1.27772 Alpha occ. eigenvalues -- -1.16466 -1.16409 -0.98735 -0.88477 -0.84741 Alpha occ. eigenvalues -- -0.83795 -0.83639 -0.69103 -0.65227 -0.65056 Alpha occ. eigenvalues -- -0.64353 -0.62037 -0.60969 -0.57691 -0.57058 Alpha occ. eigenvalues -- -0.56576 -0.56058 -0.55618 -0.51871 -0.49718 Alpha occ. eigenvalues -- -0.47336 -0.46800 -0.44864 -0.43996 -0.43780 Alpha occ. eigenvalues -- -0.43666 -0.42586 -0.42361 -0.32816 Alpha virt. eigenvalues -- -0.05548 0.01029 0.03858 0.03890 0.04808 Alpha virt. eigenvalues -- 0.06672 0.07667 0.08500 0.12293 0.12899 Alpha virt. eigenvalues -- 0.13367 0.13637 0.13690 0.13924 0.15157 Alpha virt. eigenvalues -- 0.15599 0.15735 0.16644 0.16963 0.17302 Alpha virt. eigenvalues -- 0.18038 0.18625 0.18652 0.20808 0.20901 Alpha virt. eigenvalues -- 0.21139 0.21388 0.22029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162188 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127368 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130059 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162252 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140460 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138068 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.874145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.910723 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908575 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874383 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864714 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865232 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.923181 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.918619 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684462 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150694 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151412 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684397 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.252103 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810636 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810820 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.227399 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228114 Mulliken atomic charges: 1 1 C -0.162188 2 C -0.127368 3 C -0.130059 4 C -0.162252 5 C -0.140460 6 C -0.138068 7 H 0.125855 8 H 0.089277 9 H 0.091425 10 H 0.125617 11 H 0.135286 12 H 0.134768 13 H 0.076819 14 H 0.081381 15 C 0.315538 16 C -0.150694 17 C -0.151412 18 C 0.315603 19 O -0.252103 20 H 0.189364 21 H 0.189180 22 O -0.227399 23 O -0.228114 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036333 2 C 0.038729 3 C 0.042748 4 C -0.036635 5 C -0.005173 6 C -0.003300 15 C 0.315538 16 C 0.038670 17 C 0.037769 18 C 0.315603 19 O -0.252103 22 O -0.227399 23 O -0.228114 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.117055 2 C -0.035563 3 C -0.044402 4 C -0.114031 5 C -0.122500 6 C -0.116542 7 H 0.105587 8 H 0.037013 9 H 0.036355 10 H 0.105047 11 H 0.119401 12 H 0.118963 13 H 0.014586 14 H 0.027002 15 C 1.099014 16 C -0.217877 17 C -0.219839 18 C 1.099752 19 O -0.830813 20 H 0.196285 21 H 0.196809 22 O -0.668373 23 O -0.668804 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011468 2 C 0.016036 3 C 0.018955 4 C -0.008983 5 C -0.003099 6 C 0.002421 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.099014 16 C -0.021592 17 C -0.023030 18 C 1.099752 19 O -0.830813 20 H 0.000000 21 H 0.000000 22 O -0.668373 23 O -0.668804 Sum of APT charges= 0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6930 Y= -0.0017 Z= -4.0136 Tot= 4.8333 N-N= 4.299267809144D+02 E-N=-7.628158655893D+02 KE=-4.636451722084D+01 Exact polarizability: 54.760 -0.365 132.892 31.039 0.404 74.988 Approx polarizability: 40.159 -0.502 113.536 25.777 0.384 58.528 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157907 -0.000006083 -0.000007209 2 6 -0.000089003 -0.000054598 -0.000139420 3 6 -0.000330609 -0.000021703 0.000066256 4 6 -0.000137544 0.000020101 -0.000101054 5 6 0.000003004 0.000019427 -0.000062190 6 6 -0.000100282 -0.000030280 0.000026677 7 1 -0.000019314 -0.000024003 0.000006026 8 1 0.000174473 -0.000079797 -0.000009037 9 1 0.000266483 0.000091391 -0.000045860 10 1 -0.000005063 0.000024656 -0.000014125 11 1 -0.000021554 0.000029966 -0.000050107 12 1 -0.000020086 -0.000012033 -0.000004143 13 1 -0.000088200 -0.000075306 0.000169292 14 1 -0.000089366 0.000114160 0.000276778 15 6 0.000076426 0.000000484 -0.000015578 16 6 0.000086627 0.000001586 -0.000021048 17 6 0.000084134 0.000001651 -0.000018329 18 6 0.000072923 0.000000620 -0.000011244 19 8 0.000089643 -0.000000537 -0.000012125 20 1 0.000007894 0.000000278 -0.000002098 21 1 0.000007470 0.000000197 -0.000001706 22 8 0.000091222 -0.000000360 -0.000009732 23 8 0.000098630 0.000000182 -0.000020024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330609 RMS 0.000087898 This type of calculation cannot be archived. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 11 minutes 5.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 14:40:01 2012.