Entering Link 1 = C:\G09W\l1.exe PID= 1092. 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 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\PART_2\DIELS_ALDER_EXO_IRC .chk ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ----------------------- DIELS_ALDER_EXO_OPT_FRE ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.30662 0.69814 -0.66357 C 1.37069 1.3554 0.13408 C 1.37047 -1.35558 0.13441 C 2.30647 -0.69864 -0.66346 H 2.91507 1.25429 -1.39115 H 2.91482 -1.25504 -1.39093 H 1.21151 -2.44138 0.03101 H 1.21175 2.44119 0.03047 C 0.96565 -0.76095 1.43899 H -0.04528 -1.14557 1.74478 H 1.69238 -1.13065 2.2158 C 0.96605 0.76112 1.43889 H -0.04454 1.14633 1.74505 H 1.69334 1.13052 2.21532 O -2.07725 0.00015 0.27391 C -0.29215 -0.70511 -1.09986 C -0.292 0.70502 -1.09989 H 0.066 -1.34708 -1.90811 H 0.06622 1.34688 -1.90826 C -1.42494 1.13991 -0.23847 O -1.88561 2.21892 0.09802 C -1.42517 -1.13975 -0.23844 O -1.88605 -2.21867 0.09806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 2.306619 0.698137 -0.663573 2 6 0 1.370688 1.355397 0.134084 3 6 0 1.370467 -1.355576 0.134408 4 6 0 2.306468 -0.698640 -0.663465 5 1 0 2.915071 1.254291 -1.391149 6 1 0 2.914817 -1.255043 -1.390925 7 1 0 1.211508 -2.441376 0.031011 8 1 0 1.211749 2.441190 0.030469 9 6 0 0.965647 -0.760953 1.438990 10 1 0 -0.045282 -1.145571 1.744782 11 1 0 1.692381 -1.130646 2.215798 12 6 0 0.966047 0.761122 1.438890 13 1 0 -0.044543 1.146332 1.745048 14 1 0 1.693340 1.130517 2.215321 15 8 0 -2.077247 0.000150 0.273914 16 6 0 -0.292151 -0.705105 -1.099856 17 6 0 -0.292003 0.705021 -1.099892 18 1 0 0.066005 -1.347078 -1.908113 19 1 0 0.066218 1.346881 -1.908260 20 6 0 -1.424943 1.139906 -0.238468 21 8 0 -1.885607 2.218919 0.098020 22 6 0 -1.425172 -1.139755 -0.238440 23 8 0 -1.886054 -2.218673 0.098060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394351 0.000000 3 C 2.393927 2.710973 0.000000 4 C 1.396777 2.393916 1.394368 0.000000 5 H 1.099494 2.172942 3.394779 2.171143 0.000000 6 H 2.171141 3.394758 2.172962 1.099487 2.509333 7 H 3.396801 3.801506 1.102234 2.172179 4.310756 8 H 2.172250 1.102245 3.801503 3.396835 2.516154 9 C 2.889277 2.519082 1.489762 2.494394 3.983861 10 H 3.838082 3.294565 2.154473 3.395604 4.935290 11 H 3.465907 3.258440 2.118114 2.975548 4.493658 12 C 2.494284 1.489771 2.519055 2.889209 3.471459 13 H 3.395630 2.154482 3.294838 3.838243 4.313549 14 H 2.975080 2.118071 3.258083 3.465422 3.809800 15 O 4.536998 3.707358 3.707316 4.536953 5.410041 16 C 2.985470 2.921182 2.170441 2.635014 3.769662 17 C 2.635006 2.170305 2.921192 2.985429 3.266780 18 H 3.279045 3.629895 2.423548 2.643728 3.892499 19 H 2.643768 2.423403 3.629991 3.279084 2.896885 20 C 3.781591 2.828566 3.765738 4.181424 4.491935 21 O 4.524109 3.369039 4.835324 5.163865 5.118070 22 C 4.181489 3.765819 2.828638 3.781583 5.088998 23 O 5.163949 4.835456 3.369152 4.524120 6.109830 6 7 8 9 10 6 H 0.000000 7 H 2.516058 0.000000 8 H 4.310793 4.882566 0.000000 9 C 3.471572 2.206054 3.506881 0.000000 10 H 4.313563 2.489105 4.169394 1.124019 0.000000 11 H 3.810285 2.592788 4.214817 1.126164 1.800431 12 C 3.983777 3.506903 2.206048 1.522075 2.179871 13 H 4.935457 4.169800 2.488918 2.179883 2.291903 14 H 4.493096 4.214475 2.592947 2.170227 2.902549 15 O 5.409982 4.103165 4.103101 3.346026 2.757718 16 C 3.266771 2.560172 3.665859 2.833887 2.889103 17 C 3.769648 3.665965 2.559935 3.190092 3.402607 18 H 2.896840 2.503970 4.407018 3.515110 3.660141 19 H 3.892578 4.407193 2.503681 4.056602 4.423739 20 C 5.088954 4.455230 2.952594 3.484545 3.325680 21 O 6.109782 5.595977 3.106055 4.336760 4.173537 22 C 4.491884 2.952779 4.455203 2.945044 2.416051 23 O 5.118009 3.106281 5.596005 3.472066 2.692895 11 12 13 14 15 11 H 0.000000 12 C 2.170239 0.000000 13 H 2.902265 1.124016 0.000000 14 H 2.261164 1.126168 1.800457 0.000000 15 O 4.388589 3.346325 2.758596 4.389091 0.000000 16 C 3.887546 3.190316 3.403323 4.278093 2.360339 17 C 4.277997 2.833947 2.889581 3.887580 2.360357 18 H 4.438309 4.056725 4.424353 5.078328 3.342125 19 H 5.078425 3.515141 3.660485 4.438273 3.342157 20 C 4.571273 2.945139 2.416585 3.967980 1.409637 21 O 5.339155 3.472036 2.693077 4.298424 2.233965 22 C 3.967683 3.484925 3.326643 4.571674 1.409643 23 O 4.298118 4.337221 4.174564 5.339657 2.233978 16 17 18 19 20 16 C 0.000000 17 C 1.410127 0.000000 18 H 1.092559 2.234391 0.000000 19 H 2.234411 1.092595 2.693960 0.000000 20 C 2.330080 1.488197 3.346002 2.248245 0.000000 21 O 3.538916 2.503288 4.533177 2.931762 1.220535 22 C 1.488185 2.330101 2.248199 3.346028 2.279661 23 O 2.503281 3.538937 2.931713 4.533195 3.406747 21 22 23 21 O 0.000000 22 C 3.406743 0.000000 23 O 4.437592 1.220536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200562 0.8808949 0.6754400 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 470.5620855444 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) = -0.504198390771E-01 A.U. after 17 cycles Convg = 0.3936D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.80D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148971 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859917 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861882 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897092 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151520 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892500 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897103 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264544 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205216 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205173 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829378 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263262 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677291 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263260 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080719 3 C -0.080701 4 C -0.148971 5 H 0.140074 6 H 0.140083 7 H 0.138111 8 H 0.138118 9 C -0.151513 10 H 0.107497 11 H 0.102908 12 C -0.151520 13 H 0.107500 14 H 0.102897 15 O -0.264544 16 C -0.205216 17 C -0.205173 18 H 0.170620 19 H 0.170622 20 C 0.322704 21 O -0.263262 22 C 0.322709 23 O -0.263260 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008891 2 C 0.057399 3 C 0.057410 4 C -0.008889 9 C 0.058892 12 C 0.058878 15 O -0.264544 16 C -0.034596 17 C -0.034551 20 C 0.322704 21 O -0.263262 22 C 0.322709 23 O -0.263260 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157072 2 C -0.119484 3 C -0.119361 4 C -0.157129 5 H 0.140653 6 H 0.140655 7 H 0.098358 8 H 0.098375 9 C -0.063201 10 H 0.057116 11 H 0.058156 12 C -0.063160 13 H 0.057116 14 H 0.058136 15 O -0.819589 16 C -0.136163 17 C -0.136001 18 H 0.094458 19 H 0.094450 20 C 1.154946 21 O -0.718142 22 C 1.155025 23 O -0.718160 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016419 2 C -0.021110 3 C -0.021003 4 C -0.016474 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052071 10 H 0.000000 11 H 0.000000 12 C 0.052092 13 H 0.000000 14 H 0.000000 15 O -0.819589 16 C -0.041705 17 C -0.041552 18 H 0.000000 19 H 0.000000 20 C 1.154946 21 O -0.718142 22 C 1.155025 23 O -0.718160 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0004 Z= -1.7789 Tot= 5.5638 N-N= 4.705620855444D+02 E-N=-8.432756300317D+02 KE=-4.715051096096D+01 Exact polarizability: 112.804 0.004 122.735 -7.070 -0.003 70.267 Approx polarizability: 87.609 0.006 117.865 -8.108 -0.003 51.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021568 -0.000021961 -0.000032296 2 6 -0.000020927 0.000009514 0.000023230 3 6 -0.000005863 -0.000001815 -0.000007935 4 6 0.000013888 0.000021159 0.000012899 5 1 -0.000002664 -0.000001848 0.000002138 6 1 -0.000001939 -0.000001117 0.000000899 7 1 -0.000001907 -0.000010999 0.000002999 8 1 0.000010390 0.000004804 0.000001883 9 6 0.000002326 -0.000000651 -0.000004432 10 1 0.000000270 -0.000001661 0.000001033 11 1 0.000002071 -0.000000354 -0.000001552 12 6 -0.000003574 0.000005858 0.000000643 13 1 -0.000001928 -0.000001757 -0.000003161 14 1 -0.000001572 0.000001661 0.000000927 15 8 0.000003149 -0.000002317 0.000001668 16 6 -0.000002619 0.000020088 0.000010387 17 6 -0.000008109 -0.000011520 -0.000002865 18 1 0.000005555 -0.000005204 -0.000009280 19 1 -0.000005237 -0.000008463 0.000006860 20 6 0.000002311 -0.000009696 0.000000009 21 8 -0.000001404 -0.000001430 -0.000001320 22 6 -0.000002096 0.000012394 -0.000001146 23 8 -0.000001691 0.000005317 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032296 RMS 0.000009083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374332 0.693227 -0.658279 2 6 0 1.418826 1.351465 0.133590 3 6 0 1.418609 -1.351650 0.133915 4 6 0 2.374182 -0.693737 -0.658172 5 1 0 2.989577 1.257080 -1.374115 6 1 0 2.989321 -1.257837 -1.373895 7 1 0 1.274544 -2.440392 0.036142 8 1 0 1.274787 2.440203 0.035602 9 6 0 1.030803 -0.761023 1.446938 10 1 0 0.020531 -1.144922 1.756721 11 1 0 1.760787 -1.132022 2.219326 12 6 0 1.031204 0.761188 1.446836 13 1 0 0.021272 1.145679 1.756985 14 1 0 1.761746 1.131886 2.218844 15 8 0 -2.011708 0.000148 0.280290 16 6 0 -0.214170 -0.711723 -1.079914 17 6 0 -0.214020 0.711634 -1.079951 18 1 0 0.116023 -1.340935 -1.911513 19 1 0 0.116235 1.340736 -1.911657 20 6 0 -1.359078 1.139890 -0.231191 21 8 0 -1.821004 2.218707 0.105691 22 6 0 -1.359306 -1.139744 -0.231164 23 8 0 -1.821451 -2.218465 0.105731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404751 0.000000 3 C 2.392175 2.703115 0.000000 4 C 1.386965 2.392163 1.404767 0.000000 5 H 1.099490 2.179299 3.398171 2.167250 0.000000 6 H 2.167249 3.398150 2.179317 1.099483 2.514917 7 H 3.392835 3.795853 1.102576 2.177632 4.312942 8 H 2.177703 1.102587 3.795853 3.392870 2.515469 9 C 2.889957 2.517549 1.491061 2.498136 3.983450 10 H 3.840755 3.289640 2.151943 3.402198 4.938318 11 H 3.462453 3.261125 2.124679 2.974616 4.486708 12 C 2.498023 1.491071 2.517524 2.889889 3.469712 13 H 3.402220 2.151956 3.289918 3.840914 4.315905 14 H 2.974142 2.124640 3.260771 3.461965 3.799026 15 O 4.538570 3.690005 3.689967 4.538526 5.415698 16 C 2.975233 2.897588 2.132805 2.622548 3.771835 17 C 2.622539 2.132662 2.897600 2.975190 3.262986 18 H 3.287609 3.623363 2.424999 2.662520 3.910984 19 H 2.662560 2.424849 3.623463 3.287648 2.924388 20 C 3.784212 2.809729 3.749215 4.181116 4.497867 21 O 4.528972 3.354010 4.821135 5.163856 5.124085 22 C 4.181180 3.749291 2.809804 3.784203 5.095478 23 O 5.163939 4.821263 3.354125 4.528983 6.116809 6 7 8 9 10 6 H 0.000000 7 H 2.515373 0.000000 8 H 4.312980 4.880595 0.000000 9 C 3.469828 2.206816 3.507028 0.000000 10 H 4.315926 2.492225 4.169955 1.124275 0.000000 11 H 3.799520 2.591246 4.214930 1.125655 1.800739 12 C 3.983366 3.507048 2.206809 1.522211 2.179620 13 H 4.938482 4.170360 2.492037 2.179632 2.290602 14 H 4.486144 4.214585 2.591403 2.170996 2.903316 15 O 5.415638 4.100645 4.100584 3.346240 2.760621 16 C 3.262977 2.539714 3.660056 2.817334 2.879106 17 C 3.771817 3.660158 2.539479 3.178595 3.398312 18 H 2.924342 2.518797 4.408060 3.528784 3.674709 19 H 3.911059 4.408234 2.518508 4.066200 4.432229 20 C 5.095432 4.452622 2.949446 3.484411 3.327984 21 O 6.116760 5.594145 3.104496 4.337112 4.175063 22 C 4.497814 2.949628 4.452598 2.944840 2.419849 23 O 5.124024 3.104718 5.594175 3.472510 2.696509 11 12 13 14 15 11 H 0.000000 12 C 2.171007 0.000000 13 H 2.903032 1.124272 0.000000 14 H 2.263908 1.125658 1.800764 0.000000 15 O 4.390146 3.346539 2.761500 4.390647 0.000000 16 C 3.868086 3.178819 3.399026 4.264381 2.363907 17 C 4.264288 2.817390 2.879577 3.868114 2.363927 18 H 4.451148 4.066323 4.432844 5.087544 3.336126 19 H 5.087641 3.528812 3.675051 4.451108 3.336157 20 C 4.571670 2.944934 2.420381 3.967653 1.409450 21 O 5.340792 3.472481 2.696691 4.299150 2.233575 22 C 3.967359 3.484791 3.328948 4.572069 1.409456 23 O 4.298845 4.337572 4.176091 5.341292 2.233587 16 17 18 19 20 16 C 0.000000 17 C 1.423357 0.000000 18 H 1.093842 2.239076 0.000000 19 H 2.239096 1.093880 2.681671 0.000000 20 C 2.336582 1.488272 3.339745 2.245184 0.000000 21 O 3.546124 2.501882 4.526835 2.931454 1.220947 22 C 1.488259 2.336605 2.245138 3.339769 2.279634 23 O 2.501875 3.546147 2.931406 4.526853 3.406737 21 22 23 21 O 0.000000 22 C 3.406733 0.000000 23 O 4.437172 1.220949 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2224964 0.8831742 0.6764793 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 470.7825682650 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) = -0.513514002400E-01 A.U. after 14 cycles Convg = 0.3615D-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=2.58D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.96D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.79D-03 Max=4.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.76D-04 Max=6.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.08D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.02D-07 Max=2.30D-06 LinEq1: Iter= 9 NonCon= 8 RMS=5.06D-08 Max=5.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.13 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 0.001913077 -0.002733847 -0.001689789 2 6 -0.010372234 -0.002181481 -0.004902952 3 6 -0.010354957 0.002188810 -0.004933712 4 6 0.001906021 0.002732681 -0.001646063 5 1 0.000447496 0.000103739 0.000561004 6 1 0.000448124 -0.000106640 0.000559553 7 1 -0.000012947 0.000079736 -0.000071353 8 1 -0.000000562 -0.000085897 -0.000072383 9 6 0.000222706 -0.000068003 0.000150112 10 1 0.000057246 0.000037750 0.000184931 11 1 0.000145364 -0.000058285 -0.000207263 12 6 0.000217027 0.000073451 0.000154288 13 1 0.000055150 -0.000041070 0.000180641 14 1 0.000141704 0.000059559 -0.000205013 15 8 0.000484165 -0.000002313 -0.001037523 16 6 0.008066455 -0.004788742 0.006993865 17 6 0.008063201 0.004797106 0.006980894 18 1 -0.000836017 0.000562359 -0.000251142 19 1 -0.000846812 -0.000575764 -0.000234855 20 6 0.000336376 0.000044013 -0.000184168 21 8 -0.000206226 -0.000237749 -0.000071583 22 6 0.000331908 -0.000041240 -0.000185639 23 8 -0.000206265 0.000241827 -0.000071851 ------------------------------------------------------------------- Cartesian Forces: Max 0.010372234 RMS 0.002898396 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 = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 0.26538 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377303 0.688587 -0.660879 2 6 0 1.401945 1.347744 0.125420 3 6 0 1.401722 -1.347929 0.125722 4 6 0 2.377165 -0.689099 -0.660734 5 1 0 2.999476 1.260059 -1.364193 6 1 0 2.999223 -1.260833 -1.363938 7 1 0 1.274248 -2.439702 0.034724 8 1 0 1.274628 2.439518 0.034198 9 6 0 1.031163 -0.761100 1.447156 10 1 0 0.021400 -1.144156 1.760452 11 1 0 1.763867 -1.133361 2.215469 12 6 0 1.031545 0.761268 1.447059 13 1 0 0.022084 1.144869 1.760651 14 1 0 1.764739 1.133255 2.215038 15 8 0 -2.011133 0.000146 0.279041 16 6 0 -0.201106 -0.718911 -1.067928 17 6 0 -0.200967 0.718818 -1.067966 18 1 0 0.101603 -1.333947 -1.921434 19 1 0 0.101759 1.333730 -1.921563 20 6 0 -1.358473 1.139863 -0.231609 21 8 0 -1.821314 2.218497 0.105645 22 6 0 -1.358703 -1.139716 -0.231587 23 8 0 -1.821761 -2.218251 0.105684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415655 0.000000 3 C 2.391213 2.695673 0.000000 4 C 1.377685 2.391196 1.415649 0.000000 5 H 1.099241 2.186033 3.402098 2.163641 0.000000 6 H 2.163635 3.402082 2.186020 1.099242 2.520893 7 H 3.389216 3.790683 1.102950 2.182819 4.315277 8 H 2.182839 1.102952 3.790685 3.389213 2.514303 9 C 2.890933 2.516284 1.492605 2.502020 3.982840 10 H 3.843445 3.284631 2.149221 3.408643 4.940910 11 H 3.459649 3.264226 2.131720 2.974230 4.479862 12 C 2.501949 1.492608 2.516282 2.890856 3.467662 13 H 3.408674 2.149222 3.284880 3.843560 4.317729 14 H 2.973864 2.131696 3.263939 3.459206 3.788344 15 O 4.540459 3.672699 3.672654 4.540418 5.421605 16 C 2.965625 2.874877 2.095119 2.610398 3.774628 17 C 2.610384 2.095005 2.874882 2.965608 3.259375 18 H 3.295216 3.615518 2.425150 2.680182 3.929001 19 H 2.680229 2.425039 3.615601 3.295299 2.951753 20 C 3.787340 2.791163 3.733025 4.181416 4.504321 21 O 4.533935 3.338862 4.807053 5.164172 5.130208 22 C 4.181473 3.733107 2.791230 3.787338 5.102493 23 O 5.164249 4.807181 3.338967 4.533948 6.124011 6 7 8 9 10 6 H 0.000000 7 H 2.514265 0.000000 8 H 4.315277 4.879220 0.000000 9 C 3.467743 2.207206 3.507090 0.000000 10 H 4.317737 2.495236 4.170522 1.124504 0.000000 11 H 3.788734 2.588803 4.214590 1.125050 1.800930 12 C 3.982757 3.507108 2.207213 1.522368 2.179277 13 H 4.941035 4.170838 2.495120 2.179275 2.289025 14 H 4.479362 4.214306 2.588937 2.171718 2.903873 15 O 5.421542 4.099546 4.099599 3.346573 2.763186 16 C 3.259357 2.520642 3.656248 2.801056 2.868811 17 C 3.774630 3.656286 2.520508 3.167671 3.394122 18 H 2.951669 2.534629 4.409028 3.541134 3.687646 19 H 3.929122 4.409147 2.534441 4.074355 4.438874 20 C 5.102453 4.451454 2.948386 3.484577 3.330030 21 O 6.123968 5.593420 3.104644 4.337542 4.176292 22 C 4.504265 2.948442 4.451516 2.944994 2.423412 23 O 5.130139 3.104730 5.593528 3.473041 2.699848 11 12 13 14 15 11 H 0.000000 12 C 2.171720 0.000000 13 H 2.903619 1.124501 0.000000 14 H 2.266617 1.125051 1.800958 0.000000 15 O 4.391494 3.346858 2.763970 4.391950 0.000000 16 C 3.848842 3.167889 3.394754 4.251227 2.368030 17 C 4.251127 2.801114 2.869207 3.848880 2.368041 18 H 4.462882 4.074489 4.439438 5.095440 3.329497 19 H 5.095505 3.541161 3.687915 4.462864 3.329477 20 C 4.572171 2.945071 2.423853 3.967440 1.409143 21 O 5.342269 3.472997 2.699970 4.299659 2.233199 22 C 3.967186 3.484950 3.330903 4.572555 1.409146 23 O 4.299408 4.337992 4.177231 5.342748 2.233204 16 17 18 19 20 16 C 0.000000 17 C 1.437728 0.000000 18 H 1.094703 2.243613 0.000000 19 H 2.243602 1.094709 2.667677 0.000000 20 C 2.343922 1.488823 3.332727 2.241831 0.000000 21 O 3.553971 2.500385 4.519571 2.930972 1.221234 22 C 1.488816 2.343934 2.241830 3.332701 2.279579 23 O 2.500382 3.553984 2.930961 4.519539 3.406661 21 22 23 21 O 0.000000 22 C 3.406659 0.000000 23 O 4.436748 1.221235 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247783 0.8853215 0.6774089 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 470.9882040136 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) = -0.541906555871E-01 A.U. after 14 cycles Convg = 0.3703D-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=2.51D-01 Max=4.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.01D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.27D-03 Max=3.56D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.86D-04 Max=6.51D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.37D-05 Max=9.59D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.01D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.91D-08 Max=5.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.36D-09 Max=6.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.34 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 0.003300378 -0.004533463 -0.002932965 2 6 -0.020259750 -0.004680845 -0.010318890 3 6 -0.020262987 0.004682903 -0.010324808 4 6 0.003306220 0.004530273 -0.002924978 5 1 0.000970858 0.000271219 0.001099035 6 1 0.000971458 -0.000271493 0.001100175 7 1 -0.000037545 0.000166240 -0.000154733 8 1 -0.000034968 -0.000167009 -0.000153801 9 6 0.000355640 -0.000094722 0.000173122 10 1 0.000104747 0.000088705 0.000397031 11 1 0.000318942 -0.000144113 -0.000439712 12 6 0.000346777 0.000095335 0.000171728 13 1 0.000102947 -0.000089625 0.000394990 14 1 0.000316138 0.000145076 -0.000438408 15 8 0.000928111 -0.000000490 -0.002165387 16 6 0.016034065 -0.008504878 0.014367632 17 6 0.016033936 0.008504597 0.014366458 18 1 -0.001483029 0.000922236 -0.000662948 19 1 -0.001484459 -0.000922523 -0.000662476 20 6 0.000737950 0.000082639 -0.000300875 21 8 -0.000501981 -0.000439735 -0.000143167 22 6 0.000738568 -0.000082203 -0.000303082 23 8 -0.000502016 0.000441878 -0.000143943 ------------------------------------------------------------------- Cartesian Forces: Max 0.020262987 RMS 0.005710786 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.53067 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379977 0.684775 -0.663247 2 6 0 1.385126 1.343814 0.116794 3 6 0 1.384900 -1.343998 0.117092 4 6 0 2.379843 -0.685289 -0.663097 5 1 0 3.009601 1.263198 -1.353622 6 1 0 3.009354 -1.263975 -1.353358 7 1 0 1.273711 -2.438581 0.033172 8 1 0 1.274110 2.438398 0.032653 9 6 0 1.031434 -0.761161 1.447203 10 1 0 0.022370 -1.143315 1.764415 11 1 0 1.767183 -1.134879 2.210978 12 6 0 1.031810 0.761330 1.447106 13 1 0 0.023040 1.144022 1.764598 14 1 0 1.768031 1.134780 2.210557 15 8 0 -2.010579 0.000146 0.277655 16 6 0 -0.187848 -0.725719 -1.055757 17 6 0 -0.187708 0.725625 -1.055796 18 1 0 0.088208 -1.326369 -1.929701 19 1 0 0.088353 1.326151 -1.929829 20 6 0 -1.357807 1.139884 -0.231799 21 8 0 -1.821657 2.218245 0.105548 22 6 0 -1.358036 -1.139736 -0.231779 23 8 0 -1.822104 -2.217998 0.105586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425666 0.000000 3 C 2.390613 2.687812 0.000000 4 C 1.370064 2.390597 1.425659 0.000000 5 H 1.098917 2.192611 3.405896 2.161024 0.000000 6 H 2.161017 3.405881 2.192596 1.098918 2.527173 7 H 3.385879 3.784959 1.103411 2.186858 4.317369 8 H 2.186872 1.103412 3.784961 3.385873 2.512923 9 C 2.891937 2.515156 1.494601 2.505460 3.981934 10 H 3.846267 3.279874 2.147193 3.414716 4.943381 11 H 3.456563 3.267338 2.138745 2.972842 4.472220 12 C 2.505395 1.494607 2.515157 2.891861 3.465200 13 H 3.414746 2.147196 3.280119 3.846375 4.319380 14 H 2.972495 2.138727 3.267067 3.456132 3.776421 15 O 4.542135 3.655425 3.655377 4.542097 5.427575 16 C 2.955889 2.851681 2.057032 2.597856 3.777326 17 C 2.597839 2.056922 2.851685 2.955877 3.255836 18 H 3.301637 3.605553 2.423032 2.695711 3.946170 19 H 2.695762 2.422931 3.605637 3.301731 2.978199 20 C 3.790027 2.772505 3.716698 4.181783 4.510870 21 O 4.538315 3.323885 4.792882 5.164681 5.136375 22 C 4.181836 3.716781 2.772568 3.790027 5.109685 23 O 5.164754 4.793011 3.323987 4.538330 6.131346 6 7 8 9 10 6 H 0.000000 7 H 2.512891 0.000000 8 H 4.317368 4.876979 0.000000 9 C 3.465275 2.207242 3.506712 0.000000 10 H 4.319392 2.498154 4.170675 1.124667 0.000000 11 H 3.776791 2.585729 4.213850 1.124430 1.801073 12 C 3.981851 3.506730 2.207248 1.522492 2.178836 13 H 4.943497 4.170977 2.498043 2.178834 2.287337 14 H 4.471733 4.213581 2.585855 2.172528 2.904496 15 O 5.427516 4.098014 4.098083 3.346831 2.766015 16 C 3.255823 2.501163 3.651519 2.784370 2.858663 17 C 3.777334 3.651547 2.501044 3.156240 3.389788 18 H 2.978113 2.548588 4.408023 3.551425 3.699234 19 H 3.946304 4.408135 2.548420 4.080518 4.444104 20 C 5.109651 4.449776 2.946704 3.484465 3.332080 21 O 6.131307 5.592188 3.104441 4.337860 4.177603 22 C 4.510817 2.946743 4.449849 2.944804 2.426999 23 O 5.136309 3.104509 5.592306 3.473470 2.703468 11 12 13 14 15 11 H 0.000000 12 C 2.172530 0.000000 13 H 2.904252 1.124664 0.000000 14 H 2.269659 1.124431 1.801099 0.000000 15 O 4.392893 3.347109 2.766777 4.393335 0.000000 16 C 3.828984 3.156454 3.390399 4.237420 2.372176 17 C 4.237321 2.784423 2.859037 3.829018 2.372187 18 H 4.472231 4.080648 4.444650 5.101058 3.322193 19 H 5.101120 3.551453 3.699490 4.472218 3.322167 20 C 4.572447 2.944875 2.427418 3.966862 1.408779 21 O 5.343787 3.473421 2.703574 4.300096 2.232773 22 C 3.966621 3.484834 3.332933 4.572824 1.408781 23 O 4.299862 4.338306 4.178523 5.344258 2.232777 16 17 18 19 20 16 C 0.000000 17 C 1.451344 0.000000 18 H 1.095794 2.247336 0.000000 19 H 2.247323 1.095799 2.652520 0.000000 20 C 2.351210 1.489871 3.325092 2.238165 0.000000 21 O 3.561585 2.499285 4.511553 2.930312 1.221401 22 C 1.489863 2.351222 2.238167 3.325059 2.279620 23 O 2.499282 3.561598 2.930306 4.511514 3.406578 21 22 23 21 O 0.000000 22 C 3.406577 0.000000 23 O 4.436243 1.221402 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272241 0.8875595 0.6783494 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 471.2157881758 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) = -0.587065327695E-01 A.U. after 13 cycles Convg = 0.8942D-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=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=6.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.97D-08 Max=4.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=7.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.87 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 0.004096847 -0.005247341 -0.003700956 2 6 -0.028160292 -0.006912636 -0.015125081 3 6 -0.028162207 0.006913642 -0.015129793 4 6 0.004102480 0.005243928 -0.003696361 5 1 0.001402740 0.000422541 0.001588832 6 1 0.001403330 -0.000422750 0.001589782 7 1 -0.000100698 0.000246488 -0.000234341 8 1 -0.000098973 -0.000246427 -0.000233573 9 6 0.000346700 -0.000100918 -0.000102440 10 1 0.000156607 0.000126041 0.000588587 11 1 0.000488758 -0.000227360 -0.000704685 12 6 0.000338145 0.000101343 -0.000105313 13 1 0.000155137 -0.000126771 0.000586582 14 1 0.000486078 0.000228139 -0.000703888 15 8 0.001227507 -0.000000385 -0.003316510 16 6 0.022599891 -0.011016324 0.020539003 17 6 0.022601529 0.011016201 0.020537959 18 1 -0.001848077 0.001247780 -0.000816450 19 1 -0.001849071 -0.001247617 -0.000816108 20 6 0.001215680 0.000109768 -0.000070783 21 8 -0.000809356 -0.000654340 -0.000300366 22 6 0.001216353 -0.000109350 -0.000072767 23 8 -0.000809107 0.000656351 -0.000301329 ------------------------------------------------------------------- Cartesian Forces: Max 0.028162207 RMS 0.007989743 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.79597 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382288 0.681767 -0.665341 2 6 0 1.368420 1.339627 0.107679 3 6 0 1.368194 -1.339811 0.107975 4 6 0 2.382157 -0.682283 -0.665189 5 1 0 3.019828 1.266483 -1.342441 6 1 0 3.019584 -1.267261 -1.342172 7 1 0 1.272708 -2.437020 0.031390 8 1 0 1.273116 2.436838 0.030875 9 6 0 1.031592 -0.761208 1.447011 10 1 0 0.023488 -1.142473 1.768666 11 1 0 1.770841 -1.136571 2.205671 12 6 0 1.031963 0.761377 1.446911 13 1 0 0.024149 1.143175 1.768836 14 1 0 1.771672 1.136476 2.205253 15 8 0 -2.010056 0.000146 0.276107 16 6 0 -0.174420 -0.731995 -1.043352 17 6 0 -0.174279 0.731901 -1.043391 18 1 0 0.076261 -1.318358 -1.936058 19 1 0 0.076400 1.318142 -1.936185 20 6 0 -1.357004 1.139932 -0.231720 21 8 0 -1.822043 2.217948 0.105386 22 6 0 -1.357232 -1.139783 -0.231701 23 8 0 -1.822491 -2.217701 0.105425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434667 0.000000 3 C 2.390226 2.679439 0.000000 4 C 1.364049 2.390211 1.434660 0.000000 5 H 1.098551 2.198942 3.409453 2.159394 0.000000 6 H 2.159388 3.409439 2.198926 1.098553 2.533744 7 H 3.382815 3.778630 1.104016 2.189796 4.319233 8 H 2.189807 1.104017 3.778633 3.382809 2.511321 9 C 2.892851 2.514114 1.497030 2.508315 3.980660 10 H 3.849179 3.275446 2.145943 3.420343 4.945717 11 H 3.452959 3.270331 2.145637 2.970172 4.463601 12 C 2.508251 1.497037 2.514118 2.892774 3.462257 13 H 3.420370 2.145949 3.275689 3.849282 4.320803 14 H 2.969835 2.145623 3.270072 3.452537 3.763101 15 O 4.543525 3.638224 3.638176 4.543488 5.433511 16 C 2.945907 2.827869 2.018577 2.584872 3.779760 17 C 2.584854 2.018468 2.827871 2.945899 3.252311 18 H 3.306506 3.593247 2.418186 2.708664 3.962117 19 H 2.708715 2.418089 3.593332 3.306606 3.003160 20 C 3.792129 2.753725 3.700165 4.182067 4.517341 21 O 4.542057 3.309156 4.778627 5.165310 5.142491 22 C 4.182117 3.700248 2.753786 3.792131 5.116886 23 O 5.165380 4.778755 3.309254 4.542072 6.138721 6 7 8 9 10 6 H 0.000000 7 H 2.511292 0.000000 8 H 4.319231 4.873859 0.000000 9 C 3.462332 2.206913 3.505891 0.000000 10 H 4.320819 2.500906 4.170487 1.124767 0.000000 11 H 3.763459 2.582015 4.212685 1.123811 1.801180 12 C 3.980577 3.505909 2.206917 1.522585 2.178346 13 H 4.945826 4.170781 2.500798 2.178345 2.285648 14 H 4.463122 4.212424 2.582134 2.173443 2.905231 15 O 5.433454 4.095876 4.095953 3.346983 2.769225 16 C 3.252301 2.481202 3.645659 2.767169 2.848702 17 C 3.779772 3.645681 2.481091 3.144137 3.385270 18 H 3.003076 2.560028 4.404860 3.559246 3.709272 19 H 3.962258 4.404968 2.559871 4.084372 4.447847 20 C 5.116855 4.447381 2.944224 3.483943 3.334167 21 O 6.138686 5.590321 3.103785 4.338037 4.179105 22 C 4.517291 2.944253 4.447460 2.944125 2.430609 23 O 5.142427 3.103842 5.590445 3.473761 2.707420 11 12 13 14 15 11 H 0.000000 12 C 2.173444 0.000000 13 H 2.904995 1.124764 0.000000 14 H 2.273047 1.123811 1.801205 0.000000 15 O 4.394373 3.347257 2.769972 4.394805 0.000000 16 C 3.808394 3.144348 3.385866 4.222782 2.376249 17 C 4.222686 2.767217 2.849059 3.808424 2.376262 18 H 4.478679 4.084500 4.448382 5.104026 3.314339 19 H 5.104087 3.559273 3.709518 4.478667 3.314309 20 C 4.572390 2.944192 2.431011 3.965786 1.408360 21 O 5.345354 3.473707 2.707514 4.300443 2.232295 22 C 3.965556 3.484308 3.335005 4.572761 1.408363 23 O 4.300222 4.338478 4.180012 5.345819 2.232299 16 17 18 19 20 16 C 0.000000 17 C 1.463896 0.000000 18 H 1.097081 2.250153 0.000000 19 H 2.250138 1.097086 2.636500 0.000000 20 C 2.358254 1.491354 3.316957 2.234190 0.000000 21 O 3.568813 2.498630 4.502945 2.929463 1.221484 22 C 1.491347 2.358267 2.234195 3.316921 2.279715 23 O 2.498629 3.568828 2.929458 4.502903 3.406471 21 22 23 21 O 0.000000 22 C 3.406470 0.000000 23 O 4.435649 1.221485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299041 0.8899246 0.6793196 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 471.4722310077 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) = -0.645170787915E-01 A.U. after 13 cycles Convg = 0.6746D-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=2.37D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.45D-08 Max=2.12D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=2.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.09 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 0.004268494 -0.005067572 -0.003953857 2 6 -0.033899328 -0.008852455 -0.019202468 3 6 -0.033899564 0.008853272 -0.019206943 4 6 0.004273534 0.005064035 -0.003950558 5 1 0.001714728 0.000543439 0.002005761 6 1 0.001715244 -0.000543564 0.002006568 7 1 -0.000216570 0.000349884 -0.000328750 8 1 -0.000215204 -0.000349846 -0.000328089 9 6 0.000186632 -0.000087898 -0.000665504 10 1 0.000213090 0.000144670 0.000756868 11 1 0.000652665 -0.000302213 -0.000994181 12 6 0.000178302 0.000088093 -0.000669414 13 1 0.000211795 -0.000145278 0.000754870 14 1 0.000650105 0.000302874 -0.000993688 15 8 0.001381689 -0.000000307 -0.004457916 16 6 0.027622557 -0.012265876 0.025432985 17 6 0.027625244 0.012265998 0.025432073 18 1 -0.001945030 0.001512042 -0.000738205 19 1 -0.001945912 -0.001511790 -0.000737801 20 6 0.001821169 0.000140837 0.000462174 21 8 -0.001107953 -0.000883062 -0.000541585 22 6 0.001821747 -0.000140347 0.000460350 23 8 -0.001107432 0.000885061 -0.000542691 ------------------------------------------------------------------- Cartesian Forces: Max 0.033899564 RMS 0.009705462 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.06127 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384226 0.679442 -0.667153 2 6 0 1.351872 1.335197 0.098127 3 6 0 1.351646 -1.335381 0.098420 4 6 0 2.384097 -0.679959 -0.667000 5 1 0 3.029990 1.269866 -1.330740 6 1 0 3.029748 -1.270645 -1.330466 7 1 0 1.271105 -2.435026 0.029303 8 1 0 1.271520 2.434844 0.028792 9 6 0 1.031626 -0.761239 1.446536 10 1 0 0.024770 -1.141693 1.773174 11 1 0 1.774852 -1.138400 2.199498 12 6 0 1.031993 0.761408 1.446434 13 1 0 0.025425 1.142392 1.773333 14 1 0 1.775669 1.138309 2.199082 15 8 0 -2.009573 0.000146 0.274390 16 6 0 -0.160885 -0.737721 -1.030718 17 6 0 -0.160742 0.737627 -1.030758 18 1 0 0.065990 -1.310087 -1.940460 19 1 0 0.066125 1.309873 -1.940584 20 6 0 -1.356012 1.139994 -0.231354 21 8 0 -1.822473 2.217610 0.105152 22 6 0 -1.356241 -1.139846 -0.231335 23 8 0 -1.822919 -2.217362 0.105190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442714 0.000000 3 C 2.389944 2.670578 0.000000 4 C 1.359401 2.389930 1.442707 0.000000 5 H 1.098162 2.204996 3.412719 2.158599 0.000000 6 H 2.158593 3.412706 2.204980 1.098163 2.540512 7 H 3.379941 3.771716 1.104755 2.191769 4.320836 8 H 2.191779 1.104757 3.771719 3.379935 2.509525 9 C 2.893574 2.513128 1.499822 2.510542 3.978958 10 H 3.852112 3.271387 2.145441 3.425504 4.947853 11 H 3.448706 3.273127 2.152308 2.966169 4.453953 12 C 2.510479 1.499830 2.513134 2.893498 3.458788 13 H 3.425528 2.145449 3.271629 3.852211 4.321913 14 H 2.965840 2.152297 3.272876 3.448291 3.748369 15 O 4.544603 3.621152 3.621103 4.544568 5.439285 16 C 2.935663 2.803517 1.979874 2.571490 3.781811 17 C 2.571470 1.979765 2.803520 2.935657 3.248698 18 H 3.309645 3.578667 2.410515 2.718894 3.976583 19 H 2.718945 2.410421 3.578752 3.309750 3.026220 20 C 3.793601 2.734830 3.683428 4.182157 4.523553 21 O 4.545188 3.294717 4.764328 5.165981 5.148436 22 C 4.182205 3.683511 2.734890 3.793604 5.123907 23 O 5.166049 4.764454 3.294814 4.545204 6.146006 6 7 8 9 10 6 H 0.000000 7 H 2.509499 0.000000 8 H 4.320834 4.869871 0.000000 9 C 3.458862 2.206232 3.504640 0.000000 10 H 4.321934 2.503427 4.169998 1.124810 0.000000 11 H 3.748720 2.577740 4.211102 1.123203 1.801263 12 C 3.978875 3.504658 2.206235 1.522648 2.177855 13 H 4.947957 4.170285 2.503320 2.177855 2.284086 14 H 4.453480 4.210849 2.577853 2.174445 2.906107 15 O 5.439231 4.093040 4.093122 3.347017 2.772850 16 C 3.248691 2.460708 3.638615 2.749441 2.838922 17 C 3.781827 3.638632 2.460603 3.131346 3.380576 18 H 3.026138 2.568610 4.399519 3.564467 3.717679 19 H 3.976730 4.399625 2.568459 4.085864 4.450156 20 C 5.123878 4.444149 2.940789 3.482933 3.336284 21 O 6.145972 5.587754 3.102549 4.338057 4.180852 22 C 4.523505 2.940811 4.444233 2.942873 2.434184 23 O 5.148375 3.102599 5.587881 3.473893 2.711676 11 12 13 14 15 11 H 0.000000 12 C 2.174446 0.000000 13 H 2.905878 1.124807 0.000000 14 H 2.276709 1.123204 1.801287 0.000000 15 O 4.395929 3.347287 2.773585 4.396352 0.000000 16 C 3.787072 3.131554 3.381160 4.207296 2.380211 17 C 4.207203 2.749484 2.839264 3.787096 2.380224 18 H 4.482068 4.085989 4.450681 5.104258 3.306090 19 H 5.104318 3.564493 3.717915 4.482054 3.306058 20 C 4.571918 2.942935 2.434573 3.964145 1.407897 21 O 5.346946 3.473836 2.711761 4.300704 2.231770 22 C 3.963924 3.483294 3.337110 4.572283 1.407900 23 O 4.300493 4.338494 4.181749 5.347406 2.231772 16 17 18 19 20 16 C 0.000000 17 C 1.475348 0.000000 18 H 1.098501 2.252133 0.000000 19 H 2.252116 1.098507 2.619960 0.000000 20 C 2.364980 1.493190 3.308479 2.229978 0.000000 21 O 3.575620 2.498397 4.493937 2.928451 1.221506 22 C 1.493183 2.364995 2.229984 3.308440 2.279840 23 O 2.498397 3.575636 2.928448 4.493892 3.406333 21 22 23 21 O 0.000000 22 C 3.406333 0.000000 23 O 4.434972 1.221507 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328397 0.8924287 0.6803267 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 471.7598099400 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) = -0.712956340570E-01 A.U. after 13 cycles Convg = 0.4410D-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=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.23D-07 Max=7.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.70D-08 Max=1.88D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.23 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 0.004020262 -0.004463305 -0.003853791 2 6 -0.038012205 -0.010529089 -0.022620525 3 6 -0.038011124 0.010529659 -0.022624901 4 6 0.004024798 0.004459843 -0.003851201 5 1 0.001920647 0.000635127 0.002353006 6 1 0.001921102 -0.000635167 0.002353717 7 1 -0.000369873 0.000462455 -0.000436000 8 1 -0.000368750 -0.000462453 -0.000435415 9 6 -0.000073762 -0.000064323 -0.001435976 10 1 0.000272405 0.000144740 0.000899261 11 1 0.000805623 -0.000364353 -0.001291530 12 6 -0.000081951 0.000064260 -0.001440652 13 1 0.000271249 -0.000145266 0.000897250 14 1 0.000803138 0.000364900 -0.001291268 15 8 0.001427651 -0.000000208 -0.005559095 16 6 0.031417754 -0.012657274 0.029345652 17 6 0.031420996 0.012657568 0.029344819 18 1 -0.001849537 0.001708180 -0.000517582 19 1 -0.001850337 -0.001707890 -0.000517111 20 6 0.002539902 0.000164506 0.001183629 21 8 -0.001384588 -0.001109787 -0.000841487 22 6 0.002540403 -0.000163953 0.001181938 23 8 -0.001383804 0.001111831 -0.000842736 ------------------------------------------------------------------- Cartesian Forces: Max 0.038012205 RMS 0.011003840 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.32657 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385808 0.677659 -0.668694 2 6 0 1.335505 1.330555 0.088211 3 6 0 1.335280 -1.330738 0.088502 4 6 0 2.385681 -0.678178 -0.668539 5 1 0 3.039942 1.273300 -1.318615 6 1 0 3.039702 -1.274079 -1.318338 7 1 0 1.268862 -2.432638 0.026878 8 1 0 1.269283 2.432457 0.026369 9 6 0 1.031536 -0.761258 1.445762 10 1 0 0.026221 -1.141026 1.777881 11 1 0 1.779189 -1.140324 2.192480 12 6 0 1.031899 0.761426 1.445658 13 1 0 0.026870 1.141722 1.778030 14 1 0 1.779994 1.140235 2.192065 15 8 0 -2.009134 0.000146 0.272509 16 6 0 -0.147303 -0.742932 -1.017877 17 6 0 -0.147159 0.742839 -1.017917 18 1 0 0.057473 -1.301715 -1.943002 19 1 0 0.057604 1.301501 -1.943124 20 6 0 -1.354807 1.140062 -0.230701 21 8 0 -1.822940 2.217234 0.104841 22 6 0 -1.355035 -1.139914 -0.230684 23 8 0 -1.823387 -2.216986 0.104879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449935 0.000000 3 C 2.389689 2.661293 0.000000 4 C 1.355837 2.389675 1.449927 0.000000 5 H 1.097760 2.210778 3.415679 2.158454 0.000000 6 H 2.158448 3.415668 2.210761 1.097762 2.547379 7 H 3.377178 3.764283 1.105618 2.192948 4.322158 8 H 2.192956 1.105621 3.764286 3.377172 2.507560 9 C 2.894038 2.512175 1.502905 2.512147 3.976795 10 H 3.854996 3.267709 2.145607 3.430198 4.949724 11 H 3.443742 3.275675 2.158711 2.960885 4.443294 12 C 2.512084 1.502913 2.512183 2.893962 3.454773 13 H 3.430218 2.145617 3.267950 3.855091 4.322629 14 H 2.960561 2.158702 3.275432 3.443332 3.732297 15 O 4.545371 3.604243 3.604194 4.545338 5.444792 16 C 2.925176 2.778759 1.941042 2.557779 3.783406 17 C 2.557757 1.940933 2.778761 2.925172 3.244906 18 H 3.311031 3.562027 2.400134 2.726464 3.989446 19 H 2.726515 2.400041 3.562113 3.311139 3.047153 20 C 3.794450 2.715838 3.666513 4.181979 4.529362 21 O 4.547769 3.280588 4.750025 5.166626 5.154111 22 C 4.182024 3.666595 2.715896 3.794453 5.130596 23 O 5.166691 4.750150 3.280683 4.547786 6.153080 6 7 8 9 10 6 H 0.000000 7 H 2.507536 0.000000 8 H 4.322156 4.865095 0.000000 9 C 3.454847 2.205237 3.503000 0.000000 10 H 4.322656 2.505680 4.169265 1.124805 0.000000 11 H 3.732643 2.573002 4.209133 1.122615 1.801330 12 C 3.976711 3.503018 2.205238 1.522684 2.177403 13 H 4.949823 4.169548 2.505574 2.177403 2.282748 14 H 4.442826 4.208885 2.573111 2.175507 2.907133 15 O 5.444740 4.089503 4.089589 3.346928 2.776884 16 C 3.244903 2.439701 3.630463 2.731210 2.829285 17 C 3.783424 3.630478 2.439599 3.117906 3.375721 18 H 3.047074 2.574273 4.392145 3.567157 3.724483 19 H 3.989597 4.392249 2.574127 4.085103 4.451158 20 C 5.130570 4.440065 2.936361 3.481404 3.338413 21 O 6.153048 5.584499 3.100697 4.337916 4.182866 22 C 4.529317 2.936378 4.440152 2.941015 2.437663 23 O 5.154052 3.100741 5.584629 3.473858 2.716187 11 12 13 14 15 11 H 0.000000 12 C 2.175509 0.000000 13 H 2.906910 1.124802 0.000000 14 H 2.280559 1.122615 1.801352 0.000000 15 O 4.397539 3.347194 2.777608 4.397953 0.000000 16 C 3.765060 3.118111 3.376293 4.191004 2.384046 17 C 4.190915 2.731249 2.829614 3.765079 2.384061 18 H 4.482473 4.085226 4.451674 5.101860 3.297604 19 H 5.101920 3.567181 3.724710 4.482457 3.297569 20 C 4.570985 2.941073 2.438040 3.961915 1.407400 21 O 5.348529 3.473798 2.716263 4.300879 2.231202 22 C 3.961702 3.481762 3.339230 4.571345 1.407403 23 O 4.300678 4.338350 4.183754 5.348984 2.231204 16 17 18 19 20 16 C 0.000000 17 C 1.485772 0.000000 18 H 1.100012 2.253410 0.000000 19 H 2.253393 1.100018 2.603216 0.000000 20 C 2.371367 1.495296 3.299816 2.225615 0.000000 21 O 3.582017 2.498534 4.484710 2.927316 1.221490 22 C 1.495288 2.371384 2.225622 3.299774 2.279976 23 O 2.498534 3.582035 2.927315 4.484662 3.406164 21 22 23 21 O 0.000000 22 C 3.406164 0.000000 23 O 4.434220 1.221491 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360286 0.8950709 0.6813724 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 472.0783094955 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) = -0.788159296574E-01 A.U. after 13 cycles Convg = 0.3245D-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=2.28D-01 Max=3.44D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.76D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.84D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.41 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 0.003548431 -0.003761163 -0.003559017 2 6 -0.041021552 -0.011962325 -0.025472024 3 6 -0.041019616 0.011962702 -0.025476484 4 6 0.003552549 0.003757874 -0.003556838 5 1 0.002044008 0.000703334 0.002642339 6 1 0.002044419 -0.000703294 0.002642980 7 1 -0.000539666 0.000572172 -0.000548966 8 1 -0.000538734 -0.000572200 -0.000548435 9 6 -0.000383168 -0.000036634 -0.002330569 10 1 0.000332538 0.000129453 0.001014973 11 1 0.000943748 -0.000412599 -0.001582949 12 6 -0.000391273 0.000036289 -0.002335827 13 1 0.000331496 -0.000129930 0.001012938 14 1 0.000941308 0.000413035 -0.001582866 15 8 0.001406033 -0.000000115 -0.006601587 16 6 0.034312337 -0.012590767 0.032551208 17 6 0.034315699 0.012591131 0.032550313 18 1 -0.001639408 0.001845726 -0.000229846 19 1 -0.001640139 -0.001845418 -0.000229339 20 6 0.003329754 0.000174806 0.001997815 21 8 -0.001630000 -0.001323806 -0.001176346 22 6 0.003330205 -0.000174195 0.001996258 23 8 -0.001628968 0.001325925 -0.001177731 ------------------------------------------------------------------- Cartesian Forces: Max 0.041021552 RMS 0.012017358 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.59187 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387066 0.676289 -0.669985 2 6 0 1.319331 1.325741 0.078008 3 6 0 1.319107 -1.325924 0.078299 4 6 0 2.386941 -0.676809 -0.669830 5 1 0 3.049582 1.276750 -1.306147 6 1 0 3.049344 -1.277528 -1.305867 7 1 0 1.266007 -2.429915 0.024114 8 1 0 1.266431 2.429733 0.023607 9 6 0 1.031329 -0.761264 1.444688 10 1 0 0.027838 -1.140502 1.782722 11 1 0 1.783809 -1.142301 2.184673 12 6 0 1.031689 0.761432 1.444582 13 1 0 0.028484 1.141196 1.782862 14 1 0 1.784603 1.142214 2.184258 15 8 0 -2.008739 0.000146 0.270473 16 6 0 -0.133725 -0.747695 -1.004852 17 6 0 -0.133580 0.747602 -1.004892 18 1 0 0.050650 -1.293353 -1.943876 19 1 0 0.050778 1.293141 -1.943996 20 6 0 -1.353381 1.140129 -0.229776 21 8 0 -1.823439 2.216826 0.104454 22 6 0 -1.353609 -1.139980 -0.229759 23 8 0 -1.823885 -2.216576 0.104491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456482 0.000000 3 C 2.389418 2.651665 0.000000 4 C 1.353097 2.389405 1.456474 0.000000 5 H 1.097352 2.216315 3.418354 2.158792 0.000000 6 H 2.158787 3.418343 2.216299 1.097354 2.554278 7 H 3.374470 3.756421 1.106595 2.193498 4.323204 8 H 2.193504 1.106597 3.756425 3.374463 2.505443 9 C 2.894205 2.511244 1.506213 2.513166 3.974159 10 H 3.857779 3.264407 2.146349 3.434442 4.951278 11 H 3.438061 3.277957 2.164828 2.954427 4.431682 12 C 2.513104 1.506222 2.511254 2.894129 3.450210 13 H 3.434459 2.146362 3.264647 3.857870 4.322891 14 H 2.954108 2.164820 3.277721 3.437655 3.714996 15 O 4.545848 3.587519 3.587471 4.545815 5.449959 16 C 2.914490 2.753742 1.902179 2.543820 3.784521 17 C 2.543797 1.902069 2.753745 2.914487 3.240875 18 H 3.310759 3.543617 2.387307 2.731588 4.000715 19 H 2.731639 2.387214 3.543704 3.310870 3.065933 20 C 3.794716 2.696770 3.649454 4.181497 4.534679 21 O 4.549875 3.266762 4.735753 5.167198 5.159444 22 C 4.181540 3.649535 2.696828 3.794720 5.136855 23 O 5.167261 4.735876 3.266856 4.549891 6.159862 6 7 8 9 10 6 H 0.000000 7 H 2.505421 0.000000 8 H 4.323202 4.859648 0.000000 9 C 3.450286 2.203974 3.501029 0.000000 10 H 4.322923 2.507659 4.168354 1.124758 0.000000 11 H 3.715338 2.567895 4.206818 1.122049 1.801389 12 C 3.974074 3.501047 2.203974 1.522696 2.177018 13 H 4.951371 4.168631 2.507553 2.177019 2.281697 14 H 4.431218 4.206574 2.567999 2.176606 2.908306 15 O 5.449909 4.085321 4.085410 3.346720 2.781298 16 C 3.240874 2.418240 3.621355 2.712522 2.819746 17 C 3.784540 3.621368 2.418142 3.103889 3.370724 18 H 3.065856 2.577178 4.382977 3.567522 3.729801 19 H 4.000869 4.383079 2.577037 4.082308 4.451019 20 C 5.136830 4.435185 2.930989 3.479362 3.340538 21 O 6.159832 5.580621 3.098251 4.337619 4.185147 22 C 4.534636 2.931001 4.435274 2.938558 2.440999 23 O 5.159388 3.098291 5.580752 3.473659 2.720896 11 12 13 14 15 11 H 0.000000 12 C 2.176607 0.000000 13 H 2.908088 1.124755 0.000000 14 H 2.284515 1.122049 1.801409 0.000000 15 O 4.399178 3.346982 2.782012 4.399583 0.000000 16 C 3.742422 3.104091 3.371285 4.173986 2.387759 17 C 4.173900 2.712557 2.820062 3.742435 2.387774 18 H 4.480131 4.082429 4.451527 5.097065 3.289006 19 H 5.097125 3.567543 3.730020 4.480113 3.288969 20 C 4.569575 2.938612 2.441365 3.959104 1.406878 21 O 5.350073 3.473596 2.720965 4.300970 2.230599 22 C 3.958899 3.479717 3.341345 4.569930 1.406881 23 O 4.300777 4.338051 4.186028 5.350522 2.230600 16 17 18 19 20 16 C 0.000000 17 C 1.495296 0.000000 18 H 1.101591 2.254136 0.000000 19 H 2.254117 1.101598 2.586494 0.000000 20 C 2.377431 1.497597 3.291090 2.221176 0.000000 21 O 3.588046 2.498978 4.475402 2.926094 1.221450 22 C 1.497589 2.377449 2.221185 3.291047 2.280109 23 O 2.498979 3.588065 2.926094 4.475352 3.405963 21 22 23 21 O 0.000000 22 C 3.405963 0.000000 23 O 4.433402 1.221451 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394529 0.8978420 0.6824540 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 472.4258493346 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) = -0.869212034533E-01 A.U. after 12 cycles Convg = 0.9315D-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=2.25D-01 Max=3.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.20D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.06D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.71D-05 Max=3.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.30D-06 Max=6.60D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.08D-06 Max=8.48D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.46D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.68 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 0.002977438 -0.003108989 -0.003170633 2 6 -0.043231757 -0.013153543 -0.027808756 3 6 -0.043229547 0.013153885 -0.027813577 4 6 0.002981204 0.003105920 -0.003168709 5 1 0.002105608 0.000754007 0.002885088 6 1 0.002105985 -0.000753889 0.002885682 7 1 -0.000709353 0.000671711 -0.000660943 8 1 -0.000708570 -0.000671756 -0.000660447 9 6 -0.000705386 -0.000008194 -0.003281483 10 1 0.000391881 0.000102944 0.001105295 11 1 0.001065124 -0.000447824 -0.001859582 12 6 -0.000713434 0.000007553 -0.003287170 13 1 0.000390931 -0.000103395 0.001103226 14 1 0.001062710 0.000448153 -0.001859633 15 8 0.001350095 -0.000000024 -0.007576992 16 6 0.036498576 -0.012309702 0.035197320 17 6 0.036501586 0.012309974 0.035196075 18 1 -0.001374006 0.001938723 0.000076302 19 1 -0.001374680 -0.001938413 0.000076812 20 6 0.004146442 0.000172777 0.002840859 21 8 -0.001839501 -0.001520284 -0.001528332 22 6 0.004146884 -0.000172119 0.002839452 23 8 -0.001838232 0.001522486 -0.001529855 ------------------------------------------------------------------- Cartesian Forces: Max 0.043231757 RMS 0.012816795 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 1.85719 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388038 0.675225 -0.671056 2 6 0 1.303348 1.320796 0.067591 3 6 0 1.303125 -1.320979 0.067880 4 6 0 2.387915 -0.675746 -0.670901 5 1 0 3.058861 1.280200 -1.293377 6 1 0 3.058625 -1.280978 -1.293095 7 1 0 1.262596 -2.426919 0.021028 8 1 0 1.263024 2.426737 0.020524 9 6 0 1.031017 -0.761259 1.443324 10 1 0 0.029620 -1.140137 1.787646 11 1 0 1.788672 -1.144300 2.176137 12 6 0 1.031374 0.761428 1.443216 13 1 0 0.030261 1.140829 1.787776 14 1 0 1.789456 1.144214 2.175721 15 8 0 -2.008382 0.000146 0.268291 16 6 0 -0.120194 -0.752080 -0.991664 17 6 0 -0.120048 0.751987 -0.991704 18 1 0 0.045366 -1.285060 -1.943308 19 1 0 0.045491 1.284850 -1.943426 20 6 0 -1.351736 1.140191 -0.228595 21 8 0 -1.823963 2.216388 0.103990 22 6 0 -1.351964 -1.140042 -0.228579 23 8 0 -1.824409 -2.216138 0.104027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462503 0.000000 3 C 2.389120 2.641774 0.000000 4 C 1.350971 2.389107 1.462494 0.000000 5 H 1.096942 2.221646 3.420784 2.159484 0.000000 6 H 2.159479 3.420774 2.221629 1.096944 2.561178 7 H 3.371779 3.748225 1.107674 2.193561 4.323998 8 H 2.193567 1.107677 3.748230 3.371773 2.503181 9 C 2.894063 2.510330 1.509694 2.513649 3.971051 10 H 3.860426 3.261466 2.147583 3.438265 4.952478 11 H 3.431679 3.279970 2.170650 2.946906 4.419175 12 C 2.513586 1.509704 2.510342 2.893987 3.445109 13 H 3.438278 2.147598 3.261706 3.860514 4.322655 14 H 2.946590 2.170644 3.279739 3.431277 3.696556 15 O 4.546055 3.570988 3.570940 4.546024 5.454751 16 C 2.903657 2.728609 1.863361 2.529689 3.785180 17 C 2.529665 1.863252 2.728613 2.903656 3.236585 18 H 3.308996 3.523737 2.372366 2.734560 4.010502 19 H 2.734611 2.372275 3.523824 3.309109 3.082691 20 C 3.794453 2.677651 3.632291 4.180699 4.539464 21 O 4.551575 3.253227 4.721540 5.167669 5.164403 22 C 4.180741 3.632371 2.677708 3.794457 5.142640 23 O 5.167731 4.721662 3.253318 4.551592 6.166315 6 7 8 9 10 6 H 0.000000 7 H 2.503162 0.000000 8 H 4.323995 4.853656 0.000000 9 C 3.445185 2.202493 3.498787 0.000000 10 H 4.322693 2.509378 4.167325 1.124678 0.000000 11 H 3.696895 2.562491 4.204198 1.121506 1.801446 12 C 3.970966 3.498805 2.202492 1.522687 2.176716 13 H 4.952566 4.167598 2.509272 2.176717 2.280966 14 H 4.418715 4.203959 2.562591 2.177720 2.909619 15 O 5.454702 4.080574 4.080665 3.346399 2.786061 16 C 3.236586 2.396401 3.611467 2.693425 2.810266 17 C 3.785202 3.611478 2.396306 3.089374 3.365609 18 H 3.082617 2.577617 4.372272 3.565832 3.733801 19 H 4.010658 4.372373 2.577478 4.077732 4.449911 20 C 5.142617 4.429596 2.924761 3.476829 3.342644 21 O 6.166286 5.576202 3.095270 4.337177 4.187687 22 C 4.539422 2.924770 4.429687 2.935529 2.444164 23 O 5.164349 3.095305 5.576334 3.473304 2.725761 11 12 13 14 15 11 H 0.000000 12 C 2.177722 0.000000 13 H 2.909407 1.124675 0.000000 14 H 2.288515 1.121506 1.801465 0.000000 15 O 4.400824 3.346658 2.786765 4.401222 0.000000 16 C 3.719216 3.089572 3.366159 4.156323 2.391356 17 C 4.156241 2.693455 2.810570 3.719225 2.391372 18 H 4.475350 4.077852 4.450411 5.090150 3.280367 19 H 5.090211 3.565850 3.734012 4.475329 3.280328 20 C 4.567691 2.935580 2.444519 3.955735 1.406337 21 O 5.351556 3.473238 2.725823 4.300979 2.229963 22 C 3.955536 3.477181 3.343442 4.568041 1.406340 23 O 4.300794 4.337605 4.188561 5.351999 2.229965 16 17 18 19 20 16 C 0.000000 17 C 1.504067 0.000000 18 H 1.103225 2.254434 0.000000 19 H 2.254415 1.103232 2.569910 0.000000 20 C 2.383203 1.500031 3.282374 2.216712 0.000000 21 O 3.593757 2.499668 4.466090 2.924814 1.221397 22 C 1.500023 2.383223 2.216722 3.282328 2.280233 23 O 2.499670 3.593778 2.924816 4.466039 3.405731 21 22 23 21 O 0.000000 22 C 3.405732 0.000000 23 O 4.432526 1.221398 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430884 0.9007297 0.6835669 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 472.7998797449 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) = -0.954826500615E-01 A.U. after 12 cycles Convg = 0.7516D-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=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.85D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.76D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.12D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.06 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 0.002375143 -0.002549527 -0.002742268 2 6 -0.044732148 -0.014075471 -0.029615269 3 6 -0.044730410 0.014076029 -0.029620848 4 6 0.002378588 0.002546704 -0.002740514 5 1 0.002120592 0.000791605 0.003089170 6 1 0.002120945 -0.000791419 0.003089737 7 1 -0.000867767 0.000756083 -0.000766671 8 1 -0.000867101 -0.000756126 -0.000766202 9 6 -0.001016547 0.000019545 -0.004236959 10 1 0.000449406 0.000068950 0.001172206 11 1 0.001169153 -0.000471400 -0.002115468 12 6 -0.001024540 -0.000020489 -0.004242923 13 1 0.000448526 -0.000069390 0.001170095 14 1 0.001166747 0.000471626 -0.002115607 15 8 0.001281984 0.000000058 -0.008480625 16 6 0.038016214 -0.011916334 0.037302657 17 6 0.038018268 0.011916289 0.037300637 18 1 -0.001093141 0.001998844 0.000371654 19 1 -0.001093781 -0.001998547 0.000372135 20 6 0.004951210 0.000162215 0.003673164 21 8 -0.002012259 -0.001696458 -0.001884192 22 6 0.004951705 -0.000161541 0.003671940 23 8 -0.002010785 0.001698753 -0.001885849 ------------------------------------------------------------------- Cartesian Forces: Max 0.044732148 RMS 0.013414772 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.12251 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388762 0.674388 -0.671933 2 6 0 1.287553 1.315760 0.057019 3 6 0 1.287330 -1.315943 0.057305 4 6 0 2.388640 -0.674910 -0.671777 5 1 0 3.067782 1.283655 -1.280295 6 1 0 3.067548 -1.284433 -1.280010 7 1 0 1.258690 -2.423707 0.017637 8 1 0 1.259120 2.423525 0.017135 9 6 0 1.030612 -0.761246 1.441682 10 1 0 0.031569 -1.139937 1.792624 11 1 0 1.793757 -1.146303 2.166905 12 6 0 1.030967 0.761414 1.441572 13 1 0 0.032207 1.140628 1.792746 14 1 0 1.794530 1.146218 2.166489 15 8 0 -2.008057 0.000146 0.265962 16 6 0 -0.106747 -0.756153 -0.978328 17 6 0 -0.106600 0.756060 -0.978369 18 1 0 0.041421 -1.276839 -1.941523 19 1 0 0.041543 1.276630 -1.941639 20 6 0 -1.349877 1.140247 -0.227173 21 8 0 -1.824508 2.215923 0.103451 22 6 0 -1.350105 -1.140097 -0.227156 23 8 0 -1.824954 -2.215672 0.103488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468125 0.000000 3 C 2.388799 2.631703 0.000000 4 C 1.349298 2.388787 1.468117 0.000000 5 H 1.096530 2.226803 3.423024 2.160442 0.000000 6 H 2.160436 3.423015 2.226787 1.096532 2.568088 7 H 3.369089 3.739786 1.108844 2.193255 4.324578 8 H 2.193259 1.108848 3.739790 3.369082 2.500777 9 C 2.893611 2.509435 1.513305 2.513643 3.967473 10 H 3.862924 3.258876 2.149244 3.441702 4.953305 11 H 3.424610 3.281710 2.176157 2.938403 4.405795 12 C 2.513580 1.513315 2.509448 2.893535 3.439464 13 H 3.441712 2.149259 3.259115 3.863008 4.321893 14 H 2.938091 2.176151 3.281485 3.424212 3.677007 15 O 4.546017 3.554651 3.554603 4.545987 5.459162 16 C 2.892731 2.703487 1.824651 2.515458 3.785451 17 C 2.515434 1.824543 2.703491 2.892732 3.232061 18 H 3.305928 3.502655 2.355660 2.735692 4.018982 19 H 2.735742 2.355569 3.502742 3.306043 3.097668 20 C 3.793713 2.658497 3.615060 4.179590 4.543715 21 O 4.552933 3.239965 4.707414 5.168028 5.168982 22 C 4.179630 3.615139 2.658553 3.793718 5.147951 23 O 5.168088 4.707534 3.240055 4.552950 6.172440 6 7 8 9 10 6 H 0.000000 7 H 2.500760 0.000000 8 H 4.324575 4.847233 0.000000 9 C 3.439541 2.200841 3.496329 0.000000 10 H 4.321936 2.510871 4.166235 1.124569 0.000000 11 H 3.677343 2.556836 4.201313 1.120986 1.801509 12 C 3.967387 3.496347 2.200838 1.522660 2.176504 13 H 4.953387 4.166504 2.510765 2.176507 2.280565 14 H 4.405337 4.201078 2.556932 2.178838 2.911068 15 O 5.459115 4.075336 4.075430 3.345974 2.791157 16 C 3.232064 2.374258 3.600958 2.673959 2.800821 17 C 3.785474 3.600968 2.374165 3.074429 3.360402 18 H 3.097596 2.575919 4.360256 3.562360 3.736669 19 H 4.019141 4.360356 2.575783 4.071616 4.447991 20 C 5.147930 4.423384 2.917766 3.473827 3.344729 21 O 6.172412 5.571323 3.091814 4.336601 4.190480 22 C 4.543675 2.917771 4.423476 2.931955 2.447149 23 O 5.168931 3.091845 5.571456 3.472805 2.730762 11 12 13 14 15 11 H 0.000000 12 C 2.178840 0.000000 13 H 2.910861 1.124566 0.000000 14 H 2.292522 1.120986 1.801527 0.000000 15 O 4.402467 3.346229 2.791853 4.402857 0.000000 16 C 3.695487 3.074624 3.360943 4.138085 2.394833 17 C 4.138007 2.673986 2.801114 3.695491 2.394850 18 H 4.468434 4.071733 4.448483 5.081374 3.271703 19 H 5.081436 3.562376 3.736873 4.468410 3.271663 20 C 4.565343 2.932002 2.447494 3.951829 1.405779 21 O 5.352967 3.472736 2.730818 4.300911 2.229298 22 C 3.951637 3.474176 3.345519 4.565688 1.405781 23 O 4.300733 4.337025 4.191347 5.353405 2.229299 16 17 18 19 20 16 C 0.000000 17 C 1.512214 0.000000 18 H 1.104904 2.254386 0.000000 19 H 2.254366 1.104911 2.553469 0.000000 20 C 2.388711 1.502542 3.273685 2.212249 0.000000 21 O 3.599193 2.500548 4.456793 2.923494 1.221338 22 C 1.502534 2.388731 2.212260 3.273638 2.280344 23 O 2.500551 3.599215 2.923496 4.456740 3.405470 21 22 23 21 O 0.000000 22 C 3.405471 0.000000 23 O 4.431596 1.221339 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469129 0.9037213 0.6847053 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 473.1979640127 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) = -0.104365184760 A.U. after 12 cycles Convg = 0.8043D-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=2.21D-01 Max=2.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.54D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.75D-04 Max=1.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.96D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.82D-05 Max=3.31D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.60D-06 Max=6.77D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.10D-06 Max=9.04D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.38D-07 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.58 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 0.001777489 -0.002080281 -0.002297975 2 6 -0.045444733 -0.014667488 -0.030805156 3 6 -0.045444353 0.014668600 -0.030811954 4 6 0.001780603 0.002077714 -0.002296346 5 1 0.002098826 0.000818490 0.003258355 6 1 0.002099150 -0.000818241 0.003258908 7 1 -0.001007501 0.000820355 -0.000862034 8 1 -0.001006917 -0.000820377 -0.000861574 9 6 -0.001298862 0.000045768 -0.005155899 10 1 0.000504413 0.000030302 0.001217190 11 1 0.001255603 -0.000484059 -0.002345126 12 6 -0.001306781 -0.000047006 -0.005161981 13 1 0.000503586 -0.000030746 0.001215030 14 1 0.001253194 0.000484180 -0.002345301 15 8 0.001212370 0.000000133 -0.009305860 16 6 0.038773365 -0.011417077 0.038777946 17 6 0.038773785 0.011416426 0.038774641 18 1 -0.000821882 0.002032950 0.000638128 19 1 -0.000822507 -0.002032683 0.000638541 20 6 0.005709326 0.000147700 0.004469895 21 8 -0.002149887 -0.001849219 -0.002233264 22 6 0.005709947 -0.000147038 0.004468885 23 8 -0.002148233 0.001851599 -0.002235047 ------------------------------------------------------------------- Cartesian Forces: Max 0.045444733 RMS 0.013778774 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.38784 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389270 0.673719 -0.672640 2 6 0 1.271946 1.310675 0.046342 3 6 0 1.271723 -1.310857 0.046625 4 6 0 2.389149 -0.674243 -0.672483 5 1 0 3.076392 1.287138 -1.266821 6 1 0 3.076159 -1.287914 -1.266535 7 1 0 1.254332 -2.420331 0.013945 8 1 0 1.254765 2.420149 0.013445 9 6 0 1.030124 -0.761224 1.439764 10 1 0 0.033699 -1.139906 1.797657 11 1 0 1.799073 -1.148302 2.156968 12 6 0 1.030476 0.761391 1.439651 13 1 0 0.034333 1.140595 1.797770 14 1 0 1.799837 1.148216 2.156551 15 8 0 -2.007756 0.000146 0.263474 16 6 0 -0.093423 -0.759963 -0.964849 17 6 0 -0.093276 0.759869 -0.964892 18 1 0 0.038600 -1.268649 -1.938716 19 1 0 0.038720 1.268440 -1.938830 20 6 0 -1.347804 1.140297 -0.225510 21 8 0 -1.825075 2.215431 0.102834 22 6 0 -1.348031 -1.140147 -0.225494 23 8 0 -1.825520 -2.215179 0.102870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473451 0.000000 3 C 2.388472 2.621532 0.000000 4 C 1.347962 2.388461 1.473443 0.000000 5 H 1.096117 2.231810 3.425135 2.161610 0.000000 6 H 2.161605 3.425127 2.231794 1.096118 2.575053 7 H 3.366397 3.731188 1.110091 2.192673 4.324996 8 H 2.192677 1.110095 3.731192 3.366390 2.498224 9 C 2.892851 2.508559 1.517004 2.513185 3.963408 10 H 3.865271 3.256641 2.151288 3.444790 4.953742 11 H 3.416837 3.283165 2.181300 2.928944 4.391497 12 C 2.513122 1.517014 2.508572 2.892775 3.433246 13 H 3.444796 2.151305 3.256878 3.865351 4.320569 14 H 2.928634 2.181294 3.282946 3.416442 3.656278 15 O 4.545750 3.538513 3.538464 4.545721 5.463215 16 C 2.881770 2.678484 1.786109 2.501197 3.785438 17 C 2.501174 1.786005 2.678488 2.881773 3.227379 18 H 3.301726 3.480590 2.337510 2.735277 4.026372 19 H 2.735328 2.337421 3.480676 3.301843 3.111173 20 C 3.792537 2.639322 3.597796 4.178175 4.547461 21 O 4.554003 3.226967 4.693402 5.168269 5.173207 22 C 4.178214 3.597875 2.639375 3.792542 5.152825 23 O 5.168328 4.693521 3.227054 4.554019 6.178271 6 7 8 9 10 6 H 0.000000 7 H 2.498209 0.000000 8 H 4.324993 4.840480 0.000000 9 C 3.433324 2.199060 3.493706 0.000000 10 H 4.320618 2.512183 4.165142 1.124434 0.000000 11 H 3.656612 2.550950 4.198191 1.120488 1.801589 12 C 3.963322 3.493724 2.199056 1.522615 2.176388 13 H 4.953819 4.165407 2.512076 2.176392 2.280501 14 H 4.391042 4.197959 2.551043 2.179955 2.912654 15 O 5.463169 4.069667 4.069763 3.345453 2.796600 16 C 3.227383 2.351872 3.589955 2.654151 2.791407 17 C 3.785463 3.589964 2.351783 3.059105 3.355137 18 H 3.111103 2.572404 4.347093 3.557348 3.738593 19 H 4.026533 4.347192 2.572271 4.064150 4.445390 20 C 5.152804 4.416619 2.910066 3.470369 3.346802 21 O 6.178244 5.566052 3.087930 4.335898 4.193537 22 C 4.547423 2.910068 4.416712 2.927847 2.449963 23 O 5.173157 3.087958 5.566185 3.472172 2.735911 11 12 13 14 15 11 H 0.000000 12 C 2.179957 0.000000 13 H 2.912452 1.124431 0.000000 14 H 2.296518 1.120488 1.801606 0.000000 15 O 4.404111 3.345705 2.797287 4.404494 0.000000 16 C 3.671251 3.059295 3.355667 4.119310 2.398168 17 C 4.119237 2.654176 2.791690 3.671252 2.398185 18 H 4.459638 4.064264 4.445874 5.070937 3.262982 19 H 5.071001 3.557361 3.738789 4.459611 3.262940 20 C 4.562534 2.927891 2.450299 3.947394 1.405200 21 O 5.354308 3.472101 2.735960 4.300777 2.228601 22 C 3.947209 3.470714 3.347583 4.562874 1.405203 23 O 4.300607 4.336320 4.194396 5.354741 2.228602 16 17 18 19 20 16 C 0.000000 17 C 1.519832 0.000000 18 H 1.106620 2.254021 0.000000 19 H 2.254001 1.106627 2.537089 0.000000 20 C 2.393967 1.505074 3.264998 2.207790 0.000000 21 O 3.604377 2.501564 4.447473 2.922143 1.221274 22 C 1.505067 2.393989 2.207801 3.264949 2.280444 23 O 2.501567 3.604400 2.922146 4.447419 3.405183 21 22 23 21 O 0.000000 22 C 3.405183 0.000000 23 O 4.430610 1.221275 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509106 0.9068070 0.6858635 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 473.6182847535 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) = -0.113402188682 A.U. after 12 cycles Convg = 0.6536D-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=2.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.92D-02 Max=2.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.57D-04 Max=1.03D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.84D-05 Max=3.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.07D-06 Max=8.86D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.30D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=9.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.24 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 0.001206144 -0.001684443 -0.001845050 2 6 -0.045171480 -0.014836977 -0.031230150 3 6 -0.045173423 0.014839006 -0.031238634 4 6 0.001208868 0.001682145 -0.001843526 5 1 0.002046033 0.000834770 0.003392083 6 1 0.002046328 -0.000834472 0.003392635 7 1 -0.001122673 0.000858414 -0.000943307 8 1 -0.001122139 -0.000858386 -0.000942847 9 6 -0.001535259 0.000069379 -0.006001428 10 1 0.000556295 -0.000011018 0.001240505 11 1 0.001323756 -0.000485247 -0.002541591 12 6 -0.001543064 -0.000070897 -0.006007455 13 1 0.000555501 0.000010558 0.001238296 14 1 0.001321336 0.000485264 -0.002541748 15 8 0.001140797 0.000000174 -0.010039976 16 6 0.038577075 -0.010759488 0.039449412 17 6 0.038575138 0.010757933 0.039444308 18 1 -0.000575925 0.002042695 0.000862624 19 1 -0.000576557 -0.002042485 0.000862932 20 6 0.006385493 0.000134023 0.005213273 21 8 -0.002255173 -0.001973461 -0.002565503 22 6 0.006386302 -0.000133397 0.005212562 23 8 -0.002253374 0.001975909 -0.002567416 ------------------------------------------------------------------- Cartesian Forces: Max 0.045173423 RMS 0.013843590 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= -0.0026619590 Current lowest Hessian eigenvalue = 0.0002900731 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65317 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389589 0.673177 -0.673191 2 6 0 1.256537 1.305583 0.035601 3 6 0 1.256312 -1.305765 0.035882 4 6 0 2.389468 -0.673701 -0.673034 5 1 0 3.084785 1.290688 -1.252798 6 1 0 3.084553 -1.291463 -1.252509 7 1 0 1.249536 -2.416838 0.009934 8 1 0 1.249971 2.416657 0.009435 9 6 0 1.029562 -0.761194 1.437559 10 1 0 0.036044 -1.140049 1.802772 11 1 0 1.804667 -1.150292 2.146253 12 6 0 1.029912 0.761361 1.437445 13 1 0 0.036675 1.140735 1.802875 14 1 0 1.805421 1.150206 2.145836 15 8 0 -2.007473 0.000146 0.260794 16 6 0 -0.080274 -0.763534 -0.951221 17 6 0 -0.080128 0.763440 -0.951266 18 1 0 0.036699 -1.260406 -1.935042 19 1 0 0.036816 1.260198 -1.935156 20 6 0 -1.345504 1.140344 -0.223593 21 8 0 -1.825669 2.214908 0.102130 22 6 0 -1.345731 -1.140194 -0.223577 23 8 0 -1.826114 -2.214656 0.102166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478557 0.000000 3 C 2.388161 2.611348 0.000000 4 C 1.346878 2.388151 1.478550 0.000000 5 H 1.095701 2.236668 3.427181 2.162964 0.000000 6 H 2.162959 3.427173 2.236653 1.095702 2.582150 7 H 3.363714 3.722516 1.111397 2.191898 4.325318 8 H 2.191901 1.111401 3.722521 3.363708 2.495512 9 C 2.891775 2.507703 1.520747 2.512290 3.958810 10 H 3.867474 3.254783 2.153698 3.447564 4.953767 11 H 3.408290 3.284299 2.185986 2.918477 4.376143 12 C 2.512227 1.520757 2.507717 2.891698 3.426382 13 H 3.447567 2.153716 3.255018 3.867549 4.318633 14 H 2.918171 2.185979 3.284086 3.407899 3.634174 15 O 4.545267 3.522590 3.522539 4.545239 5.466950 16 C 2.870830 2.653701 1.747812 2.486983 3.785283 17 C 2.486962 1.747713 2.653704 2.870835 3.222667 18 H 3.296529 3.457707 2.318200 2.733571 4.032910 19 H 2.733622 2.318116 3.457792 3.296648 3.123564 20 C 3.790950 2.620133 3.580533 4.176455 4.550750 21 O 4.554828 3.214232 4.679544 5.168397 5.177120 22 C 4.176492 3.580614 2.620183 3.790955 5.157320 23 O 5.168453 4.679663 3.214316 4.554845 6.183873 6 7 8 9 10 6 H 0.000000 7 H 2.495499 0.000000 8 H 4.325314 4.833495 0.000000 9 C 3.426461 2.197193 3.490968 0.000000 10 H 4.318689 2.513369 4.164112 1.124273 0.000000 11 H 3.634504 2.544832 4.194854 1.120014 1.801697 12 C 3.958723 3.490985 2.197189 1.522556 2.176373 13 H 4.953838 4.164373 2.513262 2.176377 2.280785 14 H 4.375691 4.194627 2.544922 2.181070 2.914388 15 O 5.466906 4.063601 4.063698 3.344846 2.802445 16 C 3.222671 2.329297 3.578550 2.634011 2.782044 17 C 3.785311 3.578559 2.329213 3.043421 3.349849 18 H 3.123496 2.567341 4.332875 3.550976 3.739751 19 H 4.033072 4.332973 2.567211 4.055463 4.442216 20 C 5.157301 4.409344 2.901683 3.466441 3.348883 21 O 6.183847 5.560437 3.083644 4.335078 4.196891 22 C 4.550714 2.901682 4.409438 2.923189 2.452629 23 O 5.177072 3.083668 5.560571 3.471414 2.741254 11 12 13 14 15 11 H 0.000000 12 C 2.181072 0.000000 13 H 2.914191 1.124270 0.000000 14 H 2.300498 1.120014 1.801714 0.000000 15 O 4.405777 3.345095 2.803123 4.406152 0.000000 16 C 3.646496 3.043607 3.350368 4.100001 2.401309 17 C 4.099933 2.634034 2.782317 3.646495 2.401326 18 H 4.449136 4.055574 4.442691 5.058952 3.254125 19 H 5.059017 3.550987 3.739939 4.449107 3.254081 20 C 4.559250 2.923230 2.452956 3.942412 1.404594 21 O 5.355591 3.471341 2.741297 4.300597 2.227868 22 C 3.942233 3.466783 3.349656 4.559584 1.404597 23 O 4.300434 4.335497 4.197743 5.356018 2.227869 16 17 18 19 20 16 C 0.000000 17 C 1.526974 0.000000 18 H 1.108363 2.253312 0.000000 19 H 2.253293 1.108369 2.520604 0.000000 20 C 2.398959 1.507561 3.256247 2.203321 0.000000 21 O 3.609303 2.502662 4.438050 2.920763 1.221205 22 C 1.507555 2.398980 2.203333 3.256197 2.280538 23 O 2.502666 3.609327 2.920767 4.437995 3.404868 21 22 23 21 O 0.000000 22 C 3.404869 0.000000 23 O 4.429563 1.221206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550770 0.9099809 0.6870356 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 474.0599439899 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) = -0.122378213378 A.U. after 12 cycles Convg = 0.5589D-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=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.25D-09 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 0.000679323 -0.001343713 -0.001381495 2 6 -0.043636421 -0.014465966 -0.030697410 3 6 -0.043641495 0.014469233 -0.030707874 4 6 0.000681575 0.001341695 -0.001380064 5 1 0.001964817 0.000838150 0.003485179 6 1 0.001965062 -0.000837819 0.003485740 7 1 -0.001207037 0.000862313 -0.001006403 8 1 -0.001206515 -0.000862210 -0.001005934 9 6 -0.001705083 0.000088264 -0.006734756 10 1 0.000604257 -0.000053612 0.001240755 11 1 0.001371709 -0.000472786 -0.002694669 12 6 -0.001712705 -0.000090037 -0.006740528 13 1 0.000603474 0.000053127 0.001238501 14 1 0.001369272 0.000472697 -0.002694743 15 8 0.001055662 0.000000200 -0.010660164 16 6 0.037167494 -0.009858896 0.039081526 17 6 0.037162660 0.009856194 0.039074257 18 1 -0.000366038 0.002024789 0.001033174 19 1 -0.000366695 -0.002024660 0.001033339 20 6 0.006938298 0.000126243 0.005886535 21 8 -0.002331450 -0.002060641 -0.002869557 22 6 0.006939384 -0.000125698 0.005886192 23 8 -0.002329548 0.002063133 -0.002871601 ------------------------------------------------------------------- Cartesian Forces: Max 0.043641495 RMS 0.013522841 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91851 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389740 0.672731 -0.673592 2 6 0 1.241352 1.300542 0.024837 3 6 0 1.241125 -1.300722 0.025113 4 6 0 2.389620 -0.673256 -0.673435 5 1 0 3.093101 1.294359 -1.237956 6 1 0 3.092870 -1.295132 -1.237665 7 1 0 1.244279 -2.413282 0.005549 8 1 0 1.244716 2.413101 0.005052 9 6 0 1.028934 -0.761158 1.435034 10 1 0 0.038667 -1.140382 1.808029 11 1 0 1.810638 -1.152271 2.134606 12 6 0 1.029281 0.761324 1.434917 13 1 0 0.039295 1.141066 1.808123 14 1 0 1.811381 1.152185 2.134188 15 8 0 -2.007207 0.000146 0.257865 16 6 0 -0.067377 -0.766866 -0.937427 17 6 0 -0.067234 0.766771 -0.937476 18 1 0 0.035527 -1.251989 -1.930618 19 1 0 0.035641 1.251782 -1.930731 20 6 0 -1.342948 1.140392 -0.221376 21 8 0 -1.826303 2.214348 0.101323 22 6 0 -1.343175 -1.140241 -0.221360 23 8 0 -1.826747 -2.214096 0.101358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483491 0.000000 3 C 2.387891 2.601264 0.000000 4 C 1.345987 2.387882 1.483483 0.000000 5 H 1.095282 2.241352 3.429228 2.164504 0.000000 6 H 2.164499 3.429221 2.241338 1.095284 2.589491 7 H 3.361070 3.713875 1.112736 2.191008 4.325627 8 H 2.191010 1.112740 3.713879 3.361064 2.492626 9 C 2.890352 2.506867 1.524477 2.510942 3.953582 10 H 3.869544 3.253357 2.156480 3.450051 4.953338 11 H 3.398819 3.285042 2.190055 2.906849 4.359459 12 C 2.510879 1.524486 2.506883 2.890275 3.418733 13 H 3.450049 2.156498 3.253590 3.869615 4.315997 14 H 2.906546 2.190047 3.284835 3.398432 3.610316 15 O 4.544572 3.506918 3.506864 4.544544 5.470431 16 C 2.859979 2.629240 1.709873 2.472912 3.785180 17 C 2.472893 1.709782 2.629241 2.859988 3.218129 18 H 3.290438 3.434128 2.297983 2.730787 4.038865 19 H 2.730839 2.297904 3.434209 3.290559 3.135253 20 C 3.788953 2.600938 3.563317 4.174415 4.553644 21 O 4.555448 3.201782 4.665902 5.168416 5.180791 22 C 4.174451 3.563400 2.600982 3.788958 5.161520 23 O 5.168471 4.666023 3.201860 4.555464 6.189340 6 7 8 9 10 6 H 0.000000 7 H 2.492615 0.000000 8 H 4.325623 4.826383 0.000000 9 C 3.418812 2.195293 3.488170 0.000000 10 H 4.316058 2.514500 4.163234 1.124084 0.000000 11 H 3.610643 2.538463 4.191318 1.119568 1.801853 12 C 3.953494 3.488186 2.195289 1.522483 2.176468 13 H 4.953403 4.163490 2.514394 2.176474 2.281448 14 H 4.359010 4.191094 2.538550 2.182183 2.916292 15 O 5.470388 4.057150 4.057250 3.344169 2.808810 16 C 3.218132 2.306585 3.566798 2.613523 2.772777 17 C 3.785210 3.566805 2.306507 3.027367 3.344584 18 H 3.135186 2.560942 4.317620 3.543357 3.740314 19 H 4.039030 4.317717 2.560817 4.045606 4.438556 20 C 5.161502 4.401572 2.892588 3.461995 3.351010 21 O 6.189314 5.554513 3.078950 4.334144 4.200615 22 C 4.553609 2.892583 4.401668 2.917918 2.455180 23 O 5.180744 3.078971 5.554648 3.470538 2.746881 11 12 13 14 15 11 H 0.000000 12 C 2.182185 0.000000 13 H 2.916100 1.124081 0.000000 14 H 2.304456 1.119568 1.801869 0.000000 15 O 4.407512 3.344414 2.809479 4.407879 0.000000 16 C 3.621169 3.027548 3.345091 4.080112 2.404158 17 C 4.080050 2.613546 2.773041 3.621168 2.404174 18 H 4.437004 4.045714 4.439021 5.045430 3.245006 19 H 5.045498 3.543368 3.740494 4.436974 3.244962 20 C 4.555443 2.917956 2.455496 3.936828 1.403949 21 O 5.356837 3.470463 2.746918 4.300405 2.227089 22 C 3.936656 3.462334 3.351774 4.555771 1.403952 23 O 4.300249 4.334559 4.201460 5.357259 2.227089 16 17 18 19 20 16 C 0.000000 17 C 1.533637 0.000000 18 H 1.110117 2.252173 0.000000 19 H 2.252155 1.110124 2.503771 0.000000 20 C 2.403631 1.509913 3.247335 2.198820 0.000000 21 O 3.613926 2.503779 4.428396 2.919352 1.221127 22 C 1.509907 2.403652 2.198833 3.247284 2.280633 23 O 2.503784 3.613949 2.919356 4.428338 3.404527 21 22 23 21 O 0.000000 22 C 3.404528 0.000000 23 O 4.428444 1.221128 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594211 0.9132424 0.6882146 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 474.5231325681 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) = -0.131019395238 A.U. after 12 cycles Convg = 0.5040D-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=2.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.89D-02 Max=2.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-03 Max=3.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.64D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.72D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.80D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-07 Max=7.56D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.35D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.97 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 0.000218708 -0.001042206 -0.000899616 2 6 -0.040528194 -0.013423242 -0.028994665 3 6 -0.040536793 0.013427895 -0.029007012 4 6 0.000220358 0.001040483 -0.000898297 5 1 0.001855246 0.000823472 0.003526938 6 1 0.001855424 -0.000823131 0.003527514 7 1 -0.001252278 0.000822326 -0.001046011 8 1 -0.001251729 -0.000822129 -0.001045525 9 6 -0.001779879 0.000098464 -0.007308877 10 1 0.000647040 -0.000096286 0.001214461 11 1 0.001395566 -0.000442551 -0.002788978 12 6 -0.001787242 -0.000100452 -0.007314188 13 1 0.000646249 0.000095763 0.001212174 14 1 0.001393110 0.000442358 -0.002788900 15 8 0.000932442 0.000000193 -0.011128273 16 6 0.034258729 -0.008620804 0.037400748 17 6 0.034250884 0.008616904 0.037391315 18 1 -0.000201377 0.001971152 0.001136841 19 1 -0.000202071 -0.001971135 0.001136833 20 6 0.007313563 0.000129938 0.006468213 21 8 -0.002382351 -0.002096831 -0.003130426 22 6 0.007314995 -0.000129507 0.006468328 23 8 -0.002380400 0.002099327 -0.003132597 ------------------------------------------------------------------- Cartesian Forces: Max 0.040536793 RMS 0.012721577 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18384 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389740 0.672361 -0.673832 2 6 0 1.226458 1.295632 0.014091 3 6 0 1.226227 -1.295810 0.014362 4 6 0 2.389621 -0.672886 -0.673674 5 1 0 3.101556 1.298227 -1.221860 6 1 0 3.101326 -1.298999 -1.221566 7 1 0 1.238492 -2.409736 0.000688 8 1 0 1.238932 2.409557 0.000194 9 6 0 1.028250 -0.761117 1.432115 10 1 0 0.041680 -1.140940 1.813531 11 1 0 1.817160 -1.154226 2.121752 12 6 0 1.028594 0.761283 1.431997 13 1 0 0.042304 1.141622 1.813614 14 1 0 1.817892 1.154138 2.121335 15 8 0 -2.006967 0.000146 0.254588 16 6 0 -0.054861 -0.769921 -0.923437 17 6 0 -0.054722 0.769824 -0.923489 18 1 0 0.034894 -1.243227 -1.925519 19 1 0 0.035005 1.243019 -1.925633 20 6 0 -1.340081 1.140448 -0.218773 21 8 0 -1.827002 2.213743 0.100383 22 6 0 -1.340307 -1.140298 -0.218757 23 8 0 -1.827446 -2.213489 0.100417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488264 0.000000 3 C 2.387692 2.591442 0.000000 4 C 1.345248 2.387683 1.488258 0.000000 5 H 1.094863 2.245790 3.431346 2.166252 0.000000 6 H 2.166248 3.431339 2.245779 1.094864 2.597226 7 H 3.358523 3.705412 1.114078 2.190093 4.326040 8 H 2.190096 1.114081 3.705416 3.358517 2.489546 9 C 2.888517 2.506052 1.528108 2.509076 3.947541 10 H 3.871489 3.252471 2.159664 3.452259 4.952371 11 H 3.388150 3.285265 2.193249 2.893753 4.340961 12 C 2.509012 1.528115 2.506068 2.888440 3.410050 13 H 3.452253 2.159681 3.252700 3.871555 4.312500 14 H 2.893454 2.193238 3.285065 3.387767 3.584064 15 O 4.543663 3.491585 3.491527 4.543636 5.473749 16 C 2.849308 2.605235 1.672488 2.459124 3.785402 17 C 2.459110 1.672410 2.605233 2.849321 3.214083 18 H 3.283520 3.409944 2.277099 2.727113 4.044570 19 H 2.727166 2.277029 3.410021 3.283643 3.146758 20 C 3.786522 2.581749 3.546215 4.172024 4.556229 21 O 4.555895 3.189670 4.652588 5.168336 5.184321 22 C 4.172059 3.546302 2.581787 3.786526 5.165536 23 O 5.168390 4.652710 3.189743 4.555911 6.194807 6 7 8 9 10 6 H 0.000000 7 H 2.489537 0.000000 8 H 4.326037 4.819293 0.000000 9 C 3.410130 2.193429 3.485392 0.000000 10 H 4.312567 2.515672 4.162647 1.123861 0.000000 11 H 3.584385 2.531813 4.187589 1.119157 1.802084 12 C 3.947452 3.485407 2.193424 1.522400 2.176699 13 H 4.952430 4.162897 2.515565 2.176705 2.282562 14 H 4.340516 4.187368 2.531899 2.183292 2.918400 15 O 5.473707 4.050309 4.050412 3.343446 2.815908 16 C 3.214082 2.283805 3.554725 2.592649 2.763687 17 C 3.785435 3.554731 2.283737 3.010893 3.339400 18 H 3.146691 2.553364 4.301268 3.534529 3.740455 19 H 4.044736 4.301362 2.553245 4.034547 4.434485 20 C 5.165519 4.393291 2.882688 3.456930 3.353245 21 O 6.194782 5.548311 3.073814 4.333101 4.204848 22 C 4.556195 2.882678 4.393390 2.911909 2.457658 23 O 5.184276 3.073830 5.548447 3.469553 2.752953 11 12 13 14 15 11 H 0.000000 12 C 2.183294 0.000000 13 H 2.918215 1.123858 0.000000 14 H 2.308364 1.119158 1.802098 0.000000 15 O 4.409402 3.343688 2.816567 4.409761 0.000000 16 C 3.595181 3.011067 3.339893 4.059537 2.406546 17 C 4.059483 2.592674 2.763943 3.595182 2.406560 18 H 4.423212 4.034651 4.434938 5.030256 3.235435 19 H 5.030327 3.534539 3.740629 4.423182 3.235390 20 C 4.551017 2.911945 2.457964 3.930532 1.403245 21 O 5.358084 3.469476 2.752982 4.300263 2.226247 22 C 3.930365 3.457265 3.353998 4.551339 1.403247 23 O 4.300115 4.333513 4.205684 5.358499 2.226247 16 17 18 19 20 16 C 0.000000 17 C 1.539745 0.000000 18 H 1.111865 2.250438 0.000000 19 H 2.250422 1.111871 2.486246 0.000000 20 C 2.407872 1.511997 3.238123 2.194254 0.000000 21 O 3.618140 2.504834 4.418322 2.917895 1.221030 22 C 1.511993 2.407891 2.194267 3.238071 2.280745 23 O 2.504839 3.618161 2.917899 4.418263 3.404159 21 22 23 21 O 0.000000 22 C 3.404160 0.000000 23 O 4.427232 1.221031 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639709 0.9165958 0.6893906 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 475.0091719851 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) = -0.138993026991 A.U. after 12 cycles Convg = 0.4059D-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=2.17D-01 Max=2.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.88D-02 Max=1.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.51D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.55D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-07 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-07 Max=6.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-08 Max=7.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=8.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.05 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 -0.000144526 -0.000766599 -0.000387328 2 6 -0.035554577 -0.011585076 -0.025928072 3 6 -0.035566310 0.011590937 -0.025941568 4 6 -0.000143613 0.000765181 -0.000386139 5 1 0.001714788 0.000781574 0.003498977 6 1 0.001714872 -0.000781251 0.003499565 7 1 -0.001246218 0.000727739 -0.001054536 8 1 -0.001245615 -0.000727445 -0.001054037 9 6 -0.001717801 0.000093163 -0.007660237 10 1 0.000682516 -0.000137534 0.001155314 11 1 0.001388129 -0.000388069 -0.002801051 12 6 -0.001724820 -0.000095315 -0.007664885 13 1 0.000681689 0.000136960 0.001153023 14 1 0.001385665 0.000387784 -0.002800754 15 8 0.000728766 0.000000162 -0.011381297 16 6 0.029596555 -0.006967060 0.034125191 17 6 0.029586343 0.006962242 0.034114203 18 1 -0.000091942 0.001868405 0.001158826 19 1 -0.000092670 -0.001868530 0.001158640 20 6 0.007434620 0.000151228 0.006924549 21 8 -0.002412109 -0.002059271 -0.003325652 22 6 0.007436429 -0.000150940 0.006925208 23 8 -0.002410172 0.002061716 -0.003327941 ------------------------------------------------------------------- Cartesian Forces: Max 0.035566310 RMS 0.011353592 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44915 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389604 0.672054 -0.673864 2 6 0 1.211995 1.290995 0.003422 3 6 0 1.211758 -1.291170 0.003687 4 6 0 2.389485 -0.672580 -0.673705 5 1 0 3.110493 1.302388 -1.203785 6 1 0 3.110263 -1.303159 -1.203488 7 1 0 1.232049 -2.406329 -0.004838 8 1 0 1.232492 2.406151 -0.005329 9 6 0 1.027532 -0.761077 1.428664 10 1 0 0.045288 -1.141799 1.819440 11 1 0 1.824538 -1.156106 2.107230 12 6 0 1.027873 0.761242 1.428544 13 1 0 0.045908 1.142478 1.819511 14 1 0 1.825257 1.156017 2.106815 15 8 0 -2.006785 0.000146 0.250784 16 6 0 -0.042957 -0.772604 -0.909207 17 6 0 -0.042822 0.772504 -0.909264 18 1 0 0.034571 -1.233875 -1.919794 19 1 0 0.034678 1.233666 -1.919909 20 6 0 -1.336806 1.140527 -0.215613 21 8 0 -1.827814 2.213078 0.099252 22 6 0 -1.337031 -1.140377 -0.215597 23 8 0 -1.828257 -2.212824 0.099285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.387603 2.582165 0.000000 4 C 1.344634 2.387595 1.492835 0.000000 5 H 1.094449 2.249839 3.433617 2.168256 0.000000 6 H 2.168252 3.433611 2.249830 1.094450 2.605547 7 H 3.356185 3.697388 1.115376 2.189276 4.326732 8 H 2.189279 1.115379 3.697391 3.356180 2.486258 9 C 2.886127 2.505263 1.531502 2.506532 3.940356 10 H 3.873299 3.252324 2.163312 3.454157 4.950699 11 H 3.375789 3.284741 2.195139 2.878639 4.319803 12 C 2.506469 1.531507 2.505280 2.886050 3.399898 13 H 3.454146 2.163329 3.252547 3.873359 4.307850 14 H 2.878348 2.195124 3.284548 3.375413 3.554340 15 O 4.542541 3.476784 3.476719 4.542514 5.477056 16 C 2.838975 2.581906 1.636031 2.445862 3.786372 17 C 2.445854 1.635969 2.581900 2.838992 3.211062 18 H 3.275834 3.385270 2.255844 2.722757 4.050505 19 H 2.722813 2.255785 3.385341 3.275959 3.158828 20 C 3.783596 2.562617 3.529366 4.169227 4.558635 21 O 4.556213 3.178027 4.639815 5.168180 5.187884 22 C 4.169260 3.529458 2.562646 3.783599 5.169535 23 O 5.168233 4.639942 3.178093 4.556227 6.200480 6 7 8 9 10 6 H 0.000000 7 H 2.486249 0.000000 8 H 4.326730 4.812480 0.000000 9 C 3.399977 2.191714 3.482769 0.000000 10 H 4.307923 2.517027 4.162594 1.123592 0.000000 11 H 3.554654 2.524863 4.183671 1.118802 1.802432 12 C 3.940265 3.482783 2.191709 1.522319 2.177117 13 H 4.950750 4.162837 2.516921 2.177124 2.284278 14 H 4.319363 4.183454 2.524948 2.184377 2.920759 15 O 5.477015 4.043082 4.043188 3.342745 2.824132 16 C 3.211057 2.261102 3.542350 2.571327 2.754924 17 C 3.786409 3.542353 2.261045 2.993901 3.334389 18 H 3.158761 2.544732 4.283687 3.524441 3.740382 19 H 4.050674 4.283778 2.544621 4.022151 4.430087 20 C 5.169519 4.384476 2.871814 3.451064 3.355688 21 O 6.200456 5.541887 3.068173 4.331967 4.209841 22 C 4.558602 2.871799 4.384578 2.904931 2.460118 23 O 5.187840 3.068184 5.542026 3.468479 2.759745 11 12 13 14 15 11 H 0.000000 12 C 2.184379 0.000000 13 H 2.920582 1.123588 0.000000 14 H 2.312124 1.118803 1.802445 0.000000 15 O 4.411615 3.342983 2.824779 4.411965 0.000000 16 C 3.568404 2.994068 3.334867 4.038093 2.408182 17 C 4.038046 2.571355 2.755171 3.568408 2.408194 18 H 4.407602 4.022252 4.430528 5.013155 3.225113 19 H 5.013228 3.524452 3.740548 4.407574 3.225066 20 C 4.545792 2.904965 2.460413 3.923335 1.402450 21 O 5.359389 3.468400 2.759766 4.300304 2.225322 22 C 3.923174 3.451395 3.356428 4.546107 1.402452 23 O 4.300163 4.332375 4.210667 5.359797 2.225322 16 17 18 19 20 16 C 0.000000 17 C 1.545108 0.000000 18 H 1.113583 2.247825 0.000000 19 H 2.247813 1.113588 2.467540 0.000000 20 C 2.411470 1.513601 3.228420 2.189582 0.000000 21 O 3.621739 2.505704 4.407551 2.916356 1.220898 22 C 1.513599 2.411486 2.189594 3.228366 2.280904 23 O 2.505710 3.621758 2.916359 4.407489 3.403769 21 22 23 21 O 0.000000 22 C 3.403770 0.000000 23 O 4.425901 1.220899 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687791 0.9200476 0.6905434 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 475.5201645420 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) = -0.145921689623 A.U. after 12 cycles Convg = 0.3997D-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=2.17D-01 Max=2.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=2.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.86D-06 Max=4.72D-05 LinEq1: Iter= 7 NonCon= 44 RMS=9.10D-07 Max=6.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-07 Max=6.22D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=7.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.26 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 -0.000360913 -0.000505104 0.000171724 2 6 -0.028534600 -0.008875497 -0.021388833 3 6 -0.028547928 0.008881894 -0.021401877 4 6 -0.000360857 0.000503996 0.000172748 5 1 0.001537002 0.000696825 0.003370534 6 1 0.001536968 -0.000696552 0.003371121 7 1 -0.001170444 0.000569233 -0.001020525 8 1 -0.001169776 -0.000568875 -0.001020034 9 6 -0.001454435 0.000061492 -0.007694469 10 1 0.000706873 -0.000174621 0.001052663 11 1 0.001336382 -0.000300084 -0.002694297 12 6 -0.001461049 -0.000063748 -0.007698294 13 1 0.000705983 0.000173977 0.001050423 14 1 0.001333936 0.000299738 -0.002693728 15 8 0.000373326 0.000000126 -0.011311626 16 6 0.023060294 -0.004879714 0.029012803 17 6 0.023049399 0.004874733 0.029001688 18 1 -0.000050386 0.001696245 0.001083258 19 1 -0.000051117 -0.001696523 0.001082927 20 6 0.007185020 0.000196231 0.007195312 21 8 -0.002426342 -0.001909742 -0.003417848 22 6 0.007187157 -0.000196080 0.007196554 23 8 -0.002424492 0.001912049 -0.003420222 ------------------------------------------------------------------- Cartesian Forces: Max 0.029012803 RMS 0.009371867 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.71441 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389363 0.671807 -0.673562 2 6 0 1.198290 1.286916 -0.007063 3 6 0 1.198046 -1.287088 -0.006804 4 6 0 2.389244 -0.672334 -0.673402 5 1 0 3.120527 1.306941 -1.182455 6 1 0 3.120296 -1.307711 -1.182154 7 1 0 1.224763 -2.403325 -0.011371 8 1 0 1.225211 2.403150 -0.011859 9 6 0 1.026860 -0.761054 1.424418 10 1 0 0.049897 -1.143117 1.826008 11 1 0 1.833329 -1.157754 2.090279 12 6 0 1.027197 0.761217 1.424296 13 1 0 0.050512 1.143790 1.826065 14 1 0 1.834031 1.157663 2.089869 15 8 0 -2.006765 0.000146 0.246127 16 6 0 -0.032128 -0.774718 -0.894717 17 6 0 -0.031999 0.774616 -0.894781 18 1 0 0.034164 -1.223587 -1.913479 19 1 0 0.034267 1.223376 -1.913597 20 6 0 -1.332972 1.140659 -0.211560 21 8 0 -1.828843 2.212342 0.097823 22 6 0 -1.333196 -1.140509 -0.211542 23 8 0 -1.829285 -2.212087 0.097855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497076 0.000000 3 C 2.387692 2.574004 0.000000 4 C 1.344141 2.387685 1.497073 0.000000 5 H 1.094060 2.253207 3.436143 2.170585 0.000000 6 H 2.170581 3.436137 2.253202 1.094061 2.614652 7 H 3.354285 3.690339 1.116566 2.188751 4.327983 8 H 2.188755 1.116568 3.690341 3.354282 2.482778 9 C 2.882885 2.504537 1.534410 2.502961 3.931391 10 H 3.874906 3.253308 2.167527 3.455609 4.947969 11 H 3.360846 3.283068 2.195011 2.860526 4.294461 12 C 2.502898 1.534412 2.504554 2.882807 3.387477 13 H 3.455593 2.167541 3.253523 3.874959 4.301488 14 H 2.860244 2.194993 3.282883 3.360479 3.519298 15 O 4.541245 3.462984 3.462912 4.541218 5.480664 16 C 2.829305 2.559726 1.601324 2.433620 3.788843 17 C 2.433620 1.601283 2.559714 2.829327 3.210069 18 H 3.267549 3.360393 2.234740 2.718100 4.057536 19 H 2.718160 2.234695 3.360456 3.267677 3.172783 20 C 3.780085 2.543717 3.513108 4.165949 4.561133 21 O 4.556484 3.167167 4.628068 5.168017 5.191832 22 C 4.165981 3.513207 2.543735 3.780087 5.173811 23 O 5.168068 4.628201 3.167224 4.556497 6.206721 6 7 8 9 10 6 H 0.000000 7 H 2.482770 0.000000 8 H 4.327981 4.806475 0.000000 9 C 3.387555 2.190368 3.480578 0.000000 10 H 4.301567 2.518809 4.163547 1.123255 0.000000 11 H 3.519601 2.517684 4.179573 1.118542 1.802965 12 C 3.931299 3.480589 2.190364 1.522271 2.177837 13 H 4.948011 4.163780 2.518703 2.177845 2.286907 14 H 4.294028 4.179360 2.517769 2.185366 2.923413 15 O 5.480623 4.035561 4.035673 3.342256 2.834243 16 C 3.210059 2.238848 3.529757 2.549516 2.746779 17 C 3.788883 3.529756 2.238805 2.976264 3.329729 18 H 3.172715 2.535217 4.264736 3.512968 3.740386 19 H 4.057706 4.264822 2.535117 4.008185 4.425514 20 C 5.173795 4.375147 2.859731 3.444088 3.358517 21 O 6.206697 5.535415 3.061974 4.330817 4.216088 22 C 4.561099 2.859708 4.375252 2.896587 2.462634 23 O 5.191788 3.061979 5.535557 3.467395 2.767768 11 12 13 14 15 11 H 0.000000 12 C 2.185368 0.000000 13 H 2.923244 1.123252 0.000000 14 H 2.315417 1.118543 1.802977 0.000000 15 O 4.414517 3.342490 2.834875 4.414855 0.000000 16 C 3.540742 2.976423 3.330189 4.015520 2.408554 17 C 4.015481 2.549548 2.747016 3.540753 2.408563 18 H 4.389922 4.008280 4.425939 4.993663 3.213536 19 H 4.993739 3.512980 3.740543 4.389899 3.213489 20 C 4.539453 2.896618 2.462915 3.914942 1.401515 21 O 5.360871 3.467313 2.767778 4.300843 2.224289 22 C 3.914788 3.444413 3.359243 4.539759 1.401517 23 O 4.300711 4.331221 4.216902 5.361271 2.224289 16 17 18 19 20 16 C 0.000000 17 C 1.549334 0.000000 18 H 1.115237 2.243867 0.000000 19 H 2.243859 1.115241 2.446963 0.000000 20 C 2.414036 1.514367 3.217958 2.184746 0.000000 21 O 3.624341 2.506185 4.395650 2.914625 1.220701 22 C 1.514367 2.414048 2.184757 3.217902 2.281168 23 O 2.506193 3.624356 2.914625 4.395585 3.403377 21 22 23 21 O 0.000000 22 C 3.403378 0.000000 23 O 4.424430 1.220702 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739282 0.9235875 0.6916204 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 476.0565151599 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) = -0.151425363391 A.U. after 12 cycles Convg = 0.3712D-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=2.38D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.87D-02 Max=1.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=3.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.98D-04 Max=5.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.18D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.51D-06 Max=4.47D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.81D-07 Max=6.22D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.03D-07 Max=6.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.38D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=6.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.61 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 -0.000345043 -0.000247248 0.000795265 2 6 -0.019604726 -0.005363023 -0.015499139 3 6 -0.019616881 0.005368707 -0.015509306 4 6 -0.000345868 0.000246424 0.000796093 5 1 0.001307428 0.000542487 0.003088798 6 1 0.001307264 -0.000542295 0.003089345 7 1 -0.000997300 0.000346001 -0.000926178 8 1 -0.000996598 -0.000345657 -0.000925743 9 6 -0.000888180 -0.000011647 -0.007258271 10 1 0.000712773 -0.000201244 0.000888606 11 1 0.001216409 -0.000167504 -0.002410617 12 6 -0.000894406 0.000009354 -0.007261208 13 1 0.000711787 0.000200511 0.000886517 14 1 0.001214050 0.000167174 -0.002409770 15 8 -0.000255676 0.000000120 -0.010723514 16 6 0.014889983 -0.002495638 0.021974589 17 6 0.014881101 0.002491741 0.021965546 18 1 -0.000092007 0.001424181 0.000897285 19 1 -0.000092665 -0.001424581 0.000896904 20 6 0.006375513 0.000268315 0.007160624 21 8 -0.002433202 -0.001582883 -0.003337919 22 6 0.006377766 -0.000268226 0.007162398 23 8 -0.002431524 0.001584933 -0.003340304 ------------------------------------------------------------------- Cartesian Forces: Max 0.021974589 RMS 0.006836992 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 = 0.26509 NET REACTION COORDINATE UP TO THIS POINT = 3.97950 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389154 0.671638 -0.672554 2 6 0 1.186212 1.284071 -0.017108 3 6 0 1.185959 -1.284238 -0.016857 4 6 0 2.389034 -0.672165 -0.672394 5 1 0 3.132882 1.311828 -1.155604 6 1 0 3.132649 -1.312596 -1.155298 7 1 0 1.216533 -2.401356 -0.019518 8 1 0 1.216987 2.401183 -0.020003 9 6 0 1.026535 -0.761097 1.418875 10 1 0 0.056381 -1.145221 1.833562 11 1 0 1.844576 -1.158653 2.069813 12 6 0 1.026867 0.761258 1.418752 13 1 0 0.056986 1.145887 1.833599 14 1 0 1.845256 1.158558 2.069411 15 8 0 -2.007281 0.000146 0.239985 16 6 0 -0.023430 -0.775881 -0.880156 17 6 0 -0.023307 0.775777 -0.880225 18 1 0 0.032686 -1.212011 -1.906709 19 1 0 0.032783 1.211796 -1.906830 20 6 0 -1.328404 1.140912 -0.205913 21 8 0 -1.830352 2.211571 0.095886 22 6 0 -1.328626 -1.140762 -0.205895 23 8 0 -1.830793 -2.211315 0.095917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500584 0.000000 3 C 2.388110 2.568309 0.000000 4 C 1.343803 2.388103 1.500584 0.000000 5 H 1.093760 2.255320 3.439013 2.173253 0.000000 6 H 2.173249 3.439007 2.255317 1.093760 2.624424 7 H 3.353325 3.685552 1.117539 2.188860 4.330222 8 H 2.188864 1.117540 3.685554 3.353323 2.479302 9 C 2.878114 2.504048 1.536366 2.497543 3.919395 10 H 3.876006 3.256218 2.172400 3.456134 4.943385 11 H 3.341722 3.279570 2.191743 2.837746 4.262196 12 C 2.497482 1.536365 2.504064 2.878036 3.371310 13 H 3.456114 2.172410 3.256420 3.876050 4.292319 14 H 2.837479 2.191724 3.279396 3.341367 3.475944 15 O 4.540074 3.451515 3.451434 4.540046 5.485385 16 C 2.821165 2.539978 1.570456 2.423613 3.794299 17 C 2.423621 1.570435 2.539959 2.821191 3.213209 18 H 3.259481 3.336410 2.215129 2.714284 4.067571 19 H 2.714349 2.215100 3.336465 3.259610 3.191388 20 C 3.776004 2.525754 3.498445 4.162234 4.564449 21 O 4.556987 3.157956 4.618607 5.168115 5.197063 22 C 4.162265 3.498551 2.525759 3.776003 5.179015 23 O 5.168165 4.618746 3.158003 4.556998 6.214251 6 7 8 9 10 6 H 0.000000 7 H 2.479293 0.000000 8 H 4.330221 4.802540 0.000000 9 C 3.371385 2.189869 3.479462 0.000000 10 H 4.292403 2.521455 4.166496 1.122815 0.000000 11 H 3.476229 2.510787 4.175360 1.118464 1.803785 12 C 3.919301 3.479471 2.189866 1.522355 2.179122 13 H 4.943415 4.166716 2.521351 2.179130 2.291107 14 H 4.261775 4.175153 2.510874 2.185995 2.926277 15 O 5.485343 4.028341 4.028459 3.342650 2.847815 16 C 3.213191 2.218192 3.517419 2.527486 2.739898 17 C 3.794341 3.517413 2.218165 2.958042 3.325841 18 H 3.191317 2.525376 4.244691 3.500081 3.740941 19 H 4.067742 4.244771 2.525292 3.992513 4.421155 20 C 5.178999 4.365674 2.846377 3.435595 3.362066 21 O 6.214226 5.529551 3.055432 4.329995 4.224610 22 C 4.564413 2.846343 4.365785 2.886313 2.465288 23 O 5.197018 3.055428 5.529697 3.466652 2.778019 11 12 13 14 15 11 H 0.000000 12 C 2.185998 0.000000 13 H 2.926120 1.122812 0.000000 14 H 2.317211 1.118465 1.803795 0.000000 15 O 4.419037 3.342878 2.848425 4.419362 0.000000 16 C 3.512588 2.958191 3.326278 3.991739 2.406782 17 C 3.991707 2.527522 2.740122 3.512605 2.406788 18 H 4.370185 3.992602 4.421558 4.971371 3.199857 19 H 4.971449 3.500097 3.741087 4.370169 3.199808 20 C 4.531526 2.886342 2.465550 3.905064 1.400374 21 O 5.362825 3.466566 2.778016 4.302758 2.223167 22 C 3.904917 3.435913 3.362769 4.531822 1.400376 23 O 4.302639 4.330393 4.225405 5.363213 2.223165 16 17 18 19 20 16 C 0.000000 17 C 1.551659 0.000000 18 H 1.116767 2.237880 0.000000 19 H 2.237874 1.116770 2.423807 0.000000 20 C 2.414883 1.513703 3.206481 2.179672 0.000000 21 O 3.625259 2.505935 4.382033 2.912335 1.220388 22 C 1.513705 2.414891 2.179682 3.206422 2.281674 23 O 2.505943 3.625270 2.912332 4.381963 3.403076 21 22 23 21 O 0.000000 22 C 3.403078 0.000000 23 O 4.422886 1.220388 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794848 0.9270796 0.6924488 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 476.6023160815 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) = -0.155230707712 A.U. after 12 cycles Convg = 0.3754D-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=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=3.01D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.72D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.16D-04 Max=1.19D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=2.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.36D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=5.60D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.00D-07 Max=5.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.03D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.12D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.09 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 0.000055577 0.000008364 0.001473510 2 6 -0.009785744 -0.001542103 -0.008992258 3 6 -0.009793509 0.001545519 -0.008997173 4 6 0.000054092 -0.000009022 0.001474126 5 1 0.000994149 0.000278344 0.002565069 6 1 0.000993884 -0.000278244 0.002565495 7 1 -0.000692641 0.000088443 -0.000746107 8 1 -0.000692012 -0.000088234 -0.000745814 9 6 0.000121305 -0.000135385 -0.006096615 10 1 0.000684371 -0.000200745 0.000636105 11 1 0.000986890 0.000010277 -0.001867088 12 6 0.000115308 0.000133116 -0.006098787 13 1 0.000683247 0.000199920 0.000634342 14 1 0.000984773 -0.000010427 -0.001866057 15 8 -0.001347037 0.000000226 -0.009251859 16 6 0.006279692 -0.000329568 0.013442936 17 6 0.006275470 0.000328052 0.013438098 18 1 -0.000222951 0.001012076 0.000607934 19 1 -0.000223400 -0.001012465 0.000607661 20 6 0.004702505 0.000356020 0.006558277 21 8 -0.002439888 -0.000982332 -0.002949940 22 6 0.004704406 -0.000355810 0.006560316 23 8 -0.002438486 0.000983978 -0.002952172 ------------------------------------------------------------------- Cartesian Forces: Max 0.013442936 RMS 0.004095891 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 = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24386 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389706 0.671599 -0.669765 2 6 0 1.178065 1.283956 -0.026088 3 6 0 1.177804 -1.284121 -0.025839 4 6 0 2.389584 -0.672126 -0.669605 5 1 0 3.149611 1.315897 -1.120916 6 1 0 3.149374 -1.316666 -1.120605 7 1 0 1.208466 -2.401799 -0.029896 8 1 0 1.208929 2.401628 -0.030378 9 6 0 1.027822 -0.761345 1.411448 10 1 0 0.066409 -1.148545 1.841785 11 1 0 1.859653 -1.157379 2.046009 12 6 0 1.028145 0.761504 1.411322 13 1 0 0.066996 1.149195 1.841796 14 1 0 1.860297 1.157283 2.045621 15 8 0 -2.009765 0.000146 0.231487 16 6 0 -0.019082 -0.775651 -0.866869 17 6 0 -0.018962 0.775546 -0.866943 18 1 0 0.027399 -1.200013 -1.900157 19 1 0 0.027492 1.199793 -1.900281 20 6 0 -1.323566 1.141419 -0.197584 21 8 0 -1.833055 2.211078 0.093176 22 6 0 -1.323786 -1.141268 -0.197563 23 8 0 -1.833495 -2.210820 0.093205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502457 0.000000 3 C 2.389181 2.568077 0.000000 4 C 1.343725 2.389174 1.502458 0.000000 5 H 1.093669 2.255364 3.441992 2.175675 0.000000 6 H 2.175672 3.441985 2.255362 1.093670 2.632562 7 H 3.354181 3.685882 1.118106 2.189984 4.333547 8 H 2.189989 1.118106 3.685883 3.354180 2.476759 9 C 2.870454 2.504464 1.536745 2.488601 3.902537 10 H 3.875373 3.262175 2.177522 3.454156 4.935302 11 H 3.316857 3.273876 2.184842 2.809066 4.220249 12 C 2.488544 1.536743 2.504478 2.870377 3.349657 13 H 3.454131 2.177527 3.262359 3.875405 4.278782 14 H 2.808823 2.184826 3.273714 3.316525 3.422638 15 O 4.540754 3.446269 3.446180 4.540725 5.493574 16 C 2.817028 2.526273 1.548680 2.418946 3.805224 17 C 2.418960 1.548674 2.526249 2.817054 3.224336 18 H 3.255348 3.317570 2.200812 2.715297 4.084755 19 H 2.715367 2.200796 3.317617 3.255476 3.220019 20 C 3.772543 2.511550 3.488495 4.159235 4.570810 21 O 4.558924 3.152875 4.614743 5.169660 5.205991 22 C 4.159265 3.488606 2.511544 3.772537 5.186668 23 O 5.169709 4.614887 3.152914 4.558931 6.224402 6 7 8 9 10 6 H 0.000000 7 H 2.476749 0.000000 8 H 4.333547 4.803426 0.000000 9 C 3.349725 2.191162 3.480813 0.000000 10 H 4.278867 2.525496 4.173017 1.122243 0.000000 11 H 3.422893 2.506393 4.171493 1.118683 1.804857 12 C 3.902442 3.480820 2.191161 1.522849 2.181403 13 H 4.935316 4.173218 2.525398 2.181411 2.297740 14 H 4.219850 4.171297 2.506481 2.185481 2.928554 15 O 5.493529 4.024260 4.024385 3.346507 2.867586 16 C 3.224313 2.202670 3.507539 2.507378 2.735538 17 C 3.805266 3.507527 2.202657 2.940894 3.323646 18 H 3.219943 2.517356 4.226570 3.487119 3.742500 19 H 4.084925 4.226642 2.517288 3.976716 4.418061 20 C 5.186650 4.358176 2.833657 3.426153 3.366748 21 O 6.224375 5.526719 3.050450 4.331023 4.237058 22 C 4.570770 2.833611 4.358292 2.874599 2.468124 23 O 5.205942 3.050435 5.526870 3.467835 2.792060 11 12 13 14 15 11 H 0.000000 12 C 2.185484 0.000000 13 H 2.928414 1.122239 0.000000 14 H 2.314662 1.118684 1.804866 0.000000 15 O 4.427725 3.346726 2.868160 4.428028 0.000000 16 C 3.487151 2.941034 3.324051 3.968741 2.402304 17 C 3.968712 2.507413 2.735739 3.487172 2.402309 18 H 4.350999 3.976799 4.418434 4.948285 3.183446 19 H 4.948361 3.487136 3.742628 4.350992 3.183395 20 C 4.522286 2.874624 2.468359 3.894767 1.399098 21 O 5.366204 3.467743 2.792035 4.308524 2.222290 22 C 3.894632 3.426461 3.367415 4.522566 1.399099 23 O 4.308425 4.331412 4.237823 5.366578 2.222289 16 17 18 19 20 16 C 0.000000 17 C 1.551197 0.000000 18 H 1.118001 2.229914 0.000000 19 H 2.229908 1.118003 2.399806 0.000000 20 C 2.413458 1.511256 3.194709 2.174383 0.000000 21 O 3.623912 2.504698 4.366945 2.908299 1.219955 22 C 1.511257 2.413465 2.174392 3.194647 2.282688 23 O 2.504705 3.623920 2.908290 4.366869 3.403248 21 22 23 21 O 0.000000 22 C 3.403250 0.000000 23 O 4.421898 1.219955 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850850 0.9296952 0.6924097 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 477.0507184215 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) = -0.157414389733 A.U. after 12 cycles Convg = 0.4166D-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=2.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.94D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.45D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=2.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=5.47D-07 Max=6.67D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.19D-08 Max=6.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 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 0.000972826 0.000205719 0.001986831 2 6 -0.002211257 0.001007118 -0.003924423 3 6 -0.002213931 -0.001006537 -0.003924613 4 6 0.000971422 -0.000206508 0.001987194 5 1 0.000565694 -0.000078624 0.001727177 6 1 0.000565458 0.000078667 0.001727366 7 1 -0.000282299 -0.000084824 -0.000476429 8 1 -0.000281910 0.000084839 -0.000476344 9 6 0.001520930 -0.000247798 -0.004000007 10 1 0.000586590 -0.000136700 0.000298476 11 1 0.000628266 0.000152781 -0.001060853 12 6 0.001514904 0.000245658 -0.004001764 13 1 0.000585298 0.000135861 0.000297271 14 1 0.000626671 -0.000152525 -0.001059894 15 8 -0.002883638 0.000000545 -0.006492149 16 6 0.000433894 0.000514393 0.005559937 17 6 0.000433728 -0.000513704 0.005558813 18 1 -0.000363565 0.000477596 0.000299983 19 1 -0.000363699 -0.000477745 0.000299920 20 6 0.001998235 0.000385927 0.004902211 21 8 -0.002401898 -0.000156510 -0.002065401 22 6 0.001999108 -0.000385316 0.004903873 23 8 -0.002400828 0.000157686 -0.002067175 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492149 RMS 0.002053765 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 = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50562 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393198 0.671673 -0.663992 2 6 0 1.176156 1.286851 -0.033480 3 6 0 1.175892 -1.287016 -0.033231 4 6 0 2.393073 -0.672203 -0.663831 5 1 0 3.169929 1.316418 -1.084717 6 1 0 3.169687 -1.317190 -1.084403 7 1 0 1.204706 -2.404814 -0.041034 8 1 0 1.205177 2.404642 -0.041515 9 6 0 1.033649 -0.761882 1.403457 10 1 0 0.080461 -1.151898 1.847761 11 1 0 1.877258 -1.153780 2.025413 12 6 0 1.033956 0.762036 1.403326 13 1 0 0.081013 1.152521 1.847739 14 1 0 1.877851 1.153695 2.025045 15 8 0 -2.017180 0.000148 0.221541 16 6 0 -0.019949 -0.774888 -0.857722 17 6 0 -0.019829 0.774785 -0.857798 18 1 0 0.015971 -1.192285 -1.895021 19 1 0 0.016062 1.192065 -1.895146 20 6 0 -1.321630 1.142098 -0.187841 21 8 0 -1.838016 2.211529 0.090208 22 6 0 -1.321849 -1.141944 -0.187817 23 8 0 -1.838454 -2.211270 0.090234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502392 0.000000 3 C 2.390848 2.573867 0.000000 4 C 1.343875 2.390841 1.502392 0.000000 5 H 1.093625 2.254130 3.443788 2.176066 0.000000 6 H 2.176063 3.443781 2.254128 1.093626 2.633608 7 H 3.356391 3.691783 1.118197 2.191355 4.335775 8 H 2.191359 1.118197 3.691783 3.356389 2.476439 9 C 2.859685 2.506472 1.536252 2.475834 3.882529 10 H 3.870797 3.269115 2.180907 3.447663 4.923091 11 H 3.291105 3.269138 2.178917 2.780290 4.176815 12 C 2.475785 1.536250 2.506483 2.859612 3.325670 13 H 3.447638 2.180910 3.269273 3.870816 4.262342 14 H 2.780080 2.178906 3.268993 3.290807 3.371433 15 O 4.548247 3.452250 3.452160 4.548216 5.508627 16 C 2.820168 2.522064 1.540161 2.422976 3.821048 17 C 2.422993 1.540159 2.522039 2.820194 3.243365 18 H 3.262051 3.310208 2.195598 2.727073 4.110673 19 H 2.727146 2.195587 3.310253 3.262179 3.258702 20 C 3.774648 2.506734 3.487422 4.161403 4.583544 21 O 4.565430 3.155244 4.619383 5.175577 5.221225 22 C 4.161433 3.487534 2.506721 3.774638 5.198465 23 O 5.175625 4.619527 3.155277 4.565431 6.237707 6 7 8 9 10 6 H 0.000000 7 H 2.476428 0.000000 8 H 4.335775 4.809456 0.000000 9 C 3.325728 2.194320 3.484859 0.000000 10 H 4.262420 2.530074 4.181307 1.121645 0.000000 11 H 3.371650 2.507511 4.169683 1.118968 1.805559 12 C 3.882438 3.484863 2.194320 1.523918 2.183991 13 H 4.923091 4.181481 2.529987 2.183997 2.304419 14 H 4.176455 4.169508 2.507594 2.183686 2.928788 15 O 5.508580 4.029062 4.029190 3.359341 2.893424 16 C 3.243340 2.196228 3.503789 2.494628 2.733470 17 C 3.821089 3.503776 2.196221 2.929921 3.322983 18 H 3.258623 2.514077 4.217532 3.478630 3.743555 19 H 4.110841 4.217600 2.514018 3.966633 4.416748 20 C 5.198446 4.357122 2.828460 3.421215 3.372232 21 O 6.237680 5.530462 3.052158 4.337310 4.252316 22 C 4.583500 2.828403 4.357240 2.867921 2.471871 23 O 5.221171 3.052133 5.530614 3.474803 2.809521 11 12 13 14 15 11 H 0.000000 12 C 2.183690 0.000000 13 H 2.928666 1.121642 0.000000 14 H 2.307476 1.118968 1.805565 0.000000 15 O 4.444339 3.359542 2.893942 4.444611 0.000000 16 C 3.472092 2.930050 3.323345 3.953660 2.398837 17 C 3.953632 2.494656 2.733639 3.472109 2.398842 18 H 4.340008 3.966706 4.417080 4.933268 3.167875 19 H 4.933338 3.478643 3.743658 4.340003 3.167823 20 C 4.516905 2.867934 2.472065 3.890203 1.398368 21 O 5.373415 3.474699 2.809464 4.320911 2.222511 22 C 3.890091 3.421504 3.372844 4.517167 1.398368 23 O 4.320847 4.337683 4.253030 5.373770 2.222510 16 17 18 19 20 16 C 0.000000 17 C 1.549673 0.000000 18 H 1.118704 2.224068 0.000000 19 H 2.224061 1.118706 2.384350 0.000000 20 C 2.412042 1.509452 3.186374 2.169518 0.000000 21 O 3.622517 2.503748 4.354808 2.901473 1.219693 22 C 1.509452 2.412049 2.169526 3.186311 2.284042 23 O 2.503752 3.622525 2.901458 4.354727 3.404336 21 22 23 21 O 0.000000 22 C 3.404337 0.000000 23 O 4.422799 1.219693 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893457 0.9291839 0.6903933 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 477.1364203990 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) = -0.158544256865 A.U. after 12 cycles Convg = 0.3822D-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=2.55D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.54D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.43D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.01D-07 Max=8.66D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.20D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.58 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 0.001675580 0.000195052 0.001681734 2 6 0.000221174 0.000850920 -0.001790055 3 6 0.000220632 -0.000851583 -0.001789463 4 6 0.001675025 -0.000196119 0.001681660 5 1 0.000215608 -0.000206851 0.000866579 6 1 0.000215537 0.000206852 0.000866552 7 1 -0.000019053 -0.000059350 -0.000237448 8 1 -0.000018889 0.000059288 -0.000237455 9 6 0.002300195 -0.000189958 -0.001827440 10 1 0.000402052 -0.000032555 0.000069710 11 1 0.000338429 0.000095045 -0.000417115 12 6 0.002294552 0.000188228 -0.001828787 13 1 0.000400765 0.000031888 0.000069033 14 1 0.000337417 -0.000094512 -0.000416404 15 8 -0.003503727 0.000000799 -0.003565007 16 6 -0.000644816 0.000139936 0.001863953 17 6 -0.000644661 -0.000139055 0.001863331 18 1 -0.000291934 0.000117365 0.000140303 19 1 -0.000291931 -0.000117325 0.000140284 20 6 -0.000304517 0.000214197 0.002400131 21 8 -0.002136898 0.000168676 -0.000966996 22 6 -0.000304420 -0.000213252 0.002401006 23 8 -0.002136121 -0.000167687 -0.000968109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565007 RMS 0.001174852 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 = 0.25994 NET REACTION COORDINATE UP TO THIS POINT = 4.76557 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400050 0.671716 -0.657650 2 6 0 1.178020 1.288935 -0.039164 3 6 0 1.177756 -1.289104 -0.038914 4 6 0 2.399924 -0.672251 -0.657491 5 1 0 3.188371 1.315424 -1.057368 6 1 0 3.188126 -1.316199 -1.057056 7 1 0 1.205653 -2.406850 -0.050157 8 1 0 1.206131 2.406673 -0.050638 9 6 0 1.044605 -0.762373 1.397929 10 1 0 0.096530 -1.153172 1.851376 11 1 0 1.895328 -1.151884 2.011773 12 6 0 1.044887 0.762520 1.397794 13 1 0 0.097031 1.153757 1.851317 14 1 0 1.895858 1.151822 2.011429 15 8 0 -2.029099 0.000151 0.211689 16 6 0 -0.022485 -0.774580 -0.851169 17 6 0 -0.022364 0.774480 -0.851248 18 1 0 0.004552 -1.189245 -1.890290 19 1 0 0.004643 1.189026 -1.890418 20 6 0 -1.324631 1.142427 -0.181252 21 8 0 -1.845304 2.212017 0.088117 22 6 0 -1.324849 -1.142269 -0.181225 23 8 0 -1.845740 -2.211754 0.088140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502278 0.000000 3 C 2.391998 2.578038 0.000000 4 C 1.343968 2.391992 1.502278 0.000000 5 H 1.093427 2.253652 3.444326 2.175409 0.000000 6 H 2.175407 3.444321 2.253650 1.093427 2.631622 7 H 3.357559 3.695904 1.118151 2.191796 4.336008 8 H 2.191799 1.118151 3.695904 3.357557 2.476612 9 C 2.849429 2.508166 1.536128 2.463688 3.865417 10 H 3.864147 3.272254 2.181907 3.439668 4.910624 11 H 3.272015 3.267793 2.176937 2.758557 4.144779 12 C 2.463649 1.536127 2.508175 2.849367 3.305760 13 H 3.439648 2.181910 3.272386 3.864161 4.247701 14 H 2.758386 2.176929 3.267673 3.271767 3.333897 15 O 4.563345 3.465474 3.465386 4.563315 5.528331 16 C 2.828056 2.521638 1.537879 2.432292 3.836695 17 C 2.432310 1.537877 2.521617 2.828083 3.262503 18 H 3.274292 3.308333 2.194077 2.743152 4.135677 19 H 2.743228 2.194068 3.308382 3.274421 3.293337 20 C 3.784412 2.510959 3.492068 4.170392 4.600510 21 O 4.577306 3.163665 4.627405 5.186222 5.239647 22 C 4.170419 3.492175 2.510945 3.784399 5.213160 23 O 5.186265 4.627543 3.163693 4.577302 6.252635 6 7 8 9 10 6 H 0.000000 7 H 2.476603 0.000000 8 H 4.336007 4.813523 0.000000 9 C 3.305806 2.197087 3.488164 0.000000 10 H 4.247766 2.533315 4.185853 1.121242 0.000000 11 H 3.334072 2.510407 4.170355 1.119041 1.805935 12 C 3.865338 3.488167 2.197088 1.524893 2.185175 13 H 4.910620 4.185997 2.533246 2.185180 2.306929 14 H 4.144476 4.170211 2.510477 2.182923 2.928513 15 O 5.528285 4.040525 4.040653 3.381755 2.921819 16 C 3.262478 2.194140 3.502958 2.489432 2.731528 17 C 3.836736 3.502947 2.194135 2.925600 3.321770 18 H 3.293257 2.512230 4.214111 3.475099 3.742970 19 H 4.135844 4.214180 2.512176 3.962664 4.415355 20 C 5.213142 4.360836 2.831984 3.425690 3.379505 21 O 6.252611 5.537273 3.060784 4.349043 4.266650 22 C 4.600465 2.831923 4.360952 2.872692 2.480303 23 O 5.239590 3.060750 5.537422 3.488603 2.828782 11 12 13 14 15 11 H 0.000000 12 C 2.182925 0.000000 13 H 2.928412 1.121240 0.000000 14 H 2.303706 1.119042 1.805939 0.000000 15 O 4.468626 3.381929 2.922263 4.468858 0.000000 16 C 3.466526 2.925713 3.322078 3.947851 2.399245 17 C 3.947823 2.489449 2.731659 3.466537 2.399251 18 H 4.336188 3.962724 4.415635 4.927579 3.157327 19 H 4.927641 3.475105 3.743042 4.336183 3.157275 20 C 4.521212 2.872687 2.480442 3.896086 1.398383 21 O 5.385964 3.488481 2.828685 4.338137 2.222927 22 C 3.896007 3.425955 3.380045 4.521452 1.398382 23 O 4.338119 4.349393 4.267297 5.386300 2.222928 16 17 18 19 20 16 C 0.000000 17 C 1.549060 0.000000 18 H 1.119129 2.221835 0.000000 19 H 2.221829 1.119131 2.378271 0.000000 20 C 2.412320 1.510025 3.181859 2.165730 0.000000 21 O 3.622802 2.504402 4.347947 2.895413 1.219706 22 C 1.510024 2.412328 2.165737 3.181796 2.284696 23 O 2.504403 3.622809 2.895392 4.347864 3.405093 21 22 23 21 O 0.000000 22 C 3.405092 0.000000 23 O 4.423772 1.219707 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924477 0.9250354 0.6868082 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 476.8768522425 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) = -0.159169538749 A.U. after 12 cycles Convg = 0.2323D-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=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.13D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.25D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.10D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.94D-08 Max=6.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.60 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 0.001257007 0.000087786 0.000741144 2 6 0.000463229 0.000158025 -0.000679138 3 6 0.000463406 -0.000158731 -0.000678933 4 6 0.001256993 -0.000088667 0.000740686 5 1 0.000085596 -0.000096779 0.000350405 6 1 0.000085613 0.000096759 0.000350314 7 1 0.000029925 -0.000004864 -0.000097639 8 1 0.000029979 0.000004808 -0.000097633 9 6 0.001981516 -0.000076576 -0.000542421 10 1 0.000248574 0.000001994 0.000042516 11 1 0.000217911 0.000018564 -0.000160463 12 6 0.001977122 0.000075339 -0.000543137 13 1 0.000247573 -0.000002469 0.000042105 14 1 0.000217246 -0.000018114 -0.000159948 15 8 -0.002566910 0.000000671 -0.002186859 16 6 -0.000390289 0.000032219 0.000991147 17 6 -0.000390372 -0.000031782 0.000990500 18 1 -0.000120554 0.000034626 0.000086190 19 1 -0.000120545 -0.000034614 0.000086141 20 6 -0.000800010 0.000029005 0.000716069 21 8 -0.001686767 -0.000063873 -0.000353604 22 6 -0.000799920 -0.000028164 0.000716640 23 8 -0.001686323 0.000064838 -0.000354081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566910 RMS 0.000728587 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 = 0.26192 NET REACTION COORDINATE UP TO THIS POINT = 5.02748 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406550 0.671724 -0.654571 2 6 0 1.181409 1.289312 -0.041593 3 6 0 1.181147 -1.289486 -0.041343 4 6 0 2.406425 -0.672264 -0.654416 5 1 0 3.200647 1.315302 -1.042457 6 1 0 3.200402 -1.316079 -1.042153 7 1 0 1.208617 -2.407198 -0.055004 8 1 0 1.209097 2.407016 -0.055483 9 6 0 1.058862 -0.762631 1.396343 10 1 0 0.114593 -1.153443 1.857103 11 1 0 1.915142 -1.151595 2.002818 12 6 0 1.059113 0.762770 1.396205 13 1 0 0.115031 1.153982 1.857007 14 1 0 1.915598 1.151561 2.002502 15 8 0 -2.042255 0.000155 0.199825 16 6 0 -0.024317 -0.774445 -0.844039 17 6 0 -0.024198 0.774348 -0.844122 18 1 0 -0.001717 -1.187231 -1.884461 19 1 0 -0.001624 1.187012 -1.884595 20 6 0 -1.329798 1.142522 -0.178515 21 8 0 -1.854528 2.211296 0.086555 22 6 0 -1.330015 -1.142358 -0.178483 23 8 0 -1.854963 -2.211028 0.086577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502707 0.000000 3 C 2.392490 2.578798 0.000000 4 C 1.343989 2.392488 1.502706 0.000000 5 H 1.093269 2.253825 3.444638 2.175267 0.000000 6 H 2.175266 3.444636 2.253823 1.093269 2.631381 7 H 3.357721 3.696635 1.118133 2.191811 4.335926 8 H 2.191812 1.118133 3.696635 3.357720 2.476334 9 C 2.842514 2.508615 1.536057 2.455545 3.853932 10 H 3.859121 3.272644 2.181776 3.433913 4.901620 11 H 3.260014 3.267417 2.176317 2.744451 4.124537 12 C 2.455517 1.536056 2.508624 2.842468 3.292193 13 H 3.433898 2.181779 3.272747 3.859133 4.237209 14 H 2.744324 2.176312 3.267328 3.259826 3.309069 15 O 4.579615 3.480262 3.480181 4.579588 5.546251 16 C 2.834858 2.521267 1.537118 2.440267 3.847962 17 C 2.440286 1.537117 2.521253 2.834890 3.275911 18 H 3.281478 3.305937 2.192421 2.752698 4.150516 19 H 2.752777 2.192416 3.305989 3.281607 3.313638 20 C 3.795863 2.519217 3.498332 4.180824 4.615320 21 O 4.590898 3.175436 4.635425 5.198046 5.256641 22 C 4.180846 3.498429 2.519204 3.795850 5.226226 23 O 5.198082 4.635554 3.175463 4.590892 6.266491 6 7 8 9 10 6 H 0.000000 7 H 2.476330 0.000000 8 H 4.335926 4.814215 0.000000 9 C 3.292227 2.198507 3.489561 0.000000 10 H 4.237258 2.534748 4.187218 1.121017 0.000000 11 H 3.309199 2.512040 4.171189 1.119071 1.806436 12 C 3.853872 3.489565 2.198508 1.525402 2.185502 13 H 4.901617 4.187329 2.534698 2.185506 2.307425 14 H 4.124305 4.171081 2.512094 2.183015 2.928788 15 O 5.546209 4.053203 4.053326 3.410341 2.954548 16 C 3.275887 2.192849 3.502117 2.488519 2.731136 17 C 3.848005 3.502110 2.192846 2.924894 3.321484 18 H 3.313556 2.510009 4.210682 3.474016 3.743525 19 H 4.150680 4.210752 2.509961 3.961097 4.414922 20 C 5.226213 4.365698 2.839026 3.437366 3.391381 21 O 6.266473 5.543770 3.073154 4.364359 4.281793 22 C 4.615277 2.838965 4.365807 2.886347 2.496122 23 O 5.256584 3.073117 5.543913 3.507665 2.851736 11 12 13 14 15 11 H 0.000000 12 C 2.183016 0.000000 13 H 2.928710 1.121015 0.000000 14 H 2.303156 1.119071 1.806437 0.000000 15 O 4.498700 3.410483 2.954904 4.498887 0.000000 16 C 3.465305 2.924986 3.321731 3.946589 2.400360 17 C 3.946563 2.488526 2.731227 3.465309 2.400366 18 H 4.334346 3.961141 4.415144 4.924889 3.149274 19 H 4.924942 3.474017 3.743566 4.334342 3.149224 20 C 4.533301 2.886321 2.496200 3.910181 1.398478 21 O 5.402917 3.507523 2.851592 4.359787 2.221985 22 C 3.910140 3.437599 3.391836 4.533515 1.398477 23 O 4.359824 4.364681 4.282358 5.403230 2.221988 16 17 18 19 20 16 C 0.000000 17 C 1.548792 0.000000 18 H 1.119546 2.220496 0.000000 19 H 2.220492 1.119547 2.374243 0.000000 20 C 2.412874 1.511018 3.178333 2.162575 0.000000 21 O 3.623579 2.506210 4.343708 2.892723 1.219788 22 C 1.511016 2.412881 2.162580 3.178270 2.284880 23 O 2.506208 3.623585 2.892693 4.343622 3.404757 21 22 23 21 O 0.000000 22 C 3.404755 0.000000 23 O 4.422324 1.219788 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949679 0.9190844 0.6829602 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 476.4885491948 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) = -0.159530390006 A.U. after 11 cycles Convg = 0.8528D-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=2.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.82D-03 Max=2.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-04 Max=1.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=7.62D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.96D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.67 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 0.000468663 0.000024878 0.000033911 2 6 0.000337173 0.000000772 -0.000010447 3 6 0.000337524 -0.000001209 -0.000010515 4 6 0.000468766 -0.000025158 0.000033374 5 1 0.000018713 -0.000026110 0.000071870 6 1 0.000018747 0.000026108 0.000071770 7 1 0.000026174 0.000004091 -0.000014484 8 1 0.000026164 -0.000004119 -0.000014451 9 6 0.001338900 -0.000026714 0.000060034 10 1 0.000161660 0.000004433 0.000053826 11 1 0.000132081 0.000006205 -0.000063673 12 6 0.001336093 0.000025686 0.000059768 13 1 0.000160954 -0.000004736 0.000053605 14 1 0.000131746 -0.000005921 -0.000063291 15 8 -0.001410073 0.000000429 -0.001635052 16 6 -0.000106317 0.000005536 0.000699726 17 6 -0.000106385 -0.000005443 0.000699255 18 1 -0.000025049 0.000015316 0.000055069 19 1 -0.000025027 -0.000015338 0.000055024 20 6 -0.000521542 -0.000008850 0.000141500 21 8 -0.001123794 -0.000167843 -0.000209512 22 6 -0.000521468 0.000009366 0.000142016 23 8 -0.001123704 0.000168621 -0.000209322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635052 RMS 0.000438988 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 = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 5.28923 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409336 0.671732 -0.656209 2 6 0 1.185144 1.289300 -0.039914 3 6 0 1.184888 -1.289478 -0.039668 4 6 0 2.409212 -0.672273 -0.656061 5 1 0 3.203769 1.315470 -1.042894 6 1 0 3.203526 -1.316242 -1.042605 7 1 0 1.212262 -2.407180 -0.054241 8 1 0 1.212737 2.406994 -0.054711 9 6 0 1.074141 -0.762706 1.398740 10 1 0 0.133413 -1.153475 1.866409 11 1 0 1.935519 -1.151617 1.998047 12 6 0 1.074362 0.762833 1.398603 13 1 0 0.133789 1.153963 1.866281 14 1 0 1.935906 1.151604 1.997760 15 8 0 -2.054458 0.000159 0.185421 16 6 0 -0.024657 -0.774515 -0.835498 17 6 0 -0.024538 0.774418 -0.835586 18 1 0 -0.002722 -1.185357 -1.877188 19 1 0 -0.002623 1.185133 -1.877327 20 6 0 -1.334559 1.142704 -0.177929 21 8 0 -1.863775 2.210037 0.084316 22 6 0 -1.334775 -1.142534 -0.177888 23 8 0 -1.864210 -2.209762 0.084343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503281 0.000000 3 C 2.392852 2.578777 0.000000 4 C 1.344005 2.392853 1.503280 0.000000 5 H 1.093182 2.254218 3.445010 2.175335 0.000000 6 H 2.175335 3.445011 2.254217 1.093182 2.631712 7 H 3.357835 3.696607 1.118133 2.191981 4.336088 8 H 2.191981 1.118132 3.696607 3.357835 2.476315 9 C 2.839573 2.508540 1.535830 2.452101 3.849118 10 H 3.856788 3.272210 2.181107 3.431279 4.897634 11 H 3.254870 3.267173 2.175944 2.738329 4.116102 12 C 2.452082 1.535829 2.508549 2.839542 3.286440 13 H 3.431270 2.181111 3.272286 3.856799 4.232512 14 H 2.738241 2.175941 3.267112 3.254737 3.298471 15 O 4.591820 3.493950 3.493879 4.591798 5.557675 16 C 2.836918 2.521092 1.536728 2.442616 3.851465 17 C 2.442634 1.536726 2.521084 2.836949 3.279890 18 H 3.279877 3.303108 2.190374 2.751696 4.151115 19 H 2.751774 2.190372 3.303161 3.279999 3.315753 20 C 3.803592 2.527735 3.504602 4.187908 4.623249 21 O 4.601547 3.187335 4.642879 5.207138 5.267908 22 C 4.187925 3.504689 2.527726 3.803581 5.233392 23 O 5.207170 4.642998 3.187366 4.601544 6.275534 6 7 8 9 10 6 H 0.000000 7 H 2.476316 0.000000 8 H 4.336088 4.814174 0.000000 9 C 3.286464 2.198756 3.489803 0.000000 10 H 4.232546 2.534677 4.187193 1.120886 0.000000 11 H 3.298561 2.512254 4.171323 1.119103 1.806908 12 C 3.849076 3.489807 2.198757 1.525539 2.185512 13 H 4.897633 4.187273 2.534645 2.185515 2.307438 14 H 4.115938 4.171248 2.512293 2.183127 2.929099 15 O 5.557639 4.064995 4.065105 3.441256 2.990547 16 C 3.279867 2.192243 3.501824 2.489844 2.732929 17 C 3.851508 3.501820 2.192240 2.926100 3.323026 18 H 3.315672 2.508421 4.207582 3.474187 3.746208 19 H 4.151269 4.207648 2.508380 3.960570 4.416238 20 C 5.233383 4.370729 2.846458 3.452290 3.406860 21 O 6.275519 5.549766 3.085943 4.381355 4.298585 22 C 4.623211 2.846404 4.370828 2.903947 2.516912 23 O 5.267859 3.085913 5.549898 3.529238 2.877846 11 12 13 14 15 11 H 0.000000 12 C 2.183127 0.000000 13 H 2.929043 1.120885 0.000000 14 H 2.303221 1.119103 1.806908 0.000000 15 O 4.531238 3.441366 2.990817 4.531380 0.000000 16 C 3.466046 2.926173 3.323213 3.947290 2.400518 17 C 3.947266 2.489842 2.732986 3.466044 2.400523 18 H 4.333054 3.960600 4.416403 4.922894 3.141564 19 H 4.922938 3.474183 3.746222 4.333050 3.141515 20 C 4.548866 2.903903 2.516936 3.928058 1.398459 21 O 5.421967 3.529079 2.877665 4.383963 2.220393 22 C 3.928052 3.452490 3.407229 4.549051 1.398458 23 O 4.384047 4.381644 4.299064 5.422253 2.220396 16 17 18 19 20 16 C 0.000000 17 C 1.548933 0.000000 18 H 1.119995 2.219488 0.000000 19 H 2.219485 1.119996 2.370490 0.000000 20 C 2.413290 1.511391 3.175081 2.159585 0.000000 21 O 3.624357 2.507991 4.340474 2.891774 1.219853 22 C 1.511389 2.413295 2.159588 3.175020 2.285238 23 O 2.507986 3.624361 2.891738 4.340388 3.404166 21 22 23 21 O 0.000000 22 C 3.404163 0.000000 23 O 4.419799 1.219853 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962533 0.9132999 0.6797218 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 476.1004006893 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) = -0.159742788412 A.U. after 11 cycles Convg = 0.9576D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.50D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=7.12D-06 LinEq1: Iter= 8 NonCon= 3 RMS=9.98D-08 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.75 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 0.000045791 0.000000760 -0.000179050 2 6 0.000196126 -0.000006279 0.000189106 3 6 0.000196465 0.000006059 0.000188861 4 6 0.000045879 -0.000000591 -0.000179486 5 1 -0.000003280 0.000000800 -0.000028193 6 1 -0.000003264 -0.000000765 -0.000028267 7 1 0.000015971 0.000001799 0.000013746 8 1 0.000015932 -0.000001808 0.000013807 9 6 0.000805266 -0.000011745 0.000197313 10 1 0.000104904 0.000004728 0.000047335 11 1 0.000069743 0.000005322 -0.000027955 12 6 0.000803799 0.000010808 0.000197332 13 1 0.000104459 -0.000004896 0.000047265 14 1 0.000069659 -0.000005183 -0.000027686 15 8 -0.000694540 0.000000244 -0.001112002 16 6 -0.000011033 0.000002404 0.000492369 17 6 -0.000011047 -0.000002444 0.000492108 18 1 0.000001993 0.000007762 0.000036610 19 1 0.000002029 -0.000007788 0.000036590 20 6 -0.000294747 -0.000017927 0.000021383 21 8 -0.000582653 -0.000095607 -0.000206857 22 6 -0.000294758 0.000018197 0.000021818 23 8 -0.000582694 0.000096151 -0.000206148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112002 RMS 0.000263604 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 = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 5.55199 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409192 0.671749 -0.660507 2 6 0 1.188550 1.289316 -0.035886 3 6 0 1.188302 -1.289499 -0.035650 4 6 0 2.409070 -0.672284 -0.660370 5 1 0 3.201018 1.315626 -1.052253 6 1 0 3.200779 -1.316385 -1.051983 7 1 0 1.215683 -2.407205 -0.050244 8 1 0 1.216145 2.407015 -0.050694 9 6 0 1.089191 -0.762694 1.403249 10 1 0 0.152013 -1.153430 1.877813 11 1 0 1.955444 -1.151650 1.995529 12 6 0 1.089386 0.762802 1.403114 13 1 0 0.152338 1.153864 1.877666 14 1 0 1.955775 1.151641 1.995272 15 8 0 -2.065585 0.000163 0.170648 16 6 0 -0.024346 -0.774622 -0.826196 17 6 0 -0.024225 0.774523 -0.826288 18 1 0 -0.001321 -1.183546 -1.869117 19 1 0 -0.001211 1.183317 -1.869260 20 6 0 -1.338758 1.142907 -0.178044 21 8 0 -1.871583 2.209283 0.080894 22 6 0 -1.338973 -1.142732 -0.177993 23 8 0 -1.872018 -2.209000 0.080939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503831 0.000000 3 C 2.393223 2.578815 0.000000 4 C 1.344033 2.393225 1.503830 0.000000 5 H 1.093174 2.254710 3.445459 2.175440 0.000000 6 H 2.175441 3.445460 2.254710 1.093174 2.632011 7 H 3.358102 3.696649 1.118137 2.192346 4.336479 8 H 2.192345 1.118137 3.696649 3.358103 2.476685 9 C 2.838859 2.508332 1.535505 2.451280 3.848209 10 H 3.856061 3.271645 2.180310 3.430478 4.896729 11 H 3.253491 3.266970 2.175591 2.736671 4.114350 12 C 2.451267 1.535504 2.508339 2.838838 3.285336 13 H 3.430473 2.180313 3.271700 3.856071 4.231434 14 H 2.736612 2.175590 3.266929 3.253400 3.296199 15 O 4.600595 3.506275 3.506218 4.600577 5.564443 16 C 2.835762 2.521021 1.536416 2.441205 3.850092 17 C 2.441222 1.536415 2.521015 2.835790 3.278116 18 H 3.273137 3.300239 2.188156 2.744530 4.143440 19 H 2.744600 2.188156 3.300286 3.273244 3.307457 20 C 3.808135 2.535534 3.510400 4.192109 4.626407 21 O 4.608549 3.197560 4.649511 5.213146 5.273890 22 C 4.192124 3.510474 2.535531 3.808128 5.236351 23 O 5.213177 4.649617 3.197597 4.608551 6.280350 6 7 8 9 10 6 H 0.000000 7 H 2.476686 0.000000 8 H 4.336480 4.814220 0.000000 9 C 3.285352 2.198422 3.489573 0.000000 10 H 4.231457 2.533920 4.186679 1.120799 0.000000 11 H 3.296259 2.511743 4.171053 1.119141 1.807270 12 C 3.848181 3.489577 2.198423 1.525496 2.185395 13 H 4.896730 4.186735 2.533899 2.185397 2.307294 14 H 4.114237 4.171003 2.511771 2.183149 2.929285 15 O 5.564414 4.075651 4.075743 3.471868 3.027033 16 C 3.278096 2.192054 3.501861 2.492094 2.736104 17 C 3.850128 3.501858 2.192052 2.928065 3.325692 18 H 3.307385 2.507337 4.204879 3.474868 3.750187 19 H 4.143572 4.204938 2.507304 3.960461 4.418645 20 C 5.236343 4.375477 2.853370 3.467959 3.423757 21 O 6.280334 5.555211 3.096850 4.398574 4.316445 22 C 4.626377 2.853328 4.375561 2.922454 2.539585 23 O 5.273854 3.096835 5.555328 3.550924 2.905113 11 12 13 14 15 11 H 0.000000 12 C 2.183149 0.000000 13 H 2.929246 1.120798 0.000000 14 H 2.303291 1.119141 1.807269 0.000000 15 O 4.563501 3.471949 3.027229 4.563605 0.000000 16 C 3.467543 2.928122 3.325830 3.948677 2.400135 17 C 3.948656 2.492088 2.736136 3.467538 2.400138 18 H 4.331909 3.960481 4.418764 4.921059 3.134165 19 H 4.921094 3.474862 3.750186 4.331906 3.134121 20 C 4.565214 2.922401 2.539573 3.946813 1.398473 21 O 5.441308 3.550762 2.904919 4.408188 2.219438 22 C 3.946830 3.468125 3.424047 4.565369 1.398472 23 O 4.408300 4.398825 4.316839 5.441560 2.219441 16 17 18 19 20 16 C 0.000000 17 C 1.549145 0.000000 18 H 1.120461 2.218569 0.000000 19 H 2.218567 1.120461 2.366863 0.000000 20 C 2.413442 1.511266 3.171885 2.156590 0.000000 21 O 3.624747 2.508834 4.337247 2.890328 1.219881 22 C 1.511264 2.413445 2.156590 3.171828 2.285639 23 O 2.508830 3.624749 2.890291 4.337166 3.403927 21 22 23 21 O 0.000000 22 C 3.403925 0.000000 23 O 4.418283 1.219881 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964335 0.9083013 0.6770799 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 475.7455431146 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) = -0.159864807831 A.U. after 12 cycles Convg = 0.2765D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.60D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.13D-07 Max=6.78D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.29D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.11D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.45D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.81 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 -0.000034732 0.000007422 -0.000117549 2 6 0.000102003 -0.000011464 0.000131698 3 6 0.000102225 0.000011330 0.000131373 4 6 -0.000034689 -0.000007160 -0.000117865 5 1 -0.000018475 -0.000004249 -0.000019509 6 1 -0.000018484 0.000004315 -0.000019553 7 1 0.000007670 0.000001977 0.000010935 8 1 0.000007641 -0.000001983 0.000011004 9 6 0.000401286 -0.000009544 0.000120447 10 1 0.000063796 0.000004581 0.000027381 11 1 0.000025408 0.000005262 -0.000018587 12 6 0.000400637 0.000008743 0.000120600 13 1 0.000063546 -0.000004674 0.000027398 14 1 0.000025445 -0.000005210 -0.000018403 15 8 -0.000253099 0.000000107 -0.000568401 16 6 -0.000014344 0.000006249 0.000268305 17 6 -0.000014343 -0.000006247 0.000268225 18 1 0.000001860 0.000003555 0.000020337 19 1 0.000001891 -0.000003566 0.000020342 20 6 -0.000164761 -0.000026734 0.000007278 21 8 -0.000242894 -0.000035790 -0.000147008 22 6 -0.000164767 0.000026946 0.000007632 23 8 -0.000242819 0.000036135 -0.000146081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568401 RMS 0.000131986 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 = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81692 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408056 0.671777 -0.665394 2 6 0 1.191720 1.289344 -0.031174 3 6 0 1.191485 -1.289537 -0.030976 4 6 0 2.407938 -0.672290 -0.665283 5 1 0 3.196470 1.315789 -1.063698 6 1 0 3.196238 -1.316507 -1.063481 7 1 0 1.218848 -2.407250 -0.045406 8 1 0 1.219286 2.407050 -0.045781 9 6 0 1.104413 -0.762682 1.408328 10 1 0 0.171104 -1.153423 1.890255 11 1 0 1.975723 -1.151660 1.993236 12 6 0 1.104576 0.762730 1.408214 13 1 0 0.171366 1.153745 1.890108 14 1 0 1.975986 1.151611 1.993037 15 8 0 -2.075691 0.000173 0.157344 16 6 0 -0.024022 -0.774696 -0.816579 17 6 0 -0.023897 0.774602 -0.816669 18 1 0 0.000462 -1.181744 -1.860711 19 1 0 0.000608 1.181523 -1.860849 20 6 0 -1.342850 1.143091 -0.178166 21 8 0 -1.879159 2.208898 0.075959 22 6 0 -1.343058 -1.142902 -0.178087 23 8 0 -1.879576 -2.208595 0.076072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504359 0.000000 3 C 2.393592 2.578881 0.000000 4 C 1.344067 2.393593 1.504359 0.000000 5 H 1.093158 2.255178 3.445897 2.175540 0.000000 6 H 2.175541 3.445898 2.255179 1.093159 2.632296 7 H 3.358423 3.696721 1.118141 2.192776 4.336926 8 H 2.192776 1.118141 3.696721 3.358423 2.477148 9 C 2.838570 2.508107 1.535172 2.450961 3.848072 10 H 3.855729 3.271186 2.179640 3.430115 4.896497 11 H 3.252713 3.266710 2.175195 2.735750 4.113803 12 C 2.450955 1.535172 2.508111 2.838560 3.285155 13 H 3.430112 2.179641 3.271213 3.855734 4.231133 14 H 2.735722 2.175194 3.266691 3.252669 3.295476 15 O 4.607813 3.517596 3.517564 4.607803 5.569334 16 C 2.833751 2.520943 1.536129 2.438812 3.847436 17 C 2.438822 1.536128 2.520939 2.833767 3.274854 18 H 3.265093 3.297359 2.185883 2.735787 4.133687 19 H 2.735829 2.185884 3.297387 3.265155 3.296515 20 C 3.811669 2.543038 3.515991 4.195390 4.628112 21 O 4.614386 3.207391 4.656107 5.218226 5.278113 22 C 4.195400 3.516035 2.543040 3.811667 5.238013 23 O 5.218247 4.656172 3.207420 4.614392 6.283837 6 7 8 9 10 6 H 0.000000 7 H 2.477149 0.000000 8 H 4.336926 4.814299 0.000000 9 C 3.285163 2.197963 3.489245 0.000000 10 H 4.231145 2.533107 4.186154 1.120713 0.000000 11 H 3.295505 2.511061 4.170635 1.119196 1.807555 12 C 3.848059 3.489247 2.197964 1.525412 2.185264 13 H 4.896498 4.186182 2.533096 2.185265 2.307168 14 H 4.113748 4.170611 2.511075 2.183126 2.929393 15 O 5.569318 4.085435 4.085486 3.501425 3.062981 16 C 3.274843 2.191955 3.501921 2.494739 2.740156 17 C 3.847457 3.501919 2.191953 2.930348 3.329075 18 H 3.296471 2.506324 4.202254 3.475764 3.754952 19 H 4.133764 4.202289 2.506305 3.960536 4.421745 20 C 5.238008 4.380050 2.860010 3.483968 3.441569 21 O 6.283826 5.560683 3.107161 4.416696 4.335949 22 C 4.628096 2.859990 4.380099 2.941326 2.563364 23 O 5.278096 3.107162 5.560753 3.573481 2.934269 11 12 13 14 15 11 H 0.000000 12 C 2.183125 0.000000 13 H 2.929374 1.120713 0.000000 14 H 2.303270 1.119196 1.807554 0.000000 15 O 4.594690 3.501467 3.063081 4.594743 0.000000 16 C 3.469314 2.930379 3.329147 3.950269 2.399645 17 C 3.950257 2.494734 2.740168 3.469310 2.399646 18 H 4.330758 3.960545 4.421805 4.919208 3.127281 19 H 4.919227 3.475760 3.754945 4.330756 3.127253 20 C 4.581898 2.941287 2.563341 3.965963 1.398530 21 O 5.461631 3.573371 2.934133 4.433417 2.218944 22 C 3.965983 3.484063 3.441729 4.581988 1.398530 23 O 4.433504 4.416847 4.336176 5.461785 2.218946 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 H 1.120936 2.217635 0.000000 19 H 2.217634 1.120936 2.363267 0.000000 20 C 2.413459 1.510995 3.168644 2.153551 0.000000 21 O 3.624912 2.509181 4.333603 2.887949 1.219898 22 C 1.510994 2.413461 2.153550 3.168608 2.285993 23 O 2.509178 3.624913 2.887922 4.333550 3.403896 21 22 23 21 O 0.000000 22 C 3.403896 0.000000 23 O 4.417492 1.219898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962202 0.9035899 0.6746063 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 475.4018642292 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) = -0.159909065093 A.U. after 11 cycles Convg = 0.9619D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.03D-04 Max=4.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.50D-06 Max=3.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=6.49D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.30D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 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 -0.000016044 0.000011025 0.000002633 2 6 0.000025613 -0.000014849 0.000021316 3 6 0.000025614 0.000014755 0.000021136 4 6 -0.000016042 -0.000010899 0.000002453 5 1 -0.000016255 -0.000007962 0.000006450 6 1 -0.000016325 0.000008058 0.000006457 7 1 0.000001005 0.000002440 0.000001378 8 1 0.000001020 -0.000002449 0.000001428 9 6 0.000035042 -0.000011439 -0.000002233 10 1 0.000027951 0.000005044 0.000001593 11 1 -0.000017155 0.000005898 -0.000015748 12 6 0.000034842 0.000010909 -0.000002106 13 1 0.000027786 -0.000005070 0.000001681 14 1 -0.000016977 -0.000005818 -0.000015564 15 8 0.000091819 -0.000000087 -0.000075346 16 6 -0.000023783 0.000006519 0.000036668 17 6 -0.000023905 -0.000006410 0.000036697 18 1 -0.000002014 -0.000000083 0.000003429 19 1 -0.000002008 0.000000085 0.000003457 20 6 -0.000059477 -0.000016333 0.000008017 21 8 -0.000000655 -0.000026050 -0.000026373 22 6 -0.000059422 0.000016773 0.000008177 23 8 -0.000000630 0.000025943 -0.000025601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091819 RMS 0.000023509 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 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 2.408630 0.671761 -0.662906 2 6 0 1.190115 1.289328 -0.033564 3 6 0 1.189871 -1.289514 -0.033337 4 6 0 2.408510 -0.672289 -0.662776 5 1 0 3.198778 1.315705 -1.057857 6 1 0 3.198542 -1.316452 -1.057602 7 1 0 1.217239 -2.407223 -0.047851 8 1 0 1.217693 2.407030 -0.048282 9 6 0 1.096757 -0.762682 1.405746 10 1 0 0.161559 -1.153430 1.884036 11 1 0 1.965538 -1.151638 1.994323 12 6 0 1.096940 0.762773 1.405617 13 1 0 0.161859 1.153829 1.883884 14 1 0 1.965842 1.151622 1.994084 15 8 0 -2.070757 0.000166 0.163566 16 6 0 -0.024199 -0.774660 -0.821430 17 6 0 -0.024077 0.774561 -0.821522 18 1 0 -0.000437 -1.182649 -1.864953 19 1 0 -0.000317 1.182420 -1.865097 20 6 0 -1.340823 1.142994 -0.178160 21 8 0 -1.875236 2.209067 0.078747 22 6 0 -1.341036 -1.142815 -0.178101 23 8 0 -1.875668 -2.208778 0.078809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504075 0.000000 3 C 2.393393 2.578842 0.000000 4 C 1.344050 2.393394 1.504075 0.000000 5 H 1.093153 2.254906 3.445651 2.175484 0.000000 6 H 2.175485 3.445652 2.254906 1.093153 2.632157 7 H 3.358251 3.696678 1.118139 2.192546 4.336681 8 H 2.192545 1.118139 3.696678 3.358251 2.476879 9 C 2.838654 2.508201 1.535312 2.451051 3.848054 10 H 3.855848 3.271419 2.179969 3.430239 4.896535 11 H 3.252995 3.266790 2.175333 2.736088 4.113935 12 C 2.451041 1.535312 2.508208 2.838639 3.285142 13 H 3.430235 2.179971 3.271463 3.855856 4.231184 14 H 2.736042 2.175333 3.266759 3.252924 3.295664 15 O 4.604238 3.511992 3.511942 4.604223 5.566913 16 C 2.834770 2.520979 1.536271 2.440025 3.848779 17 C 2.440040 1.536270 2.520974 2.834794 3.276505 18 H 3.269153 3.298799 2.187023 2.740205 4.138617 19 H 2.740267 2.187023 3.298840 3.269246 3.302062 20 C 3.809913 2.539284 3.513186 4.193757 4.627274 21 O 4.611385 3.202328 4.652688 5.215606 5.275943 22 C 4.193771 3.513251 2.539285 3.809908 5.237194 23 O 5.215636 4.652784 3.202366 4.611391 6.282037 6 7 8 9 10 6 H 0.000000 7 H 2.476881 0.000000 8 H 4.336681 4.814253 0.000000 9 C 3.285155 2.198176 3.489397 0.000000 10 H 4.231202 2.533504 4.186423 1.120732 0.000000 11 H 3.295710 2.511358 4.170806 1.119146 1.807348 12 C 3.848032 3.489401 2.198177 1.525455 2.185327 13 H 4.896536 4.186469 2.533488 2.185329 2.307259 14 H 4.113845 4.170766 2.511381 2.183119 2.929302 15 O 5.566888 4.080580 4.080659 3.486846 3.045330 16 C 3.276488 2.191998 3.501885 2.493391 2.738159 17 C 3.848810 3.501883 2.191996 2.929183 3.327409 18 H 3.301997 2.506826 4.203561 3.475296 3.752601 19 H 4.138733 4.203613 2.506797 3.960481 4.420225 20 C 5.237186 4.377750 2.856686 3.475939 3.432690 21 O 6.282021 5.557838 3.101859 4.407376 4.325966 22 C 4.627249 2.856652 4.377824 2.931879 2.551531 23 O 5.275915 3.101853 5.557941 3.561919 2.919400 11 12 13 14 15 11 H 0.000000 12 C 2.183118 0.000000 13 H 2.929271 1.120732 0.000000 14 H 2.303260 1.119146 1.807347 0.000000 15 O 4.579301 3.486914 3.045490 4.579387 0.000000 16 C 3.468375 2.929230 3.327523 3.949423 2.399786 17 C 3.949404 2.493385 2.738181 3.468370 2.399789 18 H 4.331285 3.960497 4.420322 4.920086 3.130522 19 H 4.920115 3.475291 3.752596 4.331283 3.130482 20 C 4.573514 2.931826 2.551508 3.956356 1.398441 21 O 5.451175 3.561766 2.919212 4.420473 2.219159 22 C 3.956379 3.476083 3.432936 4.573650 1.398440 23 O 4.420588 4.407599 4.326307 5.451400 2.219161 16 17 18 19 20 16 C 0.000000 17 C 1.549221 0.000000 18 H 1.120697 2.218103 0.000000 19 H 2.218101 1.120697 2.365069 0.000000 20 C 2.413439 1.511117 3.170256 2.155056 0.000000 21 O 3.624815 2.509000 4.335503 2.889265 1.219882 22 C 1.511116 2.413442 2.155055 3.170205 2.285809 23 O 2.508996 3.624817 2.889229 4.335428 3.403890 21 22 23 21 O 0.000000 22 C 3.403888 0.000000 23 O 4.417845 1.219882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963536 0.9059689 0.6758561 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 475.5768227510 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) = -0.159896420172 A.U. after 11 cycles Convg = 0.4774D-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 -0.000019964 0.000003080 -0.000066578 2 6 0.000049710 -0.000003326 0.000069848 3 6 0.000049849 0.000003219 0.000069494 4 6 -0.000019916 -0.000002857 -0.000066843 5 1 -0.000009357 -0.000001810 -0.000011606 6 1 -0.000009367 0.000001865 -0.000011643 7 1 0.000003881 0.000000562 0.000005945 8 1 0.000003864 -0.000000572 0.000006007 9 6 0.000216580 -0.000002533 0.000069072 10 1 0.000028834 0.000001286 0.000014602 11 1 0.000018934 0.000001474 -0.000006512 12 6 0.000216194 0.000001899 0.000069261 13 1 0.000028739 -0.000001377 0.000014620 14 1 0.000018921 -0.000001478 -0.000006424 15 8 -0.000165651 0.000000093 -0.000270441 16 6 -0.000001486 0.000000598 0.000140652 17 6 -0.000001484 -0.000000560 0.000140640 18 1 0.000001583 0.000002051 0.000010509 19 1 0.000001610 -0.000002049 0.000010516 20 6 -0.000071098 -0.000001524 -0.000000369 21 8 -0.000134740 -0.000013521 -0.000090799 22 6 -0.000071029 0.000001758 -0.000000083 23 8 -0.000134609 0.000013722 -0.000089869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270441 RMS 0.000069629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000159 Magnitude of corrector gradient = 0.0005771848 Magnitude of analytic gradient = 0.0005783804 Magnitude of difference = 0.0000450330 Angle between gradients (degrees)= 4.4652 Pt 23 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: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13255 NET REACTION COORDINATE UP TO THIS POINT = 5.94947 # OF POINTS ALONG THE PATH = 23 # 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 2.407532 0.671785 -0.667749 2 6 0 1.193279 1.289358 -0.028896 3 6 0 1.193046 -1.289551 -0.028695 4 6 0 2.407414 -0.672298 -0.667638 5 1 0 3.194312 1.315862 -1.069165 6 1 0 3.194081 -1.316580 -1.068947 7 1 0 1.220391 -2.407267 -0.043047 8 1 0 1.220826 2.407067 -0.043427 9 6 0 1.111936 -0.762661 1.410796 10 1 0 0.180575 -1.153409 1.896397 11 1 0 1.985752 -1.151643 1.992032 12 6 0 1.112092 0.762712 1.410679 13 1 0 0.180822 1.153726 1.896241 14 1 0 1.986000 1.151605 1.991836 15 8 0 -2.081160 0.000173 0.149686 16 6 0 -0.023873 -0.774740 -0.811860 17 6 0 -0.023748 0.774643 -0.811953 18 1 0 0.001362 -1.180846 -1.856598 19 1 0 0.001506 1.180619 -1.856741 20 6 0 -1.344933 1.143183 -0.178354 21 8 0 -1.882667 2.208655 0.074213 22 6 0 -1.345142 -1.142995 -0.178275 23 8 0 -1.883090 -2.208352 0.074321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504639 0.000000 3 C 2.393784 2.578909 0.000000 4 C 1.344083 2.393786 1.504639 0.000000 5 H 1.093157 2.255436 3.446131 2.175595 0.000000 6 H 2.175595 3.446132 2.255437 1.093157 2.632441 7 H 3.358589 3.696752 1.118143 2.193001 4.337161 8 H 2.193001 1.118143 3.696752 3.358589 2.477401 9 C 2.838406 2.508010 1.535033 2.450778 3.847954 10 H 3.855582 3.270999 2.179361 3.429950 4.896373 11 H 3.252265 3.266597 2.175027 2.735217 4.113408 12 C 2.450774 1.535033 2.508014 2.838400 3.285002 13 H 3.429948 2.179362 3.271021 3.855587 4.230962 14 H 2.735198 2.175027 3.266583 3.252232 3.294954 15 O 4.611683 3.523612 3.523582 4.611674 5.572005 16 C 2.832831 2.520911 1.535991 2.437714 3.846236 17 C 2.437724 1.535990 2.520907 2.832846 3.273376 18 H 3.261174 3.295917 2.184755 2.731544 4.128986 19 H 2.731588 2.184757 3.295945 3.261236 3.291288 20 C 3.813491 2.546807 3.518796 4.197080 4.629050 21 O 4.617172 3.212037 4.659189 5.220635 5.280162 22 C 4.197091 3.518840 2.546812 3.813490 5.238922 23 O 5.220660 4.659257 3.212074 4.617184 6.285511 6 7 8 9 10 6 H 0.000000 7 H 2.477402 0.000000 8 H 4.337162 4.814334 0.000000 9 C 3.285008 2.197760 3.489097 0.000000 10 H 4.230971 2.532750 4.185932 1.120681 0.000000 11 H 3.294974 2.510760 4.170447 1.119240 1.807710 12 C 3.847944 3.489099 2.197761 1.525373 2.185215 13 H 4.896374 4.185954 2.532742 2.185216 2.307135 14 H 4.113367 4.170429 2.510771 2.183120 2.929464 15 O 5.571990 4.090618 4.090666 3.516842 3.081752 16 C 3.273364 2.191897 3.501951 2.496078 2.742234 17 C 3.846256 3.501949 2.191896 2.931500 3.330809 18 H 3.291242 2.505815 4.200928 3.476221 3.757372 19 H 4.129062 4.200963 2.505798 3.960579 4.423324 20 C 5.238916 4.382338 2.863341 3.491968 3.450521 21 O 6.285497 5.563224 3.112053 4.425248 4.345204 22 C 4.629036 2.863325 4.382387 2.950768 2.575303 23 O 5.280151 3.112064 5.563295 3.584183 2.948149 11 12 13 14 15 11 H 0.000000 12 C 2.183119 0.000000 13 H 2.929450 1.120681 0.000000 14 H 2.303249 1.119239 1.807709 0.000000 15 O 4.610932 3.516878 3.081834 4.610977 0.000000 16 C 3.470225 2.931527 3.330869 3.951089 2.399477 17 C 3.951076 2.496071 2.742237 3.470219 2.399478 18 H 4.330198 3.960585 4.423373 4.918288 3.123600 19 H 4.918306 3.476216 3.757359 4.330196 3.123571 20 C 4.590236 2.950721 2.575263 3.975539 1.398611 21 O 5.471225 3.584059 2.947991 4.445359 2.218669 22 C 3.975571 3.492061 3.450668 4.590325 1.398611 23 O 4.445469 4.425403 4.345422 5.471384 2.218669 16 17 18 19 20 16 C 0.000000 17 C 1.549382 0.000000 18 H 1.121176 2.217171 0.000000 19 H 2.217170 1.121176 2.361464 0.000000 20 C 2.413495 1.510893 3.167037 2.152041 0.000000 21 O 3.625036 2.509434 4.332010 2.887135 1.219909 22 C 1.510892 2.413496 2.152039 3.166999 2.286178 23 O 2.509432 3.625036 2.887105 4.331953 3.403857 21 22 23 21 O 0.000000 22 C 3.403857 0.000000 23 O 4.417007 1.219909 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961479 0.9012450 0.6733737 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 475.2298460906 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) = -0.159902911158 A.U. after 11 cycles Convg = 0.9914D-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=2.60D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.83D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.04D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.13D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=2.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=3.72D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.06D-07 Max=6.54D-06 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.28D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.32D-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 -0.000020593 0.000015867 0.000061903 2 6 -0.000006360 -0.000022326 -0.000021312 3 6 -0.000006411 0.000022245 -0.000021508 4 6 -0.000020643 -0.000015741 0.000061753 5 1 -0.000020606 -0.000011776 0.000019976 6 1 -0.000020673 0.000011863 0.000019984 7 1 -0.000002092 0.000003659 -0.000002275 8 1 -0.000002076 -0.000003664 -0.000002215 9 6 -0.000142944 -0.000017217 -0.000063351 10 1 0.000020993 0.000007317 -0.000010446 11 1 -0.000046551 0.000008732 -0.000020396 12 6 -0.000142851 0.000016685 -0.000063193 13 1 0.000020831 -0.000007302 -0.000010320 14 1 -0.000046288 -0.000008672 -0.000020205 15 8 0.000354714 -0.000000128 0.000160704 16 6 -0.000042851 0.000012972 -0.000066006 17 6 -0.000042932 -0.000012806 -0.000065879 18 1 -0.000004822 -0.000002074 -0.000003258 19 1 -0.000004814 0.000002087 -0.000003218 20 6 -0.000037359 -0.000039666 0.000015218 21 8 0.000125708 -0.000019368 0.000008909 22 6 -0.000037365 0.000039991 0.000015341 23 8 0.000125985 0.000019322 0.000009793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354714 RMS 0.000062823 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= -0.0000036410 Current lowest Hessian eigenvalue = 0.0001903955 Pt 24 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 2.408041 0.671774 -0.665330 2 6 0 1.191683 1.289343 -0.031201 3 6 0 1.191445 -1.289532 -0.030991 4 6 0 2.407922 -0.672293 -0.665212 5 1 0 3.196480 1.315786 -1.063544 6 1 0 3.196246 -1.316514 -1.063312 7 1 0 1.218799 -2.407245 -0.045423 8 1 0 1.219242 2.407048 -0.045821 9 6 0 1.104372 -0.762673 1.408289 10 1 0 0.171134 -1.153426 1.890290 11 1 0 1.975693 -1.151637 1.993152 12 6 0 1.104540 0.762739 1.408168 13 1 0 0.171405 1.153777 1.890138 14 1 0 1.975966 1.151605 1.992938 15 8 0 -2.075836 0.000170 0.156841 16 6 0 -0.024045 -0.774697 -0.816625 17 6 0 -0.023922 0.774600 -0.816716 18 1 0 0.000460 -1.181747 -1.860754 19 1 0 0.000595 1.181521 -1.860896 20 6 0 -1.342878 1.143088 -0.178245 21 8 0 -1.879001 2.208877 0.076302 22 6 0 -1.343088 -1.142903 -0.178174 23 8 0 -1.879426 -2.208579 0.076394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504340 0.000000 3 C 2.393578 2.578875 0.000000 4 C 1.344067 2.393579 1.504340 0.000000 5 H 1.093143 2.255137 3.445869 2.175534 0.000000 6 H 2.175534 3.445870 2.255137 1.093142 2.632300 7 H 3.358413 3.696714 1.118141 2.192764 4.336906 8 H 2.192763 1.118141 3.696714 3.358414 2.477112 9 C 2.838501 2.508092 1.535151 2.450880 3.847969 10 H 3.855685 3.271203 2.179652 3.430059 4.896413 11 H 3.252580 3.266659 2.175135 2.735597 4.113622 12 C 2.450874 1.535151 2.508097 2.838490 3.285031 13 H 3.430056 2.179654 3.271235 3.855691 4.231024 14 H 2.735565 2.175135 3.266637 3.252530 3.295253 15 O 4.607838 3.517671 3.517633 4.607827 5.569336 16 C 2.833763 2.520941 1.536129 2.438828 3.847450 17 C 2.438839 1.536128 2.520937 2.833782 3.274873 18 H 3.265123 3.297356 2.185885 2.735825 4.133734 19 H 2.735876 2.185886 3.297390 3.265197 3.296586 20 C 3.811664 2.543032 3.515980 4.195384 4.628104 21 O 4.614264 3.207210 4.655965 5.218112 5.278008 22 C 4.195396 3.516032 2.543034 3.811661 5.238006 23 O 5.218138 4.656043 3.207246 4.614272 6.283743 6 7 8 9 10 6 H 0.000000 7 H 2.477113 0.000000 8 H 4.336906 4.814293 0.000000 9 C 3.285040 2.197950 3.489235 0.000000 10 H 4.231036 2.533110 4.186172 1.120691 0.000000 11 H 3.295285 2.511021 4.170596 1.119177 1.807489 12 C 3.847953 3.489238 2.197951 1.525413 2.185265 13 H 4.896414 4.186204 2.533098 2.185266 2.307203 14 H 4.113558 4.170568 2.511037 2.183106 2.929356 15 O 5.569317 4.085484 4.085544 3.501682 3.063413 16 C 3.274859 2.191946 3.501914 2.494736 2.740240 17 C 3.847474 3.501912 2.191944 2.930342 3.329146 18 H 3.296532 2.506316 4.202245 3.475757 3.755032 19 H 4.133825 4.202286 2.506295 3.960528 4.421816 20 C 5.237999 4.380033 2.859998 3.483970 3.441663 21 O 6.283728 5.560554 3.106975 4.416425 4.335745 22 C 4.628085 2.859974 4.380091 2.941343 2.563498 23 O 5.277988 3.106976 5.560637 3.573183 2.934000 11 12 13 14 15 11 H 0.000000 12 C 2.183106 0.000000 13 H 2.929334 1.120690 0.000000 14 H 2.303243 1.119177 1.807488 0.000000 15 O 4.594952 3.501732 3.063530 4.595015 0.000000 16 C 3.469276 2.930378 3.329230 3.950232 2.399563 17 C 3.950216 2.494730 2.740253 3.469271 2.399564 18 H 4.330709 3.960539 4.421887 4.919157 3.127080 19 H 4.919179 3.475752 3.755024 4.330707 3.127047 20 C 4.581881 2.941296 2.563469 3.965959 1.398489 21 O 5.461321 3.573051 2.933837 4.433067 2.218922 22 C 3.965985 3.484083 3.441851 4.581988 1.398488 23 O 4.433173 4.416606 4.336013 5.461504 2.218923 16 17 18 19 20 16 C 0.000000 17 C 1.549297 0.000000 18 H 1.120936 2.217635 0.000000 19 H 2.217634 1.120936 2.363268 0.000000 20 C 2.413451 1.510984 3.168636 2.153535 0.000000 21 O 3.624899 2.509173 4.333693 2.888093 1.219889 22 C 1.510983 2.413453 2.153534 3.168593 2.285990 23 O 2.509170 3.624900 2.888061 4.333630 3.403879 21 22 23 21 O 0.000000 22 C 3.403878 0.000000 23 O 4.417456 1.219889 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962438 0.9036183 0.6746209 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 475.4049350737 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) = -0.159909059306 A.U. after 11 cycles Convg = 0.4706D-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 -0.000010611 0.000004239 -0.000006864 2 6 0.000012699 -0.000005431 0.000016594 3 6 0.000012750 0.000005358 0.000016302 4 6 -0.000010844 -0.000003858 -0.000006938 5 1 -0.000007135 -0.000003003 0.000000571 6 1 -0.000006883 0.000002828 0.000000410 7 1 0.000000709 0.000000895 0.000001363 8 1 0.000000703 -0.000000908 0.000001417 9 6 0.000034198 -0.000004314 0.000007623 10 1 0.000012802 0.000001830 0.000002276 11 1 -0.000003625 0.000002183 -0.000006009 12 6 0.000034050 0.000003809 0.000007799 13 1 0.000012735 -0.000001882 0.000002313 14 1 -0.000003589 -0.000002195 -0.000005936 15 8 0.000030059 0.000000041 -0.000035752 16 6 -0.000009405 0.000002990 0.000027651 17 6 -0.000009399 -0.000002914 0.000027695 18 1 -0.000000508 0.000000193 0.000002517 19 1 -0.000000487 -0.000000184 0.000002531 20 6 -0.000028045 -0.000009544 0.000003410 21 8 -0.000016207 -0.000006620 -0.000031708 22 6 -0.000027998 0.000009705 0.000003624 23 8 -0.000015970 0.000006782 -0.000030890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035752 RMS 0.000013515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047397 Magnitude of corrector gradient = 0.0000849752 Magnitude of analytic gradient = 0.0001122657 Magnitude of difference = 0.0000759199 Angle between gradients (degrees)= 42.5285 Pt 24 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 2.408306 0.671768 -0.664104 2 6 0 1.190885 1.289333 -0.032372 3 6 0 1.190644 -1.289521 -0.032154 4 6 0 2.408186 -0.672291 -0.663980 5 1 0 3.197586 1.315747 -1.060676 6 1 0 3.197351 -1.316485 -1.060433 7 1 0 1.218001 -2.407231 -0.046629 8 1 0 1.218450 2.407036 -0.047042 9 6 0 1.100581 -0.762678 1.407011 10 1 0 0.166418 -1.153434 1.887221 11 1 0 1.970645 -1.151630 1.993686 12 6 0 1.100757 0.762756 1.406886 13 1 0 0.166704 1.153809 1.887070 14 1 0 1.970934 1.151606 1.993460 15 8 0 -2.073225 0.000168 0.160231 16 6 0 -0.024138 -0.774677 -0.819019 17 6 0 -0.024015 0.774579 -0.819111 18 1 0 0.000001 -1.182198 -1.862845 19 1 0 0.000129 1.181971 -1.862987 20 6 0 -1.341860 1.143038 -0.178211 21 8 0 -1.877117 2.208973 0.077494 22 6 0 -1.342072 -1.142856 -0.178146 23 8 0 -1.877545 -2.208679 0.077571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504190 0.000000 3 C 2.393473 2.578853 0.000000 4 C 1.344058 2.393474 1.504189 0.000000 5 H 1.093134 2.254985 3.445735 2.175503 0.000000 6 H 2.175503 3.445737 2.254985 1.093134 2.632232 7 H 3.358323 3.696691 1.118139 2.192643 4.336775 8 H 2.192642 1.118139 3.696691 3.358324 2.476963 9 C 2.838537 2.508132 1.535211 2.450919 3.847955 10 H 3.855734 3.271312 2.179807 3.430109 4.896420 11 H 3.252718 3.266686 2.175188 2.735762 4.113692 12 C 2.450911 1.535211 2.508138 2.838524 3.285020 13 H 3.430106 2.179810 3.271350 3.855741 4.231037 14 H 2.735724 2.175188 3.266660 3.252657 3.295355 15 O 4.605942 3.514748 3.514705 4.605928 5.568017 16 C 2.834251 2.520958 1.536201 2.439410 3.848086 17 C 2.439423 1.536200 2.520953 2.834273 3.275657 18 H 3.267124 3.298075 2.186452 2.737999 4.136151 19 H 2.738055 2.186453 3.298112 3.267207 3.299292 20 C 3.810765 2.541154 3.514576 4.194548 4.627649 21 O 4.612788 3.204753 4.654313 5.216827 5.276920 22 C 4.194561 3.514635 2.541155 3.810761 5.237564 23 O 5.216855 4.654400 3.204790 4.612795 6.282845 6 7 8 9 10 6 H 0.000000 7 H 2.476964 0.000000 8 H 4.336775 4.814268 0.000000 9 C 3.285030 2.198048 3.489305 0.000000 10 H 4.231052 2.533300 4.186299 1.120693 0.000000 11 H 3.295394 2.511153 4.170668 1.119143 1.807366 12 C 3.847936 3.489308 2.198049 1.525433 2.185291 13 H 4.896421 4.186338 2.533286 2.185292 2.307243 14 H 4.113615 4.170635 2.511172 2.183098 2.929296 15 O 5.567995 4.082957 4.083026 3.494201 3.054389 16 C 3.275641 2.191970 3.501895 2.494063 2.739253 17 C 3.848114 3.501893 2.191968 2.929760 3.328323 18 H 3.299234 2.506566 4.202899 3.475519 3.753867 19 H 4.136255 4.202945 2.506541 3.960498 4.421067 20 C 5.237556 4.378883 2.858335 3.479971 3.437251 21 O 6.282830 5.559182 3.104395 4.411917 4.330927 22 C 4.627627 2.858307 4.378948 2.936632 2.557614 23 O 5.276896 3.104393 5.559275 3.567572 2.926800 11 12 13 14 15 11 H 0.000000 12 C 2.183097 0.000000 13 H 2.929269 1.120693 0.000000 14 H 2.303237 1.119143 1.807366 0.000000 15 O 4.587056 3.494260 3.054528 4.587130 0.000000 16 C 3.468798 2.929802 3.328422 3.949799 2.399599 17 C 3.949782 2.494056 2.739271 3.468793 2.399602 18 H 4.330958 3.960511 4.421151 4.919584 3.128753 19 H 4.919609 3.475514 3.753860 4.330956 3.128717 20 C 4.577698 2.936583 2.557589 3.961165 1.398424 21 O 5.456255 3.567430 2.926626 4.426787 2.219037 22 C 3.961189 3.480099 3.437468 4.577820 1.398423 23 O 4.426896 4.412118 4.331231 5.456459 2.219038 16 17 18 19 20 16 C 0.000000 17 C 1.549256 0.000000 18 H 1.120816 2.217867 0.000000 19 H 2.217865 1.120816 2.364169 0.000000 20 C 2.413432 1.511036 3.169433 2.154279 0.000000 21 O 3.624835 2.509058 4.334573 2.888642 1.219878 22 C 1.511034 2.413434 2.154279 3.169386 2.285893 23 O 2.509055 3.624837 2.888608 4.334505 3.403879 21 22 23 21 O 0.000000 22 C 3.403877 0.000000 23 O 4.417652 1.219878 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963043 0.9048092 0.6752465 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 475.4930234403 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) = -0.159905091879 A.U. after 11 cycles Convg = 0.2476D-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 -0.000008188 -0.000002463 -0.000042126 2 6 0.000019609 0.000003959 0.000036429 3 6 0.000019731 -0.000004042 0.000036060 4 6 -0.000008097 0.000002602 -0.000042398 5 1 0.000000378 0.000002115 -0.000010149 6 1 0.000000329 -0.000002042 -0.000010162 7 1 0.000001952 -0.000000641 0.000003344 8 1 0.000001930 0.000000637 0.000003402 9 6 0.000123911 0.000002870 0.000044945 10 1 0.000007937 -0.000001235 0.000009481 11 1 0.000019567 -0.000001414 0.000001827 12 6 0.000123664 -0.000003367 0.000045132 13 1 0.000007923 0.000001144 0.000009468 14 1 0.000019478 0.000001359 0.000001839 15 8 -0.000135409 0.000000144 -0.000127312 16 6 0.000008364 -0.000002389 0.000074196 17 6 0.000008436 0.000002425 0.000074224 18 1 0.000001849 0.000001371 0.000005418 19 1 0.000001879 -0.000001362 0.000005417 20 6 -0.000020213 0.000007217 -0.000003357 21 8 -0.000087565 0.000002200 -0.000056702 22 6 -0.000020147 -0.000007148 -0.000003110 23 8 -0.000087318 -0.000001938 -0.000055866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135409 RMS 0.000040209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035060 Magnitude of corrector gradient = 0.0003308918 Magnitude of analytic gradient = 0.0003340015 Magnitude of difference = 0.0000476435 Angle between gradients (degrees)= 8.2007 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036245 Current lowest Hessian eigenvalue = 0.0000036309 Pt 24 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: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06629 NET REACTION COORDINATE UP TO THIS POINT = 6.01576 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000952 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368749 0.703040 -0.653418 2 6 0 1.452392 1.359323 0.150027 3 6 0 1.452168 -1.359507 0.150351 4 6 0 2.368597 -0.703548 -0.653307 5 1 0 2.970407 1.251495 -1.392733 6 1 0 2.970156 -1.252254 -1.392505 7 1 0 1.278315 -2.442365 0.041329 8 1 0 1.278554 2.442172 0.040785 9 6 0 1.030334 -0.760888 1.446493 10 1 0 0.018747 -1.146225 1.748293 11 1 0 1.753819 -1.129276 2.227721 12 6 0 1.030734 0.761051 1.446394 13 1 0 0.019484 1.146978 1.748561 14 1 0 1.754778 1.129142 2.227249 15 8 0 -2.012944 0.000148 0.282989 16 6 0 -0.240288 -0.698492 -1.104347 17 6 0 -0.240144 0.698403 -1.104384 18 1 0 0.145830 -1.353227 -1.889263 19 1 0 0.146043 1.353021 -1.889413 20 6 0 -1.360966 1.139916 -0.230295 21 8 0 -1.820366 2.219127 0.105799 22 6 0 -1.361195 -1.139771 -0.230267 23 8 0 -1.820814 -2.218886 0.105839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384175 0.000000 3 C 2.395885 2.718830 0.000000 4 C 1.406588 2.395875 1.384192 0.000000 5 H 1.099720 2.167050 3.391680 2.175115 0.000000 6 H 2.175113 3.391659 2.167071 1.099712 2.503750 7 H 3.400778 3.807224 1.102131 2.166729 4.308633 8 H 2.166800 1.102141 3.807218 3.400811 2.516953 9 C 2.888610 2.520764 1.488715 2.490661 3.984316 10 H 3.835427 3.299631 2.157221 3.389017 4.932282 11 H 3.469364 3.255887 2.111744 2.976494 4.500650 12 C 2.490554 1.488722 2.520735 2.888542 3.473257 13 H 3.389046 2.157227 3.299898 3.835590 4.311219 14 H 2.976032 2.111698 3.255527 3.468880 3.820601 15 O 4.535432 3.724727 3.724682 4.535387 5.404415 16 C 2.995780 2.945034 2.208079 2.647591 3.767517 17 C 2.647586 2.207949 2.945042 2.995741 3.270580 18 H 3.270614 3.636446 2.422103 2.624950 3.874192 19 H 2.624991 2.421963 3.636538 3.270654 2.869500 20 C 3.778977 2.847415 3.782292 4.181739 4.486035 21 O 4.519249 3.384105 4.849545 5.163882 5.112086 22 C 4.181805 3.782377 2.847484 3.778968 5.082545 23 O 5.163967 4.849682 3.384217 4.519260 6.102873 6 7 8 9 10 6 H 0.000000 7 H 2.516858 0.000000 8 H 4.308669 4.884537 0.000000 9 C 3.473365 2.205299 3.506739 0.000000 10 H 4.311226 2.486003 4.168847 1.123777 0.000000 11 H 3.821078 2.594342 4.214713 1.126702 1.800170 12 C 3.984233 3.506762 2.205293 1.521939 2.180129 13 H 4.932452 4.169254 2.485816 2.180141 2.293203 14 H 4.500090 4.214371 2.594505 2.169473 2.901809 15 O 5.404357 4.105685 4.105618 3.345812 2.754824 16 C 3.270572 2.580662 3.671781 2.850466 2.899158 17 C 3.767507 3.671893 2.580423 3.201658 3.406969 18 H 2.869457 2.489162 4.406042 3.501497 3.645656 19 H 3.874273 4.406218 2.488874 4.047079 4.415353 20 C 5.082503 4.457838 2.955744 3.484679 3.323381 21 O 6.102828 5.597810 3.107617 4.336409 4.172016 22 C 4.485985 2.955931 4.457809 2.945248 2.412256 23 O 5.112026 3.107845 5.597836 3.471622 2.689283 11 12 13 14 15 11 H 0.000000 12 C 2.169484 0.000000 13 H 2.901525 1.123775 0.000000 14 H 2.258419 1.126705 1.800196 0.000000 15 O 4.387035 3.346111 2.755700 4.387539 0.000000 16 C 3.907007 3.201881 3.407686 4.291860 2.356928 17 C 4.291762 2.850530 2.899641 3.907048 2.356944 18 H 4.425532 4.047201 4.415966 5.069175 3.348224 19 H 5.069273 3.501530 3.646002 4.425500 3.348257 20 C 4.570882 2.945344 2.412792 3.968312 1.409825 21 O 5.337523 3.471592 2.689465 4.297706 2.234357 22 C 3.968012 3.485060 3.324343 4.571284 1.409831 23 O 4.297398 4.336869 4.173041 5.338027 2.234369 16 17 18 19 20 16 C 0.000000 17 C 1.396896 0.000000 18 H 1.092638 2.230291 0.000000 19 H 2.230311 1.092674 2.706248 0.000000 20 C 2.323711 1.488358 3.352368 2.251481 0.000000 21 O 3.531799 2.504844 4.539593 2.932196 1.220124 22 C 1.488347 2.323730 2.251434 3.352395 2.279687 23 O 2.504837 3.531817 2.932146 4.539612 3.406758 21 22 23 21 O 0.000000 22 C 3.406754 0.000000 23 O 4.438013 1.220125 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175898 0.8785736 0.6743756 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 470.3368201395 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) = -0.512097484911E-01 A.U. after 16 cycles Convg = 0.7699D-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=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.49D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.59D-09 Max=6.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.71 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 -0.000891328 0.002042808 0.000768900 2 6 0.007808699 0.002294790 0.004360801 3 6 0.007821807 -0.002286620 0.004329634 4 6 -0.000899425 -0.002043395 0.000815228 5 1 -0.000438490 -0.000156612 -0.000305872 6 1 -0.000437614 0.000153600 -0.000306990 7 1 0.000187600 -0.000030204 0.000186851 8 1 0.000199818 0.000023908 0.000185649 9 6 0.000029476 -0.000001948 -0.000046181 10 1 -0.000029233 -0.000026749 -0.000222147 11 1 -0.000189485 0.000076525 0.000204821 12 6 0.000023363 0.000006930 -0.000040288 13 1 -0.000031547 0.000023231 -0.000226209 14 1 -0.000193119 -0.000075182 0.000207523 15 8 -0.000430243 -0.000002321 0.001026126 16 6 -0.006246947 0.001951225 -0.006434688 17 6 -0.006253823 -0.001942641 -0.006448167 18 1 0.000472908 0.000007329 0.000718676 19 1 0.000462148 -0.000021033 0.000734645 20 6 -0.000753743 0.000015179 0.000211180 21 8 0.000273924 0.000107387 0.000035214 22 6 -0.000758173 -0.000012488 0.000210348 23 8 0.000273426 -0.000103720 0.000034946 ------------------------------------------------------------------- Cartesian Forces: Max 0.007821807 RMS 0.002269853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.26533 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366537 0.707436 -0.651474 2 6 0 1.468967 1.363724 0.158752 3 6 0 1.468726 -1.363907 0.159051 4 6 0 2.366397 -0.707945 -0.651318 5 1 0 2.961077 1.248839 -1.401664 6 1 0 2.960838 -1.249619 -1.401392 7 1 0 1.283346 -2.444254 0.046080 8 1 0 1.283729 2.444068 0.045551 9 6 0 1.030423 -0.760851 1.446493 10 1 0 0.017670 -1.146717 1.742950 11 1 0 1.749290 -1.127697 2.233309 12 6 0 1.030800 0.761018 1.446402 13 1 0 0.018338 1.147418 1.743151 14 1 0 1.750152 1.127598 2.232903 15 8 0 -2.013603 0.000146 0.284684 16 6 0 -0.253503 -0.693229 -1.117080 17 6 0 -0.253378 0.693136 -1.117120 18 1 0 0.159864 -1.358543 -1.878235 19 1 0 0.160032 1.358318 -1.878368 20 6 0 -1.362575 1.139859 -0.230157 21 8 0 -1.819998 2.219398 0.105939 22 6 0 -1.362805 -1.139712 -0.230133 23 8 0 -1.820446 -2.219154 0.105978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375795 0.000000 3 C 2.398641 2.727631 0.000000 4 C 1.415381 2.398626 1.375790 0.000000 5 H 1.099718 2.162057 3.389600 2.178455 0.000000 6 H 2.178448 3.389585 2.162046 1.099719 2.498457 7 H 3.404854 3.814163 1.101942 2.161974 4.306933 8 H 2.161991 1.101940 3.814156 3.404847 2.517240 9 C 2.888344 2.522779 1.487713 2.487656 3.984755 10 H 3.832535 3.304279 2.159044 3.382537 4.928583 11 H 3.474288 3.254158 2.106432 2.979611 4.508811 12 C 2.487598 1.487712 2.522768 2.888269 3.474970 13 H 3.382581 2.159035 3.304505 3.832654 4.308116 14 H 2.979277 2.106400 3.253868 3.473860 3.832899 15 O 4.534564 3.742124 3.742063 4.534522 5.399115 16 C 3.007202 2.970809 2.245972 2.661020 3.766449 17 C 2.661012 2.245887 2.970805 3.007195 3.274522 18 H 3.262303 3.643323 2.421505 2.607181 3.856469 19 H 2.607217 2.421405 3.643387 3.262383 2.843428 20 C 3.777668 2.866879 3.799552 4.182940 4.480878 21 O 4.515172 3.398861 4.864011 5.164172 5.106224 22 C 4.182998 3.799651 2.866931 3.777666 5.076771 23 O 5.164251 4.864158 3.398958 4.515186 6.096140 6 7 8 9 10 6 H 0.000000 7 H 2.517202 0.000000 8 H 4.306931 4.888322 0.000000 9 C 3.475031 2.204307 3.506894 0.000000 10 H 4.308098 2.482923 4.168670 1.123587 0.000000 11 H 3.833244 2.595071 4.214325 1.127132 1.799812 12 C 3.984675 3.506914 2.204317 1.521869 2.180327 13 H 4.928716 4.168981 2.482814 2.180324 2.294135 14 H 4.508327 4.214051 2.595217 2.168568 2.900699 15 O 5.399058 4.111191 4.111245 3.345894 2.750982 16 C 3.274506 2.604022 3.682041 2.867916 2.908429 17 C 3.766469 3.682087 2.603894 3.214705 3.411528 18 H 2.843360 2.478703 4.407253 3.488399 3.630162 19 H 3.856599 4.407368 2.478510 4.037717 4.405612 20 C 5.076741 4.463527 2.963090 3.485727 3.320642 21 O 6.096106 5.602140 3.112434 4.336342 4.169839 22 C 4.480827 2.963146 4.463588 2.946549 2.408074 23 O 5.106157 3.112520 5.602249 3.471467 2.684859 11 12 13 14 15 11 H 0.000000 12 C 2.168569 0.000000 13 H 2.900448 1.123586 0.000000 14 H 2.255295 1.127134 1.799841 0.000000 15 O 4.385035 3.346178 2.751753 4.385493 0.000000 16 C 3.927473 3.214920 3.412155 4.307253 2.354499 17 C 4.307143 2.867990 2.908841 3.927536 2.354502 18 H 4.414109 4.037856 4.406167 5.060767 3.353836 19 H 5.060820 3.488424 3.630422 4.414098 3.353821 20 C 4.571016 2.946628 2.408511 3.969369 1.409910 21 O 5.335594 3.471421 2.684974 4.296740 2.234841 22 C 3.969109 3.486099 3.321501 4.571404 1.409912 23 O 4.296490 4.336792 4.170764 5.336078 2.234846 16 17 18 19 20 16 C 0.000000 17 C 1.386365 0.000000 18 H 1.092187 2.226982 0.000000 19 H 2.226975 1.092188 2.716861 0.000000 20 C 2.318811 1.488819 3.357975 2.254475 0.000000 21 O 3.526057 2.505922 4.545158 2.932482 1.219672 22 C 1.488816 2.318815 2.254473 3.357955 2.279571 23 O 2.505919 3.526060 2.932471 4.545133 3.406699 21 22 23 21 O 0.000000 22 C 3.406698 0.000000 23 O 4.438552 1.219673 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2146901 0.8759177 0.6731174 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 470.0614341600 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) = -0.531885168554E-01 A.U. after 13 cycles Convg = 0.9369D-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=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.30D-09 Max=5.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.93 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 -0.001240312 0.002701400 0.001114637 2 6 0.012418012 0.003684595 0.007107881 3 6 0.012405741 -0.003685083 0.007104480 4 6 -0.001234988 -0.002701926 0.001121740 5 1 -0.000643403 -0.000208581 -0.000526628 6 1 -0.000642112 0.000208011 -0.000525284 7 1 0.000428552 -0.000135369 0.000376245 8 1 0.000430231 0.000136432 0.000377004 9 6 0.000226895 -0.000006518 0.000109724 10 1 -0.000063275 -0.000031454 -0.000398969 11 1 -0.000346322 0.000122999 0.000400687 12 6 0.000217731 0.000007095 0.000110921 13 1 -0.000064928 0.000030251 -0.000400733 14 1 -0.000349369 -0.000122071 0.000402245 15 8 -0.000694140 -0.000000459 0.001928692 16 6 -0.010083434 0.002827039 -0.010208028 17 6 -0.010089003 -0.002827938 -0.010209312 18 1 0.000721657 -0.000109598 0.000916185 19 1 0.000721935 0.000110094 0.000916063 20 6 -0.001492400 -0.000069142 -0.000043741 21 8 0.000432675 0.000298897 0.000185508 22 6 -0.001491363 0.000069238 -0.000044166 23 8 0.000431618 -0.000297912 0.000184849 ------------------------------------------------------------------- Cartesian Forces: Max 0.012418012 RMS 0.003610662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 0.53056 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364826 0.711052 -0.649921 2 6 0 1.485323 1.368375 0.167911 3 6 0 1.485069 -1.368558 0.168206 4 6 0 2.364690 -0.711562 -0.649758 5 1 0 2.951879 1.246226 -1.410422 6 1 0 2.951656 -1.247013 -1.410133 7 1 0 1.291165 -2.446968 0.052585 8 1 0 1.291568 2.446787 0.052064 9 6 0 1.030829 -0.760845 1.446797 10 1 0 0.016404 -1.147060 1.736569 11 1 0 1.743751 -1.125967 2.240305 12 6 0 1.031196 0.761012 1.446707 13 1 0 0.017047 1.147747 1.736748 14 1 0 1.744577 1.125882 2.239921 15 8 0 -2.014255 0.000146 0.286716 16 6 0 -0.266830 -0.689088 -1.130155 17 6 0 -0.266711 0.688995 -1.130196 18 1 0 0.172172 -1.363333 -1.868160 19 1 0 0.172345 1.363111 -1.868290 20 6 0 -1.364760 1.139734 -0.230504 21 8 0 -1.819576 2.219742 0.106195 22 6 0 -1.364988 -1.139586 -0.230480 23 8 0 -1.820026 -2.219497 0.106234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369106 0.000000 3 C 2.401684 2.736934 0.000000 4 C 1.422614 2.401668 1.369103 0.000000 5 H 1.099729 2.157972 3.388318 2.180903 0.000000 6 H 2.180897 3.388305 2.157964 1.099730 2.493240 7 H 3.408718 3.822021 1.101787 2.158096 4.305583 8 H 2.158110 1.101786 3.822014 3.408711 2.517309 9 C 2.888296 2.525013 1.486756 2.485389 3.985281 10 H 3.829230 3.308447 2.160046 3.376191 4.924265 11 H 3.480486 3.253205 2.102227 2.984922 4.518261 12 C 2.485340 1.486754 2.525002 2.888226 3.476728 13 H 3.376235 2.160037 3.308656 3.829343 4.304372 14 H 2.984625 2.102199 3.252934 3.480085 3.846696 15 O 4.534206 3.759416 3.759343 4.534167 5.394022 16 C 3.019376 2.998028 2.283981 2.675104 3.766176 17 C 2.675096 2.283914 2.998017 3.019380 3.278468 18 H 3.254982 3.651326 2.422914 2.591610 3.840064 19 H 2.591636 2.422820 3.651380 3.255068 2.819417 20 C 3.777498 2.886864 3.817332 4.184719 4.476261 21 O 4.511882 3.413355 4.878568 5.164504 5.100455 22 C 4.184771 3.817442 2.886902 3.777499 5.071460 23 O 5.164579 4.878726 3.413442 4.511900 6.089545 6 7 8 9 10 6 H 0.000000 7 H 2.517274 0.000000 8 H 4.305586 4.893755 0.000000 9 C 3.476778 2.203318 3.507444 0.000000 10 H 4.304350 2.480036 4.168853 1.123472 0.000000 11 H 3.846997 2.595380 4.213957 1.127487 1.799423 12 C 3.985206 3.507463 2.203328 1.521857 2.180496 13 H 4.924395 4.169143 2.479933 2.180492 2.294806 14 H 4.517805 4.213701 2.595520 2.167538 2.899346 15 O 5.393976 4.119342 4.119415 3.346256 2.746220 16 C 3.278463 2.629898 3.695938 2.886130 2.916859 17 C 3.766216 3.695973 2.629792 3.229015 3.416079 18 H 2.819371 2.472989 4.411045 3.476956 3.614569 19 H 3.840212 4.411147 2.472807 4.029638 4.395484 20 C 5.071443 4.471969 2.973939 3.487748 3.317592 21 O 6.089524 5.608723 3.119888 4.336580 4.167049 22 C 4.476219 2.973974 4.472046 2.949007 2.403660 23 O 5.100396 3.119956 5.608846 3.471621 2.679662 11 12 13 14 15 11 H 0.000000 12 C 2.167538 0.000000 13 H 2.899112 1.123471 0.000000 14 H 2.251849 1.127489 1.799450 0.000000 15 O 4.382607 3.346531 2.746956 4.383047 0.000000 16 C 3.948835 3.229223 3.416677 4.324036 2.352884 17 C 4.323924 2.886205 2.917249 3.948904 2.352884 18 H 4.405189 4.029778 4.396015 5.054204 3.359022 19 H 5.054243 3.476974 3.614803 4.405178 3.359009 20 C 4.571776 2.949080 2.404066 3.971293 1.409972 21 O 5.333432 3.471566 2.679750 4.295638 2.235419 22 C 3.971048 3.488113 3.318418 4.572157 1.409974 23 O 4.295413 4.337023 4.167943 5.333908 2.235422 16 17 18 19 20 16 C 0.000000 17 C 1.378083 0.000000 18 H 1.091778 2.224693 0.000000 19 H 2.224688 1.091780 2.726443 0.000000 20 C 2.315041 1.489404 3.362948 2.257195 0.000000 21 O 3.521488 2.506640 4.550117 2.932603 1.219280 22 C 1.489401 2.315041 2.257193 3.362931 2.279320 23 O 2.506636 3.521487 2.932593 4.550095 3.406625 21 22 23 21 O 0.000000 22 C 3.406624 0.000000 23 O 4.439240 1.219280 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114332 0.8729608 0.6717143 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 469.7404499133 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) = -0.557851384037E-01 A.U. after 13 cycles Convg = 0.8146D-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=2.63D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.77D-03 Max=8.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.98D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.60D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.04 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 -0.001096800 0.002540311 0.001007772 2 6 0.014239018 0.004339152 0.008485039 3 6 0.014228886 -0.004338314 0.008481578 4 6 -0.001093872 -0.002541684 0.001013149 5 1 -0.000710471 -0.000219325 -0.000602167 6 1 -0.000709266 0.000218825 -0.000601099 7 1 0.000721179 -0.000241367 0.000576730 8 1 0.000722450 0.000241609 0.000577182 9 6 0.000568727 -0.000031020 0.000440721 10 1 -0.000085892 -0.000019690 -0.000535792 11 1 -0.000476947 0.000145467 0.000568136 12 6 0.000560423 0.000031478 0.000441154 13 1 -0.000087551 0.000018647 -0.000537329 14 1 -0.000479474 -0.000144480 0.000569600 15 8 -0.000765403 -0.000000384 0.002655616 16 6 -0.011749984 0.002550284 -0.011948709 17 6 -0.011753764 -0.002549825 -0.011949878 18 1 0.000706104 -0.000143262 0.000885173 19 1 0.000706221 0.000143248 0.000885455 20 6 -0.002268070 -0.000161408 -0.000584235 21 8 0.000546343 0.000449698 0.000378157 22 6 -0.002267020 0.000161461 -0.000583820 23 8 0.000545164 -0.000449423 0.000377567 ------------------------------------------------------------------- Cartesian Forces: Max 0.014239018 RMS 0.004184000 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.79580 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363573 0.713908 -0.648765 2 6 0 1.501419 1.373112 0.177388 3 6 0 1.501155 -1.373295 0.177680 4 6 0 2.363439 -0.714420 -0.648597 5 1 0 2.943023 1.243761 -1.418801 6 1 0 2.942815 -1.244553 -1.418498 7 1 0 1.302309 -2.450587 0.061149 8 1 0 1.302727 2.450407 0.060633 9 6 0 1.031625 -0.760868 1.447487 10 1 0 0.014980 -1.147182 1.729107 11 1 0 1.737151 -1.124229 2.248762 12 6 0 1.031983 0.761036 1.447398 13 1 0 0.015602 1.147857 1.729267 14 1 0 1.737947 1.124158 2.248397 15 8 0 -2.014860 0.000145 0.289121 16 6 0 -0.280171 -0.685983 -1.143426 17 6 0 -0.280055 0.685890 -1.143469 18 1 0 0.182114 -1.367496 -1.859682 19 1 0 0.182290 1.367275 -1.859810 20 6 0 -1.367625 1.139537 -0.231498 21 8 0 -1.819105 2.220155 0.106591 22 6 0 -1.367852 -1.139389 -0.231474 23 8 0 -1.819556 -2.219910 0.106629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363961 0.000000 3 C 2.404827 2.746407 0.000000 4 C 1.428328 2.404813 1.363959 0.000000 5 H 1.099755 2.154710 3.387730 2.182568 0.000000 6 H 2.182563 3.387720 2.154702 1.099756 2.488314 7 H 3.412373 3.830644 1.101670 2.154997 4.304695 8 H 2.155010 1.101669 3.830636 3.412367 2.517000 9 C 2.888482 2.527396 1.485912 2.483839 3.985924 10 H 3.825418 3.311981 2.160270 3.369869 4.919285 11 H 3.488097 3.253133 2.099311 2.992469 4.529075 12 C 2.483798 1.485911 2.527385 2.888415 3.478533 13 H 3.369914 2.160260 3.312174 3.825527 4.299922 14 H 2.992201 2.099286 3.252877 3.487720 3.861976 15 O 4.534287 3.776472 3.776389 4.534250 5.389265 16 C 3.032122 3.026299 2.321818 2.689673 3.766792 17 C 2.689663 2.321764 3.026283 3.032133 3.282569 18 H 3.249204 3.660759 2.427086 2.579034 3.825658 19 H 2.579052 2.426996 3.660804 3.249292 2.798462 20 C 3.778506 2.907432 3.835576 4.187119 4.472386 21 O 4.509339 3.427591 4.893063 5.164854 5.094903 22 C 4.187168 3.835694 2.907459 3.778509 5.066833 23 O 5.164927 4.893229 3.427671 4.509359 6.083265 6 7 8 9 10 6 H 0.000000 7 H 2.516968 0.000000 8 H 4.304701 4.900994 0.000000 9 C 3.478573 2.202352 3.508440 0.000000 10 H 4.299896 2.477531 4.169502 1.123439 0.000000 11 H 3.862240 2.594988 4.213628 1.127758 1.799010 12 C 3.985853 3.508459 2.202361 1.521904 2.180585 13 H 4.919413 4.169775 2.477432 2.180581 2.295039 14 H 4.528644 4.213387 2.595124 2.166488 2.897802 15 O 5.389227 4.130577 4.130662 3.346942 2.740469 16 C 3.282575 2.658772 3.713794 2.905039 2.924255 17 C 3.766848 3.713821 2.658680 3.244483 3.420364 18 H 2.798433 2.473361 4.418118 3.468002 3.599428 19 H 3.825820 4.418211 2.473187 4.023503 4.385295 20 C 5.066828 4.483657 2.989063 3.490979 3.314311 21 O 6.083254 5.617928 3.130649 4.337184 4.163579 22 C 4.472352 2.989084 4.483744 2.952910 2.399200 23 O 5.094851 3.130706 5.618063 3.472166 2.673706 11 12 13 14 15 11 H 0.000000 12 C 2.166488 0.000000 13 H 2.897582 1.123438 0.000000 14 H 2.248387 1.127760 1.799036 0.000000 15 O 4.379725 3.347210 2.741174 4.380151 0.000000 16 C 3.970968 3.244685 3.420938 4.342105 2.352043 17 C 4.341990 2.905113 2.924626 3.971041 2.352043 18 H 4.399617 4.023643 4.385805 5.050274 3.363702 19 H 5.050301 3.468014 3.599639 4.399607 3.363690 20 C 4.573397 2.952977 2.399580 3.974254 1.410025 21 O 5.331112 3.472103 2.673771 4.294318 2.236086 22 C 3.974020 3.491337 3.315108 4.573772 1.410027 23 O 4.294114 4.337623 4.164446 5.331583 2.236088 16 17 18 19 20 16 C 0.000000 17 C 1.371873 0.000000 18 H 1.091417 2.223276 0.000000 19 H 2.223273 1.091418 2.734770 0.000000 20 C 2.312292 1.490065 3.367178 2.259535 0.000000 21 O 3.518025 2.507049 4.554377 2.932528 1.218964 22 C 1.490062 2.312290 2.259534 3.367163 2.278926 23 O 2.507046 3.518022 2.932520 4.554356 3.406531 21 22 23 21 O 0.000000 22 C 3.406531 0.000000 23 O 4.440065 1.218964 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078557 0.8696974 0.6701769 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 469.3739842168 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) = -0.585893617194E-01 A.U. after 12 cycles Convg = 0.5019D-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=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.03D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.47D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=4.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.31 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 -0.000809443 0.002029101 0.000746520 2 6 0.014355326 0.004359416 0.008832776 3 6 0.014346660 -0.004358865 0.008830165 4 6 -0.000807420 -0.002030561 0.000750064 5 1 -0.000683706 -0.000202798 -0.000584101 6 1 -0.000682678 0.000202369 -0.000583279 7 1 0.000994776 -0.000321416 0.000745062 8 1 0.000995780 0.000321572 0.000745337 9 6 0.000947995 -0.000056231 0.000834334 10 1 -0.000092630 0.000002030 -0.000624559 11 1 -0.000567835 0.000142116 0.000680621 12 6 0.000940393 0.000056785 0.000834534 13 1 -0.000094155 -0.000002973 -0.000625910 14 1 -0.000570057 -0.000141120 0.000681900 15 8 -0.000690553 -0.000000334 0.003143898 16 6 -0.011992987 0.001909243 -0.012244806 17 6 -0.011995487 -0.001908313 -0.012245528 18 1 0.000541349 -0.000133024 0.000720394 19 1 0.000541594 0.000133070 0.000720664 20 6 -0.002945421 -0.000224656 -0.001245863 21 8 0.000607051 0.000535593 0.000566661 22 6 -0.002944422 0.000224743 -0.001245058 23 8 0.000605870 -0.000535749 0.000566175 ------------------------------------------------------------------- Cartesian Forces: Max 0.014355326 RMS 0.004267462 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= -0.0029958089 Current lowest Hessian eigenvalue = 0.0000004826 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.06103 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362681 0.716107 -0.647952 2 6 0 1.517237 1.377727 0.187032 3 6 0 1.516964 -1.377909 0.187321 4 6 0 2.362549 -0.716621 -0.647781 5 1 0 2.934721 1.241519 -1.426583 6 1 0 2.934524 -1.242317 -1.426270 7 1 0 1.316906 -2.455006 0.071782 8 1 0 1.317336 2.454828 0.071269 9 6 0 1.032850 -0.760912 1.448612 10 1 0 0.013483 -1.147030 1.720659 11 1 0 1.729592 -1.122665 2.258508 12 6 0 1.033200 0.761081 1.448522 13 1 0 0.014083 1.147693 1.720803 14 1 0 1.730362 1.122607 2.258160 15 8 0 -2.015376 0.000145 0.291862 16 6 0 -0.293441 -0.683706 -1.156719 17 6 0 -0.293327 0.683614 -1.156762 18 1 0 0.189351 -1.370996 -1.853182 19 1 0 0.189531 1.370775 -1.853307 20 6 0 -1.371203 1.139287 -0.233234 21 8 0 -1.818599 2.220616 0.107134 22 6 0 -1.371429 -1.139139 -0.233208 23 8 0 -1.819050 -2.220371 0.107172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360042 0.000000 3 C 2.407867 2.755636 0.000000 4 C 1.432728 2.407854 1.360042 0.000000 5 H 1.099797 2.152108 3.387643 2.183627 0.000000 6 H 2.183622 3.387635 2.152101 1.099798 2.483836 7 H 3.415790 3.839695 1.101595 2.152470 4.304268 8 H 2.152481 1.101594 3.839687 3.415786 2.516270 9 C 2.888878 2.529821 1.485229 2.482927 3.986677 10 H 3.821038 3.314768 2.159835 3.363462 4.913648 11 H 3.497055 3.253931 2.097659 3.002003 4.541101 12 C 2.482891 1.485228 2.529809 2.888816 3.480350 13 H 3.363507 2.159824 3.314948 3.821145 4.294760 14 H 3.001759 2.097637 3.253689 3.496701 3.878396 15 O 4.534671 3.793162 3.793071 4.534635 5.384935 16 C 3.045209 3.055115 2.359222 2.704512 3.768334 17 C 2.704500 2.359178 3.055093 3.045226 3.286998 18 H 3.245295 3.671680 2.434391 2.569823 3.813696 19 H 2.569835 2.434304 3.671717 3.245385 2.781163 20 C 3.780603 2.928577 3.854173 4.190125 4.469397 21 O 4.507416 3.441605 4.907320 5.165197 5.089692 22 C 4.190170 3.854298 2.928595 3.780607 5.063063 23 O 5.165268 4.907495 3.441679 4.507438 6.077452 6 7 8 9 10 6 H 0.000000 7 H 2.516240 0.000000 8 H 4.304277 4.909835 0.000000 9 C 3.480382 2.201432 3.509842 0.000000 10 H 4.294732 2.475582 4.170600 1.123479 0.000000 11 H 3.878629 2.593687 4.213363 1.127939 1.798585 12 C 3.986610 3.509860 2.201440 1.521993 2.180543 13 H 4.913775 4.170858 2.475487 2.180538 2.294723 14 H 4.540693 4.213136 2.593819 2.165534 2.896176 15 O 5.384905 4.144913 4.145010 3.347978 2.733814 16 C 3.287014 2.690713 3.735365 2.924509 2.930559 17 C 3.768404 3.735386 2.690631 3.260885 3.424170 18 H 2.781149 2.480312 4.428633 3.462013 3.585169 19 H 3.813869 4.428719 2.480143 4.019695 4.375337 20 C 5.063068 4.498656 3.008590 3.495544 3.310936 21 O 6.077450 5.629750 3.144873 4.338183 4.159451 22 C 4.469370 3.008599 4.498752 2.958400 2.394919 23 O 5.089646 3.144921 5.629894 3.473157 2.667130 11 12 13 14 15 11 H 0.000000 12 C 2.165534 0.000000 13 H 2.895967 1.123479 0.000000 14 H 2.245272 1.127941 1.798609 0.000000 15 O 4.376435 3.348239 2.734492 4.376848 0.000000 16 C 3.993635 3.261083 3.424723 4.361186 2.351830 17 C 4.361068 2.924582 2.930913 3.993711 2.351828 18 H 4.397728 4.019836 4.375829 5.049347 3.367798 19 H 5.049362 3.462020 3.585361 4.397717 3.367788 20 C 4.576039 2.958462 2.395276 3.978319 1.410082 21 O 5.328752 3.473085 2.667174 4.292745 2.236815 22 C 3.978096 3.495896 3.311707 4.576409 1.410084 23 O 4.292560 4.338618 4.160294 5.329220 2.236816 16 17 18 19 20 16 C 0.000000 17 C 1.367320 0.000000 18 H 1.091108 2.222476 0.000000 19 H 2.222473 1.091109 2.741771 0.000000 20 C 2.310346 1.490757 3.370620 2.261441 0.000000 21 O 3.515468 2.507242 4.557892 2.932259 1.218723 22 C 1.490755 2.310343 2.261439 3.370607 2.278427 23 O 2.507239 3.515464 2.932252 4.557873 3.406428 21 22 23 21 O 0.000000 22 C 3.406428 0.000000 23 O 4.440988 1.218723 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040428 0.8661550 0.6685303 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 468.9686328012 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) = -0.613623097162E-01 A.U. after 13 cycles Convg = 0.3568D-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=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.45D-09 Max=4.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.81 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 -0.000548186 0.001488191 0.000480578 2 6 0.013597953 0.003969014 0.008549540 3 6 0.013590846 -0.003968821 0.008547567 4 6 -0.000546785 -0.001489692 0.000482822 5 1 -0.000604745 -0.000171692 -0.000514501 6 1 -0.000603924 0.000171338 -0.000513908 7 1 0.001204591 -0.000361619 0.000862559 8 1 0.001205459 0.000361715 0.000862725 9 6 0.001291447 -0.000070610 0.001197802 10 1 -0.000083638 0.000026173 -0.000665559 11 1 -0.000613290 0.000118585 0.000731009 12 6 0.001284492 0.000071295 0.001197844 13 1 -0.000085028 -0.000027023 -0.000666751 14 1 -0.000615263 -0.000117597 0.000732112 15 8 -0.000535526 -0.000000289 0.003367540 16 6 -0.011462104 0.001315577 -0.011682859 17 6 -0.011463547 -0.001314339 -0.011683201 18 1 0.000331444 -0.000105757 0.000507590 19 1 0.000331706 0.000105820 0.000507863 20 6 -0.003448876 -0.000248673 -0.001862812 21 8 0.000611022 0.000554077 0.000712155 22 6 -0.003447967 0.000248813 -0.001861922 23 8 0.000609916 -0.000554484 0.000711809 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597953 RMS 0.004086986 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.32627 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362054 0.717777 -0.647424 2 6 0 1.532777 1.382043 0.196724 3 6 0 1.532496 -1.382225 0.197011 4 6 0 2.361924 -0.718293 -0.647251 5 1 0 2.927158 1.239567 -1.433592 6 1 0 2.926971 -1.240369 -1.433271 7 1 0 1.334762 -2.460017 0.084332 8 1 0 1.335204 2.459840 0.083820 9 6 0 1.034522 -0.760965 1.450181 10 1 0 0.012035 -1.146587 1.711428 11 1 0 1.721308 -1.121433 2.269231 12 6 0 1.034864 0.761134 1.450091 13 1 0 0.012616 1.147239 1.711556 14 1 0 1.722052 1.121390 2.268899 15 8 0 -2.015780 0.000145 0.294856 16 6 0 -0.306590 -0.682035 -1.169880 17 6 0 -0.306478 0.681945 -1.169923 18 1 0 0.193852 -1.373837 -1.848801 19 1 0 0.194037 1.373618 -1.848923 20 6 0 -1.375471 1.139009 -0.235719 21 8 0 -1.818084 2.221100 0.107811 22 6 0 -1.375696 -1.138861 -0.235692 23 8 0 -1.818537 -2.220855 0.107848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357032 0.000000 3 C 2.410653 2.764269 0.000000 4 C 1.436070 2.410641 1.357032 0.000000 5 H 1.099849 2.150007 3.387882 2.184270 0.000000 6 H 2.184267 3.387876 2.150001 1.099849 2.479936 7 H 3.418943 3.848801 1.101558 2.150320 4.304270 8 H 2.150330 1.101557 3.848792 3.418939 2.515139 9 C 2.889458 2.532172 1.484714 2.482546 3.987524 10 H 3.816101 3.316768 2.158885 3.356900 4.907425 11 H 3.507154 3.255491 2.097083 3.013101 4.554042 12 C 2.482515 1.484713 2.532160 2.889400 3.482140 13 H 3.356946 2.158874 3.316937 3.816206 4.288944 14 H 3.012880 2.097063 3.255263 3.506822 3.895470 15 O 4.535230 3.809400 3.809302 4.535196 5.381109 16 C 3.058446 3.084039 2.396016 2.719452 3.770839 17 C 2.719439 2.395980 3.084013 3.058467 3.291940 18 H 3.243340 3.683988 2.444870 2.563980 3.804371 19 H 2.563986 2.444784 3.684019 3.243430 2.767746 20 C 3.783652 2.950250 3.873002 4.193691 4.467396 21 O 4.505986 3.455458 4.921209 5.165522 5.084944 22 C 4.193734 3.873132 2.950260 3.783657 5.060280 23 O 5.165592 4.921390 3.455528 4.506009 6.072247 6 7 8 9 10 6 H 0.000000 7 H 2.515112 0.000000 8 H 4.304280 4.919857 0.000000 9 C 3.482167 2.200561 3.511543 0.000000 10 H 4.288913 2.474298 4.172074 1.123581 0.000000 11 H 3.895676 2.591334 4.213148 1.128032 1.798163 12 C 3.987462 3.511560 2.200569 1.522099 2.180338 13 H 4.907553 4.172317 2.474205 2.180333 2.293826 14 H 4.553657 4.212933 2.591462 2.164776 2.894590 15 O 5.381085 4.162073 4.162179 3.349389 2.726482 16 C 3.291964 2.725491 3.760137 2.944406 2.935858 17 C 3.770920 3.760153 2.725418 3.277989 3.427413 18 H 2.767746 2.493685 4.442386 3.459136 3.572105 19 H 3.804553 4.442464 2.493519 4.018326 4.365851 20 C 5.060294 4.516723 3.032236 3.501460 3.307643 21 O 6.072252 5.643922 3.162404 4.339589 4.154785 22 C 4.467375 3.032235 4.516826 2.965488 2.391053 23 O 5.084904 3.162443 5.644074 3.474634 2.660172 11 12 13 14 15 11 H 0.000000 12 C 2.164776 0.000000 13 H 2.894392 1.123580 0.000000 14 H 2.242823 1.128033 1.798186 0.000000 15 O 4.372862 3.349642 2.727133 4.373263 0.000000 16 C 4.016581 3.278183 3.427945 4.380974 2.352052 17 C 4.380853 2.944476 2.936195 4.016658 2.352050 18 H 4.399434 4.018469 4.366328 5.051437 3.371286 19 H 5.051439 3.459136 3.572279 4.399422 3.371277 20 C 4.579783 2.965545 2.391387 3.983475 1.410148 21 O 5.326496 3.474555 2.660195 4.290948 2.237568 22 C 3.983262 3.501806 3.308389 4.580148 1.410150 23 O 4.290782 4.340020 4.155606 5.326961 2.237570 16 17 18 19 20 16 C 0.000000 17 C 1.363980 0.000000 18 H 1.090856 2.222037 0.000000 19 H 2.222035 1.090857 2.747455 0.000000 20 C 2.308975 1.491438 3.373308 2.262924 0.000000 21 O 3.513588 2.507300 4.560679 2.931836 1.218540 22 C 1.491437 2.308971 2.262922 3.373296 2.277870 23 O 2.507297 3.513584 2.931830 4.560663 3.406323 21 22 23 21 O 0.000000 22 C 3.406324 0.000000 23 O 4.441956 1.218540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000902 0.8623700 0.6667990 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 468.5329460629 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) = -0.639852149935E-01 A.U. after 13 cycles Convg = 0.2380D-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=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.78D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.55 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 -0.000359064 0.001048361 0.000264877 2 6 0.012481059 0.003385456 0.007953131 3 6 0.012475372 -0.003385600 0.007951637 4 6 -0.000358127 -0.001049855 0.000266142 5 1 -0.000504786 -0.000135467 -0.000425744 6 1 -0.000504170 0.000135187 -0.000425353 7 1 0.001332417 -0.000361901 0.000925948 8 1 0.001333183 0.000361952 0.000926043 9 6 0.001565630 -0.000071760 0.001479995 10 1 -0.000061789 0.000046758 -0.000665174 11 1 -0.000615915 0.000085724 0.000728050 12 6 0.001559254 0.000072540 0.001479877 13 1 -0.000063035 -0.000047517 -0.000666231 14 1 -0.000617673 -0.000084763 0.000728976 15 8 -0.000366488 -0.000000264 0.003342430 16 6 -0.010593980 0.000886065 -0.010706561 17 6 -0.010594666 -0.000884672 -0.010706568 18 1 0.000139905 -0.000076286 0.000304536 19 1 0.000140158 0.000076366 0.000304805 20 6 -0.003751434 -0.000238424 -0.002325170 21 8 0.000557895 0.000519399 0.000794451 22 6 -0.003750672 0.000238627 -0.002324336 23 8 0.000556926 -0.000519924 0.000794240 ------------------------------------------------------------------- Cartesian Forces: Max 0.012481059 RMS 0.003788234 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.59152 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361615 0.719044 -0.647128 2 6 0 1.548057 1.385948 0.206395 3 6 0 1.547770 -1.386130 0.206680 4 6 0 2.361486 -0.719561 -0.646953 5 1 0 2.920449 1.237943 -1.439738 6 1 0 2.920269 -1.238748 -1.439412 7 1 0 1.355424 -2.465356 0.098519 8 1 0 1.355876 2.465179 0.098008 9 6 0 1.036644 -0.761012 1.452175 10 1 0 0.010786 -1.145880 1.701684 11 1 0 1.712612 -1.120615 2.280575 12 6 0 1.036978 0.761183 1.452085 13 1 0 0.011348 1.146522 1.701797 14 1 0 1.713333 1.120586 2.280257 15 8 0 -2.016074 0.000145 0.297976 16 6 0 -0.319610 -0.680786 -1.182807 17 6 0 -0.319498 0.680698 -1.182849 18 1 0 0.195842 -1.376067 -1.846461 19 1 0 0.196031 1.375850 -1.846579 20 6 0 -1.380353 1.138728 -0.238882 21 8 0 -1.817606 2.221579 0.108593 22 6 0 -1.380577 -1.138580 -0.238854 23 8 0 -1.818059 -2.221335 0.108630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354673 0.000000 3 C 2.413108 2.772078 0.000000 4 C 1.438605 2.413097 1.354673 0.000000 5 H 1.099902 2.148283 3.388318 2.184667 0.000000 6 H 2.184664 3.388315 2.148277 1.099902 2.476691 7 H 3.421814 3.857627 1.101555 2.148415 4.304644 8 H 2.148424 1.101554 3.857618 3.421811 2.513694 9 C 2.890188 2.534354 1.484345 2.482592 3.988447 10 H 3.810676 3.318018 2.157562 3.350169 4.900743 11 H 3.518094 3.257631 2.097310 3.025277 4.567537 12 C 2.482566 1.484344 2.534343 2.890135 3.483878 13 H 3.350215 2.157552 3.318177 3.810780 4.282578 14 H 3.025076 2.097293 3.257416 3.517784 3.912706 15 O 4.535879 3.825163 3.825059 4.535846 5.377830 16 C 3.071716 3.112788 2.432137 2.734395 3.774323 17 C 2.734380 2.432106 3.112758 3.071740 3.297540 18 H 3.243217 3.697489 2.458291 2.561216 3.797625 19 H 2.561216 2.458206 3.697513 3.243307 2.758077 20 C 3.787495 2.972368 3.891958 4.197751 4.466407 21 O 4.504954 3.469226 4.934667 5.165845 5.080751 22 C 4.197791 3.892093 2.972372 3.787500 5.058538 23 O 5.165914 4.934855 3.469292 4.504978 6.067743 6 7 8 9 10 6 H 0.000000 7 H 2.513670 0.000000 8 H 4.304656 4.930535 0.000000 9 C 3.483899 2.199726 3.513402 0.000000 10 H 4.282545 2.473702 4.173822 1.123726 0.000000 11 H 3.912888 2.587911 4.212930 1.128049 1.797767 12 C 3.988391 3.513417 2.199733 1.522195 2.179967 13 H 4.900871 4.174051 2.473612 2.179961 2.292402 14 H 4.567175 4.212726 2.588034 2.164265 2.893144 15 O 5.377812 4.181563 4.181678 3.351212 2.718810 16 C 3.297572 2.762647 3.787458 2.964623 2.940367 17 C 3.774413 3.787469 2.762580 3.295604 3.430161 18 H 2.758088 2.512792 4.458902 3.459225 3.560416 19 H 3.797812 4.458974 2.512628 4.019277 4.357018 20 C 5.058559 4.537371 3.059398 3.508640 3.304617 21 O 6.067754 5.659998 3.182836 4.341406 4.149788 22 C 4.466391 3.059388 4.537481 2.974070 2.387809 23 O 5.080715 3.182867 5.660159 3.476634 2.653130 11 12 13 14 15 11 H 0.000000 12 C 2.164264 0.000000 13 H 2.892956 1.123726 0.000000 14 H 2.241201 1.128050 1.797788 0.000000 15 O 4.369199 3.351458 2.719436 4.369589 0.000000 16 C 4.039602 3.295794 3.430675 4.401205 2.352526 17 C 4.401081 2.964690 2.940686 4.039680 2.352524 18 H 4.404347 4.019421 4.357480 5.056269 3.374188 19 H 5.056259 3.459218 3.560572 4.404332 3.374180 20 C 4.584618 2.974121 2.388122 3.989647 1.410224 21 O 5.324491 3.476547 2.653134 4.289037 2.238309 22 C 3.989444 3.508980 3.305340 4.584979 1.410226 23 O 4.288889 4.341834 4.150587 5.324954 2.238310 16 17 18 19 20 16 C 0.000000 17 C 1.361485 0.000000 18 H 1.090661 2.221765 0.000000 19 H 2.221763 1.090662 2.751916 0.000000 20 C 2.307987 1.492072 3.375336 2.264046 0.000000 21 O 3.512183 2.507282 4.562813 2.931329 1.218398 22 C 1.492070 2.307984 2.264045 3.375327 2.277308 23 O 2.507279 3.512179 2.931324 4.562800 3.406226 21 22 23 21 O 0.000000 22 C 3.406227 0.000000 23 O 4.442914 1.218398 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960833 0.8583774 0.6650009 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 468.0750190576 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) = -0.664095757639E-01 A.U. after 13 cycles Convg = 0.2458D-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=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.27D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.95D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.24D-09 Max=3.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.51 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 -0.000231885 0.000729478 0.000109961 2 6 0.011284484 0.002768383 0.007249138 3 6 0.011280028 -0.002768787 0.007248009 4 6 -0.000231334 -0.000730926 0.000110486 5 1 -0.000405251 -0.000100728 -0.000338718 6 1 -0.000404827 0.000100515 -0.000338497 7 1 0.001381370 -0.000331464 0.000941798 8 1 0.001382046 0.000331476 0.000941848 9 6 0.001767200 -0.000063231 0.001667803 10 1 -0.000031526 0.000060411 -0.000633428 11 1 -0.000584406 0.000053939 0.000688627 12 6 0.001761363 0.000064056 0.001667520 13 1 -0.000032627 -0.000061088 -0.000634368 14 1 -0.000585976 -0.000053027 0.000689383 15 8 -0.000233859 -0.000000241 0.003117359 16 6 -0.009638687 0.000603790 -0.009603325 17 6 -0.009638880 -0.000602351 -0.009603088 18 1 -0.000008521 -0.000050530 0.000138831 19 1 -0.000008285 0.000050621 0.000139093 20 6 -0.003863181 -0.000205963 -0.002591163 21 8 0.000453063 0.000452364 0.000811645 22 6 -0.003862578 0.000206223 -0.002590482 23 8 0.000452271 -0.000452919 0.000811566 ------------------------------------------------------------------- Cartesian Forces: Max 0.011284484 RMS 0.003453875 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.85680 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361314 0.720011 -0.647010 2 6 0 1.563117 1.389397 0.216016 3 6 0 1.562824 -1.389580 0.216300 4 6 0 2.361186 -0.720530 -0.646835 5 1 0 2.914608 1.236651 -1.445034 6 1 0 2.914433 -1.237459 -1.444704 7 1 0 1.378298 -2.470762 0.114002 8 1 0 1.378762 2.470586 0.113491 9 6 0 1.039214 -0.761046 1.454559 10 1 0 0.009890 -1.144973 1.691715 11 1 0 1.703844 -1.120199 2.292218 12 6 0 1.039541 0.761217 1.454468 13 1 0 0.010432 1.145605 1.691814 14 1 0 1.704541 1.120186 2.291913 15 8 0 -2.016293 0.000144 0.301085 16 6 0 -0.332522 -0.679825 -1.195458 17 6 0 -0.332411 0.679739 -1.195500 18 1 0 0.195664 -1.377757 -1.845950 19 1 0 0.195857 1.377541 -1.846065 20 6 0 -1.385739 1.138464 -0.242592 21 8 0 -1.817216 2.222031 0.109439 22 6 0 -1.385963 -1.138316 -0.242563 23 8 0 -1.817670 -2.221788 0.109476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352779 0.000000 3 C 2.415215 2.778977 0.000000 4 C 1.440541 2.415205 1.352779 0.000000 5 H 1.099951 2.146845 3.388869 2.184938 0.000000 6 H 2.184936 3.388867 2.146840 1.099951 2.474109 7 H 3.424397 3.865927 1.101576 2.146684 4.305317 8 H 2.146692 1.101576 3.865919 3.424395 2.512055 9 C 2.891032 2.536310 1.484085 2.482963 3.989427 10 H 3.804865 3.318619 2.155989 3.343286 4.893742 11 H 3.529547 3.260137 2.098068 3.038070 4.581238 12 C 2.482940 1.484084 2.536299 2.890985 3.485545 13 H 3.343333 2.155979 3.318769 3.804968 4.275785 14 H 3.037888 2.098053 3.259936 3.529258 3.929707 15 O 4.536578 3.840499 3.840391 4.536545 5.375096 16 C 3.084979 3.141240 2.467620 2.749310 3.778759 17 C 2.749295 2.467593 3.141206 3.085005 3.303869 18 H 3.244708 3.711977 2.474296 2.561115 3.793220 19 H 2.561110 2.474210 3.711995 3.244796 2.751778 20 C 3.791974 2.994835 3.910960 4.202228 4.466373 21 O 4.504265 3.483000 4.947709 5.166204 5.077157 22 C 4.202266 3.911099 2.994834 3.791979 5.057797 23 O 5.166272 4.947901 3.483062 4.504289 6.063972 6 7 8 9 10 6 H 0.000000 7 H 2.512034 0.000000 8 H 4.305329 4.941349 0.000000 9 C 3.485562 2.198909 3.515281 0.000000 10 H 4.275752 2.473750 4.175747 1.123901 0.000000 11 H 3.929869 2.583530 4.212632 1.128006 1.797415 12 C 3.989377 3.515295 2.198916 1.522263 2.179456 13 H 4.893870 4.175963 2.473662 2.179450 2.290578 14 H 4.580899 4.212439 2.583648 2.163991 2.891890 15 O 5.375082 4.202812 4.202936 3.353511 2.711192 16 C 3.303907 2.801615 3.816665 2.985104 2.944380 17 C 3.778856 3.816672 2.801554 3.313613 3.432601 18 H 2.751797 2.536671 4.477597 3.461975 3.550179 19 H 3.793412 4.477664 2.536508 4.022303 4.348971 20 C 5.057822 4.559998 3.089305 3.516939 3.302030 21 O 6.063987 5.677468 3.205631 4.343650 4.144711 22 C 4.466361 3.089286 4.560115 2.983963 2.385346 23 O 5.077124 3.205655 5.677638 3.479196 2.646315 11 12 13 14 15 11 H 0.000000 12 C 2.163990 0.000000 13 H 2.891712 1.123901 0.000000 14 H 2.240386 1.128007 1.797435 0.000000 15 O 4.365684 3.353751 2.711793 4.366062 0.000000 16 C 4.062585 3.313800 3.433097 4.421700 2.353100 17 C 4.421571 2.985167 2.944682 4.062662 2.353098 18 H 4.411959 4.022449 4.349419 5.063432 3.376555 19 H 5.063410 3.461961 3.550319 4.411941 3.376549 20 C 4.590462 2.984009 2.385638 3.996734 1.410303 21 O 5.322865 3.479101 2.646300 4.287194 2.239005 22 C 3.996542 3.517273 3.302730 4.590818 1.410305 23 O 4.287064 4.344074 4.145490 5.323326 2.239006 16 17 18 19 20 16 C 0.000000 17 C 1.359565 0.000000 18 H 1.090518 2.221540 0.000000 19 H 2.221538 1.090519 2.755298 0.000000 20 C 2.307249 1.492636 3.376827 2.264891 0.000000 21 O 3.511103 2.507225 4.564396 2.930806 1.218284 22 C 1.492635 2.307246 2.264890 3.376820 2.276780 23 O 2.507223 3.511099 2.930801 4.564385 3.406143 21 22 23 21 O 0.000000 22 C 3.406144 0.000000 23 O 4.443819 1.218284 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1920846 0.8542034 0.6631449 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 467.6010006885 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) = -0.686237586856E-01 A.U. after 12 cycles Convg = 0.8922D-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=2.57D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.85D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.43D-03 Max=7.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.14D-03 Max=1.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.90D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.09D-06 Max=7.13D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.78D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.57D-08 Max=3.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.79D-09 Max=3.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.63 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 -0.000144326 0.000510686 0.000012684 2 6 0.010143300 0.002207858 0.006546885 3 6 0.010139853 -0.002208434 0.006546040 4 6 -0.000144104 -0.000512053 0.000012672 5 1 -0.000318557 -0.000071427 -0.000264038 6 1 -0.000318301 0.000071268 -0.000263949 7 1 0.001367012 -0.000283164 0.000920994 8 1 0.001367599 0.000283142 0.000921018 9 6 0.001909451 -0.000050699 0.001771890 10 1 0.000002436 0.000066534 -0.000581458 11 1 -0.000530042 0.000029313 0.000629839 12 6 0.001904129 0.000051512 0.001771452 13 1 0.000001476 -0.000067138 -0.000582294 14 1 -0.000531444 -0.000028470 0.000630442 15 8 -0.000164340 -0.000000215 0.002757105 16 6 -0.008719028 0.000422412 -0.008531522 17 6 -0.008718914 -0.000421000 -0.008531111 18 1 -0.000113352 -0.000030052 0.000015437 19 1 -0.000113134 0.000030146 0.000015690 20 6 -0.003817959 -0.000163663 -0.002673285 21 8 0.000308172 0.000371421 0.000774131 22 6 -0.003817505 0.000163962 -0.002672785 23 8 0.000307577 -0.000371941 0.000774162 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143300 RMS 0.003125535 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12210 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361126 0.720759 -0.647017 2 6 0 1.578004 1.392399 0.225585 3 6 0 1.577706 -1.392582 0.225868 4 6 0 2.360997 -0.721281 -0.646843 5 1 0 2.909556 1.235659 -1.449568 6 1 0 2.909385 -1.236470 -1.449238 7 1 0 1.402780 -2.476023 0.130429 8 1 0 1.403253 2.475847 0.129919 9 6 0 1.042239 -0.761061 1.457293 10 1 0 0.009481 -1.143942 1.681782 11 1 0 1.695311 -1.120113 2.303924 12 6 0 1.042558 0.761234 1.457201 13 1 0 0.010005 1.144564 1.681868 14 1 0 1.695986 1.120115 2.303630 15 8 0 -2.016497 0.000144 0.304048 16 6 0 -0.345371 -0.679062 -1.207837 17 6 0 -0.345260 0.678978 -1.207878 18 1 0 0.193652 -1.378987 -1.847033 19 1 0 0.193850 1.378774 -1.847143 20 6 0 -1.391507 1.138231 -0.246695 21 8 0 -1.816973 2.222441 0.110306 22 6 0 -1.391730 -1.138082 -0.246666 23 8 0 -1.817428 -2.222198 0.110343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351227 0.000000 3 C 2.417000 2.784981 0.000000 4 C 1.442040 2.416992 1.351227 0.000000 5 H 1.099994 2.145632 3.389478 2.185154 0.000000 6 H 2.185153 3.389477 2.145628 1.099994 2.472129 7 H 3.426699 3.873557 1.101613 2.145100 4.306199 8 H 2.145106 1.101613 3.873549 3.426698 2.510338 9 C 2.891950 2.538018 1.483897 2.483564 3.990440 10 H 3.798769 3.318704 2.154261 3.336280 4.886542 11 H 3.541211 3.262816 2.099139 3.051103 4.594862 12 C 2.483545 1.483897 2.538009 2.891908 3.487130 13 H 3.336328 2.154252 3.318846 3.798873 4.268675 14 H 3.050937 2.099126 3.262627 3.540942 3.946214 15 O 4.537333 3.855511 3.855398 4.537301 5.372864 16 C 3.098249 3.169388 2.502568 2.764223 3.784065 17 C 2.764206 2.502544 3.169352 3.098276 3.310912 18 H 3.247602 3.727298 2.492530 2.563283 3.790843 19 H 2.563274 2.492442 3.727312 3.247689 2.748383 20 C 3.796945 3.017556 3.929957 4.207041 4.467163 21 O 4.503898 3.496874 4.960403 5.166643 5.074153 22 C 4.207078 3.930098 3.017551 3.796950 5.057933 23 O 5.166711 4.960599 3.496933 4.503922 6.060897 6 7 8 9 10 6 H 0.000000 7 H 2.510319 0.000000 8 H 4.306212 4.951870 0.000000 9 C 3.487143 2.198102 3.517076 0.000000 10 H 4.268641 2.474352 4.177769 1.124092 0.000000 11 H 3.946358 2.578400 4.212188 1.127920 1.797122 12 C 3.990395 3.517089 2.198108 1.522295 2.178847 13 H 4.886671 4.177971 2.474267 2.178841 2.288506 14 H 4.594546 4.212005 2.578511 2.163908 2.890838 15 O 5.372852 4.225281 4.225413 3.356378 2.704010 16 C 3.310954 2.841841 3.847172 3.005845 2.948208 17 C 3.784166 3.847173 2.841784 3.331967 3.434970 18 H 2.748410 2.564339 4.497913 3.467059 3.541426 19 H 3.791037 4.497974 2.564176 4.027152 4.341820 20 C 5.057963 4.584005 3.121176 3.526189 3.300016 21 O 6.060916 5.695856 3.230241 4.346349 4.139807 22 C 4.467153 3.121149 4.584128 2.994967 2.383766 23 O 5.074122 3.230258 5.696033 3.482368 2.640010 11 12 13 14 15 11 H 0.000000 12 C 2.163906 0.000000 13 H 2.890670 1.124092 0.000000 14 H 2.240229 1.127921 1.797141 0.000000 15 O 4.362567 3.356610 2.704588 4.362934 0.000000 16 C 4.085507 3.332150 3.435448 4.442362 2.353674 17 C 4.442230 3.005903 2.948494 4.085582 2.353672 18 H 4.421813 4.027300 4.342255 5.072526 3.378448 19 H 5.072492 3.467038 3.541549 4.421791 3.378443 20 C 4.597197 2.995006 2.384037 4.004635 1.410381 21 O 5.321725 3.482265 2.639976 4.285635 2.239631 22 C 4.004454 3.526517 3.300694 4.597549 1.410382 23 O 4.285524 4.346769 4.140566 5.322183 2.239632 16 17 18 19 20 16 C 0.000000 17 C 1.358040 0.000000 18 H 1.090418 2.221298 0.000000 19 H 2.221297 1.090419 2.757762 0.000000 20 C 2.306675 1.493124 3.377899 2.265535 0.000000 21 O 3.510246 2.507155 4.565531 2.930322 1.218187 22 C 1.493123 2.306673 2.265534 3.377892 2.276314 23 O 2.507153 3.510243 2.930318 4.565521 3.406078 21 22 23 21 O 0.000000 22 C 3.406079 0.000000 23 O 4.444638 1.218187 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881333 0.8498639 0.6612320 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 467.1147313544 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) = -0.706340050960E-01 A.U. after 12 cycles Convg = 0.7383D-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=2.56D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.82D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.23D-03 Max=7.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.12D-03 Max=1.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.76D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=3.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.58D-06 Max=6.75D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.21D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.42D-08 Max=2.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.89 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 -0.000078265 0.000364044 -0.000034251 2 6 0.009110294 0.001739411 0.005893253 3 6 0.009107666 -0.001740090 0.005892647 4 6 -0.000078333 -0.000365296 -0.000034636 5 1 -0.000249524 -0.000049074 -0.000204856 6 1 -0.000249409 0.000048959 -0.000204865 7 1 0.001308960 -0.000228722 0.000875083 8 1 0.001309465 0.000228676 0.000875091 9 6 0.002010409 -0.000038849 0.001812550 10 1 0.000036252 0.000066574 -0.000519279 11 1 -0.000463573 0.000013172 0.000564641 12 6 0.002005585 0.000039597 0.001811978 13 1 0.000035423 -0.000067115 -0.000520021 14 1 -0.000464820 -0.000012407 0.000565109 15 8 -0.000162059 -0.000000184 0.002326486 16 6 -0.007883618 0.000303735 -0.007561049 17 6 -0.007883330 -0.000302394 -0.007560530 18 1 -0.000184170 -0.000014766 -0.000072469 19 1 -0.000183970 0.000014861 -0.000072226 20 6 -0.003660381 -0.000121013 -0.002614258 21 8 0.000138922 0.000289176 0.000697705 22 6 -0.003660046 0.000121330 -0.002613934 23 8 0.000138521 -0.000289624 0.000697831 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110294 RMS 0.002821425 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38742 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361041 0.721348 -0.647091 2 6 0 1.592766 1.394994 0.235108 3 6 0 1.592464 -1.395179 0.235390 4 6 0 2.360913 -0.721872 -0.646918 5 1 0 2.905163 1.234916 -1.453469 6 1 0 2.904993 -1.235728 -1.453139 7 1 0 1.428328 -2.480987 0.147473 8 1 0 1.428811 2.480811 0.146963 9 6 0 1.045733 -0.761060 1.460343 10 1 0 0.009672 -1.142856 1.672097 11 1 0 1.687267 -1.120261 2.315537 12 6 0 1.046044 0.761233 1.460250 13 1 0 0.010179 1.143470 1.672169 14 1 0 1.687920 1.120279 2.315254 15 8 0 -2.016759 0.000144 0.306757 16 6 0 -0.358201 -0.678439 -1.219974 17 6 0 -0.358089 0.678357 -1.220014 18 1 0 0.190063 -1.379836 -1.849513 19 1 0 0.190265 1.379625 -1.849619 20 6 0 -1.397541 1.138036 -0.251046 21 8 0 -1.816929 2.222795 0.111150 22 6 0 -1.397764 -1.137886 -0.251016 23 8 0 -1.817384 -2.222553 0.111188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349934 0.000000 3 C 2.418506 2.790172 0.000000 4 C 1.443220 2.418499 1.349934 0.000000 5 H 1.100030 2.144599 3.390106 2.185349 0.000000 6 H 2.185348 3.390106 2.144595 1.100030 2.470644 7 H 3.428738 3.880457 1.101658 2.143655 4.307202 8 H 2.143661 1.101657 3.880450 3.428736 2.508636 9 C 2.892896 2.539490 1.483756 2.484307 3.991453 10 H 3.792470 3.318404 2.152446 3.329172 4.879224 11 H 3.552839 3.265520 2.100376 3.064090 4.608203 12 C 2.484290 1.483756 2.539482 2.892859 3.488618 13 H 3.329220 2.152438 3.318538 3.792573 4.261327 14 H 3.063939 2.100364 3.265344 3.552590 3.962082 15 O 4.538182 3.870324 3.870208 4.538151 5.371068 16 C 3.111572 3.197289 2.537104 2.779183 3.790118 17 C 2.779165 2.537081 3.197251 3.111600 3.318595 18 H 3.251760 3.743381 2.512725 2.567439 3.790191 19 H 2.567425 2.512634 3.743389 3.251844 2.747462 20 C 3.802292 3.040445 3.948915 4.212119 4.468610 21 O 4.503855 3.510931 4.972840 5.167213 5.071695 22 C 4.212154 3.949058 3.040436 3.802296 5.058781 23 O 5.167280 4.973039 3.510989 4.503879 6.058440 6 7 8 9 10 6 H 0.000000 7 H 2.508620 0.000000 8 H 4.307215 4.961798 0.000000 9 C 3.488630 2.197307 3.518727 0.000000 10 H 4.261292 2.475410 4.179826 1.124291 0.000000 11 H 3.962210 2.572766 4.211559 1.127807 1.796900 12 C 3.991414 3.518738 2.197312 1.522293 2.178188 13 H 4.879353 4.180016 2.475328 2.178182 2.286326 14 H 4.607908 4.211387 2.572872 2.163957 2.889974 15 O 5.371058 4.248530 4.248669 3.359918 2.697596 16 C 3.318641 2.882842 3.878503 3.026872 2.952132 17 C 3.790221 3.878501 2.882789 3.350664 3.437495 18 H 2.747494 2.594955 4.519403 3.474220 3.534181 19 H 3.790385 4.519458 2.594792 4.033634 4.335667 20 C 5.058813 4.608870 3.154318 3.536241 3.298665 21 O 6.058460 5.714769 3.256176 4.349545 4.135292 22 C 4.468601 3.154284 4.608999 3.006896 2.383120 23 O 5.071666 3.256187 5.714953 3.486204 2.634448 11 12 13 14 15 11 H 0.000000 12 C 2.163956 0.000000 13 H 2.889814 1.124291 0.000000 14 H 2.240540 1.127808 1.796918 0.000000 15 O 4.360082 3.360144 2.698151 4.360437 0.000000 16 C 4.108404 3.350844 3.437956 4.463164 2.354187 17 C 4.463029 3.026925 2.952401 4.108475 2.354185 18 H 4.433581 4.033784 4.336090 5.083250 3.379927 19 H 5.083205 3.474191 3.534288 4.433553 3.379923 20 C 4.604703 3.006929 2.383371 4.013263 1.410451 21 O 5.321159 3.486093 2.634396 4.284575 2.240173 22 C 4.013093 3.536563 3.299322 4.605050 1.410453 23 O 4.284481 4.349961 4.136031 5.321615 2.240173 16 17 18 19 20 16 C 0.000000 17 C 1.356796 0.000000 18 H 1.090354 2.221013 0.000000 19 H 2.221012 1.090354 2.759461 0.000000 20 C 2.306215 1.493541 3.378648 2.266039 0.000000 21 O 3.509549 2.507090 4.566308 2.929912 1.218103 22 C 1.493540 2.306213 2.266038 3.378643 2.275921 23 O 2.507088 3.509547 2.929909 4.566301 3.406029 21 22 23 21 O 0.000000 22 C 3.406030 0.000000 23 O 4.445348 1.218103 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842508 0.8453665 0.6592578 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 466.6181563088 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) = -0.724547148868E-01 A.U. after 12 cycles Convg = 0.4978D-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=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.26 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 -0.000022471 0.000266232 -0.000040456 2 6 0.008196005 0.001365767 0.005302165 3 6 0.008194018 -0.001366493 0.005301749 4 6 -0.000022781 -0.000267351 -0.000041073 5 1 -0.000197700 -0.000033361 -0.000160005 6 1 -0.000197695 0.000033279 -0.000160083 7 1 0.001225202 -0.000176271 0.000814282 8 1 0.001225625 0.000176205 0.000814281 9 6 0.002085196 -0.000030032 0.001810513 10 1 0.000067364 0.000062822 -0.000454492 11 1 -0.000393373 0.000003926 0.000500965 12 6 0.002080865 0.000030678 0.001809834 13 1 0.000066654 -0.000063308 -0.000455150 14 1 -0.000394477 -0.000003243 0.000501321 15 8 -0.000215518 -0.000000163 0.001879719 16 6 -0.007143676 0.000223343 -0.006711095 17 6 -0.007143302 -0.000222090 -0.006710517 18 1 -0.000231680 -0.000004081 -0.000134725 19 1 -0.000231498 0.000004170 -0.000134492 20 6 -0.003435048 -0.000083771 -0.002465000 21 8 -0.000038335 0.000212884 0.000598436 22 6 -0.003434822 0.000084103 -0.002464809 23 8 -0.000038553 -0.000213246 0.000598634 ------------------------------------------------------------------- Cartesian Forces: Max 0.008196005 RMS 0.002547922 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.65274 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361066 0.721819 -0.647174 2 6 0 1.607437 1.397235 0.244587 3 6 0 1.607132 -1.397421 0.244868 4 6 0 2.360936 -0.722345 -0.647002 5 1 0 2.901283 1.234360 -1.456864 6 1 0 2.901112 -1.235174 -1.456536 7 1 0 1.454497 -2.485563 0.164851 8 1 0 1.454989 2.485386 0.164340 9 6 0 1.049720 -0.761045 1.463683 10 1 0 0.010544 -1.141766 1.662814 11 1 0 1.679908 -1.120560 2.326970 12 6 0 1.050023 0.761220 1.463589 13 1 0 0.011034 1.142370 1.662873 14 1 0 1.680540 1.120592 2.326695 15 8 0 -2.017154 0.000144 0.309131 16 6 0 -0.371050 -0.677920 -1.231901 17 6 0 -0.370938 0.677840 -1.231941 18 1 0 0.185063 -1.380371 -1.853262 19 1 0 0.185269 1.380163 -1.853364 20 6 0 -1.403745 1.137878 -0.255521 21 8 0 -1.817129 2.223088 0.111935 22 6 0 -1.403967 -1.137727 -0.255491 23 8 0 -1.817584 -2.222846 0.111973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348844 0.000000 3 C 2.419780 2.794656 0.000000 4 C 1.444164 2.419775 1.348844 0.000000 5 H 1.100059 2.143712 3.390721 2.185531 0.000000 6 H 2.185530 3.390721 2.143708 1.100059 2.469534 7 H 3.430533 3.886627 1.101705 2.142353 4.308245 8 H 2.142358 1.101704 3.886621 3.430532 2.507017 9 C 2.893827 2.540751 1.483641 2.485111 3.992433 10 H 3.786020 3.317824 2.150586 3.321973 4.871831 11 H 3.564249 3.268159 2.101689 3.076830 4.621126 12 C 2.485097 1.483641 2.540744 2.893795 3.489995 13 H 3.322022 2.150580 3.317952 3.786122 4.253793 14 H 3.076692 2.101678 3.267994 3.564019 3.977245 15 O 4.539178 3.885059 3.884941 4.539146 5.369641 16 C 3.125001 3.225011 2.571330 2.794249 3.796786 17 C 2.794231 2.571308 3.224971 3.125029 3.326820 18 H 3.257122 3.760215 2.534704 2.573419 3.791016 19 H 2.573402 2.534610 3.760219 3.257203 2.748672 20 C 3.807925 3.063427 3.967809 4.217405 4.470547 21 O 4.504149 3.525234 4.985110 5.167958 5.069726 22 C 4.217440 3.967955 3.063416 3.807928 5.060165 23 O 5.168024 4.985312 3.525290 4.504173 6.056503 6 7 8 9 10 6 H 0.000000 7 H 2.507003 0.000000 8 H 4.308257 4.970949 0.000000 9 C 3.490004 2.196536 3.520206 0.000000 10 H 4.253757 2.476829 4.181874 1.124494 0.000000 11 H 3.977360 2.566866 4.210748 1.127676 1.796755 12 C 3.992399 3.520216 2.196541 1.522265 2.177513 13 H 4.871959 4.182052 2.476751 2.177507 2.284136 14 H 4.620852 4.210585 2.566966 2.164090 2.889271 15 O 5.369630 4.272226 4.272372 3.364240 2.692206 16 C 3.326866 2.924229 3.910296 3.048224 2.956374 17 C 3.796890 3.910290 2.924180 3.369725 3.440363 18 H 2.748708 2.627869 4.541752 3.483292 3.528482 19 H 3.791208 4.541803 2.627705 4.041639 4.330607 20 C 5.060198 4.634176 3.188169 3.546979 3.298030 21 O 6.056523 5.733911 3.283032 4.353285 4.131326 22 C 4.470538 3.188129 4.634311 3.019607 2.383433 23 O 5.069695 3.283037 5.734102 3.490761 2.629809 11 12 13 14 15 11 H 0.000000 12 C 2.164088 0.000000 13 H 2.889121 1.124495 0.000000 14 H 2.241153 1.127676 1.796771 0.000000 15 O 4.358430 3.364459 2.692739 4.358774 0.000000 16 C 4.131335 3.369902 3.440808 4.484114 2.354614 17 C 4.483978 3.048271 2.956625 4.131402 2.354613 18 H 4.447067 4.041790 4.331018 5.095421 3.381054 19 H 5.095365 3.483255 3.528572 4.447033 3.381051 20 C 4.612886 3.019633 2.383664 4.022555 1.410511 21 O 5.321243 3.490642 2.629740 4.284197 2.240620 22 C 4.022398 3.547295 3.298665 4.613228 1.410513 23 O 4.284121 4.353697 4.132047 5.321696 2.240621 16 17 18 19 20 16 C 0.000000 17 C 1.355760 0.000000 18 H 1.090316 2.220678 0.000000 19 H 2.220678 1.090316 2.760534 0.000000 20 C 2.305840 1.493894 3.379151 2.266444 0.000000 21 O 3.508973 2.507043 4.566804 2.929594 1.218028 22 C 1.493893 2.305838 2.266443 3.379148 2.275605 23 O 2.507041 3.508970 2.929592 4.566798 3.405992 21 22 23 21 O 0.000000 22 C 3.405993 0.000000 23 O 4.445935 1.218028 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804475 0.8407146 0.6572153 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 466.1120309977 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) = -0.741036516712E-01 A.U. after 12 cycles Convg = 0.5309D-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=2.55D-01 Max=3.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=3.75D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.88D-03 Max=6.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=3.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.76D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.11D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.59D-07 Max=2.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.08D-08 Max=1.76D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.73 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 0.000029165 0.000200518 -0.000016839 2 6 0.007392486 0.001074380 0.004773231 3 6 0.007391005 -0.001075116 0.004772972 4 6 0.000028672 -0.000201494 -0.000017576 5 1 -0.000159909 -0.000022999 -0.000126518 6 1 -0.000159983 0.000022940 -0.000126638 7 1 0.001129493 -0.000130140 0.000746571 8 1 0.001129844 0.000130062 0.000746566 9 6 0.002142998 -0.000024530 0.001782526 10 1 0.000094396 0.000057382 -0.000391947 11 1 -0.000324989 -0.000000854 0.000442745 12 6 0.002139147 0.000025054 0.001781775 13 1 0.000093793 -0.000057820 -0.000392529 14 1 -0.000325961 0.000001453 0.000443009 15 8 -0.000305670 -0.000000137 0.001455962 16 6 -0.006494545 0.000166925 -0.005977031 17 6 -0.006494122 -0.000165766 -0.005976420 18 1 -0.000264067 0.000002762 -0.000179559 19 1 -0.000263898 -0.000002678 -0.000179339 20 6 -0.003179512 -0.000054413 -0.002270395 21 8 -0.000209464 0.000146199 0.000489744 22 6 -0.003179364 0.000054747 -0.002270311 23 8 -0.000209515 -0.000146475 0.000490001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392486 RMS 0.002305909 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91807 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361211 0.722201 -0.647212 2 6 0 1.622032 1.399173 0.254015 3 6 0 1.621725 -1.399361 0.254296 4 6 0 2.361081 -0.722729 -0.647041 5 1 0 2.897789 1.233937 -1.459858 6 1 0 2.897615 -1.234753 -1.459534 7 1 0 1.480936 -2.489706 0.182328 8 1 0 1.481435 2.489527 0.181816 9 6 0 1.054224 -0.761024 1.467294 10 1 0 0.012150 -1.140697 1.654045 11 1 0 1.673374 -1.120950 2.338176 12 6 0 1.054519 0.761199 1.467198 13 1 0 0.012623 1.141293 1.654091 14 1 0 1.673985 1.120997 2.337909 15 8 0 -2.017745 0.000143 0.311123 16 6 0 -0.383944 -0.677481 -1.243650 17 6 0 -0.383831 0.677404 -1.243688 18 1 0 0.178749 -1.380655 -1.858203 19 1 0 0.178960 1.380449 -1.858300 20 6 0 -1.410047 1.137754 -0.260034 21 8 0 -1.817603 2.223317 0.112631 22 6 0 -1.410269 -1.137603 -0.260004 23 8 0 -1.818058 -2.223075 0.112670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347919 0.000000 3 C 2.420864 2.798534 0.000000 4 C 1.444930 2.420860 1.347919 0.000000 5 H 1.100083 2.142945 3.391301 2.185696 0.000000 6 H 2.185695 3.391301 2.142943 1.100083 2.468690 7 H 3.432109 3.892098 1.101750 2.141195 4.309265 8 H 2.141199 1.101749 3.892093 3.432108 2.505525 9 C 2.894704 2.541831 1.483542 2.485911 3.993347 10 H 3.779453 3.317039 2.148706 3.314690 4.864380 11 H 3.575314 3.270686 2.103030 3.089181 4.633546 12 C 2.485899 1.483542 2.541825 2.894676 3.491243 13 H 3.314739 2.148700 3.317161 3.779555 4.246108 14 H 3.089055 2.103021 3.270532 3.575101 3.991676 15 O 4.540378 3.899811 3.899690 4.540345 5.368527 16 C 3.138587 3.252604 2.605314 2.809475 3.803950 17 C 2.809457 2.605293 3.252562 3.138614 3.335489 18 H 3.263686 3.777827 2.558355 2.581154 3.793145 19 H 2.581133 2.558257 3.777827 3.263764 2.751773 20 C 3.813788 3.086436 3.986619 4.222863 4.472837 21 O 4.504797 3.539815 4.997284 5.168915 5.068186 22 C 4.222898 3.986766 3.086423 3.813790 5.061937 23 O 5.168981 4.997488 3.539869 4.504820 6.054997 6 7 8 9 10 6 H 0.000000 7 H 2.505514 0.000000 8 H 4.309275 4.979233 0.000000 9 C 3.491251 2.195806 3.521511 0.000000 10 H 4.246072 2.478529 4.183872 1.124699 0.000000 11 H 3.991781 2.560899 4.209783 1.127532 1.796689 12 C 3.993317 3.521520 2.195810 1.522222 2.176845 13 H 4.864507 4.184038 2.478454 2.176840 2.281990 14 H 4.633292 4.209629 2.560993 2.164273 2.888707 15 O 5.368515 4.296127 4.296279 3.369436 2.688016 16 C 3.335535 2.965696 3.942275 3.069939 2.961097 17 C 3.804053 3.942266 2.965649 3.389174 3.443711 18 H 2.751811 2.662602 4.564754 3.494186 3.524375 19 H 3.793334 4.564800 2.662437 4.051119 4.326727 20 C 5.061970 4.659606 3.222296 3.558321 3.298133 21 O 6.055017 5.753069 3.310484 4.357613 4.128019 22 C 4.472826 3.222251 4.659746 3.033001 2.384715 23 O 5.068154 3.310484 5.753265 3.496085 2.626222 11 12 13 14 15 11 H 0.000000 12 C 2.164271 0.000000 13 H 2.888565 1.124699 0.000000 14 H 2.241947 1.127533 1.796703 0.000000 15 O 4.357769 3.369647 2.688527 4.358101 0.000000 16 C 4.154359 3.389347 3.444141 4.505237 2.354952 17 C 4.505099 3.069980 2.961332 4.154422 2.354951 18 H 4.462169 4.051272 4.327127 5.108948 3.381888 19 H 5.108882 3.494140 3.524450 4.462128 3.381885 20 C 4.621680 3.033020 2.384927 4.032474 1.410559 21 O 5.322038 3.495959 2.626138 4.284642 2.240972 22 C 4.032328 3.558631 3.298749 4.622018 1.410560 23 O 4.284584 4.358020 4.128722 5.322488 2.240973 16 17 18 19 20 16 C 0.000000 17 C 1.354885 0.000000 18 H 1.090299 2.220300 0.000000 19 H 2.220299 1.090300 2.761104 0.000000 20 C 2.305529 1.494194 3.379468 2.266781 0.000000 21 O 3.508490 2.507021 4.567080 2.929378 1.217961 22 C 1.494193 2.305528 2.266780 3.379465 2.275358 23 O 2.507020 3.508489 2.929377 4.567076 3.405959 21 22 23 21 O 0.000000 22 C 3.405960 0.000000 23 O 4.446392 1.217960 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767281 0.8359112 0.6550982 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 465.5965655949 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) = -0.755994247250E-01 A.U. after 12 cycles Convg = 0.4457D-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=2.55D-01 Max=3.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.73D-03 Max=6.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.69D-04 Max=2.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.55D-06 Max=5.28D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.33D-07 Max=1.21D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.57D-07 Max=1.97D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.92D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.27 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 0.000079814 0.000155688 0.000025997 2 6 0.006685861 0.000848277 0.004301164 3 6 0.006684768 -0.000848999 0.004301026 4 6 0.000079199 -0.000156526 0.000025223 5 1 -0.000132275 -0.000016458 -0.000101235 6 1 -0.000132403 0.000016417 -0.000101379 7 1 0.001031054 -0.000091838 0.000677530 8 1 0.001031340 0.000091753 0.000677523 9 6 0.002187401 -0.000021504 0.001740192 10 1 0.000116818 0.000051661 -0.000334185 11 1 -0.000261550 -0.000003201 0.000391366 12 6 0.002184009 0.000021897 0.001739403 13 1 0.000116309 -0.000052054 -0.000334697 14 1 -0.000262398 0.000003721 0.000391556 15 8 -0.000412546 -0.000000110 0.001079248 16 6 -0.005926478 0.000126186 -0.005345795 17 6 -0.005926032 -0.000125117 -0.005345179 18 1 -0.000286553 0.000006580 -0.000212380 19 1 -0.000286398 -0.000006502 -0.000212173 20 6 -0.002920947 -0.000033059 -0.002063136 21 8 -0.000364116 0.000090601 0.000381377 22 6 -0.002920851 0.000033384 -0.002063123 23 8 -0.000364024 -0.000090796 0.000381677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685861 RMS 0.002093736 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18339 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361498 0.722515 -0.647156 2 6 0 1.636551 1.400852 0.263376 3 6 0 1.636241 -1.401042 0.263657 4 6 0 2.361366 -0.723044 -0.646987 5 1 0 2.894592 1.233603 -1.462524 6 1 0 2.894415 -1.234420 -1.462204 7 1 0 1.507368 -2.493399 0.199712 8 1 0 1.507875 2.493219 0.199200 9 6 0 1.059264 -0.760999 1.471163 10 1 0 0.014514 -1.139660 1.645869 11 1 0 1.667764 -1.121396 2.349131 12 6 0 1.059552 0.761174 1.471065 13 1 0 0.014973 1.140246 1.645902 14 1 0 1.668356 1.121457 2.348870 15 8 0 -2.018578 0.000143 0.312717 16 6 0 -0.396898 -0.677106 -1.255241 17 6 0 -0.396783 0.677031 -1.255277 18 1 0 0.171180 -1.380742 -1.864284 19 1 0 0.171395 1.380539 -1.864375 20 6 0 -1.416400 1.137660 -0.264527 21 8 0 -1.818369 2.223482 0.113215 22 6 0 -1.416622 -1.137508 -0.264496 23 8 0 -1.818824 -2.223240 0.113254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347130 0.000000 3 C 2.421791 2.801894 0.000000 4 C 1.445559 2.421787 1.347130 0.000000 5 H 1.100102 2.142281 3.391829 2.185840 0.000000 6 H 2.185840 3.391829 2.142279 1.100102 2.468023 7 H 3.433486 3.896914 1.101790 2.140180 4.310216 8 H 2.140183 1.101790 3.896909 3.433486 2.504185 9 C 2.895497 2.542756 1.483452 2.486659 3.994169 10 H 3.772797 3.316096 2.146819 3.307336 4.856885 11 H 3.585947 3.273085 2.104376 3.101047 4.645411 12 C 2.486648 1.483452 2.542751 2.895474 3.492349 13 H 3.307385 2.146814 3.316211 3.772897 4.238305 14 H 3.100932 2.104367 3.272942 3.585751 4.005366 15 O 4.541833 3.914638 3.914516 4.541800 5.367694 16 C 3.152373 3.280095 2.639088 2.824907 3.811519 17 C 2.824889 2.639066 3.280051 3.152398 3.344528 18 H 3.271481 3.796250 2.583592 2.590616 3.796470 19 H 2.590592 2.583489 3.796246 3.271554 2.756605 20 C 3.819852 3.109415 4.005322 4.228476 4.475383 21 O 4.505814 3.554678 5.009405 5.170117 5.067032 22 C 4.228511 4.005469 3.109400 3.819852 5.063990 23 O 5.170183 5.009611 3.554730 4.505834 6.053853 6 7 8 9 10 6 H 0.000000 7 H 2.504175 0.000000 8 H 4.310226 4.986618 0.000000 9 C 3.492356 2.195130 3.522652 0.000000 10 H 4.238269 2.480442 4.185784 1.124904 0.000000 11 H 4.005461 2.555019 4.208707 1.127380 1.796704 12 C 3.994144 3.522659 2.195134 1.522173 2.176196 13 H 4.857010 4.185939 2.480371 2.176191 2.279905 14 H 4.645177 4.208561 2.555106 2.164487 2.888261 15 O 5.367680 4.320049 4.320206 3.375566 2.685128 16 C 3.344573 3.006998 3.974232 3.092042 2.966421 17 C 3.811620 3.974219 3.006952 3.409029 3.447634 18 H 2.756644 2.698793 4.588278 3.506848 3.521908 19 H 3.796654 4.588319 2.698625 4.062057 4.324098 20 C 5.064022 4.684926 3.256373 3.570215 3.298986 21 O 6.053871 5.772086 3.338270 4.362558 4.125434 22 C 4.475369 3.256324 4.685069 3.047012 2.386975 23 O 5.066996 3.338265 5.772287 3.502208 2.623773 11 12 13 14 15 11 H 0.000000 12 C 2.164485 0.000000 13 H 2.888127 1.124904 0.000000 14 H 2.242854 1.127381 1.796717 0.000000 15 O 4.358205 3.375771 2.685619 4.358526 0.000000 16 C 4.177525 3.409199 3.448048 4.526557 2.355208 17 C 4.526417 3.092076 2.966640 4.177582 2.355207 18 H 4.478826 4.062212 4.324487 5.123788 3.382487 19 H 5.123713 3.506793 3.521967 4.478778 3.382485 20 C 4.631048 3.047025 2.387168 4.042997 1.410593 21 O 5.323594 3.502075 2.623675 4.286008 2.241232 22 C 4.042863 3.570519 3.299583 4.631382 1.410595 23 O 4.285966 4.362961 4.126119 5.324040 2.241232 16 17 18 19 20 16 C 0.000000 17 C 1.354138 0.000000 18 H 1.090298 2.219888 0.000000 19 H 2.219888 1.090298 2.761281 0.000000 20 C 2.305271 1.494451 3.379642 2.267068 0.000000 21 O 3.508085 2.507027 4.567192 2.929262 1.217899 22 C 1.494450 2.305270 2.267068 3.379640 2.275168 23 O 2.507027 3.508084 2.929262 4.567189 3.405923 21 22 23 21 O 0.000000 22 C 3.405924 0.000000 23 O 4.446722 1.217898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1730949 0.8309611 0.6529012 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 465.0718647725 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) = -0.769600169200E-01 A.U. after 12 cycles Convg = 0.4023D-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=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.76D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.58D-03 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.67D-04 Max=2.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.44D-06 Max=4.13D-05 LinEq1: Iter= 7 NonCon= 58 RMS=9.29D-07 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.53D-07 Max=1.79D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.80D-08 Max=1.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.88 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 0.000131191 0.000124416 0.000079183 2 6 0.006061838 0.000671577 0.003879624 3 6 0.006061047 -0.000672272 0.003879577 4 6 0.000130512 -0.000125127 0.000078433 5 1 -0.000111389 -0.000012406 -0.000081560 6 1 -0.000111550 0.000012376 -0.000081711 7 1 0.000935347 -0.000061225 0.000610622 8 1 0.000935578 0.000061137 0.000610616 9 6 0.002218348 -0.000019871 0.001690465 10 1 0.000134605 0.000046338 -0.000282163 11 1 -0.000204511 -0.000004396 0.000346817 12 6 0.002215391 0.000020139 0.001689670 13 1 0.000134177 -0.000046691 -0.000282609 14 1 -0.000205244 0.000004843 0.000346949 15 8 -0.000519294 -0.000000083 0.000760995 16 6 -0.005429175 0.000096137 -0.004803016 17 6 -0.005428722 -0.000095153 -0.004802409 18 1 -0.000302202 0.000008188 -0.000236299 19 1 -0.000302056 -0.000008114 -0.000236107 20 6 -0.002676034 -0.000018549 -0.001863223 21 8 -0.000496047 0.000046253 0.000279535 22 6 -0.002675981 0.000018865 -0.001863256 23 8 -0.000495831 -0.000046382 0.000279865 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061838 RMS 0.001908538 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44872 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361950 0.722775 -0.646969 2 6 0 1.650976 1.402306 0.272648 3 6 0 1.650665 -1.402497 0.272929 4 6 0 2.361816 -0.723305 -0.646802 5 1 0 2.891640 1.233327 -1.464907 6 1 0 2.891459 -1.234144 -1.464592 7 1 0 1.533578 -2.496647 0.216850 8 1 0 1.534091 2.496465 0.216337 9 6 0 1.064846 -0.760974 1.475277 10 1 0 0.017640 -1.138653 1.638342 11 1 0 1.663140 -1.121880 2.359822 12 6 0 1.065127 0.761150 1.475177 13 1 0 0.018084 1.139230 1.638363 14 1 0 1.663714 1.121954 2.359567 15 8 0 -2.019680 0.000143 0.313922 16 6 0 -0.409917 -0.676785 -1.266689 17 6 0 -0.409802 0.676712 -1.266724 18 1 0 0.162403 -1.380683 -1.871457 19 1 0 0.162623 1.380482 -1.871544 20 6 0 -1.422777 1.137588 -0.268966 21 8 0 -1.819430 2.223587 0.113672 22 6 0 -1.422999 -1.137436 -0.268936 23 8 0 -1.819885 -2.223345 0.113711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346455 0.000000 3 C 2.422585 2.804803 0.000000 4 C 1.446080 2.422582 1.346455 0.000000 5 H 1.100117 2.141704 3.392295 2.185960 0.000000 6 H 2.185960 3.392295 2.141702 1.100117 2.467472 7 H 3.434685 3.901119 1.101825 2.139302 4.311073 8 H 2.139305 1.101824 3.901115 3.434685 2.503006 9 C 2.896190 2.543549 1.483367 2.487321 3.994883 10 H 3.766079 3.315023 2.144933 3.299933 4.849363 11 H 3.596092 3.275356 2.105712 3.112362 4.656690 12 C 2.487313 1.483367 2.543545 2.896170 3.493307 13 H 3.299983 2.144930 3.315133 3.766178 4.230421 14 H 3.112255 2.105704 3.275222 3.595911 4.018309 15 O 4.543588 3.929565 3.929442 4.543553 5.367126 16 C 3.166397 3.307485 2.672654 2.840586 3.819437 17 C 2.840568 2.672631 3.307441 3.166421 3.353896 18 H 3.280536 3.815503 2.610324 2.601796 3.800930 19 H 2.601769 2.610216 3.815495 3.280604 2.763068 20 C 3.826110 3.132313 4.023895 4.234245 4.478129 21 O 4.507211 3.569803 5.021495 5.171587 5.066232 22 C 4.234281 4.024043 3.132297 3.826109 5.066258 23 O 5.171654 5.021701 3.569854 4.507230 6.053023 6 7 8 9 10 6 H 0.000000 7 H 2.502998 0.000000 8 H 4.311081 4.993112 0.000000 9 C 3.493312 2.194518 3.523638 0.000000 10 H 4.230384 2.482510 4.187577 1.125110 0.000000 11 H 4.018396 2.549333 4.207565 1.127222 1.796799 12 C 3.994862 3.523645 2.194521 1.522123 2.175569 13 H 4.849486 4.187723 2.482443 2.175565 2.277883 14 H 4.656473 4.207427 2.549415 2.164723 2.887918 15 O 5.367109 4.343850 4.344011 3.382653 2.683582 16 C 3.353938 3.047944 4.006002 3.114545 2.972428 17 C 3.819535 4.005986 3.047899 3.429299 3.452196 18 H 2.763106 2.736151 4.612233 3.521231 3.521111 19 H 3.801108 4.612270 2.735981 4.074438 4.322771 20 C 5.066287 4.709960 3.290158 3.582623 3.300590 21 O 6.053040 5.790848 3.366171 4.368136 4.123602 22 C 4.478112 3.290105 4.710107 3.061597 2.390219 23 O 5.066193 3.366162 5.791053 3.509140 2.622509 11 12 13 14 15 11 H 0.000000 12 C 2.164721 0.000000 13 H 2.887790 1.125111 0.000000 14 H 2.243834 1.127223 1.796811 0.000000 15 O 4.359794 3.382851 2.684054 4.360104 0.000000 16 C 4.200864 3.429466 3.452596 4.548091 2.355398 17 C 4.547951 3.114573 2.972632 4.200915 2.355397 18 H 4.496990 4.074594 4.323150 5.139911 3.382906 19 H 5.139827 3.521168 3.521156 4.496933 3.382904 20 C 4.640971 3.061602 2.390395 4.054116 1.410614 21 O 5.325940 3.509001 2.622398 4.288348 2.241406 22 C 4.053994 3.582921 3.301169 4.641300 1.410616 23 O 4.288322 4.368534 4.124270 5.326383 2.241407 16 17 18 19 20 16 C 0.000000 17 C 1.353497 0.000000 18 H 1.090307 2.219458 0.000000 19 H 2.219459 1.090307 2.761164 0.000000 20 C 2.305056 1.494673 3.379714 2.267321 0.000000 21 O 3.507745 2.507063 4.567183 2.929239 1.217842 22 C 1.494672 2.305055 2.267321 3.379712 2.275024 23 O 2.507062 3.507744 2.929239 4.567181 3.405879 21 22 23 21 O 0.000000 22 C 3.405880 0.000000 23 O 4.446932 1.217841 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695492 0.8258718 0.6506217 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 464.5381597370 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) = -0.782018972033E-01 A.U. after 12 cycles Convg = 0.3823D-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=2.54D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.45D-03 Max=5.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.02D-03 Max=9.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=3.86D-05 LinEq1: Iter= 7 NonCon= 56 RMS=8.46D-07 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.44D-07 Max=1.55D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.71D-08 Max=1.34D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.88D-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 0.000184294 0.000101913 0.000136229 2 6 0.005507571 0.000531623 0.003502537 3 6 0.005507011 -0.000532283 0.003502553 4 6 0.000183600 -0.000102516 0.000135538 5 1 -0.000094693 -0.000009864 -0.000065627 6 1 -0.000094866 0.000009842 -0.000065773 7 1 0.000845173 -0.000037426 0.000547691 8 1 0.000845355 0.000037339 0.000547686 9 6 0.002234203 -0.000018795 0.001636777 10 1 0.000148017 0.000041616 -0.000235956 11 1 -0.000154282 -0.000005116 0.000308463 12 6 0.002231649 0.000018952 0.001636005 13 1 0.000147658 -0.000041931 -0.000236343 14 1 -0.000154910 0.000005497 0.000308552 15 8 -0.000613868 -0.000000060 0.000503544 16 6 -0.004993220 0.000073579 -0.004335477 17 6 -0.004992774 -0.000072669 -0.004334897 18 1 -0.000312814 0.000008333 -0.000253078 19 1 -0.000312677 -0.000008263 -0.000252901 20 6 -0.002452776 -0.000009294 -0.001680540 21 8 -0.000602606 0.000012459 0.000187634 22 6 -0.002452751 0.000009599 -0.001680600 23 8 -0.000602292 -0.000012533 0.000187984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507571 RMS 0.001746887 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.71404 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362596 0.722991 -0.646617 2 6 0 1.665285 1.403560 0.281806 3 6 0 1.664972 -1.403753 0.282088 4 6 0 2.362461 -0.723524 -0.646452 5 1 0 2.888919 1.233089 -1.467025 6 1 0 2.888732 -1.233907 -1.466715 7 1 0 1.559395 -2.499464 0.233620 8 1 0 1.559913 2.499280 0.233107 9 6 0 1.070961 -0.760950 1.479622 10 1 0 0.021508 -1.137673 1.631503 11 1 0 1.659536 -1.122391 2.370242 12 6 0 1.071236 0.761127 1.479520 13 1 0 0.021940 1.138242 1.631514 14 1 0 1.660092 1.122477 2.369991 15 8 0 -2.021054 0.000143 0.314770 16 6 0 -0.423008 -0.676508 -1.278007 17 6 0 -0.422892 0.676437 -1.278040 18 1 0 0.152465 -1.380521 -1.879670 19 1 0 0.152689 1.380322 -1.879751 20 6 0 -1.429165 1.137533 -0.273337 21 8 0 -1.820778 2.223638 0.113992 22 6 0 -1.429387 -1.137380 -0.273307 23 8 0 -1.821232 -2.223397 0.114033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345878 0.000000 3 C 2.423265 2.807312 0.000000 4 C 1.446515 2.423262 1.345878 0.000000 5 H 1.100129 2.141204 3.392694 2.186054 0.000000 6 H 2.186053 3.392695 2.141202 1.100129 2.466996 7 H 3.435720 3.904757 1.101853 2.138553 4.311819 8 H 2.138555 1.101853 3.904754 3.435720 2.501988 9 C 2.896774 2.544226 1.483284 2.487883 3.995484 10 H 3.759335 3.313842 2.143057 3.292516 4.841842 11 H 3.605713 3.277502 2.107031 3.123082 4.667364 12 C 2.487876 1.483284 2.544223 2.896757 3.494116 13 H 3.292565 2.143055 3.313947 3.759433 4.222500 14 H 3.122983 2.107024 3.277377 3.605546 4.030502 15 O 4.545676 3.944586 3.944462 4.545640 5.366823 16 C 3.180699 3.334766 2.706001 2.856555 3.827682 17 C 2.856537 2.705976 3.334721 3.180720 3.363579 18 H 3.290876 3.835584 2.638449 2.614681 3.806496 19 H 2.614650 2.638335 3.835573 3.290940 2.771096 20 C 3.832576 3.155087 4.042316 4.240186 4.481057 21 O 4.509001 3.585153 5.033555 5.173347 5.065772 22 C 4.240221 4.042464 3.155071 3.832574 5.068713 23 O 5.173414 5.033762 3.585202 4.509017 6.052483 6 7 8 9 10 6 H 0.000000 7 H 2.501982 0.000000 8 H 4.311826 4.998745 0.000000 9 C 3.494121 2.193973 3.524483 0.000000 10 H 4.222463 2.484683 4.189229 1.125318 0.000000 11 H 4.030583 2.543917 4.206397 1.127059 1.796971 12 C 3.995466 3.524488 2.193976 1.522077 2.174964 13 H 4.841963 4.189366 2.484618 2.174960 2.275916 14 H 4.667163 4.206266 2.543992 2.164978 2.887664 15 O 5.366802 4.367406 4.367572 3.390679 2.683369 16 C 3.363618 3.088383 4.037459 3.137450 2.979181 17 C 3.827775 4.037441 3.088339 3.449983 3.457446 18 H 2.771134 2.774434 4.636550 3.537279 3.521997 19 H 3.806668 4.636583 2.774259 4.088234 4.322779 20 C 5.068739 4.734580 3.323467 3.595516 3.302943 21 O 6.052498 5.809266 3.394000 4.374342 4.122532 22 C 4.481036 3.323412 4.734730 3.076719 2.394452 23 O 5.065729 3.393987 5.809475 3.516869 2.622442 11 12 13 14 15 11 H 0.000000 12 C 2.164976 0.000000 13 H 2.887542 1.125318 0.000000 14 H 2.244868 1.127060 1.796981 0.000000 15 O 4.362543 3.390869 2.683823 4.362843 0.000000 16 C 4.224396 3.450147 3.457832 4.569851 2.355535 17 C 4.569710 3.137472 2.979369 4.224441 2.355534 18 H 4.516596 4.088392 4.323149 5.157282 3.383191 19 H 5.157189 3.537207 3.522027 4.516531 3.383190 20 C 4.651434 3.076719 2.394611 4.065823 1.410623 21 O 5.329086 3.516724 2.622320 4.291683 2.241507 22 C 4.065713 3.595809 3.303505 4.651758 1.410625 23 O 4.291670 4.374735 4.123184 5.329525 2.241507 16 17 18 19 20 16 C 0.000000 17 C 1.352945 0.000000 18 H 1.090322 2.219025 0.000000 19 H 2.219025 1.090322 2.760843 0.000000 20 C 2.304877 1.494866 3.379712 2.267548 0.000000 21 O 3.507459 2.507124 4.567093 2.929294 1.217789 22 C 1.494865 2.304876 2.267548 3.379711 2.274912 23 O 2.507124 3.507458 2.929294 4.567092 3.405822 21 22 23 21 O 0.000000 22 C 3.405823 0.000000 23 O 4.447035 1.217788 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1660913 0.8206537 0.6482591 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 463.9958833473 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) = -0.793395542323E-01 A.U. after 12 cycles Convg = 0.3918D-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=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 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 0.000239655 0.000085089 0.000192998 2 6 0.005012003 0.000419236 0.003164272 3 6 0.005011622 -0.000419857 0.003164333 4 6 0.000238992 -0.000085602 0.000192387 5 1 -0.000080439 -0.000008191 -0.000052194 6 1 -0.000080611 0.000008175 -0.000052329 7 1 0.000761645 -0.000019359 0.000489520 8 1 0.000761786 0.000019274 0.000489515 9 6 0.002233341 -0.000017774 0.001580320 10 1 0.000157426 0.000037450 -0.000195221 11 1 -0.000110737 -0.000005625 0.000275422 12 6 0.002231158 0.000017837 0.001579597 13 1 0.000157127 -0.000037730 -0.000195554 14 1 -0.000111271 0.000005946 0.000275479 15 8 -0.000688968 -0.000000042 0.000303539 16 6 -0.004610280 0.000056394 -0.003931698 17 6 -0.004609841 -0.000055553 -0.003931143 18 1 -0.000319512 0.000007633 -0.000263854 19 1 -0.000319385 -0.000007565 -0.000263693 20 6 -0.002253241 -0.000003792 -0.001518157 21 8 -0.000683812 -0.000012007 0.000107164 22 6 -0.002253234 0.000004085 -0.001518232 23 8 -0.000683425 0.000011978 0.000107528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012003 RMS 0.001605230 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.97937 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363469 0.723172 -0.646076 2 6 0 1.679447 1.404633 0.290826 3 6 0 1.679134 -1.404827 0.291108 4 6 0 2.363331 -0.723706 -0.645912 5 1 0 2.886439 1.232877 -1.468880 6 1 0 2.886246 -1.233695 -1.468575 7 1 0 1.584680 -2.501873 0.249926 8 1 0 1.585203 2.501687 0.249411 9 6 0 1.077585 -0.760930 1.484183 10 1 0 0.026083 -1.136720 1.625380 11 1 0 1.656956 -1.122923 2.380385 12 6 0 1.077854 0.761106 1.484079 13 1 0 0.026503 1.137280 1.625380 14 1 0 1.657497 1.123020 2.380138 15 8 0 -2.022688 0.000143 0.315305 16 6 0 -0.436177 -0.676268 -1.289208 17 6 0 -0.436060 0.676200 -1.289239 18 1 0 0.141413 -1.380295 -1.888856 19 1 0 0.141642 1.380099 -1.888932 20 6 0 -1.435561 1.137489 -0.277635 21 8 0 -1.822395 2.223645 0.114173 22 6 0 -1.435782 -1.137335 -0.277605 23 8 0 -1.822848 -2.223404 0.114215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345384 0.000000 3 C 2.423842 2.809460 0.000000 4 C 1.446878 2.423840 1.345384 0.000000 5 H 1.100138 2.140770 3.393026 2.186123 0.000000 6 H 2.186123 3.393027 2.140768 1.100138 2.466572 7 H 3.436604 3.907869 1.101874 2.137920 4.312450 8 H 2.137922 1.101874 3.907866 3.436604 2.501124 9 C 2.897250 2.544799 1.483204 2.488340 3.995973 10 H 3.752610 3.312570 2.141201 3.285130 4.834363 11 H 3.614788 3.279527 2.108327 3.133179 4.677421 12 C 2.488333 1.483204 2.544796 2.897236 3.494784 13 H 3.285180 2.141200 3.312670 3.752706 4.214596 14 H 3.133088 2.108320 3.279409 3.614633 4.041944 15 O 4.548120 3.959672 3.959547 4.548083 5.366794 16 C 3.195320 3.361922 2.739112 2.872861 3.836260 17 C 2.872843 2.739086 3.361877 3.195340 3.373596 18 H 3.302516 3.856474 2.667851 2.629248 3.813163 19 H 2.629213 2.667732 3.856458 3.302575 2.780652 20 C 3.839275 3.177701 4.060562 4.246322 4.484177 21 O 4.511192 3.600679 5.045574 5.175414 5.065649 22 C 4.246359 4.060710 3.177686 3.839271 5.071354 23 O 5.175481 5.045782 3.600727 4.511206 6.052226 6 7 8 9 10 6 H 0.000000 7 H 2.501118 0.000000 8 H 4.312456 5.003560 0.000000 9 C 3.494788 2.193495 3.525196 0.000000 10 H 4.214558 2.486915 4.190722 1.125527 0.000000 11 H 4.042019 2.538816 4.205234 1.126893 1.797212 12 C 3.995958 3.525201 2.193497 1.522036 2.174380 13 H 4.834482 4.190850 2.486854 2.174376 2.274000 14 H 4.677234 4.205111 2.538887 2.165248 2.887489 15 O 5.366770 4.390611 4.390780 3.399589 2.684440 16 C 3.373632 3.128199 4.068504 3.160750 2.986725 17 C 3.836349 4.068485 3.128155 3.471071 3.463418 18 H 2.780690 2.813422 4.661170 3.554916 3.524555 19 H 3.813328 4.661199 2.813244 4.103401 4.324132 20 C 5.071377 4.758690 3.356162 3.608864 3.306039 21 O 6.052239 5.827273 3.421597 4.381152 4.122216 22 C 4.484152 3.356105 4.758843 3.092344 2.399667 23 O 5.065601 3.421580 5.827484 3.525359 2.623557 11 12 13 14 15 11 H 0.000000 12 C 2.165245 0.000000 13 H 2.887374 1.125527 0.000000 14 H 2.245942 1.126894 1.797221 0.000000 15 O 4.366420 3.399774 2.684877 4.366710 0.000000 16 C 4.248132 3.471232 3.463792 4.591841 2.355633 17 C 4.591699 3.160765 2.986899 4.248171 2.355633 18 H 4.537570 4.103561 4.324494 5.175849 3.383381 19 H 5.175748 3.554835 3.524572 4.537495 3.383380 20 C 4.662424 3.092338 2.399812 4.078108 1.410622 21 O 5.333021 3.525210 2.623425 4.296000 2.241547 22 C 4.078008 3.609152 3.306585 4.662743 1.410623 23 O 4.296001 4.381541 4.122853 5.333457 2.241547 16 17 18 19 20 16 C 0.000000 17 C 1.352468 0.000000 18 H 1.090341 2.218601 0.000000 19 H 2.218601 1.090341 2.760394 0.000000 20 C 2.304726 1.495036 3.379663 2.267753 0.000000 21 O 3.507217 2.507205 4.566952 2.929410 1.217739 22 C 1.495036 2.304726 2.267753 3.379662 2.274825 23 O 2.507205 3.507217 2.929411 4.566952 3.405751 21 22 23 21 O 0.000000 22 C 3.405752 0.000000 23 O 4.447048 1.217739 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627214 0.8153193 0.6458149 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 463.4456558095 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) = -0.803853598265E-01 A.U. after 12 cycles Convg = 0.3764D-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=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.56D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-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 0.000297469 0.000071947 0.000247158 2 6 0.004565806 0.000328115 0.002859788 3 6 0.004565558 -0.000328696 0.002859872 4 6 0.000296871 -0.000072387 0.000246642 5 1 -0.000067490 -0.000007007 -0.000040464 6 1 -0.000067650 0.000006994 -0.000040582 7 1 0.000684915 -0.000005993 0.000436262 8 1 0.000685022 0.000005912 0.000436258 9 6 0.002214885 -0.000016595 0.001521085 10 1 0.000163268 0.000033721 -0.000159471 11 1 -0.000073474 -0.000006017 0.000246794 12 6 0.002213034 0.000016582 0.001520426 13 1 0.000163018 -0.000033968 -0.000159756 14 1 -0.000073925 0.000006285 0.000246830 15 8 -0.000741219 -0.000000023 0.000154671 16 6 -0.004272990 0.000043125 -0.003581789 17 6 -0.004272567 -0.000042345 -0.003581270 18 1 -0.000323074 0.000006550 -0.000269530 19 1 -0.000322956 -0.000006485 -0.000269386 20 6 -0.002076066 -0.000000807 -0.001375382 21 8 -0.000741402 -0.000028664 0.000038471 22 6 -0.002076073 0.000001084 -0.001375465 23 8 -0.000740962 0.000028670 0.000038839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565806 RMS 0.001480202 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.24469 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364604 0.723324 -0.645322 2 6 0 1.693435 1.405541 0.299682 3 6 0 1.693120 -1.405738 0.299965 4 6 0 2.364465 -0.723859 -0.645160 5 1 0 2.884234 1.232684 -1.470461 6 1 0 2.884036 -1.233503 -1.470160 7 1 0 1.609322 -2.503901 0.265689 8 1 0 1.609849 2.503713 0.265174 9 6 0 1.084681 -0.760912 1.488940 10 1 0 0.031317 -1.135790 1.619987 11 1 0 1.655389 -1.123470 2.390247 12 6 0 1.084944 0.761088 1.488834 13 1 0 0.031726 1.136343 1.619978 14 1 0 1.655915 1.123577 2.390002 15 8 0 -2.024556 0.000143 0.315578 16 6 0 -0.449435 -0.676061 -1.300307 17 6 0 -0.449316 0.675995 -1.300337 18 1 0 0.129299 -1.380038 -1.898946 19 1 0 0.129533 1.379845 -1.899016 20 6 0 -1.441963 1.137454 -0.281860 21 8 0 -1.824260 2.223615 0.114217 22 6 0 -1.442184 -1.137299 -0.281830 23 8 0 -1.824712 -2.223374 0.114259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344962 0.000000 3 C 2.424327 2.811280 0.000000 4 C 1.447182 2.424325 1.344962 0.000000 5 H 1.100144 2.140395 3.393292 2.186170 0.000000 6 H 2.186170 3.393292 2.140394 1.100144 2.466187 7 H 3.437350 3.910495 1.101889 2.137390 4.312967 8 H 2.137392 1.101889 3.910493 3.437350 2.500400 9 C 2.897626 2.545277 1.483126 2.488695 3.996357 10 H 3.745953 3.311225 2.139375 3.277828 4.826974 11 H 3.623302 3.281434 2.109592 3.142638 4.686853 12 C 2.488690 1.483126 2.545275 2.897614 3.495321 13 H 3.277878 2.139374 3.311320 3.746047 4.206767 14 H 3.142553 2.109585 3.281323 3.623158 4.052635 15 O 4.550939 3.974777 3.974653 4.550901 5.367058 16 C 3.210311 3.388941 2.771975 2.889556 3.845206 17 C 2.889538 2.771945 3.388895 3.210328 3.383991 18 H 3.315463 3.878136 2.698408 2.645471 3.820940 19 H 2.645432 2.698282 3.878117 3.315516 2.791719 20 C 3.846240 3.200122 4.078614 4.252689 4.487518 21 O 4.513796 3.616327 5.057536 5.177805 5.065872 22 C 4.252726 4.078762 3.200106 3.846234 5.074205 23 O 5.177872 5.057743 3.616374 4.513808 6.052259 6 7 8 9 10 6 H 0.000000 7 H 2.500395 0.000000 8 H 4.312972 5.007615 0.000000 9 C 3.495325 2.193081 3.525789 0.000000 10 H 4.206728 2.489167 4.192048 1.125737 0.000000 11 H 4.052706 2.534060 4.204102 1.126725 1.797516 12 C 3.996344 3.525792 2.193083 1.522000 2.173817 13 H 4.827089 4.192170 2.489110 2.173813 2.272133 14 H 4.686680 4.203984 2.534126 2.165531 2.887384 15 O 5.367030 4.413366 4.413536 3.409301 2.686715 16 C 3.384024 3.167306 4.099066 3.184433 2.995095 17 C 3.845290 4.099045 3.167260 3.492551 3.470140 18 H 2.791756 2.852925 4.686040 3.574051 3.528760 19 H 3.821098 4.686065 2.852742 4.119878 4.326829 20 C 5.074225 4.782219 3.388136 3.622630 3.309866 21 O 6.052269 5.844813 3.448818 4.388531 4.122634 22 C 4.487489 3.388078 4.782373 3.108430 2.405850 23 O 5.065820 3.448799 5.845027 3.534559 2.625814 11 12 13 14 15 11 H 0.000000 12 C 2.165528 0.000000 13 H 2.887274 1.125737 0.000000 14 H 2.247048 1.126726 1.797523 0.000000 15 O 4.371356 3.409480 2.687137 4.371637 0.000000 16 C 4.272078 3.492710 3.470502 4.614063 2.355704 17 C 4.613921 3.184442 2.995257 4.272111 2.355704 18 H 4.559819 4.120040 4.327184 5.195549 3.383505 19 H 5.195440 3.573961 3.528764 4.559736 3.383504 20 C 4.673919 3.108418 2.405981 4.090951 1.410611 21 O 5.337719 3.534406 2.625674 4.301267 2.241538 22 C 4.090861 3.622913 3.310398 4.674234 1.410612 23 O 4.301280 4.388914 4.123257 5.338151 2.241538 16 17 18 19 20 16 C 0.000000 17 C 1.352056 0.000000 18 H 1.090360 2.218198 0.000000 19 H 2.218198 1.090361 2.759883 0.000000 20 C 2.304600 1.495189 3.379585 2.267939 0.000000 21 O 3.507013 2.507302 4.566786 2.929567 1.217692 22 C 1.495188 2.304600 2.267939 3.379585 2.274752 23 O 2.507302 3.507012 2.929568 4.566786 3.405667 21 22 23 21 O 0.000000 22 C 3.405668 0.000000 23 O 4.446989 1.217692 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594389 0.8098824 0.6432916 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 462.8882304346 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) = -0.813496733762E-01 A.U. after 12 cycles Convg = 0.3724D-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=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.13D-03 Max=5.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.64D-04 Max=8.63D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=1.97D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.30D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.76D-07 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.40D-07 Max=1.41D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.62D-08 Max=1.26D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.80 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 0.000357659 0.000061211 0.000297565 2 6 0.004161252 0.000253994 0.002584672 3 6 0.004161106 -0.000254537 0.002584770 4 6 0.000357140 -0.000061593 0.000297140 5 1 -0.000055130 -0.000006097 -0.000029935 6 1 -0.000055272 0.000006086 -0.000030034 7 1 0.000614655 0.000003550 0.000387744 8 1 0.000614736 -0.000003625 0.000387740 9 6 0.002178922 -0.000015222 0.001458645 10 1 0.000165986 0.000030319 -0.000128209 11 1 -0.000041976 -0.000006293 0.000221768 12 6 0.002177366 0.000015152 0.001458058 13 1 0.000165780 -0.000030535 -0.000128449 14 1 -0.000042353 0.000006515 0.000221788 15 8 -0.000770032 -0.000000011 0.000049538 16 6 -0.003974887 0.000032748 -0.003277284 17 6 -0.003974488 -0.000032026 -0.003276804 18 1 -0.000324075 0.000005402 -0.000270929 19 1 -0.000323965 -0.000005338 -0.000270801 20 6 -0.001918419 0.000000546 -0.001249919 21 8 -0.000778021 -0.000039071 -0.000018713 22 6 -0.001918435 -0.000000281 -0.001250004 23 8 -0.000777550 0.000039103 -0.000018347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161252 RMS 0.001368847 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.51002 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366042 0.723450 -0.644337 2 6 0 1.707218 1.406301 0.308354 3 6 0 1.706904 -1.406500 0.308636 4 6 0 2.365901 -0.723986 -0.644176 5 1 0 2.882358 1.232507 -1.471745 6 1 0 2.882154 -1.233328 -1.471448 7 1 0 1.633228 -2.505581 0.280849 8 1 0 1.633758 2.505390 0.280333 9 6 0 1.092202 -0.760897 1.493868 10 1 0 0.037151 -1.134887 1.615328 11 1 0 1.654802 -1.124028 2.399821 12 6 0 1.092460 0.761073 1.493760 13 1 0 0.037551 1.135433 1.615310 14 1 0 1.655315 1.124144 2.399579 15 8 0 -2.026620 0.000143 0.315647 16 6 0 -0.462796 -0.675880 -1.311324 17 6 0 -0.462675 0.675817 -1.311352 18 1 0 0.116175 -1.379776 -1.909864 19 1 0 0.116413 1.379585 -1.909929 20 6 0 -1.448374 1.137423 -0.286014 21 8 0 -1.826346 2.223558 0.114127 22 6 0 -1.448595 -1.137267 -0.285985 23 8 0 -1.826796 -2.223317 0.114170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344602 0.000000 3 C 2.424728 2.812801 0.000000 4 C 1.447436 2.424727 1.344602 0.000000 5 H 1.100148 2.140072 3.393495 2.186199 0.000000 6 H 2.186198 3.393495 2.140071 1.100148 2.465835 7 H 3.437968 3.912678 1.101898 2.136951 4.313376 8 H 2.136952 1.101898 3.912676 3.437968 2.499801 9 C 2.897909 2.545671 1.483049 2.488957 3.996646 10 H 3.739417 3.309826 2.137590 3.270669 4.819728 11 H 3.631245 3.283222 2.110819 3.151447 4.695655 12 C 2.488952 1.483049 2.545668 2.897899 3.495740 13 H 3.270719 2.137591 3.309918 3.739509 4.199078 14 H 3.151367 2.110812 3.283118 3.631110 4.062576 15 O 4.554143 3.989847 3.989723 4.554104 5.367639 16 C 3.225728 3.415816 2.804581 2.906703 3.854573 17 C 2.906685 2.804549 3.415769 3.225743 3.394831 18 H 3.329717 3.900530 2.729995 2.663323 3.829848 19 H 2.663281 2.729864 3.900508 3.329765 2.804298 20 C 3.853509 3.222318 4.096453 4.259321 4.491128 21 O 4.516825 3.632039 5.069419 5.180538 5.066464 22 C 4.259359 4.096601 3.222303 3.853503 5.077303 23 O 5.180604 5.069625 3.632085 4.516834 6.052601 6 7 8 9 10 6 H 0.000000 7 H 2.499798 0.000000 8 H 4.313379 5.010971 0.000000 9 C 3.495743 2.192726 3.526271 0.000000 10 H 4.199038 2.491405 4.193208 1.125946 0.000000 11 H 4.062643 2.529664 4.203017 1.126558 1.797871 12 C 3.996635 3.526274 2.192727 1.521970 2.173274 13 H 4.819841 4.193322 2.491350 2.173270 2.270320 14 H 4.695493 4.202905 2.529725 2.165823 2.887339 15 O 5.367608 4.435578 4.435750 3.419713 2.690095 16 C 3.394861 3.205641 4.129091 3.208481 3.004318 17 C 3.854653 4.129068 3.205594 3.514406 3.477633 18 H 2.804335 2.892768 4.711108 3.594583 3.534571 19 H 3.830000 4.711130 2.892581 4.137591 4.330853 20 C 5.077321 4.805110 3.419302 3.636774 3.314405 21 O 6.052609 5.861843 3.475539 4.396428 4.123758 22 C 4.491096 3.419243 4.805265 3.124929 2.412973 23 O 5.066407 3.475518 5.862058 3.544403 2.629155 11 12 13 14 15 11 H 0.000000 12 C 2.165821 0.000000 13 H 2.887234 1.125946 0.000000 14 H 2.248172 1.126559 1.797878 0.000000 15 O 4.377260 3.419886 2.690503 4.377533 0.000000 16 C 4.296237 3.514562 3.477986 4.636516 2.355756 17 C 4.636373 3.208484 3.004468 4.296265 2.355756 18 H 4.583248 4.137755 4.331201 5.216307 3.383584 19 H 5.216192 3.594485 3.534564 4.583157 3.383583 20 C 4.685890 3.124912 2.413091 4.104323 1.410592 21 O 5.343138 3.544246 2.629007 4.307431 2.241494 22 C 4.104242 3.637052 3.314923 4.686202 1.410594 23 O 4.307454 4.396807 4.124368 5.343565 2.241494 16 17 18 19 20 16 C 0.000000 17 C 1.351697 0.000000 18 H 1.090379 2.217824 0.000000 19 H 2.217824 1.090379 2.759360 0.000000 20 C 2.304493 1.495326 3.379495 2.268105 0.000000 21 O 3.506839 2.507407 4.566611 2.929745 1.217648 22 C 1.495325 2.304493 2.268105 3.379495 2.274689 23 O 2.507407 3.506838 2.929746 4.566611 3.405572 21 22 23 21 O 0.000000 22 C 3.405573 0.000000 23 O 4.446875 1.217647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562430 0.8043573 0.6406929 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 462.3244380465 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) = -0.822410962367E-01 A.U. after 12 cycles Convg = 0.3445D-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=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=1.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.63 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 0.000419894 0.000052072 0.000343721 2 6 0.003792152 0.000193912 0.002335222 3 6 0.003792081 -0.000194416 0.002335326 4 6 0.000419463 -0.000052408 0.000343382 5 1 -0.000042929 -0.000005348 -0.000020299 6 1 -0.000043050 0.000005338 -0.000020380 7 1 0.000550360 0.000010009 0.000343663 8 1 0.000550418 -0.000010078 0.000343659 9 6 0.002126393 -0.000013706 0.001392626 10 1 0.000166021 0.000027153 -0.000100979 11 1 -0.000015692 -0.000006436 0.000199660 12 6 0.002125099 0.000013591 0.001392116 13 1 0.000165850 -0.000027340 -0.000101180 14 1 -0.000016005 0.000006618 0.000199671 15 8 -0.000776628 0.000000001 -0.000019284 16 6 -0.003710366 0.000024547 -0.003010992 17 6 -0.003709996 -0.000023876 -0.003010557 18 1 -0.000322964 0.000004383 -0.000268822 19 1 -0.000322863 -0.000004319 -0.000268711 20 6 -0.001777199 0.000000885 -0.001139091 21 8 -0.000796652 -0.000044707 -0.000064968 22 6 -0.001777220 -0.000000634 -0.001139170 23 8 -0.000796168 0.000044757 -0.000064614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792152 RMS 0.001268728 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.77535 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367825 0.723555 -0.643103 2 6 0 1.720771 1.406927 0.316820 3 6 0 1.720456 -1.407127 0.317103 4 6 0 2.367682 -0.724092 -0.642944 5 1 0 2.880876 1.232345 -1.472704 6 1 0 2.880668 -1.233166 -1.472411 7 1 0 1.656320 -2.506946 0.295357 8 1 0 1.656853 2.506753 0.294841 9 6 0 1.100095 -0.760885 1.498939 10 1 0 0.043521 -1.134014 1.611399 11 1 0 1.655152 -1.124589 2.409100 12 6 0 1.100349 0.761060 1.498829 13 1 0 0.043912 1.134552 1.611373 14 1 0 1.655653 1.124713 2.408860 15 8 0 -2.028836 0.000143 0.315570 16 6 0 -0.476280 -0.675722 -1.322278 17 6 0 -0.476158 0.675662 -1.322305 18 1 0 0.102088 -1.379527 -1.921536 19 1 0 0.102330 1.379339 -1.921597 20 6 0 -1.454796 1.137394 -0.290102 21 8 0 -1.828626 2.223482 0.113912 22 6 0 -1.455018 -1.137237 -0.290073 23 8 0 -1.829075 -2.223241 0.113956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344294 0.000000 3 C 2.425054 2.814054 0.000000 4 C 1.447647 2.425053 1.344294 0.000000 5 H 1.100149 2.139794 3.393641 2.186211 0.000000 6 H 2.186211 3.393641 2.139793 1.100149 2.465511 7 H 3.438471 3.914462 1.101901 2.136589 4.313684 8 H 2.136590 1.101901 3.914460 3.438470 2.499313 9 C 2.898111 2.545988 1.482975 2.489135 3.996851 10 H 3.733059 3.308396 2.135862 3.263713 4.812685 11 H 3.638610 3.284892 2.112001 3.159600 4.703823 12 C 2.489132 1.482975 2.545986 2.898103 3.496055 13 H 3.263763 2.135863 3.308484 3.733150 4.191594 14 H 3.159525 2.111994 3.284793 3.638485 4.071768 15 O 4.557741 4.004822 4.004698 4.557701 5.368568 16 C 3.241633 3.442543 2.836930 2.924372 3.864433 17 C 2.924354 2.836895 3.442496 3.241646 3.406199 18 H 3.345281 3.923608 2.762496 2.682781 3.839921 19 H 2.682734 2.762358 3.923583 3.345325 2.818409 20 C 3.861127 3.244261 4.114063 4.266259 4.495066 21 O 4.520293 3.647760 5.081200 5.183631 5.067457 22 C 4.266298 4.114210 3.244247 3.861119 5.080700 23 O 5.183697 5.081405 3.647805 4.520301 6.053281 6 7 8 9 10 6 H 0.000000 7 H 2.499310 0.000000 8 H 4.313687 5.013699 0.000000 9 C 3.496057 2.192424 3.526654 0.000000 10 H 4.191554 2.493597 4.194204 1.126153 0.000000 11 H 4.071832 2.525633 4.201992 1.126393 1.798269 12 C 3.996842 3.526657 2.192426 1.521945 2.172754 13 H 4.812795 4.194313 2.493545 2.172751 2.268566 14 H 4.703671 4.201885 2.525690 2.166121 2.887346 15 O 5.368534 4.457160 4.457334 3.430705 2.694466 16 C 3.406227 3.243163 4.158543 3.232874 3.014412 17 C 3.864510 4.158519 3.243115 3.536617 3.485916 18 H 2.818447 2.932802 4.736327 3.616406 3.541940 19 H 3.840066 4.736346 2.932610 4.156460 4.336180 20 C 5.080715 4.827320 3.449589 3.651246 3.319631 21 O 6.053287 5.878326 3.501648 4.404787 4.125552 22 C 4.495031 3.449530 4.827476 3.141784 2.420996 23 O 5.067395 3.501625 5.878542 3.554814 2.633508 11 12 13 14 15 11 H 0.000000 12 C 2.166119 0.000000 13 H 2.887244 1.126153 0.000000 14 H 2.249302 1.126394 1.798275 0.000000 15 O 4.384023 3.430873 2.694861 4.384288 0.000000 16 C 4.320609 3.536770 3.486259 4.659195 2.355796 17 C 4.659052 3.232872 3.014551 4.320632 2.355795 18 H 4.607756 4.156626 4.336522 5.238045 3.383633 19 H 5.237924 3.616300 3.541922 4.607657 3.383633 20 C 4.698301 3.141762 2.421103 4.118185 1.410568 21 O 5.349222 3.554654 2.633354 4.314427 2.241425 22 C 4.118112 3.651520 3.320138 4.698610 1.410569 23 O 4.314459 4.405161 4.126150 5.349646 2.241425 16 17 18 19 20 16 C 0.000000 17 C 1.351384 0.000000 18 H 1.090395 2.217487 0.000000 19 H 2.217487 1.090395 2.758866 0.000000 20 C 2.304403 1.495451 3.379402 2.268250 0.000000 21 O 3.506689 2.507516 4.566441 2.929926 1.217605 22 C 1.495450 2.304403 2.268250 3.379402 2.274631 23 O 2.507516 3.506689 2.929928 4.566441 3.405468 21 22 23 21 O 0.000000 22 C 3.405469 0.000000 23 O 4.446722 1.217605 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531328 0.7987585 0.6380225 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 461.7551492329 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) = -0.830667961407E-01 A.U. after 12 cycles Convg = 0.3199D-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=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.95D-03 Max=4.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.84D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=1.73D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.68D-06 Max=5.26D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.33D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.59D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.61D-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 0.000483626 0.000044035 0.000385430 2 6 0.003453751 0.000145648 0.002108446 3 6 0.003453735 -0.000146115 0.002108550 4 6 0.000483285 -0.000044334 0.000385170 5 1 -0.000030664 -0.000004699 -0.000011380 6 1 -0.000030763 0.000004690 -0.000011445 7 1 0.000491518 0.000013994 0.000303693 8 1 0.000491558 -0.000014056 0.000303688 9 6 0.002058878 -0.000012124 0.001322958 10 1 0.000163784 0.000024190 -0.000077391 11 1 0.000005914 -0.000006434 0.000179931 12 6 0.002057808 0.000011979 0.001322522 13 1 0.000163644 -0.000024351 -0.000077558 14 1 0.000005658 0.000006582 0.000179936 15 8 -0.000763291 0.000000007 -0.000058690 16 6 -0.003474663 0.000018000 -0.002776886 17 6 -0.003474325 -0.000017375 -0.002776498 18 1 -0.000320118 0.000003599 -0.000263927 19 1 -0.000320027 -0.000003537 -0.000263832 20 6 -0.001649626 0.000000625 -0.001040463 21 8 -0.000800256 -0.000046865 -0.000101028 22 6 -0.001649652 -0.000000389 -0.001040536 23 8 -0.000799774 0.000046931 -0.000100690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474663 RMS 0.001177949 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.04068 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369998 0.723641 -0.641604 2 6 0 1.734067 1.407433 0.325063 3 6 0 1.733752 -1.407635 0.325346 4 6 0 2.369854 -0.724180 -0.641445 5 1 0 2.879868 1.232195 -1.473307 6 1 0 2.879656 -1.233017 -1.473017 7 1 0 1.678531 -2.508032 0.309178 8 1 0 1.679066 2.507837 0.308661 9 6 0 1.108301 -0.760875 1.504123 10 1 0 0.050358 -1.133175 1.608185 11 1 0 1.656384 -1.125145 2.418077 12 6 0 1.108551 0.761049 1.504011 13 1 0 0.050742 1.133707 1.608152 14 1 0 1.656876 1.125277 2.417838 15 8 0 -2.031157 0.000143 0.315406 16 6 0 -0.489909 -0.675584 -1.333191 17 6 0 -0.489785 0.675526 -1.333217 18 1 0 0.087083 -1.379306 -1.933894 19 1 0 0.087329 1.379121 -1.933950 20 6 0 -1.461231 1.137366 -0.294124 21 8 0 -1.831073 2.223393 0.113585 22 6 0 -1.461453 -1.137208 -0.294096 23 8 0 -1.831521 -2.223152 0.113630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344032 0.000000 3 C 2.425313 2.815069 0.000000 4 C 1.447821 2.425311 1.344033 0.000000 5 H 1.100148 2.139556 3.393736 2.186210 0.000000 6 H 2.186209 3.393736 2.139556 1.100148 2.465213 7 H 3.438870 3.915891 1.101900 2.136291 4.313904 8 H 2.136292 1.101900 3.915890 3.438869 2.498919 9 C 2.898242 2.546238 1.482903 2.489242 3.996982 10 H 3.726935 3.306957 2.134202 3.257019 4.805902 11 H 3.645394 3.286441 2.113127 3.167094 4.711352 12 C 2.489239 1.482903 2.546236 2.898236 3.496279 13 H 3.257069 2.134204 3.307043 3.727024 4.184381 14 H 3.167023 2.113121 3.286347 3.645276 4.080214 15 O 4.561741 4.019635 4.019512 4.561700 5.369880 16 C 3.258096 3.469126 2.869026 2.942638 3.874874 17 C 2.942619 2.868989 3.469079 3.258107 3.418197 18 H 3.362158 3.947323 2.795798 2.703824 3.851198 19 H 2.703773 2.795655 3.947295 3.362196 2.834087 20 C 3.869138 3.265923 4.131427 4.273547 4.499400 21 O 4.524220 3.663433 5.092857 5.187104 5.068892 22 C 4.273586 4.131574 3.265910 3.869129 5.084455 23 O 5.187170 5.093061 3.663477 4.524225 6.054336 6 7 8 9 10 6 H 0.000000 7 H 2.498916 0.000000 8 H 4.313906 5.015869 0.000000 9 C 3.496281 2.192171 3.526951 0.000000 10 H 4.184340 2.495716 4.195047 1.126357 0.000000 11 H 4.080275 2.521968 4.201037 1.126233 1.798697 12 C 3.996975 3.526952 2.192172 1.521924 2.172259 13 H 4.806011 4.195151 2.495666 2.172255 2.266881 14 H 4.711209 4.200934 2.522022 2.166420 2.887393 15 O 5.369843 4.478031 4.478206 3.442149 2.699702 16 C 3.418223 3.279843 4.187398 3.257591 3.025388 17 C 3.874947 4.187374 3.279793 3.559160 3.494996 18 H 2.834126 2.972894 4.761654 3.639410 3.550810 19 H 3.851339 4.761670 2.972697 4.176399 4.342778 20 C 5.084467 4.848815 3.478937 3.665993 3.325513 21 O 6.054341 5.894231 3.527044 4.413544 4.127973 22 C 4.499362 3.478878 4.848972 3.158932 2.429868 23 O 5.068827 3.527019 5.894447 3.565709 2.638790 11 12 13 14 15 11 H 0.000000 12 C 2.166418 0.000000 13 H 2.887296 1.126356 0.000000 14 H 2.250422 1.126233 1.798702 0.000000 15 O 4.391521 3.442314 2.700086 4.391780 0.000000 16 C 4.345192 3.559312 3.495331 4.682094 2.355828 17 C 4.681951 3.257584 3.025517 4.345209 2.355827 18 H 4.633245 4.176567 4.343115 5.260680 3.383662 19 H 5.260553 3.639297 3.550782 4.633139 3.383661 20 C 4.711106 3.158905 2.429965 4.132490 1.410538 21 O 5.355908 3.565547 2.638632 4.322179 2.241340 22 C 4.132424 3.666263 3.326009 4.711411 1.410540 23 O 4.322219 4.413914 4.128560 5.356329 2.241340 16 17 18 19 20 16 C 0.000000 17 C 1.351110 0.000000 18 H 1.090407 2.217189 0.000000 19 H 2.217189 1.090407 2.758427 0.000000 20 C 2.304326 1.495566 3.379314 2.268372 0.000000 21 O 3.506559 2.507625 4.566283 2.930096 1.217565 22 C 1.495565 2.304325 2.268372 3.379314 2.274575 23 O 2.507625 3.506558 2.930098 4.566283 3.405357 21 22 23 21 O 0.000000 22 C 3.405358 0.000000 23 O 4.446545 1.217565 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501074 0.7930999 0.6352850 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 461.1812631462 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) = -0.838328405911E-01 A.U. after 12 cycles Convg = 0.2811D-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=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.36D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=1.13D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.83D-09 Max=1.57D-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 0.000548090 0.000036805 0.000422610 2 6 0.003142585 0.000107411 0.001902036 3 6 0.003142611 -0.000107842 0.001902138 4 6 0.000547833 -0.000037074 0.000422418 5 1 -0.000018256 -0.000004119 -0.000003093 6 1 -0.000018334 0.000004110 -0.000003143 7 1 0.000437687 0.000016017 0.000267540 8 1 0.000437713 -0.000016073 0.000267534 9 6 0.001978390 -0.000010543 0.001249929 10 1 0.000159666 0.000021395 -0.000057125 11 1 0.000023335 -0.000006287 0.000162176 12 6 0.001977514 0.000010377 0.001249562 13 1 0.000159551 -0.000021534 -0.000057261 14 1 0.000023128 0.000006406 0.000162177 15 8 -0.000732848 0.000000013 -0.000074861 16 6 -0.003263828 0.000012723 -0.002569995 17 6 -0.003263522 -0.000012143 -0.002569652 18 1 -0.000315871 0.000003100 -0.000256898 19 1 -0.000315790 -0.000003040 -0.000256818 20 6 -0.001533473 0.000000029 -0.000952032 21 8 -0.000791574 -0.000046617 -0.000127732 22 6 -0.001533500 0.000000193 -0.000952097 23 8 -0.000791108 0.000046691 -0.000127413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263828 RMS 0.001095117 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.30601 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372608 0.723711 -0.639823 2 6 0 1.747082 1.407836 0.333067 3 6 0 1.746767 -1.408040 0.333351 4 6 0 2.372464 -0.724251 -0.639665 5 1 0 2.879418 1.232058 -1.473518 6 1 0 2.879203 -1.232880 -1.473231 7 1 0 1.699802 -2.508877 0.322281 8 1 0 1.700338 2.508680 0.321763 9 6 0 1.116758 -0.760867 1.509384 10 1 0 0.057591 -1.132375 1.605664 11 1 0 1.658436 -1.125689 2.426740 12 6 0 1.117005 0.761040 1.509270 13 1 0 0.057968 1.132901 1.605625 14 1 0 1.658919 1.125827 2.426502 15 8 0 -2.033531 0.000143 0.315207 16 6 0 -0.503706 -0.675462 -1.344085 17 6 0 -0.503582 0.675407 -1.344109 18 1 0 0.071200 -1.379123 -1.946873 19 1 0 0.071450 1.378940 -1.946925 20 6 0 -1.467678 1.137339 -0.298083 21 8 0 -1.833660 2.223298 0.113158 22 6 0 -1.467900 -1.137180 -0.298055 23 8 0 -1.834107 -2.223056 0.113204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343810 0.000000 3 C 2.425512 2.815875 0.000000 4 C 1.447962 2.425511 1.343810 0.000000 5 H 1.100145 2.139353 3.393787 2.186197 0.000000 6 H 2.186197 3.393787 2.139353 1.100145 2.464938 7 H 3.439177 3.917013 1.101894 2.136049 4.314045 8 H 2.136050 1.101894 3.917012 3.439177 2.498606 9 C 2.898314 2.546429 1.482834 2.489287 3.997052 10 H 3.721099 3.305534 2.132624 3.250647 4.799439 11 H 3.651593 3.287868 2.114191 3.173930 4.718239 12 C 2.489284 1.482834 2.546427 2.898308 3.496425 13 H 3.250697 2.132627 3.305616 3.721187 4.177503 14 H 3.173862 2.114184 3.287777 3.651481 4.087917 15 O 4.566147 4.034222 4.034099 4.566105 5.371612 16 C 3.275188 3.495571 2.900877 2.961577 3.885990 17 C 2.961557 2.900837 3.495524 3.275198 3.430932 18 H 3.380351 3.971629 2.829802 2.726438 3.863731 19 H 2.726384 2.829653 3.971599 3.380385 2.851381 20 C 3.877586 3.287278 4.148531 4.281224 4.504205 21 O 4.528624 3.679001 5.104366 5.190979 5.070819 22 C 4.281264 4.148677 3.287266 3.877576 5.088632 23 O 5.191044 5.104569 3.679045 4.528627 6.055809 6 7 8 9 10 6 H 0.000000 7 H 2.498603 0.000000 8 H 4.314046 5.017557 0.000000 9 C 3.496426 2.191961 3.527172 0.000000 10 H 4.177462 2.497736 4.195747 1.126554 0.000000 11 H 4.087974 2.518663 4.200157 1.126079 1.799143 12 C 3.997045 3.527173 2.191961 1.521907 2.171789 13 H 4.799546 4.195847 2.497688 2.171786 2.265276 14 H 4.718104 4.200058 2.518714 2.166716 2.887473 15 O 5.371574 4.498111 4.498286 3.453913 2.705673 16 C 3.430957 3.315665 4.215640 3.282603 3.037243 17 C 3.886060 4.215616 3.315612 3.582011 3.504875 18 H 2.851421 3.012930 4.787046 3.663487 3.561121 19 H 3.863867 4.787060 3.012728 4.197322 4.350607 20 C 5.088642 4.869565 3.507294 3.680955 3.332011 21 O 6.055813 5.909532 3.551634 4.422630 4.130974 22 C 4.504164 3.507236 4.869722 3.176303 2.439527 23 O 5.070751 3.551608 5.909748 3.576998 2.644909 11 12 13 14 15 11 H 0.000000 12 C 2.166713 0.000000 13 H 2.887379 1.126553 0.000000 14 H 2.251516 1.126079 1.799147 0.000000 15 O 4.399624 3.454074 2.706047 4.399877 0.000000 16 C 4.369975 3.582161 3.505203 4.705201 2.355856 17 C 4.705058 3.282592 3.037363 4.369988 2.355856 18 H 4.659617 4.197491 4.350940 5.284130 3.383677 19 H 5.283998 3.663368 3.561085 4.659505 3.383676 20 C 4.724251 3.176273 2.439615 4.147180 1.410506 21 O 5.363125 3.576835 2.644746 4.330602 2.241247 22 C 4.147121 3.681222 3.332497 4.724553 1.410507 23 O 4.330648 4.422995 4.131551 5.363543 2.241247 16 17 18 19 20 16 C 0.000000 17 C 1.350869 0.000000 18 H 1.090416 2.216932 0.000000 19 H 2.216933 1.090416 2.758063 0.000000 20 C 2.304259 1.495671 3.379235 2.268472 0.000000 21 O 3.506444 2.507729 4.566142 2.930243 1.217526 22 C 1.495671 2.304259 2.268472 3.379235 2.274518 23 O 2.507729 3.506444 2.930245 4.566142 3.405243 21 22 23 21 O 0.000000 22 C 3.405244 0.000000 23 O 4.446354 1.217526 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471660 0.7873955 0.6324849 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 460.6037180302 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) = -0.845444984151E-01 A.U. after 12 cycles Convg = 0.2674D-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=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.55D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 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 0.000612332 0.000030215 0.000455233 2 6 0.002856289 0.000077652 0.001714265 3 6 0.002856347 -0.000078049 0.001714365 4 6 0.000612148 -0.000030460 0.000455097 5 1 -0.000005756 -0.000003589 0.000004587 6 1 -0.000005815 0.000003580 0.000004550 7 1 0.000388535 0.000016520 0.000234955 8 1 0.000388549 -0.000016569 0.000234949 9 6 0.001887199 -0.000009023 0.001174160 10 1 0.000154028 0.000018765 -0.000039919 11 1 0.000037015 -0.000006006 0.000146102 12 6 0.001886490 0.000008844 0.001173857 13 1 0.000153933 -0.000018883 -0.000040030 14 1 0.000036847 0.000006101 0.000146100 15 8 -0.000688373 0.000000014 -0.000073201 16 6 -0.003074642 0.000008435 -0.002386281 17 6 -0.003074372 -0.000007894 -0.002385987 18 1 -0.000310528 0.000002899 -0.000248314 19 1 -0.000310457 -0.000002839 -0.000248248 20 6 -0.001427036 -0.000000726 -0.000872262 21 8 -0.000773056 -0.000044820 -0.000145979 22 6 -0.001427059 0.000000933 -0.000872317 23 8 -0.000772619 0.000044901 -0.000145684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074642 RMS 0.001019260 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.57134 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375701 0.723767 -0.637749 2 6 0 1.759793 1.408149 0.340818 3 6 0 1.759478 -1.408355 0.341103 4 6 0 2.375555 -0.724308 -0.637592 5 1 0 2.879616 1.231931 -1.473303 6 1 0 2.879398 -1.232754 -1.473018 7 1 0 1.720083 -2.509516 0.334648 8 1 0 1.720620 2.509317 0.334129 9 6 0 1.125401 -0.760861 1.514685 10 1 0 0.065144 -1.131620 1.603804 11 1 0 1.661233 -1.126213 2.435080 12 6 0 1.125644 0.761033 1.514570 13 1 0 0.065516 1.132140 1.603760 14 1 0 1.661708 1.126355 2.434842 15 8 0 -2.035907 0.000143 0.315026 16 6 0 -0.517696 -0.675355 -1.354980 17 6 0 -0.517570 0.675302 -1.355002 18 1 0 0.054475 -1.378981 -1.960413 19 1 0 0.054729 1.378802 -1.960461 20 6 0 -1.474136 1.137310 -0.301979 21 8 0 -1.836361 2.223200 0.112648 22 6 0 -1.474358 -1.137150 -0.301951 23 8 0 -1.836806 -2.222958 0.112695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343620 0.000000 3 C 2.425660 2.816504 0.000000 4 C 1.448076 2.425659 1.343620 0.000000 5 H 1.100141 2.139180 3.393801 2.186175 0.000000 6 H 2.186175 3.393801 2.139180 1.100141 2.464685 7 H 3.439406 3.917871 1.101885 2.135852 4.314120 8 H 2.135852 1.101885 3.917870 3.439406 2.498359 9 C 2.898335 2.546570 1.482767 2.489281 3.997069 10 H 3.715601 3.304148 2.131142 3.244651 4.793351 11 H 3.657208 3.289169 2.115182 3.180109 4.724485 12 C 2.489279 1.482767 2.546569 2.898330 3.496506 13 H 3.244701 2.131145 3.304228 3.715688 4.171023 14 H 3.180045 2.115176 3.289082 3.657101 4.094881 15 O 4.570962 4.048516 4.048394 4.570920 5.373806 16 C 3.292978 3.521885 2.932491 2.981266 3.897880 17 C 2.981244 2.932448 3.521838 3.292987 3.444518 18 H 3.399865 3.996482 2.864415 2.750612 3.877571 19 H 2.750554 2.864261 3.996449 3.399896 2.870345 20 C 3.886515 3.308298 4.165360 4.289333 4.509557 21 O 4.533526 3.694413 5.115705 5.195277 5.073292 22 C 4.289373 4.165504 3.308287 3.886505 5.093299 23 O 5.195341 5.115906 3.694456 4.533527 6.057746 6 7 8 9 10 6 H 0.000000 7 H 2.498357 0.000000 8 H 4.314121 5.018833 0.000000 9 C 3.496507 2.191787 3.527330 0.000000 10 H 4.170981 2.499636 4.196319 1.126743 0.000000 11 H 4.094936 2.515711 4.199356 1.125932 1.799597 12 C 3.997064 3.527331 2.191788 1.521893 2.171349 13 H 4.793456 4.196415 2.499589 2.171346 2.263760 14 H 4.724356 4.199260 2.515760 2.167002 2.887575 15 O 5.373766 4.517326 4.517501 3.465859 2.712241 16 C 3.444542 3.350619 4.243263 3.307878 3.049964 17 C 3.897948 4.243239 3.350563 3.605138 3.515545 18 H 2.870388 3.052813 4.812465 3.688531 3.572806 19 H 3.877703 4.812478 3.052606 4.219139 4.359622 20 C 5.093308 4.889547 3.534615 3.696067 3.339076 21 O 6.057750 5.924203 3.575336 4.431970 4.134499 22 C 4.509515 3.534558 4.889703 3.193823 2.449897 23 O 5.073220 3.575309 5.924419 3.588589 2.651761 11 12 13 14 15 11 H 0.000000 12 C 2.167000 0.000000 13 H 2.887484 1.126742 0.000000 14 H 2.252568 1.125933 1.799600 0.000000 15 O 4.408191 3.466016 2.712606 4.408439 0.000000 16 C 4.394946 3.605287 3.515866 4.728500 2.355882 17 C 4.728357 3.307862 3.050076 4.394955 2.355882 18 H 4.686781 4.219309 4.359952 5.308312 3.383682 19 H 5.308176 3.688407 3.572762 4.686662 3.383681 20 C 4.737675 3.193789 2.449978 4.162190 1.410472 21 O 5.370793 3.588425 2.651596 4.339601 2.241151 22 C 4.162137 3.696330 3.339554 4.737974 1.410473 23 O 4.339654 4.432332 4.135068 5.371207 2.241151 16 17 18 19 20 16 C 0.000000 17 C 1.350656 0.000000 18 H 1.090421 2.216717 0.000000 19 H 2.216718 1.090421 2.757783 0.000000 20 C 2.304201 1.495770 3.379168 2.268547 0.000000 21 O 3.506341 2.507827 4.566021 2.930360 1.217489 22 C 1.495769 2.304201 2.268547 3.379168 2.274460 23 O 2.507827 3.506341 2.930361 4.566021 3.405127 21 22 23 21 O 0.000000 22 C 3.405127 0.000000 23 O 4.446159 1.217489 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443081 0.7816591 0.6296276 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 460.0235188405 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) = -0.852064858726E-01 A.U. after 12 cycles Convg = 0.2498D-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=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.59D-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 0.000675207 0.000024195 0.000483296 2 6 0.002593360 0.000054978 0.001543858 3 6 0.002593439 -0.000055342 0.001543954 4 6 0.000675088 -0.000024420 0.000483206 5 1 0.000006714 -0.000003098 0.000011659 6 1 0.000006672 0.000003088 0.000011632 7 1 0.000343827 0.000015894 0.000205739 8 1 0.000343832 -0.000015938 0.000205732 9 6 0.001787705 -0.000007608 0.001096532 10 1 0.000147208 0.000016307 -0.000025561 11 1 0.000047345 -0.000005610 0.000131502 12 6 0.001787134 0.000007422 0.001096285 13 1 0.000147131 -0.000016407 -0.000025649 14 1 0.000047213 0.000005685 0.000131499 15 8 -0.000632958 0.000000016 -0.000058385 16 6 -0.002904523 0.000004919 -0.002222502 17 6 -0.002904289 -0.000004415 -0.002222253 18 1 -0.000304380 0.000002984 -0.000238671 19 1 -0.000304319 -0.000002926 -0.000238618 20 6 -0.001329059 -0.000001529 -0.000800000 21 8 -0.000746834 -0.000042131 -0.000156739 22 6 -0.001329080 0.000001723 -0.000800043 23 8 -0.000746432 0.000042213 -0.000156471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904523 RMS 0.000949736 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= -0.0000001508 Current lowest Hessian eigenvalue = 0.0000003206 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.83667 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379317 0.723811 -0.635373 2 6 0 1.772181 1.408387 0.348305 3 6 0 1.771867 -1.408595 0.348590 4 6 0 2.379172 -0.724353 -0.635216 5 1 0 2.880548 1.231814 -1.472630 6 1 0 2.880328 -1.232638 -1.472346 7 1 0 1.739337 -2.509985 0.346268 8 1 0 1.739874 2.509783 0.345748 9 6 0 1.134160 -0.760856 1.519989 10 1 0 0.072940 -1.130914 1.602560 11 1 0 1.664691 -1.126708 2.443085 12 6 0 1.134401 0.761027 1.519873 13 1 0 0.073307 1.131430 1.602511 14 1 0 1.665159 1.126855 2.442849 15 8 0 -2.038234 0.000143 0.314909 16 6 0 -0.531899 -0.675259 -1.365891 17 6 0 -0.531773 0.675208 -1.365913 18 1 0 0.036942 -1.378883 -1.974460 19 1 0 0.037199 1.378706 -1.974505 20 6 0 -1.480600 1.137281 -0.305810 21 8 0 -1.839147 2.223104 0.112072 22 6 0 -1.480822 -1.137120 -0.305782 23 8 0 -1.839591 -2.222862 0.112120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343458 0.000000 3 C 2.425765 2.816982 0.000000 4 C 1.448164 2.425764 1.343458 0.000000 5 H 1.100136 2.139032 3.393785 2.186145 0.000000 6 H 2.186145 3.393784 2.139032 1.100136 2.464452 7 H 3.439568 3.918510 1.101873 2.135692 4.314141 8 H 2.135692 1.101873 3.918509 3.439568 2.498168 9 C 2.898316 2.546670 1.482704 2.489235 3.997045 10 H 3.710488 3.302821 2.129765 3.239079 4.787686 11 H 3.662242 3.290345 2.116095 3.185641 4.730091 12 C 2.489234 1.482704 2.546669 2.898312 3.496533 13 H 3.239129 2.129768 3.302900 3.710574 4.164994 14 H 3.185579 2.116089 3.290260 3.662140 4.101117 15 O 4.576188 4.062454 4.062332 4.576145 5.376498 16 C 3.311531 3.548075 2.963876 3.001771 3.910642 17 C 3.001749 2.963831 3.548029 3.311538 3.459065 18 H 3.420702 4.021836 2.899553 2.776333 3.892772 19 H 2.776272 2.899395 4.021802 3.420730 2.891036 20 C 3.895963 3.328956 4.181897 4.297909 4.515531 21 O 4.538942 3.709617 5.126851 5.200015 5.076363 22 C 4.297949 4.182040 3.328946 3.895953 5.098522 23 O 5.200078 5.127050 3.709659 4.538942 6.060192 6 7 8 9 10 6 H 0.000000 7 H 2.498166 0.000000 8 H 4.314142 5.019768 0.000000 9 C 3.496534 2.191646 3.527436 0.000000 10 H 4.164952 2.501396 4.196775 1.126920 0.000000 11 H 4.101171 2.513100 4.198636 1.125796 1.800047 12 C 3.997041 3.527437 2.191646 1.521883 2.170939 13 H 4.787790 4.196868 2.501351 2.170936 2.262344 14 H 4.729968 4.198542 2.513146 2.167275 2.887693 15 O 5.376457 4.535611 4.535785 3.477848 2.719263 16 C 3.459089 3.384704 4.270264 3.333374 3.063519 17 C 3.910708 4.270240 3.384646 3.628504 3.526979 18 H 2.891082 3.092461 4.837878 3.714434 3.585785 19 H 3.892900 4.837890 3.092251 4.241762 4.369767 20 C 5.098531 4.908741 3.560862 3.711258 3.346650 21 O 6.060196 5.938226 3.598080 4.441487 4.138487 22 C 4.515487 3.560807 4.908897 3.211409 2.460890 23 O 5.076289 3.598053 5.938441 3.600383 2.659236 11 12 13 14 15 11 H 0.000000 12 C 2.167273 0.000000 13 H 2.887603 1.126920 0.000000 14 H 2.253563 1.125797 1.800050 0.000000 15 O 4.417078 3.478002 2.719620 4.417322 0.000000 16 C 4.420081 3.628651 3.527295 4.751966 2.355908 17 C 4.751823 3.333356 3.063625 4.420086 2.355908 18 H 4.714644 4.241933 4.370093 5.333145 3.383678 19 H 5.333005 3.714305 3.585735 4.714520 3.383678 20 C 4.751307 3.211373 2.460965 4.177443 1.410436 21 O 5.378824 3.600218 2.659069 4.349075 2.241056 22 C 4.177395 3.711518 3.347121 4.751605 1.410437 23 O 4.349131 4.441845 4.139048 5.379236 2.241057 16 17 18 19 20 16 C 0.000000 17 C 1.350467 0.000000 18 H 1.090423 2.216542 0.000000 19 H 2.216542 1.090423 2.757589 0.000000 20 C 2.304150 1.495862 3.379113 2.268600 0.000000 21 O 3.506249 2.507917 4.565921 2.930441 1.217454 22 C 1.495861 2.304150 2.268599 3.379113 2.274401 23 O 2.507917 3.506249 2.930442 4.565921 3.405011 21 22 23 21 O 0.000000 22 C 3.405012 0.000000 23 O 4.445966 1.217453 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415337 0.7759048 0.6267191 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 459.4417669142 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) = -0.858231465370E-01 A.U. after 12 cycles Convg = 0.2393D-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=3.69D-02 Max=3.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.68D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.84D-04 Max=7.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.08D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.98D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.01D-06 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.32D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.07 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 0.000735469 0.000018729 0.000506855 2 6 0.002352878 0.000038121 0.001389838 3 6 0.002352974 -0.000038454 0.001389932 4 6 0.000735401 -0.000018939 0.000506800 5 1 0.000018966 -0.000002642 0.000018107 6 1 0.000018938 0.000002632 0.000018089 7 1 0.000303401 0.000014488 0.000179714 8 1 0.000303401 -0.000014526 0.000179706 9 6 0.001682333 -0.000006326 0.001018084 10 1 0.000139518 0.000014033 -0.000013864 11 1 0.000054686 -0.000005127 0.000118233 12 6 0.001681877 0.000006137 0.001017886 13 1 0.000139455 -0.000014118 -0.000013933 14 1 0.000054582 0.000005185 0.000118230 15 8 -0.000569529 0.000000016 -0.000034446 16 6 -0.002751399 0.000001992 -0.002076046 17 6 -0.002751199 -0.000001520 -0.002075839 18 1 -0.000297675 0.000003329 -0.000228392 19 1 -0.000297623 -0.000003272 -0.000228350 20 6 -0.001238671 -0.000002340 -0.000734390 21 8 -0.000714727 -0.000039029 -0.000161016 22 6 -0.001238689 0.000002520 -0.000734423 23 8 -0.000714365 0.000039111 -0.000160776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751399 RMS 0.000886123 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.10200 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383494 0.723845 -0.632687 2 6 0 1.784229 1.408564 0.355518 3 6 0 1.783916 -1.408773 0.355804 4 6 0 2.383349 -0.724387 -0.632530 5 1 0 2.882295 1.231706 -1.471471 6 1 0 2.882074 -1.232531 -1.471189 7 1 0 1.757537 -2.510315 0.357139 8 1 0 1.758075 2.510111 0.356619 9 6 0 1.142968 -0.760852 1.525255 10 1 0 0.080900 -1.130262 1.601875 11 1 0 1.668714 -1.127169 2.450749 12 6 0 1.143206 0.761022 1.525138 13 1 0 0.081263 1.130774 1.601823 14 1 0 1.669177 1.127319 2.450513 15 8 0 -2.040462 0.000143 0.314898 16 6 0 -0.546333 -0.675174 -1.376833 17 6 0 -0.546206 0.675125 -1.376854 18 1 0 0.018634 -1.378827 -1.988964 19 1 0 0.018894 1.378653 -1.989006 20 6 0 -1.487064 1.137251 -0.309574 21 8 0 -1.841993 2.223012 0.111448 22 6 0 -1.487286 -1.137089 -0.309546 23 8 0 -1.842435 -2.222769 0.111497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343320 0.000000 3 C 2.425833 2.817337 0.000000 4 C 1.448232 2.425833 1.343320 0.000000 5 H 1.100130 2.138906 3.393745 2.186109 0.000000 6 H 2.186109 3.393745 2.138906 1.100130 2.464238 7 H 3.439675 3.918970 1.101858 2.135562 4.314119 8 H 2.135562 1.101858 3.918970 3.439675 2.498020 9 C 2.898266 2.546736 1.482643 2.489159 3.996989 10 H 3.705795 3.301571 2.128502 3.233971 4.782485 11 H 3.666707 3.291394 2.116923 3.190540 4.735070 12 C 2.489157 1.482643 2.546735 2.898263 3.496519 13 H 3.234021 2.128505 3.301649 3.705881 4.159460 14 H 3.190480 2.116917 3.291312 3.666608 4.106643 15 O 4.581818 4.075974 4.075854 4.581776 5.379722 16 C 3.330900 3.574147 2.995039 3.023152 3.924365 17 C 3.023128 2.994991 3.574102 3.330907 3.474674 18 H 3.442859 4.047650 2.935141 2.803583 3.909378 19 H 2.803518 2.934978 4.047615 3.442884 2.913503 20 C 3.905961 3.349227 4.198127 4.306982 4.522193 21 O 4.544885 3.724565 5.137780 5.205207 5.080081 22 C 4.307022 4.198270 3.349218 3.905951 5.104361 23 O 5.205269 5.137979 3.724607 4.544884 6.063190 6 7 8 9 10 6 H 0.000000 7 H 2.498019 0.000000 8 H 4.314120 5.020426 0.000000 9 C 3.496520 2.191532 3.527501 0.000000 10 H 4.159417 2.503003 4.197129 1.127085 0.000000 11 H 4.106695 2.510813 4.197996 1.125671 1.800486 12 C 3.996985 3.527502 2.191532 1.521874 2.170562 13 H 4.782588 4.197220 2.502958 2.170559 2.261036 14 H 4.734951 4.197905 2.510858 2.167531 2.887817 15 O 5.379680 4.552910 4.553083 3.489743 2.726592 16 C 3.474698 3.417927 4.296649 3.359047 3.077861 17 C 3.924431 4.296626 3.417866 3.652064 3.539140 18 H 2.913551 3.131813 4.863255 3.741090 3.599970 19 H 3.909503 4.863266 3.131598 4.265097 4.380973 20 C 5.104369 4.927137 3.586012 3.726454 3.354663 21 O 6.063194 5.951585 3.619810 4.451099 4.142866 22 C 4.522149 3.585958 4.927292 3.228975 2.472404 23 O 5.080005 3.619782 5.951799 3.612277 2.667212 11 12 13 14 15 11 H 0.000000 12 C 2.167528 0.000000 13 H 2.887729 1.127085 0.000000 14 H 2.254488 1.125672 1.800488 0.000000 15 O 4.426136 3.489894 2.726943 4.426376 0.000000 16 C 4.445348 3.652210 3.539451 4.775567 2.355935 17 C 4.775424 3.359025 3.077961 4.445350 2.355934 18 H 4.743115 4.265270 4.381297 5.358546 3.383669 19 H 5.358402 3.740957 3.599915 4.742988 3.383669 20 C 4.765072 3.228937 2.472474 4.192855 1.410400 21 O 5.387124 3.612112 2.667043 4.358909 2.240966 22 C 4.192811 3.726712 3.355127 4.765368 1.410401 23 O 4.358969 4.451455 4.143421 5.387533 2.240966 16 17 18 19 20 16 C 0.000000 17 C 1.350299 0.000000 18 H 1.090422 2.216403 0.000000 19 H 2.216403 1.090422 2.757480 0.000000 20 C 2.304105 1.495948 3.379072 2.268630 0.000000 21 O 3.506165 2.507999 4.565841 2.930486 1.217420 22 C 1.495948 2.304105 2.268629 3.379072 2.274340 23 O 2.507999 3.506165 2.930487 4.565841 3.404897 21 22 23 21 O 0.000000 22 C 3.404898 0.000000 23 O 4.445781 1.217419 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388429 0.7701474 0.6237662 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 458.8596830572 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) = -0.863985637521E-01 A.U. after 11 cycles Convg = 0.9601D-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=3.69D-02 Max=3.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.62D-03 Max=4.11D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.73D-04 Max=7.85D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.00D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.31D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.47D-08 Max=1.23D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.01 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 0.000791834 0.000013846 0.000526052 2 6 0.002134242 0.000025928 0.001251365 3 6 0.002134345 -0.000026232 0.001251454 4 6 0.000791812 -0.000014042 0.000526029 5 1 0.000030786 -0.000002219 0.000023922 6 1 0.000030770 0.000002209 0.000023911 7 1 0.000267139 0.000012615 0.000156717 8 1 0.000267132 -0.000012648 0.000156709 9 6 0.001573439 -0.000005198 0.000939917 10 1 0.000131246 0.000011963 -0.000004645 11 1 0.000059375 -0.000004584 0.000106193 12 6 0.001573080 0.000005011 0.000939760 13 1 0.000131195 -0.000012033 -0.000004697 14 1 0.000059296 0.000004628 0.000106190 15 8 -0.000500827 0.000000011 -0.000004773 16 6 -0.002613545 -0.000000468 -0.001944775 17 6 -0.002613389 0.000000911 -0.001944617 18 1 -0.000290642 0.000003898 -0.000217810 19 1 -0.000290601 -0.000003843 -0.000217778 20 6 -0.001155220 -0.000003115 -0.000674818 21 8 -0.000678276 -0.000035862 -0.000159841 22 6 -0.001155234 0.000003284 -0.000674838 23 8 -0.000677958 0.000035942 -0.000159627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613545 RMS 0.000828130 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.36733 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388258 0.723869 -0.629691 2 6 0 1.795926 1.408691 0.362454 3 6 0 1.795613 -1.408902 0.362741 4 6 0 2.388112 -0.724413 -0.629535 5 1 0 2.884925 1.231607 -1.469807 6 1 0 2.884702 -1.232433 -1.469526 7 1 0 1.774677 -2.510537 0.367274 8 1 0 1.775214 2.510331 0.366753 9 6 0 1.151752 -0.760849 1.530444 10 1 0 0.088945 -1.129668 1.601679 11 1 0 1.673196 -1.127590 2.458064 12 6 0 1.151988 0.761018 1.530326 13 1 0 0.089304 1.130175 1.601624 14 1 0 1.673655 1.127743 2.457828 15 8 0 -2.042545 0.000143 0.315028 16 6 0 -0.561012 -0.675097 -1.387814 17 6 0 -0.560884 0.675051 -1.387833 18 1 0 -0.000412 -1.378809 -2.003874 19 1 0 -0.000150 1.378639 -2.003914 20 6 0 -1.493520 1.137220 -0.313267 21 8 0 -1.844871 2.222925 0.110795 22 6 0 -1.493742 -1.137058 -0.313240 23 8 0 -1.845312 -2.222683 0.110845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343202 0.000000 3 C 2.425873 2.817594 0.000000 4 C 1.448281 2.425873 1.343202 0.000000 5 H 1.100123 2.138798 3.393689 2.186068 0.000000 6 H 2.186068 3.393688 2.138798 1.100123 2.464040 7 H 3.439738 3.919289 1.101843 2.135455 4.314065 8 H 2.135456 1.101843 3.919288 3.439738 2.497908 9 C 2.898192 2.546776 1.482586 2.489060 3.996909 10 H 3.701547 3.300414 2.127359 3.229353 4.777777 11 H 3.670619 3.292319 2.117664 3.194827 4.739438 12 C 2.489060 1.482586 2.546775 2.898190 3.496473 13 H 3.229403 2.127363 3.300490 3.701633 4.154452 14 H 3.194769 2.117658 3.292238 3.670523 4.111482 15 O 4.587841 4.089024 4.088905 4.587799 5.383502 16 C 3.351127 3.600107 3.025986 3.045448 3.939127 17 C 3.045423 3.025936 3.600063 3.351133 3.491428 18 H 3.466321 4.073880 2.971108 2.832330 3.927425 19 H 2.832262 2.970942 4.073844 3.466344 2.937778 20 C 3.916527 3.369088 4.214039 4.316570 4.529599 21 O 4.551359 3.739213 5.148473 5.210857 5.084484 22 C 4.316609 4.214181 3.369081 3.916518 5.110865 23 O 5.210919 5.148670 3.739254 4.551357 6.066771 6 7 8 9 10 6 H 0.000000 7 H 2.497907 0.000000 8 H 4.314066 5.020868 0.000000 9 C 3.496473 2.191440 3.527535 0.000000 10 H 4.154410 2.504446 4.197396 1.127236 0.000000 11 H 4.111532 2.508833 4.197435 1.125559 1.800903 12 C 3.996905 3.527535 2.191440 1.521867 2.170218 13 H 4.777879 4.197485 2.504402 2.170215 2.259843 14 H 4.739322 4.197345 2.508877 2.167765 2.887941 15 O 5.383460 4.569182 4.569354 3.501410 2.734080 16 C 3.491454 3.450306 4.322430 3.384840 3.092918 17 C 3.939192 4.322408 3.450243 3.675768 3.551967 18 H 2.937829 3.170819 4.888571 3.768390 3.615255 19 H 3.927549 4.888581 3.170600 4.289053 4.393159 20 C 5.110873 4.944732 3.610053 3.741577 3.363034 21 O 6.066776 5.964274 3.640484 4.460724 4.147560 22 C 4.529555 3.610001 4.944887 3.246435 2.484324 23 O 5.084408 3.640458 5.964487 3.624169 2.675558 11 12 13 14 15 11 H 0.000000 12 C 2.167763 0.000000 13 H 2.887855 1.127235 0.000000 14 H 2.255333 1.125559 1.800906 0.000000 15 O 4.435213 3.501560 2.734425 4.435450 0.000000 16 C 4.470706 3.675913 3.552275 4.799264 2.355962 17 C 4.799120 3.384815 3.093014 4.470706 2.355962 18 H 4.772103 4.289226 4.393480 5.384431 3.383655 19 H 5.384284 3.768253 3.615196 4.771972 3.383655 20 C 4.778884 3.246395 2.484389 4.208332 1.410364 21 O 5.395592 3.624004 2.675389 4.368983 2.240881 22 C 4.208291 3.741833 3.363492 4.779178 1.410365 23 O 4.369046 4.461076 4.148109 5.395999 2.240881 16 17 18 19 20 16 C 0.000000 17 C 1.350148 0.000000 18 H 1.090419 2.216298 0.000000 19 H 2.216298 1.090419 2.757448 0.000000 20 C 2.304065 1.496029 3.379042 2.268640 0.000000 21 O 3.506088 2.508072 4.565780 2.930497 1.217387 22 C 1.496029 2.304065 2.268639 3.379042 2.274278 23 O 2.508072 3.506088 2.930498 4.565780 3.404787 21 22 23 21 O 0.000000 22 C 3.404788 0.000000 23 O 4.445608 1.217387 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362362 0.7644020 0.6207767 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 458.2786102822 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) = -0.869366119629E-01 A.U. after 11 cycles Convg = 0.8958D-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=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.63D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.01D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.96D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.30D-07 Max=1.18D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.63D-09 Max=1.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.95 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 0.000843112 0.000009591 0.000541121 2 6 0.001936912 0.000017361 0.001127618 3 6 0.001937029 -0.000017637 0.001127707 4 6 0.000843115 -0.000009779 0.000541114 5 1 0.000041934 -0.000001832 0.000029094 6 1 0.000041926 0.000001821 0.000029087 7 1 0.000234904 0.000010542 0.000136570 8 1 0.000234894 -0.000010570 0.000136560 9 6 0.001463265 -0.000004240 0.000863116 10 1 0.000122649 0.000010107 0.000002280 11 1 0.000061739 -0.000004006 0.000095309 12 6 0.001462985 0.000004060 0.000862996 13 1 0.000122608 -0.000010166 0.000002241 14 1 0.000061680 0.000004039 0.000095307 15 8 -0.000429320 0.000000011 0.000027775 16 6 -0.002489487 -0.000002561 -0.001826900 17 6 -0.002489352 0.000002976 -0.001826770 18 1 -0.000283464 0.000004646 -0.000207182 19 1 -0.000283430 -0.000004593 -0.000207159 20 6 -0.001078192 -0.000003848 -0.000620772 21 8 -0.000638791 -0.000032863 -0.000154259 22 6 -0.001078198 0.000004001 -0.000620782 23 8 -0.000638518 0.000032940 -0.000154073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489487 RMS 0.000775508 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.63266 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393624 0.723885 -0.626390 2 6 0 1.807266 1.408780 0.369112 3 6 0 1.806954 -1.408993 0.369399 4 6 0 2.393478 -0.724430 -0.626234 5 1 0 2.888485 1.231516 -1.467627 6 1 0 2.888262 -1.232343 -1.467346 7 1 0 1.790766 -2.510676 0.376692 8 1 0 1.791302 2.510468 0.376170 9 6 0 1.160444 -0.760847 1.535517 10 1 0 0.096994 -1.129131 1.601890 11 1 0 1.678023 -1.127967 2.465029 12 6 0 1.160679 0.761015 1.535398 13 1 0 0.097350 1.129635 1.601833 14 1 0 1.678478 1.128122 2.464793 15 8 0 -2.044439 0.000143 0.315325 16 6 0 -0.575942 -0.675028 -1.398837 17 6 0 -0.575813 0.674985 -1.398856 18 1 0 -0.020159 -1.378825 -2.019142 19 1 0 -0.019895 1.378658 -2.019180 20 6 0 -1.499957 1.137190 -0.316887 21 8 0 -1.847753 2.222845 0.110134 22 6 0 -1.500179 -1.137026 -0.316860 23 8 0 -1.848193 -2.222602 0.110185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343101 0.000000 3 C 2.425890 2.817773 0.000000 4 C 1.448315 2.425890 1.343101 0.000000 5 H 1.100116 2.138706 3.393620 2.186024 0.000000 6 H 2.186024 3.393620 2.138706 1.100116 2.463859 7 H 3.439767 3.919498 1.101826 2.135368 4.313989 8 H 2.135368 1.101826 3.919498 3.439767 2.497822 9 C 2.898103 2.546794 1.482532 2.488949 3.996812 10 H 3.697758 3.299359 2.126340 3.225238 4.773574 11 H 3.674005 3.293123 2.118316 3.198534 4.743222 12 C 2.488948 1.482532 2.546794 2.898101 3.496405 13 H 3.225288 2.126344 3.299435 3.697843 4.149988 14 H 3.198477 2.118310 3.293044 3.673911 4.115669 15 O 4.594239 4.101558 4.101440 4.594197 5.387850 16 C 3.372233 3.625959 3.056723 3.068682 3.954983 17 C 3.068656 3.056670 3.625916 3.372239 3.509390 18 H 3.491059 4.100485 3.007387 2.862529 3.946930 19 H 2.862458 3.007218 4.100449 3.491081 2.963871 20 C 3.927669 3.388522 4.229621 4.326680 4.537788 21 O 4.558358 3.753523 5.158909 5.216963 5.089598 22 C 4.326719 4.229761 3.388517 3.927660 5.118069 23 O 5.217024 5.159105 3.753565 4.558355 6.070958 6 7 8 9 10 6 H 0.000000 7 H 2.497821 0.000000 8 H 4.313989 5.021144 0.000000 9 C 3.496405 2.191365 3.527544 0.000000 10 H 4.149945 2.505721 4.197589 1.127370 0.000000 11 H 4.115719 2.507138 4.196948 1.125459 1.801294 12 C 3.996810 3.527544 2.191365 1.521861 2.169908 13 H 4.773676 4.197676 2.505678 2.169904 2.258766 14 H 4.743110 4.196859 2.507181 2.167976 2.888059 15 O 5.387808 4.584405 4.584576 3.512726 2.741577 16 C 3.509417 3.481869 4.347629 3.410694 3.108604 17 C 3.955048 4.347608 3.481803 3.699560 3.565387 18 H 2.963925 3.209448 4.913808 3.796225 3.631521 19 H 3.947052 4.913819 3.209226 4.313531 4.406225 20 C 5.118077 4.961536 3.632989 3.756551 3.371672 21 O 6.070964 5.976294 3.660085 4.470277 4.152484 22 C 4.537744 3.632939 4.961688 3.263698 2.496523 23 O 5.089521 3.660059 5.976506 3.635958 2.684141 11 12 13 14 15 11 H 0.000000 12 C 2.167973 0.000000 13 H 2.887975 1.127370 0.000000 14 H 2.256090 1.125459 1.801296 0.000000 15 O 4.444162 3.512874 2.741918 4.444396 0.000000 16 C 4.496106 3.699704 3.565691 4.823007 2.355991 17 C 4.822864 3.410668 3.108696 4.496104 2.355990 18 H 4.801514 4.313705 4.406545 5.410714 3.383637 19 H 5.410566 3.796086 3.631459 4.801381 3.383637 20 C 4.792656 3.263657 2.496585 4.223776 1.410329 21 O 5.404125 3.635793 2.683971 4.379171 2.240802 22 C 4.223737 3.756805 3.372126 4.792948 1.410330 23 O 4.379236 4.470628 4.153028 5.404530 2.240802 16 17 18 19 20 16 C 0.000000 17 C 1.350012 0.000000 18 H 1.090414 2.216222 0.000000 19 H 2.216222 1.090414 2.757483 0.000000 20 C 2.304030 1.496106 3.379024 2.268632 0.000000 21 O 3.506019 2.508138 4.565736 2.930477 1.217356 22 C 1.496105 2.304029 2.268632 3.379024 2.274216 23 O 2.508138 3.506018 2.930478 4.565736 3.404682 21 22 23 21 O 0.000000 22 C 3.404683 0.000000 23 O 4.445448 1.217356 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337141 0.7586842 0.6177594 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 457.6999912737 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) = -0.874409586540E-01 A.U. after 11 cycles Convg = 0.8579D-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=2.52D-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=3.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=4.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.53D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.57D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=6.00D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.90D-07 Max=9.92D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.29D-07 Max=1.17D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.16D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.91 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 0.000888246 0.000006008 0.000552347 2 6 0.001760206 0.000011519 0.001017697 3 6 0.001760328 -0.000011769 0.001017783 4 6 0.000888272 -0.000006187 0.000552355 5 1 0.000052213 -0.000001487 0.000033643 6 1 0.000052211 0.000001476 0.000033640 7 1 0.000206548 0.000008483 0.000119082 8 1 0.000206536 -0.000008508 0.000119071 9 6 0.001353805 -0.000003446 0.000788652 10 1 0.000113951 0.000008474 0.000007132 11 1 0.000062114 -0.000003423 0.000085512 12 6 0.001353588 0.000003273 0.000788561 13 1 0.000113919 -0.000008523 0.000007105 14 1 0.000062071 0.000003448 0.000085510 15 8 -0.000357127 0.000000008 0.000060904 16 6 -0.002377811 -0.000004353 -0.001720799 17 6 -0.002377703 0.000004744 -0.001720698 18 1 -0.000276271 0.000005524 -0.000196695 19 1 -0.000276245 -0.000005473 -0.000196678 20 6 -0.001007190 -0.000004520 -0.000571880 21 8 -0.000597350 -0.000030181 -0.000145262 22 6 -0.001007192 0.000004664 -0.000571882 23 8 -0.000597119 0.000030251 -0.000145101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377811 RMS 0.000727984 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.89798 # 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 2.399592 0.723895 -0.622793 2 6 0 1.818249 1.408839 0.375494 3 6 0 1.817937 -1.409054 0.375781 4 6 0 2.399447 -0.724441 -0.622637 5 1 0 2.893003 1.231432 -1.464929 6 1 0 2.892781 -1.232260 -1.464648 7 1 0 1.805836 -2.510754 0.385429 8 1 0 1.806371 2.510544 0.384906 9 6 0 1.168979 -0.760845 1.540439 10 1 0 0.104974 -1.128653 1.602417 11 1 0 1.683073 -1.128300 2.471646 12 6 0 1.169213 0.761012 1.540320 13 1 0 0.105328 1.129153 1.602358 14 1 0 1.683526 1.128457 2.471411 15 8 0 -2.046107 0.000143 0.315811 16 6 0 -0.591125 -0.674966 -1.409903 17 6 0 -0.590996 0.674925 -1.409921 18 1 0 -0.040565 -1.378869 -2.034717 19 1 0 -0.040299 1.378705 -2.034754 20 6 0 -1.506364 1.137160 -0.320431 21 8 0 -1.850612 2.222772 0.109482 22 6 0 -1.506586 -1.136995 -0.320403 23 8 0 -1.851051 -2.222529 0.109533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343014 0.000000 3 C 2.425890 2.817893 0.000000 4 C 1.448336 2.425890 1.343014 0.000000 5 H 1.100109 2.138627 3.393545 2.185977 0.000000 6 H 2.185977 3.393544 2.138627 1.100109 2.463692 7 H 3.439769 3.919626 1.101809 2.135295 4.313898 8 H 2.135295 1.101809 3.919626 3.439769 2.497756 9 C 2.898005 2.546798 1.482481 2.488830 3.996707 10 H 3.694424 3.298412 2.125442 3.221624 4.769877 11 H 3.676898 3.293812 2.118881 3.201699 4.746460 12 C 2.488829 1.482481 2.546797 2.898004 3.496322 13 H 3.221674 2.125446 3.298487 3.694509 4.146064 14 H 3.201643 2.118875 3.293734 3.676806 4.119248 15 O 4.600982 4.113543 4.113426 4.600941 5.392765 16 C 3.394222 3.651708 3.087254 3.092856 3.971969 17 C 3.092828 3.087199 3.651665 3.394229 3.528594 18 H 3.517031 4.127423 3.043919 2.894115 3.967890 19 H 2.894041 3.043748 4.127386 3.517052 2.991764 20 C 3.939379 3.407517 4.244867 4.337309 4.546779 21 O 4.565862 3.767465 5.169074 5.223511 5.095430 22 C 4.337347 4.245006 3.407513 3.939371 5.125990 23 O 5.223570 5.169268 3.767506 4.565859 6.075757 6 7 8 9 10 6 H 0.000000 7 H 2.497755 0.000000 8 H 4.313898 5.021299 0.000000 9 C 3.496323 2.191305 3.527537 0.000000 10 H 4.146021 2.506830 4.197719 1.127489 0.000000 11 H 4.119297 2.505704 4.196531 1.125372 1.801653 12 C 3.996705 3.527536 2.191305 1.521856 2.169630 13 H 4.769978 4.197806 2.506787 2.169627 2.257806 14 H 4.746349 4.196443 2.505745 2.168162 2.888169 15 O 5.392724 4.598578 4.598748 3.523577 2.748943 16 C 3.528623 3.512657 4.372277 3.436548 3.124813 17 C 3.972033 4.372257 3.512588 3.723382 3.579308 18 H 2.991821 3.247686 4.938956 3.824486 3.648634 19 H 3.968011 4.938967 3.247461 4.338436 4.420063 20 C 5.125998 4.977568 3.654846 3.771302 3.380483 21 O 6.075764 5.987657 3.678614 4.479681 4.157550 22 C 4.546735 3.654799 4.977720 3.280682 2.508871 23 O 5.095353 3.678588 5.987867 3.647546 2.692824 11 12 13 14 15 11 H 0.000000 12 C 2.168160 0.000000 13 H 2.888085 1.127488 0.000000 14 H 2.256756 1.125372 1.801655 0.000000 15 O 4.452841 3.523724 2.749280 4.453073 0.000000 16 C 4.521494 3.723525 3.579610 4.846747 2.356020 17 C 4.846604 3.436520 3.124903 4.521490 2.356020 18 H 4.831254 4.338610 4.420382 5.437311 3.383616 19 H 5.437161 3.824345 3.648571 4.831119 3.383616 20 C 4.806299 3.280640 2.508931 4.239086 1.410295 21 O 5.412618 3.647381 2.692654 4.389347 2.240730 22 C 4.239049 3.771554 3.380933 4.806590 1.410296 23 O 4.389413 4.480029 4.158091 5.413021 2.240730 16 17 18 19 20 16 C 0.000000 17 C 1.349890 0.000000 18 H 1.090408 2.216171 0.000000 19 H 2.216171 1.090408 2.757574 0.000000 20 C 2.303998 1.496178 3.379015 2.268611 0.000000 21 O 3.505955 2.508197 4.565707 2.930432 1.217327 22 C 1.496178 2.303998 2.268611 3.379015 2.274155 23 O 2.508196 3.505955 2.930432 4.565707 3.404583 21 22 23 21 O 0.000000 22 C 3.404584 0.000000 23 O 4.445301 1.217327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312770 0.7530092 0.6147234 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 457.1253189634 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) = -0.879150330499E-01 A.U. after 11 cycles Convg = 0.8163D-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=2.52D-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=3.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.48D-03 Max=4.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.22D-06 Max=5.97D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.83D-07 Max=9.69D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.27D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.87 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 0.000926462 0.000003121 0.000560072 2 6 0.001603154 0.000007632 0.000920589 3 6 0.001603275 -0.000007858 0.000920671 4 6 0.000926505 -0.000003295 0.000560092 5 1 0.000061443 -0.000001188 0.000037592 6 1 0.000061445 0.000001176 0.000037592 7 1 0.000181855 0.000006594 0.000104031 8 1 0.000181841 -0.000006615 0.000104021 9 6 0.001246785 -0.000002817 0.000717336 10 1 0.000105337 0.000007065 0.000010153 11 1 0.000060829 -0.000002856 0.000076740 12 6 0.001246620 0.000002654 0.000717268 13 1 0.000105312 -0.000007106 0.000010136 14 1 0.000060800 0.000002873 0.000076738 15 8 -0.000286026 0.000000003 0.000092785 16 6 -0.002277139 -0.000005896 -0.001624983 17 6 -0.002277057 0.000006267 -0.001624908 18 1 -0.000269151 0.000006479 -0.000186474 19 1 -0.000269131 -0.000006430 -0.000186463 20 6 -0.000941829 -0.000005147 -0.000527758 21 8 -0.000554848 -0.000027885 -0.000133807 22 6 -0.000941827 0.000005281 -0.000527753 23 8 -0.000554656 0.000027950 -0.000133669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277139 RMS 0.000685225 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.16331 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406152 0.723899 -0.618915 2 6 0 1.828883 1.408877 0.381610 3 6 0 1.828572 -1.409092 0.381898 4 6 0 2.406007 -0.724447 -0.618758 5 1 0 2.898485 1.231355 -1.461722 6 1 0 2.898263 -1.232184 -1.461440 7 1 0 1.819938 -2.510790 0.393527 8 1 0 1.820472 2.510578 0.393003 9 6 0 1.177300 -0.760843 1.545180 10 1 0 0.112816 -1.128231 1.603163 11 1 0 1.688226 -1.128587 2.477923 12 6 0 1.177533 0.761009 1.545060 13 1 0 0.113168 1.128728 1.603103 14 1 0 1.688677 1.128746 2.477688 15 8 0 -2.047519 0.000143 0.316496 16 6 0 -0.606559 -0.674909 -1.421005 17 6 0 -0.606429 0.674871 -1.421023 18 1 0 -0.061581 -1.378935 -2.050547 19 1 0 -0.061314 1.378775 -2.050583 20 6 0 -1.512729 1.137130 -0.323895 21 8 0 -1.853422 2.222706 0.108855 22 6 0 -1.512951 -1.136964 -0.323867 23 8 0 -1.853860 -2.222463 0.108907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342939 0.000000 3 C 2.425877 2.817969 0.000000 4 C 1.448346 2.425876 1.342939 0.000000 5 H 1.100103 2.138558 3.393466 2.185928 0.000000 6 H 2.185928 3.393465 2.138558 1.100103 2.463539 7 H 3.439753 3.919695 1.101793 2.135233 4.313799 8 H 2.135233 1.101793 3.919695 3.439752 2.497704 9 C 2.897904 2.546790 1.482433 2.488709 3.996597 10 H 3.691532 3.297574 2.124662 3.218493 4.766667 11 H 3.679339 3.294395 2.119364 3.204368 4.749195 12 C 2.488709 1.482433 2.546790 2.897902 3.496232 13 H 3.218544 2.124666 3.297648 3.691617 4.142665 14 H 3.204313 2.119358 3.294318 3.679248 4.122270 15 O 4.608037 4.124956 4.124840 4.607996 5.398231 16 C 3.417081 3.677358 3.117586 3.117949 3.990092 17 C 3.117920 3.117530 3.677316 3.417087 3.549049 18 H 3.544177 4.154652 3.080646 2.927006 3.990278 19 H 2.926931 3.080472 4.154616 3.544197 3.021407 20 C 3.951636 3.426070 4.259775 4.348437 4.556571 21 O 4.573843 3.781016 5.178957 5.230475 5.101971 22 C 4.348475 4.259913 3.426067 3.951628 5.134629 23 O 5.230533 5.179149 3.781058 4.573840 6.081160 6 7 8 9 10 6 H 0.000000 7 H 2.497703 0.000000 8 H 4.313799 5.021368 0.000000 9 C 3.496232 2.191256 3.527518 0.000000 10 H 4.142621 2.507779 4.197798 1.127591 0.000000 11 H 4.122318 2.504504 4.196178 1.125297 1.801978 12 C 3.996595 3.527517 2.191256 1.521852 2.169384 13 H 4.766769 4.197884 2.507736 2.169381 2.256959 14 H 4.749086 4.196090 2.504545 2.168323 2.888266 15 O 5.398190 4.611718 4.611886 3.533868 2.756046 16 C 3.549079 3.542721 4.396412 3.462339 3.141431 17 C 3.990157 4.396394 3.542649 3.747175 3.593632 18 H 3.021466 3.285530 4.964008 3.853066 3.666451 19 H 3.990399 4.964020 3.285302 4.363672 4.434552 20 C 5.134638 4.992864 3.675668 3.785763 3.389367 21 O 6.081168 5.998383 3.696094 4.488861 4.162671 22 C 4.556528 3.675623 4.993013 3.297310 2.521238 23 O 5.101893 3.696070 5.998592 3.658844 2.701473 11 12 13 14 15 11 H 0.000000 12 C 2.168321 0.000000 13 H 2.888182 1.127590 0.000000 14 H 2.257333 1.125297 1.801980 0.000000 15 O 4.461121 3.534013 2.756379 4.461352 0.000000 16 C 4.546813 3.747317 3.593931 4.870430 2.356051 17 C 4.870286 3.462310 3.141519 4.546808 2.356050 18 H 4.861229 4.363846 4.434870 5.464136 3.383593 19 H 5.463984 3.852924 3.666386 4.861093 3.383593 20 C 4.819728 3.297267 2.521296 4.254168 1.410263 21 O 5.420971 3.658679 2.701303 4.399385 2.240664 22 C 4.254132 3.786013 3.389814 4.820019 1.410264 23 O 4.399452 4.489207 4.163208 5.421374 2.240664 16 17 18 19 20 16 C 0.000000 17 C 1.349780 0.000000 18 H 1.090402 2.216140 0.000000 19 H 2.216140 1.090402 2.757709 0.000000 20 C 2.303971 1.496247 3.379015 2.268579 0.000000 21 O 3.505897 2.508249 4.565690 2.930366 1.217300 22 C 1.496247 2.303971 2.268579 3.379015 2.274095 23 O 2.508249 3.505897 2.930366 4.565690 3.404490 21 22 23 21 O 0.000000 22 C 3.404491 0.000000 23 O 4.445169 1.217300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289252 0.7473915 0.6116780 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 456.5560695337 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) = -0.883619788660E-01 A.U. after 11 cycles Convg = 0.7446D-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=2.52D-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=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=4.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.59D-05 Max=2.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=5.92D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.76D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.26D-07 Max=1.15D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.37D-08 Max=1.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957256 0.000000915 0.000564634 2 6 0.001464448 0.000005086 0.000835155 3 6 0.001464568 -0.000005294 0.000835235 4 6 0.000957309 -0.000001083 0.000564660 5 1 0.000069502 -0.000000940 0.000040975 6 1 0.000069506 0.000000927 0.000040975 7 1 0.000160556 0.000004966 0.000091178 8 1 0.000160542 -0.000004985 0.000091168 9 6 0.001143595 -0.000002332 0.000649790 10 1 0.000096954 0.000005871 0.000011607 11 1 0.000058215 -0.000002324 0.000068920 12 6 0.001143473 0.000002178 0.000649742 13 1 0.000096934 -0.000005905 0.000011597 14 1 0.000058195 0.000002336 0.000068919 15 8 -0.000217461 0.000000000 0.000122061 16 6 -0.002186057 -0.000007226 -0.001538015 17 6 -0.002185994 0.000007579 -0.001537961 18 1 -0.000262138 0.000007460 -0.000176594 19 1 -0.000262124 -0.000007413 -0.000176587 20 6 -0.000881701 -0.000005720 -0.000488039 21 8 -0.000512018 -0.000026009 -0.000120752 22 6 -0.000881698 0.000005844 -0.000488032 23 8 -0.000511861 0.000026066 -0.000120636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186057 RMS 0.000646819 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 7.42863 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413278 0.723899 -0.614774 2 6 0 1.839180 1.408898 0.387472 3 6 0 1.838870 -1.409115 0.387761 4 6 0 2.413133 -0.724448 -0.614617 5 1 0 2.904910 1.231285 -1.458023 6 1 0 2.904689 -1.232114 -1.457742 7 1 0 1.833139 -2.510796 0.401038 8 1 0 1.833672 2.510583 0.400513 9 6 0 1.185356 -0.760842 1.549714 10 1 0 0.120460 -1.127862 1.604029 11 1 0 1.693368 -1.128832 2.483875 12 6 0 1.185588 0.761006 1.549594 13 1 0 0.120810 1.128356 1.603969 14 1 0 1.693818 1.128991 2.483640 15 8 0 -2.048653 0.000143 0.317385 16 6 0 -0.622235 -0.674858 -1.432137 17 6 0 -0.622104 0.674822 -1.432154 18 1 0 -0.083159 -1.379017 -2.066582 19 1 0 -0.082891 1.378860 -2.066617 20 6 0 -1.519041 1.137102 -0.327278 21 8 0 -1.856158 2.222647 0.108268 22 6 0 -1.519263 -1.136935 -0.327251 23 8 0 -1.856596 -2.222403 0.108321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342873 0.000000 3 C 2.425855 2.818013 0.000000 4 C 1.448347 2.425854 1.342873 0.000000 5 H 1.100096 2.138499 3.393386 2.185879 0.000000 6 H 2.185879 3.393386 2.138499 1.100096 2.463399 7 H 3.439723 3.919722 1.101776 2.135179 4.313696 8 H 2.135179 1.101776 3.919722 3.439722 2.497662 9 C 2.897802 2.546775 1.482388 2.488592 3.996488 10 H 3.689054 3.296841 2.123993 3.215818 4.763916 11 H 3.681373 3.294881 2.119770 3.206593 4.751478 12 C 2.488591 1.482388 2.546774 2.897801 3.496139 13 H 3.215869 2.123997 3.296916 3.689140 4.139759 14 H 3.206538 2.119764 3.294804 3.681283 4.124793 15 O 4.615363 4.135788 4.135674 4.615322 5.404218 16 C 3.440776 3.702915 3.147729 3.143924 4.009339 17 C 3.143893 3.147670 3.702874 3.440784 3.570735 18 H 3.572423 4.182133 3.117515 2.961105 4.014047 19 H 2.961027 3.117340 4.182097 3.572443 3.052723 20 C 3.964407 3.444182 4.274350 4.360038 4.567143 21 O 4.582262 3.794162 5.188550 5.237822 5.109192 22 C 4.360075 4.274487 3.444181 3.964400 5.143969 23 O 5.237880 5.188741 3.794205 4.582259 6.087145 6 7 8 9 10 6 H 0.000000 7 H 2.497661 0.000000 8 H 4.313696 5.021380 0.000000 9 C 3.496139 2.191214 3.527491 0.000000 10 H 4.139715 2.508578 4.197836 1.127678 0.000000 11 H 4.124840 2.503511 4.195882 1.125234 1.802268 12 C 3.996486 3.527491 2.191214 1.521848 2.169166 13 H 4.764019 4.197921 2.508536 2.169163 2.256218 14 H 4.751370 4.195795 2.503551 2.168460 2.888348 15 O 5.404177 4.623865 4.624031 3.543522 2.762770 16 C 3.570767 3.572123 4.420081 3.488009 3.158340 17 C 4.009405 4.420066 3.572048 3.770886 3.608252 18 H 3.052786 3.322992 4.988967 3.881863 3.684824 19 H 4.014168 4.988980 3.322761 4.389148 4.449567 20 C 5.143979 5.007466 3.695513 3.799875 3.398231 21 O 6.087153 6.008504 3.712568 4.497753 4.167761 22 C 4.567102 3.695470 5.007615 3.313519 2.533499 23 O 5.109115 3.712546 6.008711 3.669774 2.709966 11 12 13 14 15 11 H 0.000000 12 C 2.168458 0.000000 13 H 2.888265 1.127677 0.000000 14 H 2.257824 1.125234 1.802269 0.000000 15 O 4.468891 3.543666 2.763102 4.469121 0.000000 16 C 4.572008 3.771027 3.608550 4.894004 2.356082 17 C 4.893860 3.487980 3.158427 4.572003 2.356081 18 H 4.891349 4.389322 4.449884 5.491108 3.383570 19 H 5.490955 3.881721 3.684758 4.891213 3.383569 20 C 4.832868 3.313475 2.533556 4.268933 1.410232 21 O 5.429094 3.669610 2.709797 4.409173 2.240604 22 C 4.268898 3.800125 3.398676 4.833158 1.410233 23 O 4.409240 4.498097 4.168295 5.429495 2.240604 16 17 18 19 20 16 C 0.000000 17 C 1.349680 0.000000 18 H 1.090395 2.216126 0.000000 19 H 2.216126 1.090395 2.757877 0.000000 20 C 2.303947 1.496312 3.379021 2.268539 0.000000 21 O 3.505845 2.508297 4.565685 2.930286 1.217274 22 C 1.496312 2.303947 2.268539 3.379021 2.274037 23 O 2.508297 3.505845 2.930286 4.565685 3.404403 21 22 23 21 O 0.000000 22 C 3.404404 0.000000 23 O 4.445050 1.217274 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266586 0.7418443 0.6086324 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 455.9936289281 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) = -0.887846071225E-01 A.U. after 11 cycles Convg = 0.6260D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=4.41D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.60D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.19D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.70D-07 Max=9.25D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.25D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.35D-08 Max=9.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.52D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 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 0.000980418 -0.000000643 0.000566342 2 6 0.001342465 0.000003404 0.000760183 3 6 0.001342578 -0.000003593 0.000760257 4 6 0.000980480 0.000000480 0.000566376 5 1 0.000076320 -0.000000743 0.000043828 6 1 0.000076327 0.000000730 0.000043831 7 1 0.000142325 0.000003639 0.000080265 8 1 0.000142311 -0.000003656 0.000080255 9 6 0.001045268 -0.000001975 0.000586413 10 1 0.000088914 0.000004874 0.000011776 11 1 0.000054589 -0.000001839 0.000061976 12 6 0.001045178 0.000001833 0.000586384 13 1 0.000088897 -0.000004902 0.000011772 14 1 0.000054578 0.000001847 0.000061975 15 8 -0.000152514 -0.000000005 0.000147791 16 6 -0.002103091 -0.000008356 -0.001458511 17 6 -0.002103044 0.000008693 -0.001458476 18 1 -0.000255233 0.000008421 -0.000167083 19 1 -0.000255225 -0.000008376 -0.000167079 20 6 -0.000826374 -0.000006226 -0.000452343 21 8 -0.000469462 -0.000024552 -0.000106849 22 6 -0.000826370 0.000006343 -0.000452332 23 8 -0.000469334 0.000024603 -0.000106751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103091 RMS 0.000612285 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.69396 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420936 0.723896 -0.610390 2 6 0 1.849160 1.408908 0.393096 3 6 0 1.848851 -1.409126 0.393385 4 6 0 2.420792 -0.724446 -0.610233 5 1 0 2.912241 1.231220 -1.453859 6 1 0 2.912020 -1.232051 -1.453577 7 1 0 1.845517 -2.510784 0.408020 8 1 0 1.846049 2.510570 0.407494 9 6 0 1.193109 -0.760840 1.554022 10 1 0 0.127858 -1.127541 1.604925 11 1 0 1.698394 -1.129038 2.489516 12 6 0 1.193341 0.761003 1.553902 13 1 0 0.128207 1.128033 1.604864 14 1 0 1.698843 1.129197 2.489281 15 8 0 -2.049492 0.000143 0.318472 16 6 0 -0.638142 -0.674812 -1.443287 17 6 0 -0.638011 0.674779 -1.443304 18 1 0 -0.105248 -1.379109 -2.082769 19 1 0 -0.104979 1.378956 -2.082804 20 6 0 -1.525290 1.137075 -0.330582 21 8 0 -1.858800 2.222593 0.107733 22 6 0 -1.525512 -1.136907 -0.330554 23 8 0 -1.859236 -2.222349 0.107786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.425826 2.818034 0.000000 4 C 1.448342 2.425825 1.342816 0.000000 5 H 1.100090 2.138447 3.393308 2.185831 0.000000 6 H 2.185831 3.393308 2.138447 1.100090 2.463271 7 H 3.439684 3.919722 1.101760 2.135131 4.313594 8 H 2.135131 1.101760 3.919722 3.439683 2.497626 9 C 2.897703 2.546754 1.482346 2.488479 3.996382 10 H 3.686956 3.296207 2.123425 3.213558 4.761586 11 H 3.683049 3.295281 2.120107 3.208426 4.753362 12 C 2.488479 1.482346 2.546754 2.897702 3.496048 13 H 3.213610 2.123430 3.296282 3.687042 4.137304 14 H 3.208372 2.120101 3.295204 3.682960 4.126875 15 O 4.622914 4.146043 4.145929 4.622874 5.410684 16 C 3.465265 3.728386 3.177690 3.170729 4.029676 17 C 3.170697 3.177630 3.728347 3.465273 3.593610 18 H 3.601685 4.209829 3.154480 2.996302 4.039132 19 H 2.996223 3.154304 4.209794 3.601706 3.085614 20 C 3.977652 3.461866 4.288601 4.372074 4.578460 21 O 4.591071 3.806899 5.197851 5.245514 5.117052 22 C 4.372111 4.288736 3.461866 3.977645 5.153979 23 O 5.245571 5.198041 3.806942 4.591068 6.093675 6 7 8 9 10 6 H 0.000000 7 H 2.497625 0.000000 8 H 4.313593 5.021354 0.000000 9 C 3.496048 2.191179 3.527461 0.000000 10 H 4.137260 2.509243 4.197841 1.127750 0.000000 11 H 4.126922 2.502698 4.195636 1.125181 1.802523 12 C 3.996380 3.527460 2.191178 1.521843 2.168976 13 H 4.761689 4.197926 2.509200 2.168973 2.255574 14 H 4.753254 4.195549 2.502738 2.168575 2.888416 15 O 5.410644 4.635070 4.635235 3.552484 2.769022 16 C 3.593644 3.600930 4.443337 3.513508 3.175423 17 C 4.029743 4.443324 3.600852 3.794465 3.623066 18 H 3.085679 3.360090 5.013838 3.910785 3.703608 19 H 4.039253 5.013853 3.359857 4.414777 4.464984 20 C 5.153989 5.021429 3.714454 3.813595 3.406988 21 O 6.093684 6.018056 3.728095 4.506304 4.172744 22 C 4.578420 3.714413 5.021576 3.329257 2.545544 23 O 5.116975 3.728074 6.018262 3.680274 2.718193 11 12 13 14 15 11 H 0.000000 12 C 2.168573 0.000000 13 H 2.888332 1.127749 0.000000 14 H 2.258235 1.125182 1.802524 0.000000 15 O 4.476062 3.552627 2.769352 4.476292 0.000000 16 C 4.597027 3.794606 3.623364 4.917422 2.356113 17 C 4.917278 3.513478 3.175510 4.597022 2.356113 18 H 4.921530 4.414951 4.465300 5.518151 3.383546 19 H 5.517998 3.910643 3.703544 4.921394 3.383546 20 C 4.845654 3.329213 2.545601 4.283308 1.410203 21 O 5.436906 3.680110 2.718025 4.418609 2.240549 22 C 4.283273 3.813843 3.407431 4.845943 1.410204 23 O 4.418676 4.506647 4.173276 5.437307 2.240549 16 17 18 19 20 16 C 0.000000 17 C 1.349591 0.000000 18 H 1.090389 2.216124 0.000000 19 H 2.216125 1.090389 2.758065 0.000000 20 C 2.303927 1.496373 3.379033 2.268496 0.000000 21 O 3.505799 2.508340 4.565688 2.930198 1.217250 22 C 1.496373 2.303927 2.268495 3.379033 2.273983 23 O 2.508340 3.505798 2.930198 4.565687 3.404323 21 22 23 21 O 0.000000 22 C 3.404324 0.000000 23 O 4.444943 1.217250 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244765 0.7363787 0.6055948 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 455.4392281419 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) = -0.891853612434E-01 A.U. after 11 cycles Convg = 0.6330D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=4.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.43D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.17D-06 Max=5.82D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.63D-07 Max=9.11D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.24D-07 Max=1.13D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=9.63D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 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 0.000995982 -0.000001638 0.000565455 2 6 0.001235355 0.000002252 0.000694416 3 6 0.001235460 -0.000002426 0.000694484 4 6 0.000996047 0.000001479 0.000565490 5 1 0.000081886 -0.000000599 0.000046194 6 1 0.000081894 0.000000585 0.000046198 7 1 0.000126809 0.000002607 0.000071034 8 1 0.000126794 -0.000002622 0.000071023 9 6 0.000952487 -0.000001727 0.000527420 10 1 0.000081290 0.000004056 0.000010939 11 1 0.000050242 -0.000001407 0.000055818 12 6 0.000952429 0.000001594 0.000527404 13 1 0.000081277 -0.000004080 0.000010938 14 1 0.000050236 0.000001412 0.000055819 15 8 -0.000091967 -0.000000008 0.000169373 16 6 -0.002026753 -0.000009317 -0.001385136 17 6 -0.002026721 0.000009641 -0.001385114 18 1 -0.000248406 0.000009326 -0.000157946 19 1 -0.000248401 -0.000009282 -0.000157944 20 6 -0.000775382 -0.000006688 -0.000420237 21 8 -0.000427644 -0.000023474 -0.000092744 22 6 -0.000775373 0.000006793 -0.000420226 23 8 -0.000427544 0.000023521 -0.000092660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026753 RMS 0.000581090 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.95929 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.429085 0.723890 -0.605787 2 6 0 1.858845 1.408909 0.398500 3 6 0 1.858537 -1.409129 0.398790 4 6 0 2.428941 -0.724441 -0.605629 5 1 0 2.920425 1.231161 -1.449259 6 1 0 2.920205 -1.231993 -1.448977 7 1 0 1.857158 -2.510761 0.414529 8 1 0 1.857688 2.510545 0.414002 9 6 0 1.200531 -0.760838 1.558092 10 1 0 0.134972 -1.127263 1.605765 11 1 0 1.703214 -1.129207 2.494868 12 6 0 1.200762 0.761000 1.557972 13 1 0 0.135320 1.127753 1.605705 14 1 0 1.703662 1.129367 2.494633 15 8 0 -2.050029 0.000143 0.319749 16 6 0 -0.654268 -0.674770 -1.454443 17 6 0 -0.654137 0.674739 -1.454461 18 1 0 -0.127796 -1.379207 -2.099061 19 1 0 -0.127526 1.379058 -2.099095 20 6 0 -1.531468 1.137050 -0.333806 21 8 0 -1.861326 2.222545 0.107257 22 6 0 -1.531690 -1.136881 -0.333778 23 8 0 -1.861762 -2.222301 0.107311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342765 0.000000 3 C 2.425793 2.818039 0.000000 4 C 1.448331 2.425793 1.342765 0.000000 5 H 1.100084 2.138401 3.393233 2.185783 0.000000 6 H 2.185783 3.393232 2.138401 1.100084 2.463155 7 H 3.439639 3.919704 1.101745 2.135088 4.313494 8 H 2.135088 1.101745 3.919704 3.439638 2.497593 9 C 2.897609 2.546730 1.482307 2.488375 3.996281 10 H 3.685198 3.295663 2.122949 3.211670 4.759631 11 H 3.684416 3.295606 2.120383 3.209922 4.754901 12 C 2.488375 1.482307 2.546730 2.897608 3.495959 13 H 3.211722 2.122953 3.295738 3.685284 4.135252 14 H 3.209868 2.120377 3.295529 3.684327 4.128578 15 O 4.630646 4.155733 4.155620 4.630607 5.417583 16 C 3.490492 3.753779 3.207483 3.198301 4.051053 17 C 3.198268 3.207421 3.753742 3.490500 3.617613 18 H 3.631876 4.237706 3.191500 3.032484 4.065454 19 H 3.032404 3.191324 4.237673 3.631897 3.119962 20 C 3.991322 3.479138 4.302541 4.384504 4.590473 21 O 4.600220 3.819228 5.206864 5.253506 5.125498 22 C 4.384540 4.302675 3.479139 3.991316 5.164615 23 O 5.253562 5.207053 3.819271 4.600218 6.100707 6 7 8 9 10 6 H 0.000000 7 H 2.497593 0.000000 8 H 4.313493 5.021306 0.000000 9 C 3.495959 2.191147 3.527428 0.000000 10 H 4.135207 2.509788 4.197820 1.127810 0.000000 11 H 4.128625 2.502040 4.195434 1.125138 1.802745 12 C 3.996280 3.527427 2.191147 1.521839 2.168809 13 H 4.759734 4.197906 2.509746 2.168805 2.255016 14 H 4.754794 4.195346 2.502080 2.168670 2.888469 15 O 5.417543 4.645399 4.645563 3.560720 2.774727 16 C 3.617649 3.629212 4.466234 3.538793 3.192574 17 C 4.051121 4.466222 3.629132 3.817872 3.637979 18 H 3.120030 3.396850 5.038632 3.939747 3.722669 19 H 4.065576 5.038648 3.396616 4.440485 4.480686 20 C 5.164626 5.034811 3.732571 3.826888 3.415563 21 O 6.100716 6.027083 3.742740 4.514473 4.177553 22 C 4.590434 3.732533 5.034956 3.344489 2.557280 23 O 5.125422 3.742721 6.027288 3.690295 2.726064 11 12 13 14 15 11 H 0.000000 12 C 2.168667 0.000000 13 H 2.888385 1.127809 0.000000 14 H 2.258575 1.125139 1.802746 0.000000 15 O 4.482567 3.560862 2.775056 4.482797 0.000000 16 C 4.621828 3.818013 3.638275 4.940643 2.356144 17 C 4.940498 3.538763 3.192660 4.621823 2.356144 18 H 4.951695 4.440659 4.481002 5.545198 3.383523 19 H 5.545043 3.939605 3.722605 4.951559 3.383523 20 C 4.858033 3.344446 2.557337 4.297231 1.410176 21 O 5.444344 3.690132 2.725897 4.427612 2.240498 22 C 4.297196 3.827135 3.416004 4.858322 1.410176 23 O 4.427679 4.514816 4.178084 5.444744 2.240498 16 17 18 19 20 16 C 0.000000 17 C 1.349509 0.000000 18 H 1.090384 2.216132 0.000000 19 H 2.216132 1.090384 2.758266 0.000000 20 C 2.303910 1.496432 3.379049 2.268451 0.000000 21 O 3.505757 2.508380 4.565697 2.930106 1.217228 22 C 1.496431 2.303909 2.268450 3.379049 2.273931 23 O 2.508380 3.505757 2.930106 4.565697 3.404250 21 22 23 21 O 0.000000 22 C 3.404250 0.000000 23 O 4.444846 1.217227 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223781 0.7310037 0.6025724 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 454.8938965645 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) = -0.895663012201E-01 A.U. after 11 cycles Convg = 0.6112D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=4.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=7.84D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=5.76D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.57D-07 Max=9.06D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.23D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.32D-08 Max=9.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 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 0.001004193 -0.000002155 0.000562190 2 6 0.001141147 0.000001394 0.000636616 3 6 0.001141247 -0.000001554 0.000636683 4 6 0.001004254 0.000002000 0.000562225 5 1 0.000086223 -0.000000502 0.000048096 6 1 0.000086232 0.000000488 0.000048101 7 1 0.000113634 0.000001838 0.000063235 8 1 0.000113619 -0.000001852 0.000063225 9 6 0.000865636 -0.000001568 0.000472839 10 1 0.000074135 0.000003396 0.000009354 11 1 0.000045431 -0.000001033 0.000050359 12 6 0.000865597 0.000001447 0.000472836 13 1 0.000074126 -0.000003415 0.000009358 14 1 0.000045431 0.000001035 0.000050360 15 8 -0.000036334 -0.000000013 0.000186545 16 6 -0.001955570 -0.000010109 -0.001316644 17 6 -0.001955550 0.000010421 -0.001316634 18 1 -0.000241610 0.000010149 -0.000149148 19 1 -0.000241608 -0.000010107 -0.000149148 20 6 -0.000728228 -0.000007075 -0.000391323 21 8 -0.000386933 -0.000022734 -0.000078944 22 6 -0.000728220 0.000007175 -0.000391307 23 8 -0.000386852 0.000022773 -0.000078874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955570 RMS 0.000552688 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.22461 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437678 0.723882 -0.600986 2 6 0 1.868259 1.408906 0.403705 3 6 0 1.867951 -1.409127 0.403995 4 6 0 2.437535 -0.724434 -0.600828 5 1 0 2.929397 1.231108 -1.444257 6 1 0 2.929178 -1.231941 -1.443974 7 1 0 1.868148 -2.510732 0.420625 8 1 0 1.868676 2.510514 0.420097 9 6 0 1.207603 -0.760836 1.561918 10 1 0 0.141777 -1.127023 1.606479 11 1 0 1.707753 -1.129346 2.499952 12 6 0 1.207834 0.760998 1.561798 13 1 0 0.142124 1.127511 1.606420 14 1 0 1.708202 1.129506 2.499717 15 8 0 -2.050262 0.000143 0.321200 16 6 0 -0.670599 -0.674732 -1.465594 17 6 0 -0.670468 0.674704 -1.465611 18 1 0 -0.150754 -1.379307 -2.115411 19 1 0 -0.150484 1.379162 -2.115445 20 6 0 -1.537569 1.137026 -0.336954 21 8 0 -1.863723 2.222502 0.106846 22 6 0 -1.537790 -1.136857 -0.336925 23 8 0 -1.864159 -2.222257 0.106901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342720 0.000000 3 C 2.425758 2.818033 0.000000 4 C 1.448316 2.425758 1.342720 0.000000 5 H 1.100078 2.138361 3.393161 2.185737 0.000000 6 H 2.185737 3.393161 2.138361 1.100078 2.463049 7 H 3.439590 3.919674 1.101731 2.135047 4.313398 8 H 2.135047 1.101731 3.919675 3.439590 2.497563 9 C 2.897520 2.546705 1.482271 2.488278 3.996186 10 H 3.683736 3.295199 2.122553 3.210107 4.758003 11 H 3.685520 3.295867 2.120608 3.211132 4.756147 12 C 2.488278 1.482271 2.546705 2.897520 3.495876 13 H 3.210159 2.122557 3.295275 3.683823 4.133552 14 H 3.211078 2.120602 3.295789 3.685431 4.129960 15 O 4.638515 4.164880 4.164768 4.638476 5.424860 16 C 3.516398 3.779103 3.237118 3.226575 4.073408 17 C 3.226541 3.237055 3.779067 3.516407 3.642673 18 H 3.662905 4.265735 3.228540 3.069538 4.092927 19 H 3.069457 3.228363 4.265702 3.662926 3.155643 20 C 4.005370 3.496020 4.316187 4.397285 4.603124 21 O 4.609657 3.831156 5.215594 5.261754 5.134470 22 C 4.397320 4.316319 3.496022 4.005365 5.175829 23 O 5.261809 5.215782 3.831200 4.609655 6.108191 6 7 8 9 10 6 H 0.000000 7 H 2.497563 0.000000 8 H 4.313397 5.021247 0.000000 9 C 3.495876 2.191120 3.527394 0.000000 10 H 4.133507 2.510231 4.197780 1.127858 0.000000 11 H 4.130007 2.501511 4.195268 1.125103 1.802937 12 C 3.996185 3.527394 2.191119 1.521834 2.168662 13 H 4.758107 4.197866 2.510188 2.168659 2.254533 14 H 4.756040 4.195181 2.501551 2.168746 2.888509 15 O 5.424822 4.654923 4.655085 3.568214 2.779834 16 C 3.642711 3.657041 4.488824 3.563830 3.209697 17 C 4.073477 4.488815 3.656958 3.841075 3.652903 18 H 3.155714 3.433302 5.063360 3.968676 3.741883 19 H 4.093049 5.063378 3.433066 4.466206 4.496565 20 C 5.175841 5.047670 3.749947 3.839735 3.423894 21 O 6.108201 6.035629 3.756579 4.522233 4.182134 22 C 4.603087 3.749911 5.047813 3.359194 2.568631 23 O 5.134396 3.756561 6.035833 3.699804 2.733506 11 12 13 14 15 11 H 0.000000 12 C 2.168744 0.000000 13 H 2.888425 1.127857 0.000000 14 H 2.258852 1.125104 1.802938 0.000000 15 O 4.488361 3.568357 2.780162 4.488591 0.000000 16 C 4.646373 3.841215 3.653199 4.963634 2.356175 17 C 4.963489 3.563800 3.209784 4.646369 2.356174 18 H 4.981778 4.466379 4.496881 5.572188 3.383502 19 H 5.572033 3.968536 3.741821 4.981643 3.383502 20 C 4.869968 3.359151 2.568688 4.310660 1.410150 21 O 5.451356 3.699641 2.733340 4.436116 2.240451 22 C 4.310625 3.839982 3.424334 4.870258 1.410151 23 O 4.436182 4.522574 4.182664 5.451757 2.240451 16 17 18 19 20 16 C 0.000000 17 C 1.349436 0.000000 18 H 1.090380 2.216147 0.000000 19 H 2.216147 1.090380 2.758469 0.000000 20 C 2.303896 1.496487 3.379068 2.268406 0.000000 21 O 3.505721 2.508418 4.565712 2.930015 1.217207 22 C 1.496487 2.303895 2.268406 3.379068 2.273883 23 O 2.508417 3.505721 2.930015 4.565711 3.404182 21 22 23 21 O 0.000000 22 C 3.404182 0.000000 23 O 4.444759 1.217207 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203620 0.7257258 0.5995712 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 454.3584407186 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) = -0.899291087078E-01 A.U. after 11 cycles Convg = 0.6350D-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=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.32D-03 Max=4.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.12D-06 Max=5.68D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.50D-07 Max=9.00D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.22D-07 Max=1.11D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.30D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 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 0.001005422 -0.000002294 0.000556705 2 6 0.001057892 0.000000686 0.000585617 3 6 0.001057983 -0.000000834 0.000585678 4 6 0.001005485 0.000002142 0.000556743 5 1 0.000089396 -0.000000446 0.000049566 6 1 0.000089405 0.000000434 0.000049572 7 1 0.000102433 0.000001287 0.000056631 8 1 0.000102419 -0.000001300 0.000056621 9 6 0.000784819 -0.000001484 0.000422576 10 1 0.000067475 0.000002866 0.000007262 11 1 0.000040376 -0.000000708 0.000045501 12 6 0.000784797 0.000001373 0.000422582 13 1 0.000067468 -0.000002883 0.000007270 14 1 0.000040380 0.000000710 0.000045502 15 8 0.000014119 -0.000000016 0.000199255 16 6 -0.001888151 -0.000010746 -0.001251912 17 6 -0.001888137 0.000011046 -0.001251907 18 1 -0.000234786 0.000010873 -0.000140653 19 1 -0.000234788 -0.000010833 -0.000140654 20 6 -0.000684426 -0.000007390 -0.000365186 21 8 -0.000347615 -0.000022291 -0.000065830 22 6 -0.000684413 0.000007483 -0.000365169 23 8 -0.000347554 0.000022324 -0.000065771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888151 RMS 0.000526542 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.48995 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446669 0.723873 -0.596008 2 6 0 1.877427 1.408898 0.408728 3 6 0 1.877120 -1.409121 0.409019 4 6 0 2.446526 -0.724426 -0.595849 5 1 0 2.939090 1.231059 -1.438886 6 1 0 2.938872 -1.231894 -1.438602 7 1 0 1.878569 -2.510700 0.426361 8 1 0 1.879096 2.510481 0.425831 9 6 0 1.214318 -0.760834 1.565498 10 1 0 0.148257 -1.126815 1.607008 11 1 0 1.711957 -1.129457 2.504789 12 6 0 1.214549 0.760995 1.565378 13 1 0 0.148604 1.127301 1.606949 14 1 0 1.712406 1.129618 2.504554 15 8 0 -2.050193 0.000143 0.322809 16 6 0 -0.687121 -0.674698 -1.476725 17 6 0 -0.686990 0.674673 -1.476742 18 1 0 -0.174078 -1.379406 -2.131777 19 1 0 -0.173808 1.379264 -2.131812 20 6 0 -1.543588 1.137005 -0.340029 21 8 0 -1.865979 2.222462 0.106504 22 6 0 -1.543810 -1.136834 -0.340000 23 8 0 -1.866414 -2.222218 0.106558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342680 0.000000 3 C 2.425722 2.818019 0.000000 4 C 1.448299 2.425721 1.342680 0.000000 5 H 1.100073 2.138324 3.393093 2.185693 0.000000 6 H 2.185693 3.393093 2.138324 1.100073 2.462954 7 H 3.439540 3.919638 1.101717 2.135009 4.313306 8 H 2.135009 1.101717 3.919638 3.439540 2.497534 9 C 2.897439 2.546678 1.482237 2.488189 3.996098 10 H 3.682528 3.294805 2.122225 3.208822 4.756657 11 H 3.686404 3.296074 2.120789 3.212102 4.757149 12 C 2.488189 1.482237 2.546678 2.897438 3.495798 13 H 3.208875 2.122230 3.294881 3.682617 4.132153 14 H 3.212048 2.120782 3.295996 3.686314 4.131072 15 O 4.646480 4.173508 4.173397 4.646442 5.432464 16 C 3.542923 3.804367 3.266609 3.255481 4.096675 17 C 3.255446 3.266545 3.804333 3.542933 3.668713 18 H 3.694683 4.293888 3.265569 3.107352 4.121461 19 H 3.107270 3.265391 4.293858 3.694705 3.192529 20 C 4.019746 3.512535 4.329558 4.410372 4.616355 21 O 4.619331 3.842696 5.224050 5.270214 5.143908 22 C 4.410407 4.329689 3.512539 4.019741 5.187568 23 O 5.270268 5.224237 3.842740 4.619330 6.116076 6 7 8 9 10 6 H 0.000000 7 H 2.497533 0.000000 8 H 4.313306 5.021181 0.000000 9 C 3.495798 2.191094 3.527361 0.000000 10 H 4.132107 2.510587 4.197725 1.127897 0.000000 11 H 4.131120 2.501091 4.195134 1.125075 1.803101 12 C 3.996097 3.527360 2.191094 1.521829 2.168533 13 H 4.756762 4.197812 2.510544 2.168530 2.254116 14 H 4.757041 4.195046 2.501131 2.168808 2.888536 15 O 5.432427 4.663714 4.663875 3.574968 2.784310 16 C 3.668753 3.684481 4.511159 3.588595 3.226712 17 C 4.096746 4.511152 3.684396 3.864050 3.667766 18 H 3.192602 3.469475 5.088036 3.997514 3.761146 19 H 4.121585 5.088056 3.469237 4.491883 4.512530 20 C 5.187581 5.060065 3.766663 3.852126 3.431934 21 O 6.116087 6.043738 3.769683 4.529564 4.186444 22 C 4.616319 3.766629 5.060207 3.373362 2.579541 23 O 5.143835 3.769667 6.043941 3.708781 2.740466 11 12 13 14 15 11 H 0.000000 12 C 2.168805 0.000000 13 H 2.888451 1.127896 0.000000 14 H 2.259075 1.125076 1.803103 0.000000 15 O 4.493418 3.575111 2.784638 4.493649 0.000000 16 C 4.670635 3.864189 3.668063 4.986368 2.356205 17 C 4.986223 3.588565 3.226801 4.670631 2.356204 18 H 5.011721 4.492055 4.512846 5.599071 3.383484 19 H 5.598916 3.997375 3.761086 5.011588 3.383483 20 C 4.881435 3.373319 2.579599 4.323564 1.410127 21 O 5.457908 3.708619 2.740302 4.444074 2.240408 22 C 4.323528 3.852372 3.432373 4.881725 1.410127 23 O 4.444139 4.529906 4.186973 5.458309 2.240408 16 17 18 19 20 16 C 0.000000 17 C 1.349371 0.000000 18 H 1.090376 2.216165 0.000000 19 H 2.216165 1.090376 2.758670 0.000000 20 C 2.303884 1.496539 3.379090 2.268364 0.000000 21 O 3.505689 2.508453 4.565730 2.929928 1.217187 22 C 1.496539 2.303884 2.268363 3.379089 2.273839 23 O 2.508453 3.505689 2.929928 4.565729 3.404120 21 22 23 21 O 0.000000 22 C 3.404120 0.000000 23 O 4.444680 1.217187 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184269 0.7205494 0.5965957 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 453.8334468542 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) = -0.902751110534E-01 A.U. after 11 cycles Convg = 0.5815D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.29D-03 Max=4.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.97D-04 Max=7.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.10D-06 Max=5.59D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.44D-07 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=9.83D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.79 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 0.001000146 -0.000002155 0.000549134 2 6 0.000983738 0.000000050 0.000540332 3 6 0.000983824 -0.000000187 0.000540392 4 6 0.001000201 0.000002008 0.000549167 5 1 0.000091488 -0.000000426 0.000050634 6 1 0.000091496 0.000000412 0.000050640 7 1 0.000092882 0.000000907 0.000051023 8 1 0.000092868 -0.000000918 0.000051013 9 6 0.000709947 -0.000001458 0.000376435 10 1 0.000061315 0.000002450 0.000004861 11 1 0.000035251 -0.000000437 0.000041155 12 6 0.000709941 0.000001356 0.000376448 13 1 0.000061309 -0.000002464 0.000004871 14 1 0.000035259 0.000000437 0.000041156 15 8 0.000059270 -0.000000020 0.000207632 16 6 -0.001823230 -0.000011248 -0.001189962 17 6 -0.001823224 0.000011538 -0.001189964 18 1 -0.000227879 0.000011494 -0.000132417 19 1 -0.000227882 -0.000011456 -0.000132418 20 6 -0.000643488 -0.000007644 -0.000341405 21 8 -0.000309901 -0.000022081 -0.000053697 22 6 -0.000643479 0.000007732 -0.000341389 23 8 -0.000309852 0.000022107 -0.000053644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823230 RMS 0.000502159 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.75528 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.456012 0.723862 -0.590873 2 6 0 1.886372 1.408889 0.413588 3 6 0 1.886066 -1.409112 0.413880 4 6 0 2.455870 -0.724417 -0.590714 5 1 0 2.949434 1.231016 -1.433179 6 1 0 2.949217 -1.231852 -1.432895 7 1 0 1.888499 -2.510667 0.431787 8 1 0 1.889025 2.510447 0.431256 9 6 0 1.220675 -0.760832 1.568835 10 1 0 0.154406 -1.126634 1.607304 11 1 0 1.715783 -1.129546 2.509400 12 6 0 1.220906 0.760992 1.568715 13 1 0 0.154752 1.127119 1.607247 14 1 0 1.716233 1.129707 2.509165 15 8 0 -2.049831 0.000143 0.324556 16 6 0 -0.703821 -0.674667 -1.487824 17 6 0 -0.703690 0.674645 -1.487842 18 1 0 -0.197726 -1.379500 -2.148122 19 1 0 -0.197456 1.379362 -2.148156 20 6 0 -1.549524 1.136985 -0.343035 21 8 0 -1.868084 2.222426 0.106229 22 6 0 -1.549746 -1.136814 -0.343007 23 8 0 -1.868519 -2.222181 0.106284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342644 0.000000 3 C 2.425685 2.818001 0.000000 4 C 1.448280 2.425685 1.342644 0.000000 5 H 1.100068 2.138291 3.393030 2.185651 0.000000 6 H 2.185651 3.393029 2.138291 1.100068 2.462867 7 H 3.439489 3.919599 1.101703 2.134972 4.313220 8 H 2.134972 1.101703 3.919599 3.439489 2.497505 9 C 2.897363 2.546652 1.482205 2.488109 3.996017 10 H 3.681536 3.294471 2.121957 3.207772 4.755547 11 H 3.687107 3.296237 2.120933 3.212875 4.757949 12 C 2.488109 1.482205 2.546651 2.897363 3.495726 13 H 3.207826 2.121962 3.294547 3.681625 4.131008 14 H 3.212821 2.120927 3.296159 3.687017 4.131964 15 O 4.654504 4.181649 4.181539 4.654466 5.440343 16 C 3.570008 3.829579 3.295968 3.284955 4.120787 17 C 3.284919 3.295902 3.829546 3.570019 3.695653 18 H 3.727128 4.322145 3.302562 3.145826 4.150970 19 H 3.145744 3.302385 4.322116 3.727151 3.230498 20 C 4.034404 3.528710 4.342674 4.423726 4.630106 21 O 4.629195 3.853862 5.232242 5.278844 5.153751 22 C 4.423760 4.342804 3.528715 4.034401 5.199780 23 O 5.278898 5.232428 3.853907 4.629194 6.124311 6 7 8 9 10 6 H 0.000000 7 H 2.497504 0.000000 8 H 4.313220 5.021114 0.000000 9 C 3.495725 2.191071 3.527328 0.000000 10 H 4.130962 2.510870 4.197660 1.127927 0.000000 11 H 4.132011 2.500761 4.195026 1.125053 1.803242 12 C 3.996016 3.527328 2.191070 1.521824 2.168419 13 H 4.755653 4.197747 2.510827 2.168416 2.253753 14 H 4.757840 4.194937 2.500801 2.168856 2.888551 15 O 5.440306 4.671843 4.672002 3.580995 2.788141 16 C 3.695695 3.711594 4.533285 3.613070 3.243555 17 C 4.120859 4.533280 3.711506 3.886778 3.682508 18 H 3.230573 3.505396 5.112672 4.026211 3.780366 19 H 4.151095 5.112694 3.505157 4.517472 4.528499 20 C 5.199794 5.072053 3.782796 3.864060 3.439647 21 O 6.124322 6.051452 3.782124 4.536461 4.190453 22 C 4.630071 3.782765 5.072193 3.386995 2.589971 23 O 5.153678 3.782110 6.051653 3.717218 2.746909 11 12 13 14 15 11 H 0.000000 12 C 2.168853 0.000000 13 H 2.888466 1.127926 0.000000 14 H 2.259253 1.125054 1.803243 0.000000 15 O 4.497732 3.581138 2.788469 4.497963 0.000000 16 C 4.694593 3.886917 3.682805 5.008828 2.356234 17 C 5.008682 3.613041 3.243645 4.694590 2.356233 18 H 5.041478 4.517643 4.528817 5.625805 3.383467 19 H 5.625650 4.026073 3.780309 5.041347 3.383467 20 C 4.892421 3.386952 2.590030 4.335928 1.410105 21 O 5.463977 3.717057 2.746747 4.451456 2.240366 22 C 4.335891 3.864306 3.440087 4.892711 1.410105 23 O 4.451520 4.536802 4.190982 5.464379 2.240366 16 17 18 19 20 16 C 0.000000 17 C 1.349312 0.000000 18 H 1.090374 2.216186 0.000000 19 H 2.216186 1.090374 2.758863 0.000000 20 C 2.303875 1.496588 3.379112 2.268325 0.000000 21 O 3.505662 2.508486 4.565750 2.929848 1.217169 22 C 1.496588 2.303875 2.268325 3.379112 2.273799 23 O 2.508486 3.505661 2.929848 4.565749 3.404063 21 22 23 21 O 0.000000 22 C 3.404063 0.000000 23 O 4.444607 1.217169 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165712 0.7154768 0.5936493 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 453.3192991821 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) = -0.906053201267E-01 A.U. after 11 cycles Convg = 0.5625D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=4.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.07D-06 Max=5.46D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.37D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.20D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.89D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.80 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 0.000988856 -0.000001807 0.000539588 2 6 0.000917067 -0.000000563 0.000499819 3 6 0.000917143 0.000000436 0.000499874 4 6 0.000988909 0.000001664 0.000539623 5 1 0.000092597 -0.000000435 0.000051324 6 1 0.000092606 0.000000422 0.000051331 7 1 0.000084675 0.000000654 0.000046225 8 1 0.000084662 -0.000000664 0.000046215 9 6 0.000640784 -0.000001486 0.000334165 10 1 0.000055647 0.000002130 0.000002314 11 1 0.000030196 -0.000000208 0.000037233 12 6 0.000640792 0.000001392 0.000334188 13 1 0.000055643 -0.000002140 0.000002326 14 1 0.000030206 0.000000207 0.000037235 15 8 0.000099152 -0.000000023 0.000211919 16 6 -0.001759719 -0.000011628 -0.001129990 17 6 -0.001759718 0.000011909 -0.001129997 18 1 -0.000220844 0.000012009 -0.000124397 19 1 -0.000220849 -0.000011972 -0.000124399 20 6 -0.000604982 -0.000007830 -0.000319613 21 8 -0.000273946 -0.000022063 -0.000042714 22 6 -0.000604968 0.000007911 -0.000319595 23 8 -0.000273910 0.000022086 -0.000042671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759719 RMS 0.000479104 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.02061 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.465665 0.723852 -0.585599 2 6 0 1.895117 1.408877 0.418304 3 6 0 1.894812 -1.409102 0.418596 4 6 0 2.465524 -0.724408 -0.585440 5 1 0 2.960363 1.230976 -1.427167 6 1 0 2.960147 -1.231814 -1.426882 7 1 0 1.898008 -2.510635 0.436947 8 1 0 1.898533 2.510413 0.436416 9 6 0 1.226679 -0.760830 1.571933 10 1 0 0.160224 -1.126475 1.607335 11 1 0 1.719203 -1.129617 2.513804 12 6 0 1.226910 0.760989 1.571814 13 1 0 0.160570 1.126960 1.607279 14 1 0 1.719655 1.129777 2.513570 15 8 0 -2.049186 0.000143 0.326422 16 6 0 -0.720687 -0.674640 -1.498880 17 6 0 -0.720557 0.674620 -1.498898 18 1 0 -0.221662 -1.379589 -2.164412 19 1 0 -0.221393 1.379455 -2.164447 20 6 0 -1.555377 1.136967 -0.345977 21 8 0 -1.870032 2.222393 0.106022 22 6 0 -1.555598 -1.136795 -0.345949 23 8 0 -1.870466 -2.222148 0.106077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342611 0.000000 3 C 2.425649 2.817979 0.000000 4 C 1.448260 2.425648 1.342611 0.000000 5 H 1.100063 2.138261 3.392971 2.185611 0.000000 6 H 2.185611 3.392970 2.138260 1.100063 2.462790 7 H 3.439439 3.919557 1.101690 2.134937 4.313139 8 H 2.134937 1.101690 3.919558 3.439438 2.497475 9 C 2.897294 2.546625 1.482176 2.488036 3.995942 10 H 3.680724 3.294186 2.121739 3.206919 4.754635 11 H 3.687662 3.296365 2.121049 3.213488 4.758585 12 C 2.488036 1.482176 2.546625 2.897294 3.495659 13 H 3.206973 2.121743 3.294264 3.680814 4.130075 14 H 3.213433 2.121043 3.296286 3.687571 4.132674 15 O 4.662555 4.189332 4.189223 4.662517 5.448449 16 C 3.597597 3.854747 3.325205 3.314935 4.145678 17 C 3.314898 3.325139 3.854716 3.597609 3.723418 18 H 3.760166 4.350485 3.339501 3.184868 4.181371 19 H 3.184786 3.339324 4.350458 3.760189 3.269434 20 C 4.049304 3.544569 4.355553 4.437308 4.644320 21 O 4.639206 3.864670 5.240182 5.287607 5.163941 22 C 4.437341 4.355682 3.544575 4.049301 5.212416 23 O 5.287661 5.240367 3.864716 4.639205 6.132847 6 7 8 9 10 6 H 0.000000 7 H 2.497475 0.000000 8 H 4.313139 5.021048 0.000000 9 C 3.495659 2.191049 3.527297 0.000000 10 H 4.130029 2.511096 4.197586 1.127952 0.000000 11 H 4.132722 2.500503 4.194940 1.125036 1.803362 12 C 3.995942 3.527296 2.191048 1.521819 2.168317 13 H 4.754743 4.197674 2.511052 2.168314 2.253435 14 H 4.758475 4.194850 2.500544 2.168894 2.888557 15 O 5.448413 4.679376 4.679534 3.586316 2.791326 16 C 3.723462 3.738432 4.555244 3.637246 3.260174 17 C 4.145751 4.555241 3.738343 3.909251 3.697080 18 H 3.269511 3.541093 5.137281 4.054730 3.799471 19 H 4.181498 5.137306 3.540853 4.542936 4.544409 20 C 5.212431 5.083684 3.798419 3.875545 3.447011 21 O 6.132859 6.058811 3.793968 4.542921 4.194138 22 C 4.644287 3.798389 5.083822 3.400101 2.599898 23 O 5.163870 3.793956 6.059011 3.725116 2.752812 11 12 13 14 15 11 H 0.000000 12 C 2.168891 0.000000 13 H 2.888471 1.127951 0.000000 14 H 2.259394 1.125036 1.803363 0.000000 15 O 4.501306 3.586459 2.791654 4.501539 0.000000 16 C 4.718232 3.909390 3.697378 5.030999 2.356261 17 C 5.030852 3.637218 3.260266 4.718230 2.356261 18 H 5.071011 4.543107 4.544727 5.652358 3.383453 19 H 5.652202 4.054593 3.799417 5.070882 3.383453 20 C 4.902920 3.400059 2.599959 4.347746 1.410084 21 O 5.469551 3.724955 2.752652 4.458245 2.240327 22 C 4.347708 3.875790 3.447451 4.903211 1.410085 23 O 4.458307 4.543261 4.194667 5.469954 2.240327 16 17 18 19 20 16 C 0.000000 17 C 1.349259 0.000000 18 H 1.090373 2.216208 0.000000 19 H 2.216208 1.090373 2.759044 0.000000 20 C 2.303869 1.496635 3.379135 2.268291 0.000000 21 O 3.505638 2.508518 4.565771 2.929775 1.217152 22 C 1.496635 2.303868 2.268291 3.379135 2.273763 23 O 2.508518 3.505638 2.929775 4.565771 3.404010 21 22 23 21 O 0.000000 22 C 3.404011 0.000000 23 O 4.444540 1.217152 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147932 0.7105087 0.5907344 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 452.8162120811 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) = -0.909204810725E-01 A.U. after 11 cycles Convg = 0.4605D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.74D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.24D-03 Max=4.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.04D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.31D-07 Max=8.49D-06 LinEq1: Iter= 8 NonCon= 14 RMS=1.19D-07 Max=1.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.27D-08 Max=9.82D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.81 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 0.000972153 -0.000001333 0.000528211 2 6 0.000856423 -0.000001162 0.000463244 3 6 0.000856498 0.000001044 0.000463299 4 6 0.000972200 0.000001195 0.000528243 5 1 0.000092809 -0.000000467 0.000051653 6 1 0.000092818 0.000000454 0.000051661 7 1 0.000077548 0.000000492 0.000042079 8 1 0.000077537 -0.000000502 0.000042071 9 6 0.000577026 -0.000001553 0.000295486 10 1 0.000050458 0.000001881 -0.000000253 11 1 0.000025309 -0.000000011 0.000033667 12 6 0.000577046 0.000001468 0.000295514 13 1 0.000050455 -0.000001890 -0.000000239 14 1 0.000025322 0.000000010 0.000033669 15 8 0.000133897 -0.000000025 0.000212477 16 6 -0.001696739 -0.000011901 -0.001071387 17 6 -0.001696742 0.000012172 -0.001071397 18 1 -0.000213649 0.000012425 -0.000116559 19 1 -0.000213655 -0.000012391 -0.000116561 20 6 -0.000568527 -0.000007952 -0.000299472 21 8 -0.000239851 -0.000022193 -0.000032995 22 6 -0.000568515 0.000008031 -0.000299455 23 8 -0.000239820 0.000022208 -0.000032955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696742 RMS 0.000457020 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.28595 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.475589 0.723841 -0.580201 2 6 0 1.903683 1.408865 0.422890 3 6 0 1.903379 -1.409091 0.423183 4 6 0 2.475448 -0.724399 -0.580042 5 1 0 2.971814 1.230941 -1.420878 6 1 0 2.971599 -1.231780 -1.420592 7 1 0 1.907157 -2.510604 0.441881 8 1 0 1.907680 2.510381 0.441348 9 6 0 1.232337 -0.760828 1.574800 10 1 0 0.165716 -1.126335 1.607075 11 1 0 1.722202 -1.129672 2.518019 12 6 0 1.232569 0.760986 1.574681 13 1 0 0.166062 1.126819 1.607021 14 1 0 1.722656 1.129832 2.517784 15 8 0 -2.048268 0.000143 0.328387 16 6 0 -0.737709 -0.674615 -1.509882 17 6 0 -0.737578 0.674597 -1.509899 18 1 0 -0.245858 -1.379671 -2.180620 19 1 0 -0.245589 1.379541 -2.180655 20 6 0 -1.561145 1.136951 -0.348860 21 8 0 -1.871819 2.222362 0.105878 22 6 0 -1.561366 -1.136778 -0.348831 23 8 0 -1.872253 -2.222116 0.105934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342582 0.000000 3 C 2.425613 2.817955 0.000000 4 C 1.448239 2.425613 1.342582 0.000000 5 H 1.100058 2.138233 3.392916 2.185574 0.000000 6 H 2.185574 3.392915 2.138232 1.100058 2.462721 7 H 3.439389 3.919516 1.101678 2.134902 4.313063 8 H 2.134902 1.101678 3.919516 3.439389 2.497445 9 C 2.897231 2.546599 1.482149 2.487970 3.995874 10 H 3.680060 3.293944 2.121562 3.206227 4.753886 11 H 3.688098 3.296463 2.121141 3.213970 4.759089 12 C 2.487970 1.482149 2.546599 2.897231 3.495598 13 H 3.206283 2.121567 3.294022 3.680151 4.129317 14 H 3.213915 2.121134 3.296384 3.688006 4.133240 15 O 4.670605 4.196587 4.196479 4.670568 5.456739 16 C 3.625641 3.879877 3.354331 3.345364 4.171286 17 C 3.345326 3.354264 3.879848 3.625653 3.751937 18 H 3.793729 4.378896 3.376370 3.224398 4.212590 19 H 3.224315 3.376193 4.378870 3.793754 3.309233 20 C 4.064406 3.560136 4.368215 4.451084 4.658945 21 O 4.649325 3.875137 5.247880 5.296471 5.174425 22 C 4.451117 4.368343 3.560143 4.064404 5.225428 23 O 5.296525 5.248064 3.875184 4.649325 6.141640 6 7 8 9 10 6 H 0.000000 7 H 2.497445 0.000000 8 H 4.313063 5.020984 0.000000 9 C 3.495598 2.191028 3.527266 0.000000 10 H 4.129269 2.511273 4.197507 1.127971 0.000000 11 H 4.133288 2.500306 4.194872 1.125022 1.803463 12 C 3.995873 3.527266 2.191028 1.521814 2.168226 13 H 4.753995 4.197595 2.511229 2.168223 2.253154 14 H 4.758978 4.194781 2.500347 2.168923 2.888554 15 O 5.456704 4.686375 4.686531 3.590960 2.793872 16 C 3.751983 3.765043 4.577071 3.661117 3.276530 17 C 4.171361 4.577071 3.764951 3.931461 3.711446 18 H 3.309312 3.576590 5.161875 4.083040 3.818404 19 H 4.212718 5.161902 3.576348 4.568248 4.560207 20 C 5.225444 5.095002 3.813592 3.886589 3.454011 21 O 6.141653 6.065848 3.805273 4.548949 4.197488 22 C 4.658913 3.813564 5.095138 3.412693 2.609308 23 O 5.174355 3.805263 6.066047 3.732481 2.758166 11 12 13 14 15 11 H 0.000000 12 C 2.168920 0.000000 13 H 2.888467 1.127970 0.000000 14 H 2.259505 1.125023 1.803465 0.000000 15 O 4.504155 3.591103 2.794201 4.504390 0.000000 16 C 4.741543 3.931599 3.711745 5.052873 2.356288 17 C 5.052726 3.661090 3.276624 4.741543 2.356288 18 H 5.100291 4.568418 4.560526 5.678702 3.383442 19 H 5.678547 4.082905 3.818353 5.100164 3.383442 20 C 4.912936 3.412652 2.609371 4.359019 1.410065 21 O 5.474627 3.732321 2.758007 4.464433 2.240290 22 C 4.358979 3.886834 3.454452 4.913228 1.410066 23 O 4.464493 4.549289 4.198018 5.475030 2.240291 16 17 18 19 20 16 C 0.000000 17 C 1.349212 0.000000 18 H 1.090372 2.216230 0.000000 19 H 2.216230 1.090372 2.759212 0.000000 20 C 2.303864 1.496678 3.379159 2.268262 0.000000 21 O 3.505618 2.508548 4.565793 2.929711 1.217136 22 C 1.496678 2.303864 2.268261 3.379158 2.273730 23 O 2.508548 3.505618 2.929711 4.565792 3.403962 21 22 23 21 O 0.000000 22 C 3.403963 0.000000 23 O 4.444478 1.217136 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1130917 0.7056447 0.5878522 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 452.3242676044 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) = -0.912211263299E-01 A.U. after 11 cycles Convg = 0.5378D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.22D-03 Max=4.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.78D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.66D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=4.70D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.24D-07 Max=8.51D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.18D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.29D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.82 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 0.000950580 -0.000000784 0.000515121 2 6 0.000800660 -0.000001760 0.000429924 3 6 0.000800719 0.000001650 0.000429971 4 6 0.000950633 0.000000650 0.000515158 5 1 0.000092239 -0.000000516 0.000051660 6 1 0.000092248 0.000000504 0.000051668 7 1 0.000071297 0.000000395 0.000038465 8 1 0.000071286 -0.000000404 0.000038456 9 6 0.000518308 -0.000001657 0.000260110 10 1 0.000045718 0.000001696 -0.000002744 11 1 0.000020664 0.000000154 0.000030389 12 6 0.000518337 0.000001580 0.000260144 13 1 0.000045716 -0.000001703 -0.000002729 14 1 0.000020678 -0.000000155 0.000030393 15 8 0.000163710 -0.000000026 0.000209705 16 6 -0.001633639 -0.000012088 -0.001013725 17 6 -0.001633646 0.000012349 -0.001013737 18 1 -0.000206282 0.000012754 -0.000108874 19 1 -0.000206289 -0.000012720 -0.000108876 20 6 -0.000533791 -0.000008021 -0.000280722 21 8 -0.000207696 -0.000022437 -0.000024543 22 6 -0.000533778 0.000008093 -0.000280705 23 8 -0.000207671 0.000022448 -0.000024510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633646 RMS 0.000435626 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.55129 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485749 0.723830 -0.574692 2 6 0 1.912087 1.408852 0.427361 3 6 0 1.911783 -1.409079 0.427654 4 6 0 2.485608 -0.724389 -0.574533 5 1 0 2.983731 1.230909 -1.414335 6 1 0 2.983518 -1.231750 -1.414049 7 1 0 1.915997 -2.510574 0.446620 8 1 0 1.916519 2.510350 0.446086 9 6 0 1.237662 -0.760826 1.577444 10 1 0 0.170890 -1.126211 1.606507 11 1 0 1.724771 -1.129716 2.522058 12 6 0 1.237894 0.760983 1.577325 13 1 0 0.171236 1.126693 1.606456 14 1 0 1.725227 1.129875 2.521824 15 8 0 -2.047089 0.000142 0.330432 16 6 0 -0.754877 -0.674593 -1.520818 17 6 0 -0.754746 0.674578 -1.520836 18 1 0 -0.270288 -1.379746 -2.196722 19 1 0 -0.270020 1.379620 -2.196758 20 6 0 -1.566830 1.136937 -0.351686 21 8 0 -1.873442 2.222333 0.105796 22 6 0 -1.567051 -1.136763 -0.351657 23 8 0 -1.873877 -2.222087 0.105851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342554 0.000000 3 C 2.425579 2.817930 0.000000 4 C 1.448219 2.425579 1.342554 0.000000 5 H 1.100053 2.138207 3.392865 2.185540 0.000000 6 H 2.185540 3.392864 2.138207 1.100053 2.462659 7 H 3.439340 3.919475 1.101666 2.134869 4.312992 8 H 2.134869 1.101666 3.919475 3.439340 2.497415 9 C 2.897173 2.546574 1.482123 2.487911 3.995811 10 H 3.679518 3.293736 2.121420 3.205669 4.753270 11 H 3.688439 3.296539 2.121214 3.214349 4.759487 12 C 2.487911 1.482123 2.546574 2.897173 3.495541 13 H 3.205725 2.121424 3.293815 3.679610 4.128700 14 H 3.214293 2.121207 3.296458 3.688346 4.133689 15 O 4.678631 4.203443 4.203335 4.678595 5.465176 16 C 3.654092 3.904976 3.383355 3.376193 4.197555 17 C 3.376154 3.383287 3.904948 3.654106 3.781145 18 H 3.827761 4.407363 3.413158 3.264346 4.244560 19 H 3.264263 3.412982 4.407339 3.827787 3.349805 20 C 4.079679 3.575432 4.380675 4.465025 4.673934 21 O 4.659519 3.885279 5.255347 5.305406 5.185157 22 C 4.465057 4.380802 3.575440 4.079678 5.238776 23 O 5.305459 5.255531 3.885326 4.659520 6.150651 6 7 8 9 10 6 H 0.000000 7 H 2.497414 0.000000 8 H 4.312992 5.020923 0.000000 9 C 3.495541 2.191009 3.527237 0.000000 10 H 4.128653 2.511414 4.197424 1.127986 0.000000 11 H 4.133738 2.500156 4.194818 1.125012 1.803550 12 C 3.995811 3.527237 2.191008 1.521809 2.168144 13 H 4.753381 4.197514 2.511369 2.168141 2.252904 14 H 4.759376 4.194727 2.500198 2.168945 2.888545 15 O 5.465142 4.692893 4.693048 3.594955 2.795795 16 C 3.781193 3.791465 4.598796 3.684681 3.292593 17 C 4.197631 4.598798 3.791371 3.953405 3.725576 18 H 3.349886 3.611907 5.186464 4.111120 3.837118 19 H 4.244690 5.186494 3.611665 4.593387 4.575851 20 C 5.238793 5.106046 3.828371 3.897206 3.460640 21 O 6.150664 6.072595 3.816092 4.554553 4.200497 22 C 4.673904 3.828345 5.106181 3.424788 2.618198 23 O 5.185089 3.816083 6.072793 3.739324 2.762967 11 12 13 14 15 11 H 0.000000 12 C 2.168942 0.000000 13 H 2.888456 1.127985 0.000000 14 H 2.259591 1.125013 1.803551 0.000000 15 O 4.506299 3.595098 2.796126 4.506535 0.000000 16 C 4.764519 3.953543 3.725877 5.074443 2.356313 17 C 5.074296 3.684655 3.292690 4.764521 2.356312 18 H 5.129295 4.593557 4.576171 5.704819 3.383434 19 H 5.704663 4.110987 3.837071 5.129171 3.383433 20 C 4.922475 3.424748 2.618262 4.369754 1.410048 21 O 5.479205 3.739165 2.762809 4.470020 2.240255 22 C 4.369712 3.897451 3.461081 4.922767 1.410049 23 O 4.470078 4.554894 4.201027 5.479610 2.240255 16 17 18 19 20 16 C 0.000000 17 C 1.349171 0.000000 18 H 1.090373 2.216251 0.000000 19 H 2.216251 1.090373 2.759365 0.000000 20 C 2.303861 1.496719 3.379182 2.268237 0.000000 21 O 3.505601 2.508577 4.565814 2.929655 1.217122 22 C 1.496719 2.303861 2.268237 3.379182 2.273700 23 O 2.508576 3.505601 2.929655 4.565814 3.403919 21 22 23 21 O 0.000000 22 C 3.403919 0.000000 23 O 4.444420 1.217121 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114654 0.7008835 0.5850036 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 451.8434532494 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) = -0.915076304741E-01 A.U. after 11 cycles Convg = 0.6137D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924779 -0.000000197 0.000500508 2 6 0.000748811 -0.000002352 0.000399280 3 6 0.000748865 0.000002248 0.000399325 4 6 0.000924824 0.000000067 0.000500542 5 1 0.000090980 -0.000000579 0.000051370 6 1 0.000090987 0.000000568 0.000051377 7 1 0.000065735 0.000000342 0.000035273 8 1 0.000065727 -0.000000351 0.000035265 9 6 0.000464266 -0.000001792 0.000227758 10 1 0.000041403 0.000001561 -0.000005094 11 1 0.000016304 0.000000296 0.000027352 12 6 0.000464300 0.000001723 0.000227795 13 1 0.000041401 -0.000001567 -0.000005076 14 1 0.000016321 -0.000000298 0.000027355 15 8 0.000188841 -0.000000028 0.000204037 16 6 -0.001570000 -0.000012204 -0.000956760 17 6 -0.001570010 0.000012456 -0.000956773 18 1 -0.000198752 0.000013007 -0.000101333 19 1 -0.000198759 -0.000012975 -0.000101335 20 6 -0.000500527 -0.000008043 -0.000263090 21 8 -0.000177502 -0.000022756 -0.000017366 22 6 -0.000500515 0.000008111 -0.000263075 23 8 -0.000177479 0.000022763 -0.000017334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570010 RMS 0.000414724 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.81663 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496114 0.723819 -0.569084 2 6 0 1.920345 1.408838 0.431727 3 6 0 1.920042 -1.409067 0.432021 4 6 0 2.495974 -0.724380 -0.568924 5 1 0 2.996066 1.230881 -1.407560 6 1 0 2.995853 -1.231723 -1.407273 7 1 0 1.924572 -2.510545 0.451193 8 1 0 1.925092 2.510320 0.450658 9 6 0 1.242664 -0.760824 1.579871 10 1 0 0.175757 -1.126098 1.605621 11 1 0 1.726907 -1.129749 2.525935 12 6 0 1.242897 0.760980 1.579752 13 1 0 0.176103 1.126580 1.605572 14 1 0 1.727365 1.129908 2.525701 15 8 0 -2.045662 0.000142 0.332542 16 6 0 -0.772182 -0.674573 -1.531681 17 6 0 -0.772051 0.674561 -1.531699 18 1 0 -0.294934 -1.379813 -2.212699 19 1 0 -0.294666 1.379691 -2.212735 20 6 0 -1.572433 1.136924 -0.354460 21 8 0 -1.874901 2.222306 0.105769 22 6 0 -1.572654 -1.136750 -0.354431 23 8 0 -1.875335 -2.222060 0.105825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342529 0.000000 3 C 2.425546 2.817905 0.000000 4 C 1.448199 2.425546 1.342529 0.000000 5 H 1.100048 2.138182 3.392817 2.185508 0.000000 6 H 2.185508 3.392817 2.138182 1.100048 2.462604 7 H 3.439293 3.919434 1.101655 2.134836 4.312926 8 H 2.134836 1.101655 3.919434 3.439293 2.497384 9 C 2.897120 2.546550 1.482099 2.487857 3.995754 10 H 3.679076 3.293557 2.121306 3.205220 4.752763 11 H 3.688704 3.296596 2.121272 3.214645 4.759803 12 C 2.487857 1.482099 2.546550 2.897121 3.495490 13 H 3.205277 2.121311 3.293638 3.679169 4.128200 14 H 3.214588 2.121266 3.296515 3.688610 4.134046 15 O 4.686616 4.209926 4.209819 4.686580 5.473728 16 C 3.682913 3.930047 3.412282 3.407378 4.224434 17 C 3.407339 3.412213 3.930020 3.682928 3.810985 18 H 3.862213 4.435880 3.449858 3.304657 4.277224 19 H 3.304574 3.449682 4.435858 3.862240 3.391071 20 C 4.095094 3.590477 4.392949 4.479105 4.689246 21 O 4.669760 3.895108 5.262594 5.314387 5.196095 22 C 4.479137 4.393075 3.590486 4.095093 5.252424 23 O 5.314440 5.262777 3.895157 4.669762 6.159844 6 7 8 9 10 6 H 0.000000 7 H 2.497384 0.000000 8 H 4.312925 5.020865 0.000000 9 C 3.495489 2.190990 3.527210 0.000000 10 H 4.128152 2.511524 4.197339 1.127999 0.000000 11 H 4.134096 2.500045 4.194777 1.125004 1.803624 12 C 3.995753 3.527209 2.190990 1.521803 2.168068 13 H 4.752875 4.197430 2.511479 2.168065 2.252678 14 H 4.759690 4.194684 2.500087 2.168962 2.888529 15 O 5.473694 4.698978 4.699132 3.598332 2.797115 16 C 3.811034 3.817730 4.620443 3.707937 3.308342 17 C 4.224512 4.620447 3.817635 3.975081 3.739450 18 H 3.391154 3.647065 5.211058 4.138954 3.855579 19 H 4.277355 5.211091 3.646822 4.618338 4.591309 20 C 5.252442 5.116850 3.842801 3.907410 3.466894 21 O 6.159859 6.079078 3.826467 4.559742 4.203161 22 C 4.689217 3.842777 5.116983 3.436402 2.626568 23 O 5.196028 3.826460 6.079275 3.745656 2.767218 11 12 13 14 15 11 H 0.000000 12 C 2.168959 0.000000 13 H 2.888439 1.127998 0.000000 14 H 2.259657 1.125005 1.803625 0.000000 15 O 4.507761 3.598476 2.797447 4.507999 0.000000 16 C 4.787157 3.975219 3.739752 5.095707 2.356336 17 C 5.095558 3.707912 3.308441 4.787161 2.356336 18 H 5.158006 4.618507 4.591631 5.730692 3.383427 19 H 5.730536 4.138824 3.855536 5.157884 3.383427 20 C 4.931544 3.436363 2.626635 4.379959 1.410032 21 O 5.483292 3.745498 2.767063 4.475010 2.240222 22 C 4.379915 3.907655 3.467337 4.931838 1.410032 23 O 4.475067 4.560083 4.203692 5.483697 2.240222 16 17 18 19 20 16 C 0.000000 17 C 1.349133 0.000000 18 H 1.090374 2.216271 0.000000 19 H 2.216271 1.090374 2.759504 0.000000 20 C 2.303860 1.496757 3.379205 2.268218 0.000000 21 O 3.505586 2.508604 4.565835 2.929608 1.217108 22 C 1.496757 2.303860 2.268217 3.379204 2.273674 23 O 2.508604 3.505586 2.929608 4.565835 3.403878 21 22 23 21 O 0.000000 22 C 3.403879 0.000000 23 O 4.444366 1.217107 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099133 0.6962233 0.5821888 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 451.3736965699 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) = -0.917802625891E-01 A.U. after 11 cycles Convg = 0.6809D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.18D-03 Max=4.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=8.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=4.75D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.11D-07 Max=8.55D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.05D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.25D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=1.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.86 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 0.000895367 0.000000406 0.000484564 2 6 0.000700155 -0.000002940 0.000370858 3 6 0.000700204 0.000002843 0.000370900 4 6 0.000895407 -0.000000531 0.000484597 5 1 0.000089127 -0.000000652 0.000050818 6 1 0.000089135 0.000000641 0.000050826 7 1 0.000060732 0.000000319 0.000032424 8 1 0.000060724 -0.000000327 0.000032416 9 6 0.000414531 -0.000001955 0.000198164 10 1 0.000037482 0.000001467 -0.000007256 11 1 0.000012258 0.000000423 0.000024512 12 6 0.000414572 0.000001892 0.000198206 13 1 0.000037481 -0.000001472 -0.000007239 14 1 0.000012276 -0.000000426 0.000024517 15 8 0.000209603 -0.000000032 0.000195930 16 6 -0.001505633 -0.000012265 -0.000900411 17 6 -0.001505643 0.000012509 -0.000900423 18 1 -0.000191078 0.000013200 -0.000093929 19 1 -0.000191085 -0.000013169 -0.000093930 20 6 -0.000468529 -0.000008008 -0.000246439 21 8 -0.000149295 -0.000023148 -0.000011355 22 6 -0.000468517 0.000008072 -0.000246423 23 8 -0.000149275 0.000023152 -0.000011327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505643 RMS 0.000394187 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.08197 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506660 0.723809 -0.563385 2 6 0 1.928469 1.408825 0.436000 3 6 0 1.928166 -1.409054 0.436294 4 6 0 2.506520 -0.724371 -0.563225 5 1 0 3.008776 1.230855 -1.400570 6 1 0 3.008564 -1.231700 -1.400282 7 1 0 1.932918 -2.510518 0.455622 8 1 0 1.933437 2.510292 0.455086 9 6 0 1.247356 -0.760821 1.582088 10 1 0 0.180326 -1.125995 1.604409 11 1 0 1.728610 -1.129775 2.529658 12 6 0 1.247589 0.760977 1.581971 13 1 0 0.180673 1.126477 1.604363 14 1 0 1.729071 1.129933 2.529424 15 8 0 -2.043999 0.000142 0.334700 16 6 0 -0.789616 -0.674555 -1.542460 17 6 0 -0.789486 0.674546 -1.542478 18 1 0 -0.319780 -1.379873 -2.228536 19 1 0 -0.319512 1.379755 -2.228572 20 6 0 -1.577955 1.136913 -0.357185 21 8 0 -1.876193 2.222280 0.105796 22 6 0 -1.578176 -1.136738 -0.357155 23 8 0 -1.876627 -2.222035 0.105852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342506 0.000000 3 C 2.425514 2.817879 0.000000 4 C 1.448179 2.425514 1.342507 0.000000 5 H 1.100043 2.138160 3.392773 2.185479 0.000000 6 H 2.185478 3.392773 2.138160 1.100043 2.462555 7 H 3.439248 3.919395 1.101644 2.134805 4.312864 8 H 2.134805 1.101644 3.919395 3.439248 2.497353 9 C 2.897072 2.546526 1.482077 2.487809 3.995701 10 H 3.678714 3.293402 2.121217 3.204859 4.752344 11 H 3.688909 3.296640 2.121319 3.214875 4.760052 12 C 2.487809 1.482077 2.546526 2.897073 3.495442 13 H 3.204916 2.121222 3.293484 3.678809 4.127794 14 H 3.214818 2.121312 3.296558 3.688814 4.134330 15 O 4.694544 4.216058 4.215952 4.694509 5.482367 16 C 3.712067 3.955093 3.441119 3.438881 4.251882 17 C 3.438841 3.441049 3.955068 3.712083 3.841407 18 H 3.897046 4.464439 3.486464 3.345283 4.310535 19 H 3.345200 3.486289 4.464418 3.897074 3.432966 20 C 4.110627 3.605286 4.405047 4.493302 4.704846 21 O 4.680024 3.904638 5.269627 5.323393 5.207205 22 C 4.493334 4.405172 3.605295 4.110627 5.266340 23 O 5.323446 5.269810 3.904687 4.680026 6.169191 6 7 8 9 10 6 H 0.000000 7 H 2.497353 0.000000 8 H 4.312863 5.020811 0.000000 9 C 3.495442 2.190973 3.527184 0.000000 10 H 4.127745 2.511612 4.197253 1.128009 0.000000 11 H 4.134380 2.499964 4.194746 1.124998 1.803686 12 C 3.995701 3.527183 2.190972 1.521798 2.167999 13 H 4.752458 4.197345 2.511566 2.167995 2.252472 14 H 4.759938 4.194651 2.500007 2.168974 2.888508 15 O 5.482334 4.704668 4.704821 3.601120 2.797851 16 C 3.841458 3.843863 4.642032 3.730885 3.323759 17 C 4.251961 4.642038 3.843766 3.996488 3.753050 18 H 3.433050 3.682079 5.235666 4.166533 3.873761 19 H 4.310667 5.235701 3.681836 4.643089 4.606557 20 C 5.266359 5.127439 3.856919 3.917213 3.472774 21 O 6.169206 6.085317 3.836435 4.564526 4.205480 22 C 4.704818 3.856897 5.127571 3.447551 2.634422 23 O 5.207139 3.836430 6.085513 3.751492 2.770926 11 12 13 14 15 11 H 0.000000 12 C 2.168971 0.000000 13 H 2.888417 1.128008 0.000000 14 H 2.259708 1.124999 1.803687 0.000000 15 O 4.508562 3.601264 2.798185 4.508802 0.000000 16 C 4.809453 3.996626 3.753354 5.116659 2.356357 17 C 5.116510 3.730861 3.323861 4.809459 2.356357 18 H 5.186411 4.643258 4.606881 5.756310 3.383423 19 H 5.756153 4.166405 3.873722 5.186293 3.383423 20 C 4.940153 3.447513 2.634492 4.389644 1.410017 21 O 5.486893 3.751335 2.770773 4.479411 2.240191 22 C 4.389598 3.917458 3.473218 4.940447 1.410018 23 O 4.479465 4.564867 4.206013 5.487299 2.240191 16 17 18 19 20 16 C 0.000000 17 C 1.349101 0.000000 18 H 1.090376 2.216289 0.000000 19 H 2.216289 1.090376 2.759629 0.000000 20 C 2.303860 1.496792 3.379227 2.268202 0.000000 21 O 3.505574 2.508629 4.565856 2.929569 1.217095 22 C 1.496792 2.303860 2.268202 3.379227 2.273651 23 O 2.508629 3.505574 2.929569 4.565855 3.403842 21 22 23 21 O 0.000000 22 C 3.403842 0.000000 23 O 4.444315 1.217094 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084348 0.6916622 0.5794078 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 450.9148976963 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) = -0.920392332796E-01 A.U. after 11 cycles Convg = 0.7100D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.16D-03 Max=4.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.62D-04 Max=8.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.40D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.92D-06 Max=5.01D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.04D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.16D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.88 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 0.000862972 0.000000996 0.000467505 2 6 0.000654171 -0.000003521 0.000344318 3 6 0.000654214 0.000003430 0.000344358 4 6 0.000863012 -0.000001116 0.000467538 5 1 0.000086779 -0.000000734 0.000050041 6 1 0.000086787 0.000000724 0.000050049 7 1 0.000056171 0.000000316 0.000029848 8 1 0.000056163 -0.000000324 0.000029840 9 6 0.000368757 -0.000002138 0.000171090 10 1 0.000033928 0.000001403 -0.000009207 11 1 0.000008539 0.000000538 0.000021837 12 6 0.000368804 0.000002081 0.000171135 13 1 0.000033927 -0.000001406 -0.000009189 14 1 0.000008558 -0.000000540 0.000021843 15 8 0.000226337 -0.000000030 0.000185836 16 6 -0.001440538 -0.000012290 -0.000844725 17 6 -0.001440549 0.000012525 -0.000844738 18 1 -0.000183300 0.000013347 -0.000086669 19 1 -0.000183307 -0.000013317 -0.000086670 20 6 -0.000437681 -0.000007941 -0.000230603 21 8 -0.000123049 -0.000023582 -0.000006437 22 6 -0.000437667 0.000007997 -0.000230591 23 8 -0.000123030 0.000023583 -0.000006411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440549 RMS 0.000373958 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.34732 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517364 0.723799 -0.557602 2 6 0 1.936469 1.408812 0.440187 3 6 0 1.936166 -1.409042 0.440482 4 6 0 2.517225 -0.724362 -0.557442 5 1 0 3.021824 1.230832 -1.393378 6 1 0 3.021614 -1.231679 -1.393089 7 1 0 1.941063 -2.510493 0.459925 8 1 0 1.941581 2.510266 0.459388 9 6 0 1.251747 -0.760819 1.584102 10 1 0 0.184608 -1.125901 1.602867 11 1 0 1.729883 -1.129794 2.533236 12 6 0 1.251981 0.760974 1.583985 13 1 0 0.184955 1.126382 1.602823 14 1 0 1.730346 1.129952 2.533002 15 8 0 -2.042109 0.000142 0.336893 16 6 0 -0.807175 -0.674539 -1.553148 17 6 0 -0.807044 0.674533 -1.553166 18 1 0 -0.344816 -1.379927 -2.244219 19 1 0 -0.344549 1.379813 -2.244256 20 6 0 -1.583396 1.136903 -0.359862 21 8 0 -1.877318 2.222257 0.105871 22 6 0 -1.583617 -1.136727 -0.359832 23 8 0 -1.877752 -2.222011 0.105927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342485 0.000000 3 C 2.425484 2.817854 0.000000 4 C 1.448161 2.425484 1.342485 0.000000 5 H 1.100039 2.138139 3.392733 2.185451 0.000000 6 H 2.185451 3.392732 2.138139 1.100039 2.462511 7 H 3.439204 3.919357 1.101633 2.134774 4.312806 8 H 2.134774 1.101633 3.919357 3.439204 2.497322 9 C 2.897029 2.546504 1.482056 2.487765 3.995653 10 H 3.678419 3.293267 2.121147 3.204570 4.751997 11 H 3.689067 3.296673 2.121356 3.215053 4.760249 12 C 2.487765 1.482056 2.546504 2.897029 3.495398 13 H 3.204628 2.121153 3.293350 3.678516 4.127464 14 H 3.214995 2.121349 3.296589 3.688971 4.134557 15 O 4.702403 4.221860 4.221754 4.702368 5.491071 16 C 3.741526 3.980115 3.469867 3.470669 4.279860 17 C 3.470629 3.469797 3.980091 3.741542 3.872368 18 H 3.932227 4.493035 3.522974 3.386187 4.344452 19 H 3.386104 3.522800 4.493016 3.932257 3.475436 20 C 4.126256 3.619870 4.416980 4.507598 4.720703 21 O 4.690288 3.913877 5.276453 5.332406 5.218455 22 C 4.507628 4.417103 3.619880 4.126257 5.280497 23 O 5.332458 5.276636 3.913926 4.690291 6.178665 6 7 8 9 10 6 H 0.000000 7 H 2.497322 0.000000 8 H 4.312805 5.020759 0.000000 9 C 3.495398 2.190956 3.527159 0.000000 10 H 4.127414 2.511682 4.197166 1.128018 0.000000 11 H 4.134607 2.499909 4.194722 1.124994 1.803740 12 C 3.995653 3.527158 2.190956 1.521794 2.167934 13 H 4.752112 4.197260 2.511636 2.167931 2.252282 14 H 4.760133 4.194627 2.499952 2.168983 2.888483 15 O 5.491039 4.709998 4.710150 3.603343 2.798023 16 C 3.872421 3.869884 4.663576 3.753524 3.338831 17 C 4.279941 4.663584 3.869785 4.017625 3.766362 18 H 3.475522 3.716964 5.260295 4.193847 3.891644 19 H 4.344586 5.260332 3.716720 4.667633 4.621576 20 C 5.280517 5.137836 3.870757 3.926625 3.478279 21 O 6.178680 6.091331 3.846026 4.568913 4.207457 22 C 4.720677 3.870737 5.137967 3.458248 2.641765 23 O 5.218391 3.846022 6.091526 3.756841 2.774097 11 12 13 14 15 11 H 0.000000 12 C 2.168980 0.000000 13 H 2.888391 1.128017 0.000000 14 H 2.259747 1.124994 1.803741 0.000000 15 O 4.508725 3.603489 2.798358 4.508968 0.000000 16 C 4.831403 4.017764 3.766668 5.137298 2.356377 17 C 5.137147 3.753502 3.338937 4.831411 2.356377 18 H 5.214501 4.667801 4.621902 5.781664 3.383420 19 H 5.781507 4.193721 3.891609 5.214386 3.383420 20 C 4.948308 3.458211 2.641838 4.398818 1.410004 21 O 5.490014 3.756685 2.773947 4.483229 2.240161 22 C 4.398770 3.926870 3.478724 4.948604 1.410004 23 O 4.483280 4.569255 4.207992 5.490422 2.240161 16 17 18 19 20 16 C 0.000000 17 C 1.349072 0.000000 18 H 1.090379 2.216306 0.000000 19 H 2.216306 1.090379 2.759740 0.000000 20 C 2.303861 1.496825 3.379248 2.268191 0.000000 21 O 3.505563 2.508653 4.565875 2.929537 1.217082 22 C 1.496825 2.303861 2.268190 3.379248 2.273630 23 O 2.508653 3.505563 2.929537 4.565874 3.403808 21 22 23 21 O 0.000000 22 C 3.403808 0.000000 23 O 4.444268 1.217082 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070295 0.6871983 0.5766605 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 450.4669531858 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) = -0.922847345095E-01 A.U. after 11 cycles Convg = 0.6385D-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=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=4.94D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.69D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.88D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.97D-07 Max=9.08D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.40D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.90 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 0.000828232 0.000001578 0.000449580 2 6 0.000610474 -0.000004099 0.000319385 3 6 0.000610510 0.000004014 0.000319423 4 6 0.000828270 -0.000001693 0.000449614 5 1 0.000084022 -0.000000823 0.000049078 6 1 0.000084029 0.000000813 0.000049085 7 1 0.000051977 0.000000327 0.000027500 8 1 0.000051969 -0.000000334 0.000027493 9 6 0.000326645 -0.000002341 0.000146320 10 1 0.000030711 0.000001368 -0.000010937 11 1 0.000005142 0.000000641 0.000019305 12 6 0.000326696 0.000002288 0.000146367 13 1 0.000030710 -0.000001369 -0.000010919 14 1 0.000005162 -0.000000643 0.000019312 15 8 0.000239411 -0.000000033 0.000174199 16 6 -0.001374889 -0.000012295 -0.000789854 17 6 -0.001374902 0.000012520 -0.000789869 18 1 -0.000175462 0.000013462 -0.000079568 19 1 -0.000175469 -0.000013433 -0.000079568 20 6 -0.000407909 -0.000007836 -0.000215499 21 8 -0.000098724 -0.000024051 -0.000002493 22 6 -0.000407897 0.000007896 -0.000215485 23 8 -0.000098707 0.000024046 -0.000002470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374902 RMS 0.000354029 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.61266 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528208 0.723789 -0.551741 2 6 0 1.944352 1.408799 0.444295 3 6 0 1.944050 -1.409030 0.444590 4 6 0 2.528069 -0.724354 -0.551580 5 1 0 3.035183 1.230812 -1.385995 6 1 0 3.034974 -1.231660 -1.385705 7 1 0 1.949030 -2.510469 0.464117 8 1 0 1.949547 2.510240 0.463579 9 6 0 1.255847 -0.760817 1.585917 10 1 0 0.188611 -1.125812 1.600991 11 1 0 1.730728 -1.129809 2.536673 12 6 0 1.256081 0.760972 1.585801 13 1 0 0.188959 1.126293 1.600950 14 1 0 1.731194 1.129967 2.536440 15 8 0 -2.040002 0.000141 0.339109 16 6 0 -0.824851 -0.674525 -1.563738 17 6 0 -0.824721 0.674521 -1.563757 18 1 0 -0.370036 -1.379974 -2.259740 19 1 0 -0.369770 1.379865 -2.259777 20 6 0 -1.588757 1.136894 -0.362493 21 8 0 -1.878275 2.222234 0.105991 22 6 0 -1.588978 -1.136718 -0.362463 23 8 0 -1.878709 -2.221989 0.106047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342466 0.000000 3 C 2.425456 2.817829 0.000000 4 C 1.448143 2.425456 1.342466 0.000000 5 H 1.100034 2.138119 3.392695 2.185426 0.000000 6 H 2.185426 3.392695 2.138119 1.100034 2.462472 7 H 3.439163 3.919320 1.101623 2.134744 4.312752 8 H 2.134744 1.101623 3.919321 3.439163 2.497292 9 C 2.896989 2.546482 1.482036 2.487725 3.995609 10 H 3.678178 3.293148 2.121095 3.204340 4.751709 11 H 3.689187 3.296696 2.121386 3.215191 4.760405 12 C 2.487725 1.482036 2.546482 2.896989 3.495358 13 H 3.204399 2.121100 3.293232 3.678277 4.127197 14 H 3.215132 2.121380 3.296612 3.689090 4.134737 15 O 4.710183 4.227346 4.227241 4.710148 5.499821 16 C 3.771262 4.005112 3.498528 3.502716 4.308336 17 C 3.502675 3.498457 4.005089 3.771280 3.903833 18 H 3.967732 4.521665 3.559388 3.427340 4.378944 19 H 3.427258 3.559214 4.521648 3.967763 3.518439 20 C 4.141965 3.634240 4.428752 4.521975 4.736792 21 O 4.700536 3.922831 5.283077 5.341409 5.229819 22 C 4.522005 4.428875 3.634250 4.141966 5.294872 23 O 5.341461 5.283259 3.922882 4.700540 6.188244 6 7 8 9 10 6 H 0.000000 7 H 2.497292 0.000000 8 H 4.312751 5.020710 0.000000 9 C 3.495357 2.190941 3.527135 0.000000 10 H 4.127146 2.511739 4.197080 1.128025 0.000000 11 H 4.134788 2.499873 4.194706 1.124990 1.803785 12 C 3.995608 3.527134 2.190940 1.521789 2.167874 13 H 4.751826 4.197175 2.511692 2.167870 2.252105 14 H 4.760288 4.194609 2.499917 2.168989 2.888454 15 O 5.499791 4.714994 4.715145 3.605025 2.797648 16 C 3.903888 3.895806 4.685086 3.775855 3.353547 17 C 4.308419 4.685096 3.895705 4.038490 3.779374 18 H 3.518526 3.751731 5.284951 4.220892 3.909210 19 H 4.379080 5.284991 3.751486 4.691962 4.636349 20 C 5.294894 5.148056 3.884337 3.935655 3.483410 21 O 6.188260 6.097131 3.855261 4.572909 4.209093 22 C 4.736767 3.884318 5.148185 3.468503 2.648602 23 O 5.229757 3.855259 6.097325 3.761712 2.776737 11 12 13 14 15 11 H 0.000000 12 C 2.168986 0.000000 13 H 2.888361 1.128024 0.000000 14 H 2.259776 1.124991 1.803786 0.000000 15 O 4.508268 3.605172 2.797986 4.508513 0.000000 16 C 4.853003 4.038628 3.779683 5.157617 2.356394 17 C 5.157465 3.775833 3.353656 4.853013 2.356394 18 H 5.242267 4.692130 4.636677 5.806747 3.383418 19 H 5.806589 4.220768 3.909180 5.242155 3.383418 20 C 4.956015 3.468468 2.648678 4.407486 1.409991 21 O 5.492660 3.761557 2.776589 4.486469 2.240133 22 C 4.407435 3.935901 3.483858 4.956313 1.409991 23 O 4.486517 4.573252 4.209629 5.493070 2.240133 16 17 18 19 20 16 C 0.000000 17 C 1.349046 0.000000 18 H 1.090382 2.216322 0.000000 19 H 2.216322 1.090382 2.759839 0.000000 20 C 2.303862 1.496855 3.379268 2.268182 0.000000 21 O 3.505554 2.508675 4.565892 2.929510 1.217070 22 C 1.496855 2.303862 2.268182 3.379268 2.273612 23 O 2.508674 3.505554 2.929510 4.565892 3.403777 21 22 23 21 O 0.000000 22 C 3.403778 0.000000 23 O 4.444224 1.217070 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1056972 0.6828297 0.5739469 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 450.0297772979 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) = -0.925169711404E-01 A.U. after 11 cycles Convg = 0.6155D-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=3.51D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=4.98D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.85D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.90D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=1.02D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.30D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.93 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 0.000791776 0.000002141 0.000431044 2 6 0.000568813 -0.000004678 0.000295872 3 6 0.000568849 0.000004599 0.000295910 4 6 0.000791811 -0.000002251 0.000431077 5 1 0.000080938 -0.000000918 0.000047965 6 1 0.000080945 0.000000909 0.000047973 7 1 0.000048078 0.000000347 0.000025338 8 1 0.000048070 -0.000000353 0.000025331 9 6 0.000287905 -0.000002561 0.000123658 10 1 0.000027809 0.000001349 -0.000012446 11 1 0.000002061 0.000000741 0.000016898 12 6 0.000287962 0.000002513 0.000123707 13 1 0.000027808 -0.000001350 -0.000012426 14 1 0.000002082 -0.000000743 0.000016906 15 8 0.000249227 -0.000000029 0.000161444 16 6 -0.001308991 -0.000012286 -0.000736025 17 6 -0.001309005 0.000012501 -0.000736037 18 1 -0.000167613 0.000013557 -0.000072640 19 1 -0.000167620 -0.000013529 -0.000072640 20 6 -0.000379196 -0.000007702 -0.000201074 21 8 -0.000076273 -0.000024550 0.000000603 22 6 -0.000379181 0.000007753 -0.000201064 23 8 -0.000076257 0.000024544 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309005 RMS 0.000334440 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 10.87800 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539176 0.723780 -0.545806 2 6 0 1.952125 1.408786 0.448329 3 6 0 1.951824 -1.409019 0.448624 4 6 0 2.539038 -0.724347 -0.545644 5 1 0 3.048826 1.230794 -1.378428 6 1 0 3.048619 -1.231644 -1.378137 7 1 0 1.956836 -2.510446 0.468209 8 1 0 1.957352 2.510217 0.467670 9 6 0 1.259660 -0.760815 1.587536 10 1 0 0.192342 -1.125729 1.598778 11 1 0 1.731147 -1.129820 2.539971 12 6 0 1.259895 0.760969 1.587420 13 1 0 0.192690 1.126210 1.598740 14 1 0 1.731616 1.129977 2.539739 15 8 0 -2.037686 0.000141 0.341338 16 6 0 -0.842639 -0.674512 -1.574223 17 6 0 -0.842509 0.674511 -1.574242 18 1 0 -0.395436 -1.380017 -2.275090 19 1 0 -0.395170 1.379911 -2.275127 20 6 0 -1.594036 1.136887 -0.365079 21 8 0 -1.879062 2.222214 0.106153 22 6 0 -1.594257 -1.136710 -0.365050 23 8 0 -1.879495 -2.221969 0.106210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342448 0.000000 3 C 2.425429 2.817805 0.000000 4 C 1.448127 2.425429 1.342448 0.000000 5 H 1.100030 2.138101 3.392661 2.185403 0.000000 6 H 2.185403 3.392660 2.138101 1.100030 2.462438 7 H 3.439123 3.919285 1.101613 2.134715 4.312701 8 H 2.134715 1.101613 3.919286 3.439123 2.497262 9 C 2.896952 2.546462 1.482018 2.487689 3.995568 10 H 3.677983 3.293043 2.121057 3.204159 4.751469 11 H 3.689278 3.296714 2.121411 3.215295 4.760529 12 C 2.487689 1.482018 2.546462 2.896952 3.495320 13 H 3.204220 2.121062 3.293129 3.678083 4.126982 14 H 3.215235 2.121404 3.296628 3.689178 4.134881 15 O 4.717875 4.232531 4.232426 4.717841 5.508603 16 C 3.801255 4.030081 3.527100 3.534997 4.337284 17 C 3.534955 3.527028 4.030060 3.801274 3.935770 18 H 4.003540 4.550326 3.595704 3.468721 4.413986 19 H 3.468638 3.595530 4.550311 4.003572 3.561940 20 C 4.157736 3.648400 4.440368 4.536419 4.753090 21 O 4.710752 3.931506 5.289501 5.350389 5.241276 22 C 4.536449 4.440490 3.648411 4.157738 5.309447 23 O 5.350441 5.289682 3.931557 4.710756 6.197909 6 7 8 9 10 6 H 0.000000 7 H 2.497262 0.000000 8 H 4.312700 5.020663 0.000000 9 C 3.495320 2.190926 3.527112 0.000000 10 H 4.126930 2.511786 4.196995 1.128033 0.000000 11 H 4.134933 2.499853 4.194696 1.124988 1.803824 12 C 3.995568 3.527112 2.190925 1.521784 2.167817 13 H 4.751588 4.197091 2.511737 2.167813 2.251939 14 H 4.760409 4.194597 2.499898 2.168993 2.888423 15 O 5.508573 4.719677 4.719827 3.606183 2.796741 16 C 3.935827 3.921638 4.706567 3.797872 3.367895 17 C 4.337368 4.706580 3.921535 4.059078 3.792075 18 H 3.562029 3.786389 5.309638 4.247662 3.926448 19 H 4.414124 5.309680 3.786144 4.716072 4.650864 20 C 5.309470 5.158110 3.897674 3.944308 3.488168 21 O 6.197925 6.102726 3.864157 4.576520 4.210388 22 C 4.753067 3.897657 5.158238 3.478323 2.654934 23 O 5.241215 3.864156 6.102919 3.766111 2.778850 11 12 13 14 15 11 H 0.000000 12 C 2.168990 0.000000 13 H 2.888327 1.128032 0.000000 14 H 2.259797 1.124989 1.803825 0.000000 15 O 4.507205 3.606330 2.797082 4.507453 0.000000 16 C 4.874246 4.059217 3.792387 5.177611 2.356410 17 C 5.177458 3.797852 3.368008 4.874260 2.356410 18 H 5.269703 4.716240 4.651195 5.831552 3.383418 19 H 5.831393 4.247540 3.926422 5.269594 3.383417 20 C 4.963278 3.478289 2.655013 4.415652 1.409979 21 O 5.494835 3.765958 2.778704 4.489133 2.240107 22 C 4.415598 3.944554 3.488618 4.963577 1.409980 23 O 4.489178 4.576863 4.210926 5.495246 2.240107 16 17 18 19 20 16 C 0.000000 17 C 1.349023 0.000000 18 H 1.090386 2.216337 0.000000 19 H 2.216337 1.090386 2.759928 0.000000 20 C 2.303865 1.496882 3.379288 2.268176 0.000000 21 O 3.505546 2.508694 4.565909 2.929488 1.217059 22 C 1.496882 2.303865 2.268176 3.379288 2.273597 23 O 2.508694 3.505546 2.929488 4.565909 3.403750 21 22 23 21 O 0.000000 22 C 3.403750 0.000000 23 O 4.444182 1.217059 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044383 0.6785552 0.5712670 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 449.6033169789 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) = -0.927361839058E-01 A.U. after 11 cycles Convg = 0.6755D-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=3.58D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=5.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.70D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.81D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.84D-07 Max=9.22D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.01D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=9.44D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.38D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.96 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 0.000754155 0.000002687 0.000412131 2 6 0.000529063 -0.000005261 0.000273656 3 6 0.000529093 0.000005186 0.000273693 4 6 0.000754192 -0.000002792 0.000412166 5 1 0.000077618 -0.000001019 0.000046749 6 1 0.000077625 0.000001010 0.000046757 7 1 0.000044448 0.000000374 0.000023340 8 1 0.000044441 -0.000000380 0.000023332 9 6 0.000252287 -0.000002798 0.000102930 10 1 0.000025195 0.000001351 -0.000013737 11 1 -0.000000717 0.000000834 0.000014599 12 6 0.000252344 0.000002754 0.000102981 13 1 0.000025194 -0.000001351 -0.000013717 14 1 -0.000000696 -0.000000836 0.000014608 15 8 0.000256171 -0.000000036 0.000147955 16 6 -0.001243235 -0.000012282 -0.000683491 17 6 -0.001243241 0.000012488 -0.000683499 18 1 -0.000159811 0.000013643 -0.000065910 19 1 -0.000159817 -0.000013617 -0.000065909 20 6 -0.000351536 -0.000007542 -0.000187308 21 8 -0.000055629 -0.000025074 0.000002973 22 6 -0.000351528 0.000007596 -0.000187297 23 8 -0.000055615 0.000025065 0.000002997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243241 RMS 0.000315254 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 11.14335 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550257 0.723772 -0.539799 2 6 0 1.959790 1.408773 0.452291 3 6 0 1.959489 -1.409008 0.452587 4 6 0 2.550119 -0.724340 -0.539637 5 1 0 3.062735 1.230777 -1.370683 6 1 0 3.062529 -1.231629 -1.370390 7 1 0 1.964493 -2.510425 0.472209 8 1 0 1.965007 2.510194 0.471669 9 6 0 1.263193 -0.760813 1.588959 10 1 0 0.195806 -1.125650 1.596224 11 1 0 1.731139 -1.129828 2.543133 12 6 0 1.263429 0.760966 1.588844 13 1 0 0.196155 1.126131 1.596190 14 1 0 1.731613 1.129984 2.542901 15 8 0 -2.035167 0.000141 0.343573 16 6 0 -0.860536 -0.674501 -1.584597 17 6 0 -0.860406 0.674503 -1.584615 18 1 0 -0.421014 -1.380054 -2.290262 19 1 0 -0.420748 1.379953 -2.290300 20 6 0 -1.599233 1.136881 -0.367621 21 8 0 -1.879675 2.222195 0.106355 22 6 0 -1.599453 -1.136703 -0.367591 23 8 0 -1.880109 -2.221950 0.106412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342431 0.000000 3 C 2.425404 2.817781 0.000000 4 C 1.448112 2.425404 1.342431 0.000000 5 H 1.100026 2.138084 3.392629 2.185382 0.000000 6 H 2.185382 3.392628 2.138084 1.100026 2.462407 7 H 3.439085 3.919252 1.101604 2.134687 4.312654 8 H 2.134687 1.101604 3.919252 3.439085 2.497233 9 C 2.896919 2.546442 1.482001 2.487656 3.995531 10 H 3.677825 3.292951 2.121031 3.204020 4.751270 11 H 3.689344 3.296726 2.121431 3.215373 4.760626 12 C 2.487656 1.482001 2.546442 2.896919 3.495286 13 H 3.204081 2.121037 3.293038 3.677926 4.126810 14 H 3.215312 2.121424 3.296638 3.689243 4.134995 15 O 4.725473 4.237422 4.237317 4.725439 5.517403 16 C 3.831485 4.055019 3.555581 3.567491 4.366681 17 C 3.567449 3.555509 4.054999 3.831504 3.968154 18 H 4.039635 4.579016 3.631921 3.510310 4.449559 19 H 3.510227 3.631748 4.579002 4.039668 3.605912 20 C 4.173556 3.662352 4.451830 4.550918 4.769580 21 O 4.720920 3.939901 5.295724 5.359333 5.252806 22 C 4.550946 4.451951 3.662364 4.173559 5.324205 23 O 5.359385 5.295904 3.939952 4.720925 6.207644 6 7 8 9 10 6 H 0.000000 7 H 2.497233 0.000000 8 H 4.312653 5.020619 0.000000 9 C 3.495286 2.190912 3.527091 0.000000 10 H 4.126757 2.511825 4.196911 1.128040 0.000000 11 H 4.135048 2.499846 4.194690 1.124986 1.803858 12 C 3.995531 3.527090 2.190911 1.521780 2.167763 13 H 4.751392 4.197009 2.511776 2.167759 2.251781 14 H 4.760505 4.194589 2.499891 2.168995 2.888388 15 O 5.517375 4.724062 4.724211 3.606829 2.795314 16 C 3.968213 3.947386 4.728023 3.819572 3.381865 17 C 4.366767 4.728038 3.947281 4.079385 3.804454 18 H 3.606004 3.820946 5.334360 4.274151 3.943344 19 H 4.449698 5.334404 3.820699 4.739956 4.665110 20 C 5.324228 5.168007 3.910781 3.952585 3.492549 21 O 6.207661 6.108123 3.872723 4.579746 4.211342 22 C 4.769559 3.910766 5.168133 3.487711 2.660761 23 O 5.252746 3.872723 6.108315 3.770042 2.780438 11 12 13 14 15 11 H 0.000000 12 C 2.168992 0.000000 13 H 2.888292 1.128039 0.000000 14 H 2.259813 1.124987 1.803859 0.000000 15 O 4.505547 3.606978 2.795657 4.505798 0.000000 16 C 4.895126 4.079524 3.804769 5.197272 2.356424 17 C 5.197117 3.819554 3.381983 4.895142 2.356424 18 H 5.296800 4.740125 4.665444 5.856071 3.383418 19 H 5.855911 4.274032 3.943323 5.296695 3.383417 20 C 4.970095 3.487678 2.660843 4.423316 1.409969 21 O 5.496538 3.769889 2.780295 4.491223 2.240083 22 C 4.423258 3.952832 3.493002 4.970396 1.409969 23 O 4.491264 4.580090 4.211882 5.496951 2.240083 16 17 18 19 20 16 C 0.000000 17 C 1.349004 0.000000 18 H 1.090390 2.216351 0.000000 19 H 2.216350 1.090390 2.760007 0.000000 20 C 2.303867 1.496908 3.379306 2.268172 0.000000 21 O 3.505539 2.508712 4.565924 2.929470 1.217049 22 C 1.496907 2.303867 2.268172 3.379306 2.273584 23 O 2.508712 3.505539 2.929470 4.565924 3.403724 21 22 23 21 O 0.000000 22 C 3.403725 0.000000 23 O 4.444144 1.217049 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032533 0.6743739 0.5686210 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 449.1875605073 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) = -0.929426640756E-01 A.U. after 11 cycles Convg = 0.6447D-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=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=5.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.67D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.77D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.77D-07 Max=9.26D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.14D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.99 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 0.000715957 0.000003222 0.000393110 2 6 0.000491126 -0.000005854 0.000252639 3 6 0.000491158 0.000005784 0.000252676 4 6 0.000715993 -0.000003323 0.000393145 5 1 0.000074114 -0.000001126 0.000045455 6 1 0.000074120 0.000001118 0.000045463 7 1 0.000041034 0.000000407 0.000021475 8 1 0.000041028 -0.000000412 0.000021468 9 6 0.000219584 -0.000003047 0.000083993 10 1 0.000022855 0.000001363 -0.000014827 11 1 -0.000003214 0.000000928 0.000012404 12 6 0.000219644 0.000003007 0.000084046 13 1 0.000022853 -0.000001362 -0.000014807 14 1 -0.000003191 -0.000000931 0.000012413 15 8 0.000260641 -0.000000029 0.000134072 16 6 -0.001178053 -0.000012282 -0.000632525 17 6 -0.001178060 0.000012477 -0.000632534 18 1 -0.000152108 0.000013730 -0.000059395 19 1 -0.000152113 -0.000013705 -0.000059395 20 6 -0.000324976 -0.000007358 -0.000174177 21 8 -0.000036722 -0.000025626 0.000004726 22 6 -0.000324963 0.000007400 -0.000174167 23 8 -0.000036708 0.000025620 0.000004742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178060 RMS 0.000296554 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 11.40869 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561438 0.723764 -0.533723 2 6 0 1.967348 1.408762 0.456184 3 6 0 1.967048 -1.408997 0.456481 4 6 0 2.561301 -0.724334 -0.533560 5 1 0 3.076893 1.230762 -1.362761 6 1 0 3.076689 -1.231616 -1.362467 7 1 0 1.972008 -2.510405 0.476123 8 1 0 1.972521 2.510173 0.475581 9 6 0 1.266447 -0.760811 1.590188 10 1 0 0.199007 -1.125575 1.593325 11 1 0 1.730705 -1.129834 2.546158 12 6 0 1.266683 0.760964 1.590073 13 1 0 0.199357 1.126055 1.593295 14 1 0 1.731182 1.129989 2.545926 15 8 0 -2.032449 0.000141 0.345805 16 6 0 -0.878536 -0.674490 -1.594852 17 6 0 -0.878407 0.674496 -1.594871 18 1 0 -0.446768 -1.380088 -2.305252 19 1 0 -0.446503 1.379991 -2.305290 20 6 0 -1.604345 1.136876 -0.370118 21 8 0 -1.880113 2.222177 0.106594 22 6 0 -1.604565 -1.136697 -0.370088 23 8 0 -1.880547 -2.221932 0.106652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342416 0.000000 3 C 2.425380 2.817758 0.000000 4 C 1.448098 2.425380 1.342416 0.000000 5 H 1.100021 2.138069 3.392599 2.185363 0.000000 6 H 2.185363 3.392599 2.138069 1.100021 2.462379 7 H 3.439050 3.919220 1.101594 2.134660 4.312609 8 H 2.134660 1.101594 3.919220 3.439049 2.497205 9 C 2.896888 2.546423 1.481984 2.487626 3.995496 10 H 3.677699 3.292868 2.121017 3.203915 4.751106 11 H 3.689391 3.296734 2.121447 3.215428 4.760702 12 C 2.487626 1.481984 2.546423 2.896888 3.495255 13 H 3.203977 2.121022 3.292957 3.677802 4.126675 14 H 3.215366 2.121440 3.296644 3.689288 4.135085 15 O 4.732969 4.242025 4.241921 4.732936 5.526211 16 C 3.861934 4.079920 3.583967 3.600181 4.396507 17 C 3.600138 3.583894 4.079902 3.861954 4.000963 18 H 4.076005 4.607730 3.668040 3.552096 4.485646 19 H 3.552012 3.667867 4.607717 4.076039 3.650336 20 C 4.189412 3.676097 4.463135 4.565459 4.786245 21 O 4.731028 3.948014 5.301744 5.368229 5.264392 22 C 4.565487 4.463255 3.676109 4.189415 5.339130 23 O 5.368280 5.301924 3.948066 4.731034 6.217434 6 7 8 9 10 6 H 0.000000 7 H 2.497205 0.000000 8 H 4.312609 5.020578 0.000000 9 C 3.495254 2.190898 3.527071 0.000000 10 H 4.126622 2.511858 4.196828 1.128047 0.000000 11 H 4.135139 2.499850 4.194688 1.124985 1.803886 12 C 3.995496 3.527070 2.190898 1.521775 2.167711 13 H 4.751230 4.196928 2.511808 2.167707 2.251630 14 H 4.760578 4.194586 2.499896 2.168996 2.888352 15 O 5.526184 4.728160 4.728308 3.606972 2.793374 16 C 4.001024 3.973049 4.749453 3.840948 3.395446 17 C 4.396596 4.749471 3.972943 4.099402 3.816500 18 H 3.650430 3.855404 5.359116 4.300356 3.959888 19 H 4.485787 5.359163 3.855157 4.763610 4.679075 20 C 5.339155 5.177748 3.923662 3.960487 3.496551 21 O 6.217452 6.113323 3.880964 4.582587 4.211954 22 C 4.786226 3.923649 5.177872 3.496666 2.666081 23 O 5.264334 3.880967 6.113514 3.773502 2.781500 11 12 13 14 15 11 H 0.000000 12 C 2.168993 0.000000 13 H 2.888253 1.128046 0.000000 14 H 2.259823 1.124986 1.803887 0.000000 15 O 4.503301 3.607122 2.793721 4.503556 0.000000 16 C 4.915632 4.099542 3.816819 5.216591 2.356436 17 C 5.216434 3.840932 3.395568 4.915652 2.356436 18 H 5.323551 4.763778 4.679413 5.880297 3.383418 19 H 5.880136 4.300239 3.959872 5.323449 3.383418 20 C 4.976463 3.496636 2.666167 4.430474 1.409959 21 O 5.497768 3.773351 2.781359 4.492735 2.240061 22 C 4.430413 3.960734 3.497006 4.976767 1.409960 23 O 4.492772 4.582932 4.212497 5.498183 2.240061 16 17 18 19 20 16 C 0.000000 17 C 1.348986 0.000000 18 H 1.090394 2.216364 0.000000 19 H 2.216364 1.090394 2.760079 0.000000 20 C 2.303870 1.496930 3.379324 2.268169 0.000000 21 O 3.505533 2.508728 4.565939 2.929454 1.217039 22 C 1.496930 2.303870 2.268169 3.379324 2.273572 23 O 2.508728 3.505533 2.929454 4.565938 3.403702 21 22 23 21 O 0.000000 22 C 3.403702 0.000000 23 O 4.444109 1.217038 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021429 0.6702850 0.5660095 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 448.7825434128 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) = -0.931367607221E-01 A.U. after 11 cycles Convg = 0.7968D-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=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=5.10D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-07 Max=9.29D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.13D-07 Max=9.95D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.36D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.03 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 0.000677644 0.000003754 0.000374191 2 6 0.000454993 -0.000006461 0.000232768 3 6 0.000455027 0.000006395 0.000232807 4 6 0.000677675 -0.000003850 0.000374223 5 1 0.000070502 -0.000001240 0.000044125 6 1 0.000070508 0.000001232 0.000044133 7 1 0.000037832 0.000000443 0.000019738 8 1 0.000037825 -0.000000448 0.000019731 9 6 0.000189601 -0.000003314 0.000066713 10 1 0.000020768 0.000001390 -0.000015727 11 1 -0.000005446 0.000001022 0.000010303 12 6 0.000189662 0.000003276 0.000066765 13 1 0.000020765 -0.000001389 -0.000015706 14 1 -0.000005422 -0.000001024 0.000010312 15 8 0.000263016 -0.000000030 0.000120089 16 6 -0.001113904 -0.000012300 -0.000583382 17 6 -0.001113909 0.000012486 -0.000583388 18 1 -0.000144551 0.000013825 -0.000053117 19 1 -0.000144556 -0.000013800 -0.000053117 20 6 -0.000299554 -0.000007151 -0.000161699 21 8 -0.000019473 -0.000026205 0.000005958 22 6 -0.000299547 0.000007196 -0.000161693 23 8 -0.000019457 0.000026193 0.000005974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113909 RMS 0.000278429 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 11.67404 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572710 0.723756 -0.527578 2 6 0 1.974800 1.408750 0.460010 3 6 0 1.974500 -1.408986 0.460308 4 6 0 2.572574 -0.724328 -0.527414 5 1 0 3.091288 1.230749 -1.354665 6 1 0 3.091085 -1.231605 -1.354369 7 1 0 1.979387 -2.510386 0.479954 8 1 0 1.979899 2.510153 0.479411 9 6 0 1.269422 -0.760810 1.591220 10 1 0 0.201946 -1.125502 1.590078 11 1 0 1.729841 -1.129837 2.549042 12 6 0 1.269659 0.760962 1.591106 13 1 0 0.202297 1.125983 1.590052 14 1 0 1.730322 1.129992 2.548811 15 8 0 -2.029536 0.000140 0.348030 16 6 0 -0.896636 -0.674481 -1.604985 17 6 0 -0.896506 0.674490 -1.605003 18 1 0 -0.472700 -1.380118 -2.320054 19 1 0 -0.472435 1.380026 -2.320092 20 6 0 -1.609368 1.136871 -0.372569 21 8 0 -1.880371 2.222161 0.106871 22 6 0 -1.609588 -1.136692 -0.372539 23 8 0 -1.880804 -2.221916 0.106928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342402 0.000000 3 C 2.425359 2.817737 0.000000 4 C 1.448084 2.425358 1.342402 0.000000 5 H 1.100017 2.138055 3.392572 2.185345 0.000000 6 H 2.185345 3.392571 2.138055 1.100017 2.462354 7 H 3.439016 3.919189 1.101585 2.134634 4.312568 8 H 2.134634 1.101585 3.919190 3.439015 2.497178 9 C 2.896860 2.546406 1.481969 2.487598 3.995465 10 H 3.677601 3.292795 2.121012 3.203840 4.750972 11 H 3.689421 3.296738 2.121460 3.215466 4.760760 12 C 2.487599 1.481969 2.546406 2.896861 3.495226 13 H 3.203904 2.121018 3.292886 3.677707 4.126573 14 H 3.215402 2.121453 3.296647 3.689316 4.135155 15 O 4.740356 4.246343 4.246239 4.740324 5.535016 16 C 3.892587 4.104778 3.612250 3.633051 4.426748 17 C 3.633006 3.612176 4.104761 3.892609 4.034178 18 H 4.112637 4.636464 3.704056 3.594066 4.522236 19 H 3.593982 3.703884 4.636454 4.112673 3.695194 20 C 4.205291 3.689630 4.474281 4.580030 4.803071 21 O 4.741062 3.955842 5.307559 5.377065 5.276019 22 C 4.580057 4.474400 3.689644 4.205296 5.354212 23 O 5.377116 5.307738 3.955895 4.741069 6.227267 6 7 8 9 10 6 H 0.000000 7 H 2.497178 0.000000 8 H 4.312567 5.020539 0.000000 9 C 3.495225 2.190885 3.527051 0.000000 10 H 4.126518 2.511887 4.196747 1.128054 0.000000 11 H 4.135210 2.499862 4.194690 1.124985 1.803911 12 C 3.995465 3.527051 2.190885 1.521771 2.167662 13 H 4.751098 4.196849 2.511836 2.167658 2.251486 14 H 4.760634 4.194586 2.499910 2.168995 2.888314 15 O 5.534990 4.731977 4.732124 3.606617 2.790926 16 C 4.034242 3.998628 4.770855 3.861992 3.408625 17 C 4.426838 4.770874 3.998518 4.119122 3.828200 18 H 3.695290 3.889766 5.383907 4.326268 3.976067 19 H 4.522379 5.383957 3.889518 4.787024 4.692749 20 C 5.354238 5.187335 3.936320 3.968008 3.500168 21 O 6.227286 6.118327 3.888882 4.585041 4.212220 22 C 4.803054 3.936309 5.187457 3.505187 2.670889 23 O 5.275963 3.888886 6.118517 3.776490 2.782032 11 12 13 14 15 11 H 0.000000 12 C 2.168992 0.000000 13 H 2.888213 1.128053 0.000000 14 H 2.259829 1.124985 1.803912 0.000000 15 O 4.500469 3.606768 2.791276 4.500727 0.000000 16 C 4.935754 4.119263 3.828522 5.235557 2.356447 17 C 5.235397 3.861977 3.408752 4.935776 2.356447 18 H 5.349946 4.787193 4.693090 5.904220 3.383418 19 H 5.904058 4.326154 3.976057 5.349848 3.383418 20 C 4.982379 3.505158 2.670979 4.437121 1.409951 21 O 5.498520 3.776341 2.781895 4.493664 2.240041 22 C 4.437056 3.968256 3.500627 4.982685 1.409951 23 O 4.493697 4.585386 4.212766 5.498938 2.240041 16 17 18 19 20 16 C 0.000000 17 C 1.348971 0.000000 18 H 1.090398 2.216376 0.000000 19 H 2.216376 1.090398 2.760144 0.000000 20 C 2.303874 1.496951 3.379341 2.268168 0.000000 21 O 3.505527 2.508742 4.565952 2.929440 1.217029 22 C 1.496951 2.303873 2.268168 3.379341 2.273563 23 O 2.508742 3.505527 2.929440 4.565951 3.403681 21 22 23 21 O 0.000000 22 C 3.403682 0.000000 23 O 4.444077 1.217029 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011082 0.6662887 0.5634331 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 448.3883479574 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) = -0.933188817282E-01 A.U. after 11 cycles Convg = 0.7819D-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=3.77D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=5.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.52D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.63D-07 Max=9.32D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=9.85D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.67D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.06 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 0.000639639 0.000004283 0.000355571 2 6 0.000420676 -0.000007092 0.000214021 3 6 0.000420708 0.000007030 0.000214061 4 6 0.000639675 -0.000004374 0.000355607 5 1 0.000066831 -0.000001359 0.000042784 6 1 0.000066837 0.000001352 0.000042793 7 1 0.000034821 0.000000484 0.000018115 8 1 0.000034815 -0.000000489 0.000018108 9 6 0.000162180 -0.000003593 0.000050980 10 1 0.000018922 0.000001426 -0.000016453 11 1 -0.000007432 0.000001115 0.000008290 12 6 0.000162239 0.000003556 0.000051032 13 1 0.000018919 -0.000001425 -0.000016432 14 1 -0.000007408 -0.000001116 0.000008300 15 8 0.000263645 -0.000000030 0.000106245 16 6 -0.001051219 -0.000012333 -0.000536288 17 6 -0.001051224 0.000012511 -0.000536294 18 1 -0.000137189 0.000013930 -0.000047094 19 1 -0.000137193 -0.000013907 -0.000047093 20 6 -0.000275329 -0.000006930 -0.000149889 21 8 -0.000003803 -0.000026807 0.000006754 22 6 -0.000275320 0.000006969 -0.000149883 23 8 -0.000003791 0.000026797 0.000006766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051224 RMS 0.000260965 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 11.93938 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584065 0.723749 -0.521364 2 6 0 1.982143 1.408739 0.463769 3 6 0 1.981844 -1.408976 0.464067 4 6 0 2.583929 -0.724323 -0.521200 5 1 0 3.105907 1.230737 -1.346394 6 1 0 3.105706 -1.231595 -1.346096 7 1 0 1.986631 -2.510368 0.483706 8 1 0 1.987142 2.510134 0.483161 9 6 0 1.272117 -0.760808 1.592053 10 1 0 0.204623 -1.125433 1.586476 11 1 0 1.728542 -1.129839 2.551783 12 6 0 1.272355 0.760959 1.591941 13 1 0 0.204975 1.125914 1.586455 14 1 0 1.729029 1.129993 2.551553 15 8 0 -2.026429 0.000140 0.350242 16 6 0 -0.914830 -0.674473 -1.614988 17 6 0 -0.914701 0.674485 -1.615007 18 1 0 -0.498810 -1.380146 -2.334662 19 1 0 -0.498545 1.380058 -2.334701 20 6 0 -1.614301 1.136868 -0.374974 21 8 0 -1.880444 2.222146 0.107182 22 6 0 -1.614521 -1.136687 -0.374944 23 8 0 -1.880877 -2.221901 0.107240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342389 0.000000 3 C 2.425338 2.817716 0.000000 4 C 1.448072 2.425338 1.342389 0.000000 5 H 1.100013 2.138042 3.392547 2.185329 0.000000 6 H 2.185329 3.392546 2.138042 1.100013 2.462331 7 H 3.438983 3.919160 1.101577 2.134610 4.312529 8 H 2.134610 1.101577 3.919161 3.438983 2.497152 9 C 2.896835 2.546389 1.481954 2.487574 3.995436 10 H 3.677528 3.292731 2.121017 3.203793 4.750864 11 H 3.689437 3.296740 2.121471 3.215487 4.760802 12 C 2.487574 1.481954 2.546389 2.896835 3.495199 13 H 3.203858 2.121023 3.292823 3.677636 4.126499 14 H 3.215422 2.121464 3.296647 3.689330 4.135207 15 O 4.747628 4.250375 4.250273 4.747596 5.543809 16 C 3.923431 4.129583 3.640424 3.666084 4.457387 17 C 3.666039 3.640349 4.129567 3.923453 4.067783 18 H 4.149524 4.665215 3.739968 3.636211 4.559317 19 H 3.636127 3.739795 4.665206 4.149561 3.740471 20 C 4.221182 3.702946 4.485261 4.594622 4.820045 21 O 4.751011 3.963378 5.313162 5.385831 5.287672 22 C 4.594648 4.485379 3.702961 4.221187 5.369437 23 O 5.385881 5.313341 3.963431 4.751018 6.237129 6 7 8 9 10 6 H 0.000000 7 H 2.497152 0.000000 8 H 4.312528 5.020502 0.000000 9 C 3.495199 2.190873 3.527033 0.000000 10 H 4.126443 2.511912 4.196668 1.128063 0.000000 11 H 4.135263 2.499883 4.194696 1.124985 1.803931 12 C 3.995436 3.527032 2.190873 1.521767 2.167616 13 H 4.750994 4.196772 2.511860 2.167612 2.251346 14 H 4.760673 4.194589 2.499931 2.168994 2.888275 15 O 5.543784 4.735517 4.735661 3.605765 2.787971 16 C 4.067849 4.024115 4.792222 3.882693 3.421390 17 C 4.457479 4.792244 4.024004 4.138534 3.839542 18 H 3.740570 3.924031 5.408731 4.351880 3.991870 19 H 4.559462 5.408783 3.923781 4.810192 4.706119 20 C 5.369465 5.196765 3.948752 3.975145 3.503395 21 O 6.237149 6.123131 3.896475 4.587101 4.212137 22 C 4.820029 3.948743 5.196886 3.513266 2.675179 23 O 5.287618 3.896481 6.123320 3.778999 2.782031 11 12 13 14 15 11 H 0.000000 12 C 2.168991 0.000000 13 H 2.888172 1.128061 0.000000 14 H 2.259832 1.124985 1.803932 0.000000 15 O 4.497049 3.605918 2.788325 4.497311 0.000000 16 C 4.955478 4.138676 3.839869 5.254156 2.356456 17 C 5.253994 3.882680 3.421523 4.955503 2.356456 18 H 5.375975 4.810361 4.706465 5.927830 3.383419 19 H 5.927666 4.351768 3.991865 5.375881 3.383418 20 C 4.987832 3.513239 2.675274 4.443249 1.409943 21 O 5.498787 3.778852 2.781896 4.494001 2.240023 22 C 4.443180 3.975394 3.503857 4.988141 1.409943 23 O 4.494030 4.587447 4.212686 5.499208 2.240023 16 17 18 19 20 16 C 0.000000 17 C 1.348958 0.000000 18 H 1.090403 2.216388 0.000000 19 H 2.216388 1.090403 2.760204 0.000000 20 C 2.303877 1.496970 3.379357 2.268166 0.000000 21 O 3.505522 2.508755 4.565964 2.929428 1.217020 22 C 1.496970 2.303877 2.268166 3.379357 2.273555 23 O 2.508755 3.505522 2.929428 4.565964 3.403663 21 22 23 21 O 0.000000 22 C 3.403663 0.000000 23 O 4.444048 1.217019 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001502 0.6623852 0.5608927 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 448.0050974019 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) = -0.934894897878E-01 A.U. after 11 cycles Convg = 0.7434D-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=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.72D-05 Max=2.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.65D-06 Max=5.17D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-07 Max=9.35D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.10 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 0.000602308 0.000004818 0.000337426 2 6 0.000388193 -0.000007748 0.000196377 3 6 0.000388226 0.000007690 0.000196417 4 6 0.000602345 -0.000004904 0.000337462 5 1 0.000063144 -0.000001485 0.000041459 6 1 0.000063150 0.000001479 0.000041468 7 1 0.000031993 0.000000528 0.000016599 8 1 0.000031987 -0.000000532 0.000016592 9 6 0.000137190 -0.000003884 0.000036702 10 1 0.000017305 0.000001469 -0.000017019 11 1 -0.000009189 0.000001211 0.000006365 12 6 0.000137250 0.000003850 0.000036754 13 1 0.000017299 -0.000001468 -0.000016999 14 1 -0.000009166 -0.000001212 0.000006376 15 8 0.000262845 -0.000000030 0.000092725 16 6 -0.000990400 -0.000012388 -0.000491432 17 6 -0.000990401 0.000012558 -0.000491434 18 1 -0.000130058 0.000014050 -0.000041339 19 1 -0.000130062 -0.000014028 -0.000041338 20 6 -0.000252343 -0.000006686 -0.000138761 21 8 0.000010356 -0.000027442 0.000007173 22 6 -0.000252340 0.000006724 -0.000138755 23 8 0.000010370 0.000027430 0.000007183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990401 RMS 0.000244241 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 12.20473 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595494 0.723743 -0.515082 2 6 0 1.989374 1.408729 0.467461 3 6 0 1.989076 -1.408967 0.467760 4 6 0 2.595359 -0.724318 -0.514917 5 1 0 3.120741 1.230725 -1.337946 6 1 0 3.120542 -1.231585 -1.337647 7 1 0 1.993741 -2.510351 0.487379 8 1 0 1.994250 2.510116 0.486833 9 6 0 1.274530 -0.760806 1.592685 10 1 0 0.207039 -1.125365 1.582516 11 1 0 1.726806 -1.129839 2.554377 12 6 0 1.274770 0.760957 1.592574 13 1 0 0.207392 1.125846 1.582499 14 1 0 1.727297 1.129992 2.554148 15 8 0 -2.023129 0.000140 0.352439 16 6 0 -0.933115 -0.674466 -1.624856 17 6 0 -0.932986 0.674480 -1.624875 18 1 0 -0.525097 -1.380172 -2.349072 19 1 0 -0.524833 1.380088 -2.349111 20 6 0 -1.619138 1.136865 -0.377332 21 8 0 -1.880327 2.222133 0.107528 22 6 0 -1.619358 -1.136684 -0.377301 23 8 0 -1.880761 -2.221888 0.107586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342378 0.000000 3 C 2.425319 2.817696 0.000000 4 C 1.448061 2.425319 1.342378 0.000000 5 H 1.100010 2.138030 3.392524 2.185314 0.000000 6 H 2.185314 3.392523 2.138030 1.100010 2.462311 7 H 3.438953 3.919133 1.101568 2.134586 4.312493 8 H 2.134586 1.101568 3.919133 3.438953 2.497127 9 C 2.896811 2.546373 1.481940 2.487551 3.995409 10 H 3.677477 3.292674 2.121030 3.203770 4.750782 11 H 3.689440 3.296739 2.121479 3.215494 4.760830 12 C 2.487552 1.481940 2.546373 2.896812 3.495174 13 H 3.203836 2.121036 3.292768 3.677588 4.126452 14 H 3.215428 2.121471 3.296644 3.689330 4.135243 15 O 4.754774 4.254120 4.254018 4.754743 5.552580 16 C 3.954450 4.154327 3.668478 3.699268 4.488410 17 C 3.699221 3.668403 4.154313 3.954474 4.101761 18 H 4.186654 4.693974 3.775770 3.678522 4.596880 19 H 3.678436 3.775597 4.693967 4.186692 3.786156 20 C 4.237071 3.716039 4.496070 4.609221 4.837153 21 O 4.760861 3.970613 5.318547 5.394514 5.299337 22 C 4.609246 4.496187 3.716054 4.237077 5.384794 23 O 5.394564 5.318725 3.970668 4.760869 6.247009 6 7 8 9 10 6 H 0.000000 7 H 2.497127 0.000000 8 H 4.312492 5.020467 0.000000 9 C 3.495174 2.190861 3.527016 0.000000 10 H 4.126395 2.511935 4.196590 1.128071 0.000000 11 H 4.135300 2.499910 4.194704 1.124985 1.803948 12 C 3.995410 3.527015 2.190861 1.521764 2.167571 13 H 4.750914 4.196697 2.511881 2.167567 2.251212 14 H 4.760698 4.194595 2.499959 2.168992 2.888234 15 O 5.552557 4.738778 4.738922 3.604415 2.784510 16 C 4.101829 4.049506 4.813549 3.903040 3.433729 17 C 4.488504 4.813574 4.049392 4.157628 3.850514 18 H 3.786257 3.958195 5.433582 4.377183 4.007285 19 H 4.597026 5.433636 3.957943 4.833104 4.719176 20 C 5.384824 5.206035 3.960956 3.981889 3.506224 21 O 6.247031 6.127732 3.903736 4.588763 4.211702 22 C 4.837139 3.960949 5.206154 3.520897 2.678943 23 O 5.299285 3.903744 6.127919 3.781024 2.781490 11 12 13 14 15 11 H 0.000000 12 C 2.168989 0.000000 13 H 2.888129 1.128070 0.000000 14 H 2.259831 1.124986 1.803949 0.000000 15 O 4.493039 3.604569 2.784867 4.493305 0.000000 16 C 4.974790 4.157770 3.850845 5.272375 2.356463 17 C 5.272211 3.903030 3.433866 4.974820 2.356463 18 H 5.401626 4.833274 4.719525 5.951116 3.383419 19 H 5.950950 4.377074 4.007286 5.401535 3.383419 20 C 4.992816 3.520872 2.679042 4.448848 1.409936 21 O 5.498564 3.780878 2.781358 4.493738 2.240006 22 C 4.448775 3.982138 3.506690 4.993127 1.409936 23 O 4.493762 4.589110 4.212253 5.498986 2.240006 16 17 18 19 20 16 C 0.000000 17 C 1.348946 0.000000 18 H 1.090408 2.216400 0.000000 19 H 2.216400 1.090408 2.760260 0.000000 20 C 2.303880 1.496987 3.379373 2.268166 0.000000 21 O 3.505517 2.508765 4.565975 2.929416 1.217011 22 C 1.496986 2.303880 2.268165 3.379373 2.273549 23 O 2.508765 3.505517 2.929416 4.565975 3.403647 21 22 23 21 O 0.000000 22 C 3.403647 0.000000 23 O 4.444021 1.217011 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992703 0.6585751 0.5583895 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 447.6329458296 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) = -0.936490948353E-01 A.U. after 11 cycles Convg = 0.8799D-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=3.65D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.93D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.49D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=9.68D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=9.76D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-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 0.000565937 0.000005348 0.000319886 2 6 0.000357567 -0.000008430 0.000179829 3 6 0.000357601 0.000008376 0.000179870 4 6 0.000565973 -0.000005431 0.000319923 5 1 0.000059483 -0.000001618 0.000040171 6 1 0.000059489 0.000001613 0.000040181 7 1 0.000029349 0.000000575 0.000015190 8 1 0.000029342 -0.000000580 0.000015182 9 6 0.000114520 -0.000004189 0.000023803 10 1 0.000015904 0.000001522 -0.000017437 11 1 -0.000010734 0.000001309 0.000004524 12 6 0.000114576 0.000004157 0.000023853 13 1 0.000015898 -0.000001520 -0.000017417 14 1 -0.000010711 -0.000001309 0.000004536 15 8 0.000260892 -0.000000027 0.000079663 16 6 -0.000931782 -0.000012462 -0.000448949 17 6 -0.000931785 0.000012624 -0.000448953 18 1 -0.000123191 0.000014186 -0.000035862 19 1 -0.000123195 -0.000014165 -0.000035861 20 6 -0.000230656 -0.000006427 -0.000128340 21 8 0.000023080 -0.000028102 0.000007270 22 6 -0.000230647 0.000006460 -0.000128337 23 8 0.000023088 0.000028092 0.000007277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931785 RMS 0.000228321 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 12.47007 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606990 0.723737 -0.508731 2 6 0 1.996491 1.408719 0.471085 3 6 0 1.996193 -1.408958 0.471385 4 6 0 2.606855 -0.724314 -0.508566 5 1 0 3.135780 1.230715 -1.329321 6 1 0 3.135582 -1.231577 -1.329020 7 1 0 2.000715 -2.510335 0.490974 8 1 0 2.001221 2.510099 0.490426 9 6 0 1.276659 -0.760805 1.593113 10 1 0 0.209192 -1.125300 1.578192 11 1 0 1.724628 -1.129838 2.556820 12 6 0 1.276900 0.760955 1.593003 13 1 0 0.209546 1.125782 1.578180 14 1 0 1.725124 1.129991 2.556591 15 8 0 -2.019636 0.000139 0.354617 16 6 0 -0.951486 -0.674459 -1.634584 17 6 0 -0.951357 0.674477 -1.634603 18 1 0 -0.551562 -1.380196 -2.363279 19 1 0 -0.551297 1.380116 -2.363317 20 6 0 -1.623876 1.136863 -0.379640 21 8 0 -1.880017 2.222121 0.107907 22 6 0 -1.624096 -1.136681 -0.379610 23 8 0 -1.880450 -2.221876 0.107965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342367 0.000000 3 C 2.425302 2.817677 0.000000 4 C 1.448050 2.425302 1.342367 0.000000 5 H 1.100006 2.138020 3.392502 2.185300 0.000000 6 H 2.185300 3.392502 2.138020 1.100006 2.462292 7 H 3.438925 3.919107 1.101560 2.134563 4.312459 8 H 2.134563 1.101560 3.919107 3.438924 2.497103 9 C 2.896790 2.546357 1.481927 2.487530 3.995385 10 H 3.677448 3.292624 2.121051 3.203769 4.750722 11 H 3.689431 3.296736 2.121484 3.215488 4.760845 12 C 2.487531 1.481927 2.546357 2.896791 3.495152 13 H 3.203837 2.121057 3.292721 3.677561 4.126429 14 H 3.215420 2.121477 3.296639 3.689320 4.135264 15 O 4.761788 4.257573 4.257472 4.761757 5.561319 16 C 3.985630 4.179000 3.696404 3.732586 4.519802 17 C 3.732538 3.696328 4.178987 3.985655 4.136095 18 H 4.224018 4.722736 3.811456 3.720987 4.634912 19 H 3.720901 3.811283 4.722730 4.224057 3.832233 20 C 4.252947 3.728899 4.506700 4.623817 4.854382 21 O 4.770600 3.977541 5.323707 5.403104 5.311000 22 C 4.623841 4.506816 3.728916 4.252954 5.400271 23 O 5.403153 5.323884 3.977596 4.770609 6.256895 6 7 8 9 10 6 H 0.000000 7 H 2.497103 0.000000 8 H 4.312458 5.020434 0.000000 9 C 3.495152 2.190850 3.526999 0.000000 10 H 4.126371 2.511955 4.196514 1.128081 0.000000 11 H 4.135323 2.499943 4.194714 1.124985 1.803962 12 C 3.995385 3.526998 2.190850 1.521760 2.167528 13 H 4.750857 4.196623 2.511901 2.167524 2.251082 14 H 4.760711 4.194603 2.499994 2.168990 2.888192 15 O 5.561297 4.741760 4.741902 3.602564 2.780543 16 C 4.136167 4.074792 4.834828 3.923024 3.445629 17 C 4.519899 4.834856 4.074675 4.176391 3.861104 18 H 3.832337 3.992254 5.458455 4.402167 4.022302 19 H 4.635061 5.458512 3.992000 4.855750 4.731908 20 C 5.400302 5.215139 3.972924 3.988233 3.508650 21 O 6.256917 6.132125 3.910660 4.590020 4.210909 22 C 4.854371 3.972919 5.215256 3.528073 2.682175 23 O 5.310950 3.910670 6.132311 3.782556 2.780404 11 12 13 14 15 11 H 0.000000 12 C 2.168986 0.000000 13 H 2.888084 1.128079 0.000000 14 H 2.259828 1.124986 1.803963 0.000000 15 O 4.488435 3.602719 2.780904 4.488705 0.000000 16 C 4.993678 4.176534 3.861439 5.290201 2.356470 17 C 5.290035 3.923015 3.445772 4.993711 2.356469 18 H 5.426886 4.855921 4.732262 5.974065 3.383419 19 H 5.973898 4.402060 4.022309 5.426800 3.383419 20 C 4.997320 3.528049 2.682278 4.453908 1.409930 21 O 5.497841 3.782411 2.780276 4.492865 2.239991 22 C 4.453831 3.988483 3.509119 4.997634 1.409930 23 O 4.492886 4.590368 4.211463 5.498267 2.239991 16 17 18 19 20 16 C 0.000000 17 C 1.348936 0.000000 18 H 1.090412 2.216412 0.000000 19 H 2.216412 1.090412 2.760312 0.000000 20 C 2.303884 1.497002 3.379388 2.268165 0.000000 21 O 3.505513 2.508775 4.565986 2.929405 1.217002 22 C 1.497001 2.303884 2.268164 3.379388 2.273544 23 O 2.508775 3.505512 2.929405 4.565986 3.403633 21 22 23 21 O 0.000000 22 C 3.403633 0.000000 23 O 4.443996 1.217002 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984697 0.6548592 0.5559247 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 447.2720627565 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) = -0.937982440331E-01 A.U. after 11 cycles Convg = 0.8767D-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=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=5.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.41D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.42D-07 Max=9.40D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.67D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 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 0.000530753 0.000005904 0.000303065 2 6 0.000328832 -0.000009143 0.000164367 3 6 0.000328867 0.000009092 0.000164411 4 6 0.000530791 -0.000005982 0.000303103 5 1 0.000055869 -0.000001759 0.000038929 6 1 0.000055875 0.000001754 0.000038938 7 1 0.000026875 0.000000626 0.000013879 8 1 0.000026869 -0.000000630 0.000013871 9 6 0.000094080 -0.000004504 0.000012226 10 1 0.000014713 0.000001579 -0.000017717 11 1 -0.000012076 0.000001410 0.000002768 12 6 0.000094131 0.000004472 0.000012275 13 1 0.000014705 -0.000001577 -0.000017699 14 1 -0.000012053 -0.000001411 0.000002781 15 8 0.000258007 -0.000000026 0.000067143 16 6 -0.000875650 -0.000012556 -0.000408937 17 6 -0.000875647 0.000012710 -0.000408938 18 1 -0.000116613 0.000014336 -0.000030673 19 1 -0.000116616 -0.000014315 -0.000030672 20 6 -0.000210291 -0.000006153 -0.000118624 21 8 0.000034430 -0.000028788 0.000007062 22 6 -0.000210292 0.000006186 -0.000118624 23 8 0.000034441 0.000028776 0.000007067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875650 RMS 0.000213254 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 12.73542 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618542 0.723731 -0.502311 2 6 0 2.003487 1.408709 0.474641 3 6 0 2.003191 -1.408950 0.474942 4 6 0 2.618408 -0.724310 -0.502145 5 1 0 3.151011 1.230705 -1.320517 6 1 0 3.150815 -1.231569 -1.320214 7 1 0 2.007549 -2.510320 0.494491 8 1 0 2.008054 2.510083 0.493941 9 6 0 1.278502 -0.760803 1.593334 10 1 0 0.211083 -1.125237 1.573504 11 1 0 1.722005 -1.129835 2.559106 12 6 0 1.278744 0.760953 1.593225 13 1 0 0.211438 1.125719 1.573496 14 1 0 1.722506 1.129987 2.558878 15 8 0 -2.015947 0.000139 0.356774 16 6 0 -0.969939 -0.674453 -1.644167 17 6 0 -0.969809 0.674474 -1.644185 18 1 0 -0.578203 -1.380218 -2.377276 19 1 0 -0.577938 1.380143 -2.377314 20 6 0 -1.628510 1.136862 -0.381899 21 8 0 -1.879506 2.222109 0.108318 22 6 0 -1.628730 -1.136679 -0.381869 23 8 0 -1.879940 -2.221865 0.108376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342357 0.000000 3 C 2.425285 2.817659 0.000000 4 C 1.448041 2.425285 1.342357 0.000000 5 H 1.100003 2.138010 3.392483 2.185287 0.000000 6 H 2.185287 3.392482 2.138010 1.100003 2.462275 7 H 3.438898 3.919082 1.101552 2.134541 4.312427 8 H 2.134541 1.101552 3.919082 3.438898 2.497081 9 C 2.896771 2.546343 1.481915 2.487512 3.995363 10 H 3.677438 3.292582 2.121080 3.203791 4.750683 11 H 3.689412 3.296731 2.121488 3.215470 4.760849 12 C 2.487512 1.481915 2.546343 2.896771 3.495131 13 H 3.203860 2.121086 3.292681 3.677553 4.126430 14 H 3.215401 2.121480 3.296631 3.689298 4.135272 15 O 4.768658 4.260730 4.260630 4.768628 5.570014 16 C 4.016957 4.203591 3.724192 3.766023 4.551549 17 C 3.765975 3.724113 4.203580 4.016984 4.170769 18 H 4.261604 4.751491 3.847020 3.763595 4.673402 19 H 3.763508 3.846846 4.751487 4.261644 3.878687 20 C 4.268796 3.741519 4.517143 4.638397 4.871717 21 O 4.780214 3.984150 5.328634 5.411588 5.322645 22 C 4.638421 4.517257 3.741537 4.268805 5.415855 23 O 5.411636 5.328811 3.984207 4.780224 6.266772 6 7 8 9 10 6 H 0.000000 7 H 2.497081 0.000000 8 H 4.312427 5.020404 0.000000 9 C 3.495131 2.190839 3.526983 0.000000 10 H 4.126370 2.511974 4.196441 1.128091 0.000000 11 H 4.135332 2.499982 4.194727 1.124986 1.803973 12 C 3.995363 3.526982 2.190839 1.521756 2.167488 13 H 4.750821 4.196552 2.511918 2.167484 2.250956 14 H 4.760711 4.194614 2.500033 2.168986 2.888148 15 O 5.569993 4.744459 4.744599 3.600210 2.776070 16 C 4.170843 4.099963 4.856049 3.942633 3.457083 17 C 4.551649 4.856080 4.099843 4.194813 3.871303 18 H 3.878795 4.026200 5.483343 4.426824 4.036910 19 H 4.673554 5.483404 4.025944 4.878122 4.744307 20 C 5.415888 5.224071 3.984649 3.994171 3.510669 21 O 6.266796 6.136304 3.917239 4.590867 4.209758 22 C 4.871708 3.984648 5.224186 3.534785 2.684870 23 O 5.322598 3.917252 6.136488 3.783591 2.778771 11 12 13 14 15 11 H 0.000000 12 C 2.168983 0.000000 13 H 2.888038 1.128089 0.000000 14 H 2.259823 1.124987 1.803974 0.000000 15 O 4.483235 3.600367 2.776434 4.483509 0.000000 16 C 5.012128 4.194958 3.871643 5.307621 2.356475 17 C 5.307452 3.942626 3.457230 5.012164 2.356474 18 H 5.451743 4.878293 4.744665 5.996666 3.383419 19 H 5.996496 4.426720 4.036923 5.451661 3.383418 20 C 5.001337 3.534763 2.684977 4.458422 1.409924 21 O 5.496615 3.783447 2.778645 4.491377 2.239978 22 C 4.458341 3.994422 3.511142 5.001655 1.409924 23 O 4.491393 4.591216 4.210315 5.497043 2.239978 16 17 18 19 20 16 C 0.000000 17 C 1.348927 0.000000 18 H 1.090417 2.216424 0.000000 19 H 2.216424 1.090417 2.760361 0.000000 20 C 2.303887 1.497015 3.379402 2.268164 0.000000 21 O 3.505508 2.508783 4.565997 2.929395 1.216994 22 C 1.497015 2.303887 2.268163 3.379402 2.273541 23 O 2.508783 3.505508 2.929395 4.565997 3.403620 21 22 23 21 O 0.000000 22 C 3.403621 0.000000 23 O 4.443974 1.216994 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977498 0.6512380 0.5534993 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 446.9226100775 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) = -0.939375104165E-01 A.U. after 11 cycles Convg = 0.8990D-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=3.99D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=5.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.39D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=5.11D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.35D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=9.66D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.20D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.21 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 0.000496920 0.000006456 0.000287021 2 6 0.000301984 -0.000009883 0.000149992 3 6 0.000302022 0.000009834 0.000150037 4 6 0.000496954 -0.000006529 0.000287057 5 1 0.000052332 -0.000001903 0.000037747 6 1 0.000052337 0.000001899 0.000037757 7 1 0.000024579 0.000000679 0.000012668 8 1 0.000024572 -0.000000683 0.000012659 9 6 0.000075801 -0.000004832 0.000001925 10 1 0.000013719 0.000001640 -0.000017866 11 1 -0.000013224 0.000001514 0.000001099 12 6 0.000075847 0.000004801 0.000001971 13 1 0.000013710 -0.000001640 -0.000017850 14 1 -0.000013203 -0.000001514 0.000001112 15 8 0.000254369 -0.000000026 0.000055212 16 6 -0.000822202 -0.000012672 -0.000371434 17 6 -0.000822206 0.000012818 -0.000371439 18 1 -0.000110341 0.000014500 -0.000025772 19 1 -0.000110344 -0.000014480 -0.000025772 20 6 -0.000191288 -0.000005878 -0.000109632 21 8 0.000044470 -0.000029486 0.000006569 22 6 -0.000191280 0.000005907 -0.000109629 23 8 0.000044473 0.000029475 0.000006568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822206 RMS 0.000199070 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.00076 # 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 2.630141 0.723726 -0.495823 2 6 0 2.010361 1.408700 0.478129 3 6 0 2.010065 -1.408942 0.478430 4 6 0 2.630009 -0.724306 -0.495655 5 1 0 3.166422 1.230696 -1.311533 6 1 0 3.166228 -1.231562 -1.311228 7 1 0 2.014242 -2.510307 0.497930 8 1 0 2.014745 2.510068 0.497378 9 6 0 1.280060 -0.760802 1.593348 10 1 0 0.212715 -1.125177 1.568451 11 1 0 1.718940 -1.129831 2.561231 12 6 0 1.280303 0.760951 1.593240 13 1 0 0.213071 1.125658 1.568449 14 1 0 1.719445 1.129983 2.561004 15 8 0 -2.012063 0.000138 0.358907 16 6 0 -0.988468 -0.674448 -1.653598 17 6 0 -0.988339 0.674472 -1.653617 18 1 0 -0.605017 -1.380239 -2.391057 19 1 0 -0.604753 1.380169 -2.391095 20 6 0 -1.633036 1.136861 -0.384109 21 8 0 -1.878793 2.222099 0.108759 22 6 0 -1.633256 -1.136678 -0.384078 23 8 0 -1.879226 -2.221855 0.108817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342349 0.000000 3 C 2.425271 2.817643 0.000000 4 C 1.448032 2.425270 1.342349 0.000000 5 H 1.099999 2.138002 3.392465 2.185275 0.000000 6 H 2.185275 3.392465 2.138002 1.099999 2.462259 7 H 3.438872 3.919059 1.101545 2.134521 4.312398 8 H 2.134521 1.101545 3.919059 3.438872 2.497060 9 C 2.896753 2.546329 1.481903 2.487495 3.995342 10 H 3.677447 3.292547 2.121116 3.203832 4.750666 11 H 3.689382 3.296723 2.121489 3.215440 4.760840 12 C 2.487495 1.481903 2.546329 2.896753 3.495112 13 H 3.203903 2.121123 3.292648 3.677565 4.126453 14 H 3.215369 2.121481 3.296621 3.689265 4.135266 15 O 4.775375 4.263585 4.263486 4.775346 5.578651 16 C 4.048415 4.228090 3.751830 3.799564 4.583633 17 C 3.799514 3.751751 4.228081 4.048443 4.205763 18 H 4.299399 4.780231 3.882452 3.806335 4.712335 19 H 3.806247 3.882278 4.780229 4.299440 3.925501 20 C 4.284605 3.753891 4.527392 4.652949 4.889143 21 O 4.789689 3.990435 5.333323 5.419955 5.334257 22 C 4.652972 4.527505 3.753910 4.284615 5.431532 23 O 5.420002 5.333499 3.990492 4.789701 6.276628 6 7 8 9 10 6 H 0.000000 7 H 2.497060 0.000000 8 H 4.312397 5.020375 0.000000 9 C 3.495112 2.190829 3.526968 0.000000 10 H 4.126392 2.511991 4.196369 1.128102 0.000000 11 H 4.135327 2.500025 4.194742 1.124987 1.803980 12 C 3.995342 3.526967 2.190829 1.521753 2.167449 13 H 4.750807 4.196483 2.511935 2.167445 2.250835 14 H 4.760699 4.194626 2.500078 2.168982 2.888103 15 O 5.578632 4.746873 4.747011 3.597353 2.771096 16 C 4.205840 4.125012 4.877205 3.961860 3.468083 17 C 4.583735 4.877239 4.124888 4.212888 3.881107 18 H 3.925611 4.060027 5.508239 4.451146 4.051104 19 H 4.712489 5.508303 4.059768 4.900210 4.756366 20 C 5.431567 5.232826 3.996126 3.999699 3.512279 21 O 6.276653 6.140264 3.923466 4.591302 4.208250 22 C 4.889137 3.996128 5.232938 3.541032 2.687027 23 O 5.334211 3.923482 6.140447 3.784124 2.776590 11 12 13 14 15 11 H 0.000000 12 C 2.168979 0.000000 13 H 2.887991 1.128100 0.000000 14 H 2.259814 1.124988 1.803981 0.000000 15 O 4.477438 3.597512 2.771463 4.477716 0.000000 16 C 5.030131 4.213033 3.881451 5.324625 2.356478 17 C 5.324454 3.961855 3.468236 5.030170 2.356478 18 H 5.476188 4.900382 4.756729 6.018907 3.383418 19 H 6.018736 4.451044 4.051123 5.476109 3.383418 20 C 5.004864 3.541011 2.687139 4.462384 1.409919 21 O 5.494883 3.783982 2.776467 4.489270 2.239965 22 C 4.462299 3.999951 3.512755 5.005184 1.409920 23 O 4.489281 4.591652 4.208809 5.495314 2.239965 16 17 18 19 20 16 C 0.000000 17 C 1.348920 0.000000 18 H 1.090422 2.216436 0.000000 19 H 2.216436 1.090422 2.760408 0.000000 20 C 2.303891 1.497027 3.379416 2.268162 0.000000 21 O 3.505505 2.508790 4.566007 2.929384 1.216986 22 C 1.497027 2.303890 2.268162 3.379416 2.273539 23 O 2.508790 3.505504 2.929384 4.566007 3.403610 21 22 23 21 O 0.000000 22 C 3.403610 0.000000 23 O 4.443954 1.216986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971115 0.6477121 0.5511145 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 446.5847164544 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) = -0.940674810919E-01 A.U. after 11 cycles Convg = 0.8624D-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=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.21D-04 Max=9.11D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.47D-06 Max=5.08D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=9.44D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.65D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-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 0.000464543 0.000007028 0.000271802 2 6 0.000277038 -0.000010641 0.000136688 3 6 0.000277081 0.000010593 0.000136735 4 6 0.000464580 -0.000007096 0.000271839 5 1 0.000048882 -0.000002054 0.000036623 6 1 0.000048887 0.000002051 0.000036634 7 1 0.000022450 0.000000735 0.000011550 8 1 0.000022442 -0.000000739 0.000011541 9 6 0.000059619 -0.000005161 -0.000007125 10 1 0.000012912 0.000001706 -0.000017890 11 1 -0.000014181 0.000001618 -0.000000480 12 6 0.000059660 0.000005129 -0.000007087 13 1 0.000012901 -0.000001706 -0.000017875 14 1 -0.000014162 -0.000001617 -0.000000466 15 8 0.000250111 -0.000000024 0.000043874 16 6 -0.000771593 -0.000012799 -0.000336457 17 6 -0.000771583 0.000012940 -0.000336453 18 1 -0.000104384 0.000014676 -0.000021164 19 1 -0.000104387 -0.000014657 -0.000021162 20 6 -0.000173643 -0.000005580 -0.000101368 21 8 0.000053232 -0.000030209 0.000005805 22 6 -0.000173649 0.000005611 -0.000101372 23 8 0.000053243 0.000030196 0.000005808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771593 RMS 0.000185783 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.26611 # 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 2.641777 0.723721 -0.489265 2 6 0 2.017107 1.408692 0.481549 3 6 0 2.016813 -1.408935 0.481852 4 6 0 2.641646 -0.724303 -0.489097 5 1 0 3.181997 1.230687 -1.302370 6 1 0 3.181806 -1.231556 -1.302063 7 1 0 2.020792 -2.510294 0.501292 8 1 0 2.021292 2.510054 0.500737 9 6 0 1.281335 -0.760800 1.593155 10 1 0 0.214093 -1.125119 1.563041 11 1 0 1.715438 -1.129826 2.563193 12 6 0 1.281579 0.760949 1.593048 13 1 0 0.214449 1.125600 1.563043 14 1 0 1.715948 1.129977 2.562967 15 8 0 -2.007984 0.000138 0.361011 16 6 0 -1.007070 -0.674443 -1.662874 17 6 0 -1.006940 0.674470 -1.662893 18 1 0 -0.632003 -1.380258 -2.404616 19 1 0 -0.631738 1.380194 -2.404654 20 6 0 -1.637452 1.136862 -0.386268 21 8 0 -1.877872 2.222090 0.109227 22 6 0 -1.637672 -1.136678 -0.386238 23 8 0 -1.878305 -2.221846 0.109285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342341 0.000000 3 C 2.425257 2.817627 0.000000 4 C 1.448024 2.425257 1.342341 0.000000 5 H 1.099996 2.137995 3.392449 2.185264 0.000000 6 H 2.185264 3.392448 2.137995 1.099996 2.462244 7 H 3.438848 3.919037 1.101538 2.134501 4.312370 8 H 2.134501 1.101538 3.919037 3.438848 2.497041 9 C 2.896736 2.546316 1.481891 2.487479 3.995323 10 H 3.677474 3.292519 2.121160 3.203894 4.750669 11 H 3.689342 3.296713 2.121488 3.215398 4.760819 12 C 2.487479 1.481891 2.546316 2.896737 3.495095 13 H 3.203966 2.121166 3.292622 3.677595 4.126497 14 H 3.215326 2.121480 3.296610 3.689223 4.135247 15 O 4.781927 4.266136 4.266038 4.781899 5.587217 16 C 4.079988 4.252487 3.779311 3.833192 4.616034 17 C 3.833141 3.779230 4.252481 4.080018 4.241056 18 H 4.337388 4.808948 3.917747 3.849190 4.751692 19 H 3.849101 3.917572 4.808948 4.337431 3.972652 20 C 4.300360 3.766007 4.537441 4.667460 4.906642 21 O 4.799014 3.996387 5.337768 5.428192 5.345817 22 C 4.667482 4.537552 3.766028 4.300371 5.447286 23 O 5.428239 5.337942 3.996446 4.799026 6.286447 6 7 8 9 10 6 H 0.000000 7 H 2.497041 0.000000 8 H 4.312369 5.020348 0.000000 9 C 3.495095 2.190819 3.526954 0.000000 10 H 4.126435 2.512007 4.196300 1.128113 0.000000 11 H 4.135310 2.500074 4.194759 1.124988 1.803985 12 C 3.995323 3.526953 2.190819 1.521750 2.167413 13 H 4.750813 4.196417 2.511949 2.167408 2.250719 14 H 4.760676 4.194640 2.500128 2.168977 2.888057 15 O 5.587200 4.748998 4.749133 3.593999 2.765630 16 C 4.241136 4.149929 4.898286 3.980701 3.478632 17 C 4.616138 4.898324 4.149802 4.230609 3.890513 18 H 3.972766 4.093727 5.533135 4.475127 4.064883 19 H 4.751848 5.533202 4.093465 4.922010 4.768084 20 C 5.447323 5.241398 4.007349 4.004817 3.513486 21 O 6.286474 6.144001 3.929336 4.591325 4.206388 22 C 4.906639 4.007354 5.241507 3.546813 2.688654 23 O 5.345774 3.929355 6.144182 3.784158 2.773869 11 12 13 14 15 11 H 0.000000 12 C 2.168974 0.000000 13 H 2.887943 1.128112 0.000000 14 H 2.259803 1.124989 1.803986 0.000000 15 O 4.471050 3.594158 2.766000 4.471333 0.000000 16 C 5.047679 4.230755 3.890862 5.341207 2.356481 17 C 5.341033 3.980697 3.478789 5.047722 2.356481 18 H 5.500211 4.922183 4.768451 6.040781 3.383417 19 H 6.040607 4.475027 4.064907 5.500136 3.383417 20 C 5.007900 3.546794 2.688769 4.465795 1.409915 21 O 5.492647 3.784018 2.773749 4.486546 2.239954 22 C 4.465707 4.005070 3.513965 5.008223 1.409916 23 O 4.486553 4.591676 4.206950 5.493080 2.239954 16 17 18 19 20 16 C 0.000000 17 C 1.348913 0.000000 18 H 1.090427 2.216448 0.000000 19 H 2.216448 1.090427 2.760452 0.000000 20 C 2.303894 1.497037 3.379430 2.268161 0.000000 21 O 3.505501 2.508796 4.566017 2.929375 1.216979 22 C 1.497037 2.303894 2.268160 3.379430 2.273539 23 O 2.508796 3.505501 2.929375 4.566016 3.403601 21 22 23 21 O 0.000000 22 C 3.403601 0.000000 23 O 4.443936 1.216979 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0965556 0.6442814 0.5487709 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 446.2584458712 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) = -0.941887456417E-01 A.U. after 11 cycles Convg = 0.8526D-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=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 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 0.000433694 0.000007594 0.000257408 2 6 0.000253971 -0.000011411 0.000124448 3 6 0.000254016 0.000011366 0.000124499 4 6 0.000433731 -0.000007659 0.000257444 5 1 0.000045531 -0.000002206 0.000035556 6 1 0.000045537 0.000002204 0.000035568 7 1 0.000020489 0.000000792 0.000010528 8 1 0.000020479 -0.000000795 0.000010518 9 6 0.000045495 -0.000005492 -0.000014954 10 1 0.000012280 0.000001771 -0.000017791 11 1 -0.000014951 0.000001724 -0.000001960 12 6 0.000045526 0.000005460 -0.000014917 13 1 0.000012269 -0.000001772 -0.000017778 14 1 -0.000014935 -0.000001722 -0.000001946 15 8 0.000245320 -0.000000023 0.000033113 16 6 -0.000723871 -0.000012944 -0.000303957 17 6 -0.000723880 0.000013077 -0.000303963 18 1 -0.000098748 0.000014859 -0.000016841 19 1 -0.000098751 -0.000014839 -0.000016841 20 6 -0.000157383 -0.000005278 -0.000093838 21 8 0.000060779 -0.000030942 0.000004772 22 6 -0.000157374 0.000005306 -0.000093835 23 8 0.000060777 0.000030932 0.000004767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723880 RMS 0.000173389 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 13.53145 # 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 2.653438 0.723717 -0.482640 2 6 0 2.023724 1.408684 0.484903 3 6 0 2.023431 -1.408928 0.485206 4 6 0 2.653307 -0.724300 -0.482471 5 1 0 3.197718 1.230679 -1.293031 6 1 0 3.197529 -1.231550 -1.292722 7 1 0 2.027195 -2.510282 0.504578 8 1 0 2.027692 2.510041 0.504020 9 6 0 1.282335 -0.760799 1.592759 10 1 0 0.215227 -1.125063 1.557284 11 1 0 1.711512 -1.129819 2.564990 12 6 0 1.282579 0.760947 1.592653 13 1 0 0.215582 1.125544 1.557290 14 1 0 1.712027 1.129970 2.564765 15 8 0 -2.003711 0.000138 0.363084 16 6 0 -1.025740 -0.674438 -1.671991 17 6 0 -1.025611 0.674469 -1.672010 18 1 0 -0.659157 -1.380277 -2.417947 19 1 0 -0.658893 1.380217 -2.417986 20 6 0 -1.641756 1.136862 -0.388380 21 8 0 -1.876744 2.222081 0.109718 22 6 0 -1.641976 -1.136678 -0.388349 23 8 0 -1.877177 -2.221837 0.109776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342333 0.000000 3 C 2.425244 2.817612 0.000000 4 C 1.448017 2.425244 1.342333 0.000000 5 H 1.099993 2.137989 3.392434 2.185254 0.000000 6 H 2.185254 3.392433 2.137989 1.099993 2.462230 7 H 3.438826 3.919017 1.101530 2.134482 4.312344 8 H 2.134482 1.101530 3.919017 3.438826 2.497022 9 C 2.896721 2.546303 1.481880 2.487464 3.995305 10 H 3.677520 3.292498 2.121211 3.203974 4.750692 11 H 3.689291 3.296701 2.121485 3.215345 4.760787 12 C 2.487465 1.481880 2.546303 2.896722 3.495079 13 H 3.204048 2.121217 3.292603 3.677643 4.126563 14 H 3.215272 2.121476 3.296595 3.689170 4.135216 15 O 4.788303 4.268381 4.268284 4.788276 5.595695 16 C 4.111659 4.276777 3.806629 3.866890 4.648729 17 C 3.866837 3.806545 4.276773 4.111691 4.276622 18 H 4.375555 4.837633 3.952898 3.892145 4.791452 19 H 3.892054 3.952721 4.837635 4.375600 4.020115 20 C 4.316048 3.777864 4.547285 4.681918 4.924196 21 O 4.808174 4.002004 5.341965 5.436287 5.357307 22 C 4.681938 4.547394 3.777887 4.316060 5.463100 23 O 5.436333 5.342138 4.002064 4.808187 6.296213 6 7 8 9 10 6 H 0.000000 7 H 2.497022 0.000000 8 H 4.312343 5.020323 0.000000 9 C 3.495078 2.190809 3.526940 0.000000 10 H 4.126499 2.512021 4.196234 1.128125 0.000000 11 H 4.135279 2.500126 4.194777 1.124990 1.803986 12 C 3.995305 3.526939 2.190809 1.521746 2.167378 13 H 4.750839 4.196353 2.511962 2.167374 2.250607 14 H 4.760640 4.194656 2.500182 2.168972 2.888010 15 O 5.595680 4.750835 4.750967 3.590156 2.759687 16 C 4.276707 4.174708 4.919287 3.999158 3.488736 17 C 4.648836 4.919329 4.174577 4.247979 3.899530 18 H 4.020233 4.127293 5.558024 4.498767 4.078252 19 H 4.791611 5.558096 4.127028 4.943520 4.779465 20 C 5.463140 5.249785 4.018315 4.009531 3.514299 21 O 6.296241 6.147513 3.934847 4.590944 4.204184 22 C 4.924195 4.018324 5.249890 3.552136 2.689763 23 O 5.357267 3.934869 6.147691 3.783700 2.770622 11 12 13 14 15 11 H 0.000000 12 C 2.168968 0.000000 13 H 2.887893 1.128124 0.000000 14 H 2.259790 1.124991 1.803987 0.000000 15 O 4.464087 3.590316 2.760059 4.464372 0.000000 16 C 5.064773 4.248125 3.899882 5.357365 2.356482 17 C 5.357188 3.999155 3.488898 5.064820 2.356482 18 H 5.523809 4.943692 4.779835 6.062282 3.383416 19 H 6.062108 4.498670 4.078282 5.523738 3.383416 20 C 5.010454 3.552118 2.689882 4.468665 1.409912 21 O 5.489916 3.783561 2.770504 4.483217 2.239944 22 C 4.468573 4.009785 3.514781 5.010779 1.409912 23 O 4.483221 4.591295 4.204748 5.490352 2.239944 16 17 18 19 20 16 C 0.000000 17 C 1.348908 0.000000 18 H 1.090432 2.216460 0.000000 19 H 2.216460 1.090432 2.760494 0.000000 20 C 2.303898 1.497047 3.379443 2.268159 0.000000 21 O 3.505498 2.508801 4.566026 2.929365 1.216972 22 C 1.497047 2.303898 2.268158 3.379443 2.273540 23 O 2.508801 3.505498 2.929365 4.566026 3.403593 21 22 23 21 O 0.000000 22 C 3.403593 0.000000 23 O 4.443919 1.216972 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960826 0.6409450 0.5464687 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 445.9437630406 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) = -0.943018853702E-01 A.U. after 11 cycles Convg = 0.8874D-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=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.02D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-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 0.000404391 0.000008155 0.000243820 2 6 0.000232757 -0.000012176 0.000113254 3 6 0.000232806 0.000012133 0.000113307 4 6 0.000404432 -0.000008216 0.000243858 5 1 0.000042291 -0.000002358 0.000034539 6 1 0.000042295 0.000002356 0.000034550 7 1 0.000018688 0.000000849 0.000009595 8 1 0.000018681 -0.000000853 0.000009586 9 6 0.000033375 -0.000005816 -0.000021564 10 1 0.000011808 0.000001838 -0.000017571 11 1 -0.000015533 0.000001824 -0.000003335 12 6 0.000033395 0.000005782 -0.000021533 13 1 0.000011795 -0.000001840 -0.000017559 14 1 -0.000015518 -0.000001822 -0.000003322 15 8 0.000240047 -0.000000021 0.000022897 16 6 -0.000679096 -0.000013095 -0.000273895 17 6 -0.000679074 0.000013224 -0.000273884 18 1 -0.000093429 0.000015046 -0.000012803 19 1 -0.000093430 -0.000015029 -0.000012800 20 6 -0.000142466 -0.000004969 -0.000087018 21 8 0.000067125 -0.000031679 0.000003451 22 6 -0.000142479 0.000004998 -0.000087028 23 8 0.000067138 0.000031668 0.000003454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679096 RMS 0.000161868 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 13.79680 # 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 2.665111 0.723712 -0.475949 2 6 0 2.030211 1.408676 0.488192 3 6 0 2.029920 -1.408922 0.488497 4 6 0 2.664981 -0.724298 -0.475779 5 1 0 3.213561 1.230672 -1.283521 6 1 0 3.213375 -1.231545 -1.283209 7 1 0 2.033454 -2.510271 0.507790 8 1 0 2.033947 2.510029 0.507230 9 6 0 1.283071 -0.760798 1.592168 10 1 0 0.216129 -1.125011 1.551198 11 1 0 1.707183 -1.129811 2.566624 12 6 0 1.283316 0.760945 1.592062 13 1 0 0.216484 1.125491 1.551209 14 1 0 1.707702 1.129962 2.566399 15 8 0 -1.999246 0.000137 0.365119 16 6 0 -1.044476 -0.674434 -1.680946 17 6 0 -1.044347 0.674469 -1.680964 18 1 0 -0.686476 -1.380295 -2.431046 19 1 0 -0.686211 1.380240 -2.431084 20 6 0 -1.645948 1.136864 -0.390445 21 8 0 -1.875408 2.222074 0.110226 22 6 0 -1.646168 -1.136678 -0.390415 23 8 0 -1.875841 -2.221830 0.110284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342327 0.000000 3 C 2.425232 2.817598 0.000000 4 C 1.448010 2.425232 1.342327 0.000000 5 H 1.099990 2.137983 3.392420 2.185244 0.000000 6 H 2.185244 3.392419 2.137983 1.099990 2.462216 7 H 3.438805 3.918997 1.101523 2.134464 4.312320 8 H 2.134464 1.101523 3.918998 3.438805 2.497005 9 C 2.896707 2.546291 1.481869 2.487451 3.995288 10 H 3.677583 3.292483 2.121268 3.204073 4.750734 11 H 3.689230 3.296686 2.121479 3.215281 4.760742 12 C 2.487451 1.481869 2.546291 2.896707 3.495064 13 H 3.204149 2.121274 3.292590 3.677708 4.126649 14 H 3.215206 2.121470 3.296579 3.689107 4.135171 15 O 4.794494 4.270322 4.270227 4.794468 5.604069 16 C 4.143412 4.300954 3.833779 3.900639 4.681694 17 C 3.900584 3.833693 4.300952 4.143444 4.312436 18 H 4.413885 4.866282 3.987901 3.935183 4.831589 19 H 3.935090 3.987722 4.866286 4.413931 4.067861 20 C 4.331654 3.789463 4.556925 4.696308 4.941783 21 O 4.817157 4.007285 5.345915 5.444230 5.368708 22 C 4.696327 4.557032 3.789488 4.331668 5.478955 23 O 5.444275 5.346086 4.007348 4.817172 6.305908 6 7 8 9 10 6 H 0.000000 7 H 2.497005 0.000000 8 H 4.312319 5.020300 0.000000 9 C 3.495063 2.190800 3.526927 0.000000 10 H 4.126585 2.512034 4.196171 1.128138 0.000000 11 H 4.135236 2.500183 4.194796 1.124992 1.803983 12 C 3.995289 3.526926 2.190799 1.521743 2.167346 13 H 4.750884 4.196291 2.511974 2.167341 2.250501 14 H 4.760593 4.194672 2.500240 2.168965 2.887962 15 O 5.604056 4.752385 4.752515 3.585843 2.753294 16 C 4.312524 4.199347 4.940203 4.017239 3.498414 17 C 4.681804 4.940250 4.199210 4.265003 3.908171 18 H 4.067984 4.160723 5.582901 4.522072 4.091226 19 H 4.831750 5.582977 4.160453 4.964742 4.790519 20 C 5.478997 5.257986 4.029023 4.013854 3.514738 21 O 6.305938 6.150800 3.939999 4.590170 4.201655 22 C 4.941785 4.029037 5.258088 3.557016 2.690380 23 O 5.368670 3.940025 6.150976 3.782766 2.766873 11 12 13 14 15 11 H 0.000000 12 C 2.168961 0.000000 13 H 2.887843 1.128137 0.000000 14 H 2.259773 1.124993 1.803985 0.000000 15 O 4.456570 3.586004 2.753668 4.456859 0.000000 16 C 5.081421 4.265151 3.908526 5.373106 2.356483 17 C 5.372927 4.017237 3.498579 5.081470 2.356483 18 H 5.546985 4.964916 4.790892 6.083414 3.383415 19 H 6.083237 4.521976 4.091260 5.546917 3.383414 20 C 5.012540 3.556998 2.690502 4.471011 1.409909 21 O 5.486709 3.782628 2.766756 4.479305 2.239935 22 C 4.470916 4.014108 3.515222 5.012868 1.409910 23 O 4.479305 4.590522 4.202219 5.487148 2.239935 16 17 18 19 20 16 C 0.000000 17 C 1.348903 0.000000 18 H 1.090437 2.216472 0.000000 19 H 2.216472 1.090437 2.760535 0.000000 20 C 2.303901 1.497055 3.379456 2.268156 0.000000 21 O 3.505496 2.508806 4.566036 2.929356 1.216965 22 C 1.497055 2.303901 2.268156 3.379456 2.273542 23 O 2.508806 3.505496 2.929356 4.566035 3.403587 21 22 23 21 O 0.000000 22 C 3.403587 0.000000 23 O 4.443903 1.216965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0956923 0.6377010 0.5442074 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 445.6404995998 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) = -0.944074637650E-01 A.U. after 11 cycles Convg = 0.8788D-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=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=5.43D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.29D-04 Max=9.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.32D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.04D-07 Max=9.51D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.59D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.37 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 0.000376638 0.000008698 0.000231008 2 6 0.000213350 -0.000012919 0.000103084 3 6 0.000213400 0.000012876 0.000103137 4 6 0.000376677 -0.000008754 0.000231042 5 1 0.000039166 -0.000002505 0.000033557 6 1 0.000039170 0.000002504 0.000033567 7 1 0.000017046 0.000000905 0.000008748 8 1 0.000017037 -0.000000908 0.000008739 9 6 0.000023211 -0.000006126 -0.000026976 10 1 0.000011477 0.000001897 -0.000017228 11 1 -0.000015922 0.000001925 -0.000004590 12 6 0.000023221 0.000006091 -0.000026952 13 1 0.000011463 -0.000001901 -0.000017219 14 1 -0.000015910 -0.000001922 -0.000004577 15 8 0.000234322 -0.000000021 0.000013176 16 6 -0.000637170 -0.000013258 -0.000246153 17 6 -0.000637182 0.000013380 -0.000246161 18 1 -0.000088418 0.000015237 -0.000009035 19 1 -0.000088421 -0.000015218 -0.000009037 20 6 -0.000128915 -0.000004657 -0.000080923 21 8 0.000072336 -0.000032414 0.000001860 22 6 -0.000128903 0.000004684 -0.000080917 23 8 0.000072327 0.000032407 0.000001849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637182 RMS 0.000151189 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.06214 # 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 2.676781 0.723708 -0.469194 2 6 0 2.036569 1.408669 0.491422 3 6 0 2.036279 -1.408916 0.491728 4 6 0 2.676653 -0.724295 -0.469023 5 1 0 3.229502 1.230664 -1.273848 6 1 0 3.229318 -1.231540 -1.273533 7 1 0 2.039568 -2.510260 0.510933 8 1 0 2.040058 2.510017 0.510370 9 6 0 1.283562 -0.760796 1.591393 10 1 0 0.216820 -1.124962 1.544811 11 1 0 1.702483 -1.129800 2.568098 12 6 0 1.283807 0.760943 1.591288 13 1 0 0.217174 1.125440 1.544825 14 1 0 1.703004 1.129952 2.567873 15 8 0 -1.994595 0.000137 0.367110 16 6 0 -1.063275 -0.674430 -1.689736 17 6 0 -1.063146 0.674469 -1.689754 18 1 0 -0.713957 -1.380312 -2.443906 19 1 0 -0.713692 1.380262 -2.443944 20 6 0 -1.650029 1.136866 -0.392469 21 8 0 -1.873868 2.222066 0.110746 22 6 0 -1.650249 -1.136680 -0.392438 23 8 0 -1.874302 -2.221823 0.110804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342321 0.000000 3 C 2.425222 2.817585 0.000000 4 C 1.448004 2.425221 1.342321 0.000000 5 H 1.099988 2.137978 3.392407 2.185235 0.000000 6 H 2.185235 3.392406 2.137978 1.099988 2.462204 7 H 3.438785 3.918979 1.101517 2.134446 4.312297 8 H 2.134446 1.101517 3.918979 3.438785 2.496989 9 C 2.896693 2.546279 1.481859 2.487438 3.995273 10 H 3.677663 3.292477 2.121331 3.204191 4.750796 11 H 3.689159 3.296669 2.121470 3.215205 4.760685 12 C 2.487439 1.481859 2.546279 2.896694 3.495050 13 H 3.204267 2.121338 3.292585 3.677790 4.126755 14 H 3.215129 2.121462 3.296559 3.689033 4.135113 15 O 4.800491 4.271966 4.271874 4.800466 5.612319 16 C 4.175229 4.325019 3.860763 3.934424 4.714901 17 C 3.934367 3.860675 4.325020 4.175263 4.348467 18 H 4.452357 4.894890 4.022756 3.978285 4.872073 19 H 3.978191 4.022575 4.894898 4.452405 4.115858 20 C 4.347168 3.800808 4.566364 4.710622 4.959380 21 O 4.825952 4.012237 5.349620 5.452011 5.379997 22 C 4.710639 4.566469 3.800836 4.347184 5.494831 23 O 5.452055 5.349790 4.012302 4.825969 6.315516 6 7 8 9 10 6 H 0.000000 7 H 2.496989 0.000000 8 H 4.312296 5.020278 0.000000 9 C 3.495049 2.190790 3.526914 0.000000 10 H 4.126690 2.512044 4.196110 1.128151 0.000000 11 H 4.135179 2.500244 4.194815 1.124994 1.803977 12 C 3.995273 3.526913 2.190790 1.521740 2.167316 13 H 4.750948 4.196233 2.511983 2.167312 2.250402 14 H 4.760534 4.194690 2.500302 2.168957 2.887912 15 O 5.612308 4.753656 4.753782 3.581089 2.746485 16 C 4.348558 4.223844 4.961033 4.034961 3.507693 17 C 4.715014 4.961085 4.223703 4.281699 3.916462 18 H 4.115984 4.194014 5.607763 4.545054 4.103828 19 H 4.872238 5.607843 4.193740 4.985689 4.801267 20 C 5.494875 5.266004 4.039481 4.017808 3.514832 21 O 6.315547 6.153865 3.944799 4.589025 4.198823 22 C 4.959386 4.039499 5.266102 3.561477 2.690542 23 O 5.379962 3.944829 6.154037 3.781381 2.762656 11 12 13 14 15 11 H 0.000000 12 C 2.168953 0.000000 13 H 2.887791 1.128150 0.000000 14 H 2.259752 1.124995 1.803979 0.000000 15 O 4.448537 3.581250 2.746860 4.448829 0.000000 16 C 5.097639 4.281846 3.916818 5.388445 2.356483 17 C 5.388264 4.034960 3.507862 5.097690 2.356483 18 H 5.569750 4.985862 4.801642 6.104183 3.383413 19 H 6.104005 4.544959 4.103867 5.569685 3.383413 20 C 5.014186 3.561460 2.690666 4.472863 1.409907 21 O 5.483053 3.781243 2.762540 4.474842 2.239926 22 C 4.472765 4.018062 3.515315 5.014516 1.409908 23 O 4.474840 4.589376 4.199387 5.483494 2.239926 16 17 18 19 20 16 C 0.000000 17 C 1.348899 0.000000 18 H 1.090442 2.216484 0.000000 19 H 2.216484 1.090442 2.760574 0.000000 20 C 2.303905 1.497062 3.379469 2.268153 0.000000 21 O 3.505494 2.508810 4.566045 2.929348 1.216958 22 C 1.497062 2.303905 2.268153 3.379469 2.273546 23 O 2.508810 3.505494 2.929348 4.566045 3.403582 21 22 23 21 O 0.000000 22 C 3.403582 0.000000 23 O 4.443889 1.216958 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953839 0.6345462 0.5419859 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 445.3483242824 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) = -0.945060186157E-01 A.U. after 11 cycles Convg = 0.8798D-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=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=9.34D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.95D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.57D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=9.99D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-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 0.000350408 0.000009209 0.000218904 2 6 0.000195687 -0.000013620 0.000093904 3 6 0.000195743 0.000013577 0.000093960 4 6 0.000350445 -0.000009262 0.000218935 5 1 0.000036163 -0.000002645 0.000032595 6 1 0.000036168 0.000002645 0.000032605 7 1 0.000015555 0.000000958 0.000007986 8 1 0.000015547 -0.000000961 0.000007977 9 6 0.000014939 -0.000006409 -0.000031195 10 1 0.000011265 0.000001952 -0.000016768 11 1 -0.000016116 0.000002013 -0.000005714 12 6 0.000014936 0.000006373 -0.000031179 13 1 0.000011252 -0.000001957 -0.000016763 14 1 -0.000016110 -0.000002010 -0.000005703 15 8 0.000228156 -0.000000015 0.000003899 16 6 -0.000598082 -0.000013420 -0.000220660 17 6 -0.000598057 0.000013539 -0.000220647 18 1 -0.000083705 0.000015425 -0.000005537 19 1 -0.000083707 -0.000015409 -0.000005534 20 6 -0.000116643 -0.000004331 -0.000075491 21 8 0.000076404 -0.000033150 -0.000000035 22 6 -0.000116663 0.000004358 -0.000075505 23 8 0.000076416 0.000033141 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598082 RMS 0.000141307 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.32749 # 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 2.688435 0.723704 -0.462379 2 6 0 2.042802 1.408662 0.494597 3 6 0 2.042515 -1.408911 0.494905 4 6 0 2.688308 -0.724294 -0.462206 5 1 0 3.245511 1.230657 -1.264022 6 1 0 3.245330 -1.231535 -1.263705 7 1 0 2.045545 -2.510251 0.514012 8 1 0 2.046031 2.510006 0.513445 9 6 0 1.283831 -0.760795 1.590450 10 1 0 0.217325 -1.124917 1.538155 11 1 0 1.697450 -1.129788 2.569419 12 6 0 1.284075 0.760941 1.590346 13 1 0 0.217677 1.125392 1.538172 14 1 0 1.697973 1.129940 2.569196 15 8 0 -1.989765 0.000137 0.369048 16 6 0 -1.082138 -0.674427 -1.698361 17 6 0 -1.082009 0.674469 -1.698380 18 1 0 -0.741598 -1.380328 -2.456525 19 1 0 -0.741332 1.380283 -2.456562 20 6 0 -1.654004 1.136869 -0.394455 21 8 0 -1.872130 2.222060 0.111267 22 6 0 -1.654224 -1.136681 -0.394425 23 8 0 -1.872563 -2.221816 0.111325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342316 0.000000 3 C 2.425212 2.817573 0.000000 4 C 1.447998 2.425212 1.342316 0.000000 5 H 1.099985 2.137974 3.392395 2.185226 0.000000 6 H 2.185226 3.392394 2.137974 1.099985 2.462192 7 H 3.438766 3.918962 1.101510 2.134430 4.312275 8 H 2.134430 1.101510 3.918963 3.438766 2.496973 9 C 2.896681 2.546268 1.481848 2.487426 3.995258 10 H 3.677761 3.292477 2.121401 3.204326 4.750878 11 H 3.689076 3.296648 2.121459 3.215117 4.760616 12 C 2.487427 1.481848 2.546268 2.896681 3.495036 13 H 3.204403 2.121408 3.292587 3.677889 4.126881 14 H 3.215040 2.121451 3.296537 3.688949 4.135042 15 O 4.806285 4.273325 4.273235 4.806262 5.620429 16 C 4.207095 4.348975 3.887588 3.968228 4.748320 17 C 3.968170 3.887497 4.348978 4.207131 4.384683 18 H 4.490957 4.923461 4.057467 4.021435 4.912875 19 H 4.021339 4.057284 4.923471 4.491006 4.164068 20 C 4.362579 3.811910 4.575610 4.724848 4.976966 21 O 4.834552 4.016871 5.353089 5.459621 5.391155 22 C 4.724864 4.575712 3.811941 4.362596 5.510707 23 O 5.459664 5.353257 4.016937 4.834569 6.325017 6 7 8 9 10 6 H 0.000000 7 H 2.496973 0.000000 8 H 4.312274 5.020257 0.000000 9 C 3.495036 2.190781 3.526902 0.000000 10 H 4.126815 2.512052 4.196053 1.128164 0.000000 11 H 4.135109 2.500309 4.194835 1.124996 1.803968 12 C 3.995258 3.526901 2.190781 1.521737 2.167289 13 H 4.751031 4.196177 2.511991 2.167284 2.250309 14 H 4.760462 4.194708 2.500367 2.168949 2.887862 15 O 5.620420 4.754659 4.754782 3.575929 2.739307 16 C 4.384778 4.248205 4.981782 4.052351 3.516616 17 C 4.748437 4.981838 4.248058 4.298091 3.924438 18 H 4.164199 4.227171 5.632610 4.567734 4.116095 19 H 4.913042 5.632695 4.226892 5.006378 4.811738 20 C 5.510753 5.273846 4.049697 4.021424 3.514617 21 O 6.325050 6.156715 3.949259 4.587537 4.195722 22 C 4.976974 4.049721 5.273941 3.565556 2.690298 23 O 5.391122 3.949294 6.156885 3.779579 2.758018 11 12 13 14 15 11 H 0.000000 12 C 2.168945 0.000000 13 H 2.887739 1.128163 0.000000 14 H 2.259728 1.124997 1.803970 0.000000 15 O 4.440036 3.576090 2.739681 4.440329 0.000000 16 C 5.113455 4.298237 3.924795 5.403407 2.356482 17 C 5.403225 4.052351 3.516786 5.113507 2.356481 18 H 5.592123 5.006550 4.812114 6.124608 3.383411 19 H 6.124427 4.567639 4.116135 5.592059 3.383410 20 C 5.015429 3.565539 2.690422 4.474263 1.409906 21 O 5.478987 3.779441 2.757903 4.469874 2.239918 22 C 4.474164 4.021678 3.515100 5.015760 1.409906 23 O 4.469871 4.587888 4.196285 5.479428 2.239918 16 17 18 19 20 16 C 0.000000 17 C 1.348896 0.000000 18 H 1.090447 2.216495 0.000000 19 H 2.216495 1.090447 2.760611 0.000000 20 C 2.303908 1.497068 3.379481 2.268150 0.000000 21 O 3.505492 2.508814 4.566054 2.929341 1.216952 22 C 1.497067 2.303908 2.268150 3.379481 2.273550 23 O 2.508814 3.505492 2.929341 4.566054 3.403578 21 22 23 21 O 0.000000 22 C 3.403579 0.000000 23 O 4.443876 1.216952 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951560 0.6314758 0.5398017 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 445.0667215116 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) = -0.945980560935E-01 A.U. after 11 cycles Convg = 0.8860D-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=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=5.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.35D-04 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.26D-06 Max=4.89D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.87D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=9.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.45 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 0.000325657 0.000009676 0.000207438 2 6 0.000179703 -0.000014253 0.000085686 3 6 0.000179757 0.000014209 0.000085738 4 6 0.000325698 -0.000009722 0.000207470 5 1 0.000033286 -0.000002771 0.000031634 6 1 0.000033290 0.000002771 0.000031643 7 1 0.000014212 0.000001006 0.000007306 8 1 0.000014203 -0.000001009 0.000007297 9 6 0.000008480 -0.000006656 -0.000034251 10 1 0.000011149 0.000001996 -0.000016196 11 1 -0.000016121 0.000002091 -0.000006692 12 6 0.000008464 0.000006619 -0.000034245 13 1 0.000011136 -0.000002004 -0.000016191 14 1 -0.000016117 -0.000002088 -0.000006684 15 8 0.000221554 -0.000000020 -0.000004974 16 6 -0.000561638 -0.000013587 -0.000197254 17 6 -0.000561655 0.000013700 -0.000197263 18 1 -0.000079275 0.000015612 -0.000002288 19 1 -0.000079277 -0.000015594 -0.000002290 20 6 -0.000105657 -0.000004004 -0.000070747 21 8 0.000079404 -0.000033871 -0.000002192 22 6 -0.000105647 0.000004031 -0.000070743 23 8 0.000079392 0.000033869 -0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561655 RMS 0.000132171 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.59284 # 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 2.700058 0.723701 -0.455507 2 6 0 2.048917 1.408656 0.497725 3 6 0 2.048632 -1.408906 0.498035 4 6 0 2.699932 -0.724292 -0.455333 5 1 0 3.261555 1.230650 -1.254057 6 1 0 3.261376 -1.231530 -1.253738 7 1 0 2.051391 -2.510242 0.517034 8 1 0 2.051873 2.509996 0.516464 9 6 0 1.283909 -0.760794 1.589362 10 1 0 0.217675 -1.124876 1.531274 11 1 0 1.692135 -1.129773 2.570600 12 6 0 1.284152 0.760939 1.589257 13 1 0 0.218026 1.125348 1.531292 14 1 0 1.692658 1.129927 2.570377 15 8 0 -1.984768 0.000136 0.370924 16 6 0 -1.101066 -0.674423 -1.706823 17 6 0 -1.100937 0.674469 -1.706842 18 1 0 -0.769398 -1.380343 -2.468900 19 1 0 -0.769133 1.380304 -2.468938 20 6 0 -1.657880 1.136872 -0.396413 21 8 0 -1.870202 2.222053 0.111780 22 6 0 -1.658100 -1.136684 -0.396383 23 8 0 -1.870636 -2.221810 0.111837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342311 0.000000 3 C 2.425202 2.817562 0.000000 4 C 1.447993 2.425202 1.342311 0.000000 5 H 1.099982 2.137971 3.392383 2.185218 0.000000 6 H 2.185218 3.392383 2.137971 1.099982 2.462180 7 H 3.438748 3.918946 1.101504 2.134414 4.312254 8 H 2.134414 1.101504 3.918947 3.438748 2.496959 9 C 2.896669 2.546257 1.481838 2.487415 3.995243 10 H 3.677874 3.292484 2.121476 3.204477 4.750977 11 H 3.688983 3.296623 2.121445 3.215018 4.760534 12 C 2.487415 1.481838 2.546257 2.896669 3.495023 13 H 3.204555 2.121483 3.292595 3.678003 4.127025 14 H 3.214941 2.121437 3.296512 3.688855 4.134958 15 O 4.811873 4.274415 4.274327 4.811851 5.628378 16 C 4.238996 4.372831 3.914264 4.002037 4.781921 17 C 4.001977 3.914170 4.372838 4.239034 4.421050 18 H 4.529666 4.951998 4.092043 4.064616 4.953959 19 H 4.064519 4.091858 4.952012 4.529717 4.212455 20 C 4.377879 3.822786 4.584676 4.738980 4.994516 21 O 4.842948 4.021202 5.356334 5.467055 5.402159 22 C 4.738994 4.584775 3.822820 4.377898 5.526562 23 O 5.467097 5.356500 4.021271 4.842967 6.334393 6 7 8 9 10 6 H 0.000000 7 H 2.496959 0.000000 8 H 4.312254 5.020238 0.000000 9 C 3.495023 2.190772 3.526889 0.000000 10 H 4.126958 2.512058 4.196000 1.128177 0.000000 11 H 4.135025 2.500378 4.194855 1.124999 1.803954 12 C 3.995243 3.526889 2.190772 1.521734 2.167264 13 H 4.751131 4.196125 2.511996 2.167259 2.250224 14 H 4.760379 4.194727 2.500437 2.168938 2.887810 15 O 5.628371 4.755410 4.755528 3.570413 2.731817 16 C 4.421149 4.272442 5.002456 4.069447 3.525232 17 C 4.782040 5.002517 4.272289 4.314212 3.932147 18 H 4.212589 4.260202 5.657447 4.590141 4.128071 19 H 4.954129 5.657538 4.259918 5.026836 4.821972 20 C 5.526610 5.281526 4.059690 4.024743 3.514141 21 O 6.334427 6.159362 3.953397 4.585743 4.192390 22 C 4.994527 4.059719 5.281616 3.569298 2.689709 23 O 5.402129 3.953437 6.159528 3.777406 2.753018 11 12 13 14 15 11 H 0.000000 12 C 2.168934 0.000000 13 H 2.887686 1.128175 0.000000 14 H 2.259700 1.125000 1.803956 0.000000 15 O 4.431127 3.570574 2.732189 4.431420 0.000000 16 C 5.128905 4.314358 3.932502 5.418027 2.356480 17 C 5.417845 4.069447 3.525403 5.128958 2.356479 18 H 5.614133 5.027007 4.822347 6.144712 3.383408 19 H 6.144531 4.590048 4.128114 5.614071 3.383408 20 C 5.016318 3.569281 2.689833 4.475265 1.409905 21 O 5.474558 3.777267 2.752903 4.464461 2.239910 22 C 4.475166 4.024996 3.514622 5.016649 1.409905 23 O 4.464458 4.586093 4.192950 5.475000 2.239910 16 17 18 19 20 16 C 0.000000 17 C 1.348893 0.000000 18 H 1.090453 2.216507 0.000000 19 H 2.216507 1.090453 2.760647 0.000000 20 C 2.303912 1.497072 3.379493 2.268147 0.000000 21 O 3.505491 2.508818 4.566063 2.929334 1.216946 22 C 1.497072 2.303912 2.268147 3.379493 2.273556 23 O 2.508818 3.505491 2.929334 4.566063 3.403576 21 22 23 21 O 0.000000 22 C 3.403576 0.000000 23 O 4.443863 1.216946 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950063 0.6284838 0.5376517 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 444.7949818171 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) = -0.946840469584E-01 A.U. after 11 cycles Convg = 0.9303D-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=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=9.52D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.49 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 0.000302345 0.000010076 0.000196539 2 6 0.000165300 -0.000014794 0.000078382 3 6 0.000165363 0.000014750 0.000078436 4 6 0.000302380 -0.000010120 0.000196566 5 1 0.000030545 -0.000002877 0.000030657 6 1 0.000030548 0.000002878 0.000030665 7 1 0.000013008 0.000001047 0.000006701 8 1 0.000012999 -0.000001051 0.000006691 9 6 0.000003721 -0.000006857 -0.000036184 10 1 0.000011102 0.000002026 -0.000015516 11 1 -0.000015934 0.000002156 -0.000007513 12 6 0.000003694 0.000006817 -0.000036182 13 1 0.000011090 -0.000002036 -0.000015515 14 1 -0.000015935 -0.000002152 -0.000007507 15 8 0.000214536 -0.000000011 -0.000013497 16 6 -0.000527778 -0.000013753 -0.000175842 17 6 -0.000527750 0.000013864 -0.000175830 18 1 -0.000075110 0.000015789 0.000000718 19 1 -0.000075111 -0.000015775 0.000000720 20 6 -0.000095852 -0.000003688 -0.000066582 21 8 0.000081348 -0.000034570 -0.000004657 22 6 -0.000095868 0.000003715 -0.000066595 23 8 0.000081358 0.000034565 -0.000004655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527778 RMS 0.000123725 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.85819 # 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 2.711634 0.723697 -0.448583 2 6 0 2.054925 1.408650 0.500816 3 6 0 2.054642 -1.408901 0.501128 4 6 0 2.711510 -0.724290 -0.448409 5 1 0 3.277600 1.230644 -1.243971 6 1 0 3.277423 -1.231525 -1.243650 7 1 0 2.057118 -2.510234 0.520009 8 1 0 2.057596 2.509987 0.519436 9 6 0 1.283831 -0.760793 1.588152 10 1 0 0.217908 -1.124839 1.524217 11 1 0 1.686595 -1.129757 2.571654 12 6 0 1.284074 0.760937 1.588047 13 1 0 0.218255 1.125307 1.524236 14 1 0 1.687118 1.129912 2.571431 15 8 0 -1.979616 0.000136 0.372727 16 6 0 -1.120063 -0.674420 -1.715124 17 6 0 -1.119933 0.674470 -1.715143 18 1 0 -0.797359 -1.380357 -2.481032 19 1 0 -0.797093 1.380324 -2.481069 20 6 0 -1.661666 1.136876 -0.398349 21 8 0 -1.868096 2.222048 0.112272 22 6 0 -1.661886 -1.136686 -0.398320 23 8 0 -1.868530 -2.221804 0.112330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342306 0.000000 3 C 2.425194 2.817551 0.000000 4 C 1.447988 2.425194 1.342306 0.000000 5 H 1.099979 2.137967 3.392373 2.185210 0.000000 6 H 2.185210 3.392372 2.137967 1.099979 2.462169 7 H 3.438732 3.918931 1.101498 2.134399 4.312235 8 H 2.134399 1.101498 3.918932 3.438731 2.496945 9 C 2.896657 2.546246 1.481828 2.487404 3.995229 10 H 3.678002 3.292498 2.121555 3.204644 4.751093 11 H 3.688879 3.296596 2.121429 3.214908 4.760439 12 C 2.487404 1.481828 2.546246 2.896658 3.495011 13 H 3.204722 2.121562 3.292610 3.678132 4.127185 14 H 3.214830 2.121420 3.296483 3.688750 4.134861 15 O 4.817252 4.275259 4.275174 4.817231 5.636150 16 C 4.270920 4.396603 3.940811 4.035840 4.815672 17 C 4.035777 3.940713 4.396614 4.270960 4.457536 18 H 4.568470 4.980512 4.126500 4.107814 4.995291 19 H 4.107715 4.126312 4.980529 4.568523 4.260979 20 C 4.393062 3.833459 4.593581 4.753011 5.012007 21 O 4.851138 4.025255 5.359372 5.474309 5.412990 22 C 4.753024 4.593677 3.833496 4.393082 5.542373 23 O 5.474349 5.359535 4.025327 4.851158 6.343627 6 7 8 9 10 6 H 0.000000 7 H 2.496945 0.000000 8 H 4.312234 5.020221 0.000000 9 C 3.495010 2.190763 3.526878 0.000000 10 H 4.127118 2.512060 4.195950 1.128189 0.000000 11 H 4.134929 2.500450 4.194874 1.125002 1.803937 12 C 3.995229 3.526877 2.190763 1.521730 2.167241 13 H 4.751248 4.196075 2.511998 2.167236 2.250146 14 H 4.760284 4.194746 2.500509 2.168927 2.887757 15 O 5.636145 4.755930 4.756044 3.564598 2.724080 16 C 4.457639 4.296570 5.023069 4.086294 3.533607 17 C 4.815794 5.023136 4.296411 4.330106 3.939643 18 H 4.261117 4.293123 5.682283 4.612317 4.139816 19 H 4.995463 5.682379 4.292833 5.047097 4.832016 20 C 5.542424 5.289059 4.069480 4.027814 3.513462 21 O 6.343663 6.161822 3.957240 4.583689 4.188872 22 C 5.012021 4.069515 5.289144 3.572760 2.688850 23 O 5.412963 3.957285 6.161984 3.774915 2.747723 11 12 13 14 15 11 H 0.000000 12 C 2.168923 0.000000 13 H 2.887632 1.128187 0.000000 14 H 2.259669 1.125003 1.803939 0.000000 15 O 4.421882 3.564757 2.724449 4.422175 0.000000 16 C 5.144038 4.330250 3.939996 5.432351 2.356477 17 C 5.432169 4.086293 3.533776 5.144092 2.356476 18 H 5.635819 5.047267 4.832390 6.164532 3.383405 19 H 6.164351 4.612223 4.139859 5.635758 3.383405 20 C 5.016911 3.572742 2.688972 4.475935 1.409904 21 O 5.469824 3.774776 2.747607 4.458674 2.239903 22 C 4.475837 4.028065 3.513939 5.017242 1.409904 23 O 4.458672 4.584037 4.189428 5.470266 2.239903 16 17 18 19 20 16 C 0.000000 17 C 1.348891 0.000000 18 H 1.090458 2.216519 0.000000 19 H 2.216518 1.090458 2.760681 0.000000 20 C 2.303915 1.497077 3.379505 2.268143 0.000000 21 O 3.505490 2.508822 4.566073 2.929328 1.216941 22 C 1.497076 2.303915 2.268143 3.379505 2.273562 23 O 2.508822 3.505490 2.929328 4.566072 3.403574 21 22 23 21 O 0.000000 22 C 3.403575 0.000000 23 O 4.443852 1.216941 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949322 0.6255625 0.5355318 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 444.5322106553 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) = -0.947644250264E-01 A.U. after 12 cycles Convg = 0.2953D-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=4.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.55D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.23D-06 Max=4.80D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.07D-07 Max=9.50D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.53 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 0.000280433 0.000010389 0.000186137 2 6 0.000152372 -0.000015217 0.000071934 3 6 0.000152438 0.000015173 0.000071994 4 6 0.000280470 -0.000010428 0.000186160 5 1 0.000027941 -0.000002962 0.000029644 6 1 0.000027947 0.000002964 0.000029654 7 1 0.000011929 0.000001080 0.000006165 8 1 0.000011913 -0.000001084 0.000006154 9 6 0.000000530 -0.000007008 -0.000037050 10 1 0.000011097 0.000002044 -0.000014743 11 1 -0.000015570 0.000002201 -0.000008169 12 6 0.000000495 0.000006967 -0.000037054 13 1 0.000011087 -0.000002057 -0.000014744 14 1 -0.000015574 -0.000002198 -0.000008166 15 8 0.000207106 -0.000000011 -0.000021682 16 6 -0.000496249 -0.000013918 -0.000156246 17 6 -0.000496258 0.000014023 -0.000156247 18 1 -0.000071192 0.000015963 0.000003501 19 1 -0.000071194 -0.000015945 0.000003499 20 6 -0.000087176 -0.000003365 -0.000063024 21 8 0.000082316 -0.000035254 -0.000007342 22 6 -0.000087167 0.000003385 -0.000063019 23 8 0.000082306 0.000035257 -0.000007355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496258 RMS 0.000115912 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.12354 # 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 2.723150 0.723694 -0.441614 2 6 0 2.060837 1.408644 0.503880 3 6 0 2.060557 -1.408897 0.504194 4 6 0 2.723027 -0.724289 -0.441438 5 1 0 3.293610 1.230637 -1.233783 6 1 0 3.293436 -1.231521 -1.233459 7 1 0 2.062741 -2.510226 0.522949 8 1 0 2.063212 2.509978 0.522371 9 6 0 1.283640 -0.760792 1.586850 10 1 0 0.218062 -1.124807 1.517038 11 1 0 1.680895 -1.129738 2.572600 12 6 0 1.283881 0.760935 1.586745 13 1 0 0.218406 1.125270 1.517057 14 1 0 1.681416 1.129895 2.572378 15 8 0 -1.974324 0.000136 0.374444 16 6 0 -1.139133 -0.674417 -1.723268 17 6 0 -1.139004 0.674471 -1.723286 18 1 0 -0.825482 -1.380370 -2.492919 19 1 0 -0.825217 1.380343 -2.492956 20 6 0 -1.665373 1.136880 -0.400275 21 8 0 -1.865827 2.222042 0.112731 22 6 0 -1.665594 -1.136689 -0.400245 23 8 0 -1.866261 -2.221798 0.112788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342302 0.000000 3 C 2.425186 2.817540 0.000000 4 C 1.447983 2.425186 1.342302 0.000000 5 H 1.099976 2.137964 3.392362 2.185203 0.000000 6 H 2.185203 3.392362 2.137964 1.099976 2.462158 7 H 3.438716 3.918917 1.101492 2.134384 4.312216 8 H 2.134384 1.101492 3.918917 3.438715 2.496932 9 C 2.896646 2.546235 1.481818 2.487393 3.995215 10 H 3.678143 3.292518 2.121638 3.204824 4.751224 11 H 3.688766 3.296565 2.121409 3.214788 4.760334 12 C 2.487393 1.481818 2.546235 2.896646 3.494998 13 H 3.204902 2.121645 3.292630 3.678274 4.127360 14 H 3.214709 2.121401 3.296452 3.688636 4.134752 15 O 4.822421 4.275882 4.275801 4.822402 5.643727 16 C 4.302857 4.420310 3.967250 4.069627 4.849540 17 C 4.069562 3.967148 4.420326 4.302900 4.494106 18 H 4.607356 5.009016 4.160857 4.151016 5.036834 19 H 4.150915 4.160665 5.009038 4.607411 4.309601 20 C 4.408125 3.843955 4.602348 4.766939 5.029417 21 O 4.859120 4.029057 5.362225 5.481382 5.423630 22 C 4.766949 4.602439 3.843997 4.408148 5.558122 23 O 5.481421 5.362384 4.029133 4.859143 6.352703 6 7 8 9 10 6 H 0.000000 7 H 2.496932 0.000000 8 H 4.312215 5.020204 0.000000 9 C 3.494998 2.190754 3.526866 0.000000 10 H 4.127293 2.512059 4.195903 1.128200 0.000000 11 H 4.134820 2.500525 4.194894 1.125005 1.803917 12 C 3.995215 3.526865 2.190754 1.521727 2.167221 13 H 4.751380 4.196029 2.511996 2.167216 2.250077 14 H 4.760177 4.194765 2.500585 2.168915 2.887703 15 O 5.643725 4.756245 4.756352 3.558549 2.716169 16 C 4.494213 4.320612 5.043638 4.102947 3.541809 17 C 4.849666 5.043713 4.320445 4.345824 3.946990 18 H 4.309743 4.325953 5.707130 4.634305 4.151392 19 H 5.037010 5.707234 4.325655 5.067204 4.841927 20 C 5.558175 5.296467 4.079096 4.030695 3.512641 21 O 6.352741 6.164113 3.960816 4.581427 4.185220 22 C 5.029435 4.079138 5.296545 3.576006 2.687801 23 O 5.423606 3.960868 6.164270 3.772171 2.742209 11 12 13 14 15 11 H 0.000000 12 C 2.168911 0.000000 13 H 2.887578 1.128199 0.000000 14 H 2.259633 1.125006 1.803919 0.000000 15 O 4.412384 3.558706 2.716534 4.412676 0.000000 16 C 5.158911 4.345966 3.947340 5.446432 2.356473 17 C 5.446250 4.102944 3.541977 5.158964 2.356472 18 H 5.657228 5.067372 4.842297 6.184109 3.383402 19 H 6.183928 4.634212 4.151435 5.657167 3.383401 20 C 5.017275 3.575987 2.687921 4.476350 1.409903 21 O 5.464853 3.772030 2.742092 4.452593 2.239896 22 C 4.476253 4.030943 3.513113 5.017606 1.409904 23 O 4.452593 4.581772 4.185770 5.465295 2.239896 16 17 18 19 20 16 C 0.000000 17 C 1.348889 0.000000 18 H 1.090463 2.216530 0.000000 19 H 2.216530 1.090463 2.760713 0.000000 20 C 2.303919 1.497080 3.379516 2.268139 0.000000 21 O 3.505489 2.508825 4.566082 2.929323 1.216935 22 C 1.497080 2.303918 2.268139 3.379516 2.273570 23 O 2.508825 3.505489 2.929323 4.566081 3.403573 21 22 23 21 O 0.000000 22 C 3.403574 0.000000 23 O 4.443840 1.216935 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949301 0.6227031 0.5334369 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 444.2773562220 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) = -0.948395877055E-01 A.U. after 12 cycles Convg = 0.3058D-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=4.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.43D-04 Max=9.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=4.74D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-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 0.000259838 0.000010613 0.000176144 2 6 0.000140827 -0.000015508 0.000066301 3 6 0.000140899 0.000015463 0.000066365 4 6 0.000259882 -0.000010647 0.000176168 5 1 0.000025486 -0.000003019 0.000028587 6 1 0.000025489 0.000003023 0.000028595 7 1 0.000010976 0.000001103 0.000005700 8 1 0.000010966 -0.000001107 0.000005690 9 6 -0.000001270 -0.000007095 -0.000036947 10 1 0.000011110 0.000002044 -0.000013893 11 1 -0.000015043 0.000002229 -0.000008653 12 6 -0.000001318 0.000007049 -0.000036958 13 1 0.000011099 -0.000002058 -0.000013896 14 1 -0.000015050 -0.000002226 -0.000008650 15 8 0.000199352 -0.000000010 -0.000029528 16 6 -0.000466949 -0.000014074 -0.000138348 17 6 -0.000466943 0.000014180 -0.000138346 18 1 -0.000067496 0.000016125 0.000006072 19 1 -0.000067501 -0.000016112 0.000006074 20 6 -0.000079520 -0.000003043 -0.000059975 21 8 0.000082354 -0.000035914 -0.000010260 22 6 -0.000079557 0.000003078 -0.000059977 23 8 0.000082369 0.000035908 -0.000010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466949 RMS 0.000108678 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.38888 # 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 2.734591 0.723691 -0.434606 2 6 0 2.066668 1.408638 0.506930 3 6 0 2.066393 -1.408893 0.507246 4 6 0 2.734471 -0.724288 -0.434429 5 1 0 3.309548 1.230631 -1.223516 6 1 0 3.309377 -1.231517 -1.223189 7 1 0 2.068277 -2.510220 0.525866 8 1 0 2.068742 2.509969 0.525283 9 6 0 1.283377 -0.760792 1.585487 10 1 0 0.218181 -1.124779 1.509795 11 1 0 1.675103 -1.129717 2.573460 12 6 0 1.283616 0.760932 1.585382 13 1 0 0.218520 1.125236 1.509812 14 1 0 1.675621 1.129877 2.573237 15 8 0 -1.968908 0.000136 0.376064 16 6 0 -1.158285 -0.674415 -1.731260 17 6 0 -1.158155 0.674473 -1.731278 18 1 0 -0.853772 -1.380383 -2.504565 19 1 0 -0.853506 1.380362 -2.504602 20 6 0 -1.669015 1.136885 -0.402199 21 8 0 -1.863410 2.222037 0.113141 22 6 0 -1.669236 -1.136693 -0.402169 23 8 0 -1.863845 -2.221793 0.113198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342298 0.000000 3 C 2.425178 2.817531 0.000000 4 C 1.447979 2.425178 1.342298 0.000000 5 H 1.099973 2.137961 3.392353 2.185195 0.000000 6 H 2.185195 3.392352 2.137961 1.099973 2.462148 7 H 3.438700 3.918904 1.101486 2.134369 4.312198 8 H 2.134369 1.101486 3.918904 3.438700 2.496919 9 C 2.896634 2.546224 1.481807 2.487382 3.995201 10 H 3.678296 3.292544 2.121724 3.205014 4.751368 11 H 3.688645 3.296530 2.121387 3.214658 4.760218 12 C 2.487382 1.481807 2.546224 2.896635 3.494985 13 H 3.205093 2.121731 3.292656 3.678427 4.127547 14 H 3.214580 2.121379 3.296418 3.688515 4.134634 15 O 4.827383 4.276316 4.276239 4.827366 5.651094 16 C 4.334801 4.443977 3.993609 4.103389 4.883496 17 C 4.103322 3.993502 4.443997 4.334845 4.530729 18 H 4.646311 5.037530 4.195138 4.194211 5.078554 19 H 4.194108 4.194942 5.037557 4.646369 4.358281 20 C 4.423068 3.854309 4.611003 4.780763 5.046725 21 O 4.866897 4.032643 5.364916 5.488276 5.434062 22 C 4.780771 4.611090 3.854355 4.423093 5.573789 23 O 5.488313 5.365071 4.032722 4.866921 6.361606 6 7 8 9 10 6 H 0.000000 7 H 2.496919 0.000000 8 H 4.312197 5.020188 0.000000 9 C 3.494985 2.190745 3.526855 0.000000 10 H 4.127480 2.512054 4.195859 1.128211 0.000000 11 H 4.134701 2.500603 4.194912 1.125008 1.803893 12 C 3.995201 3.526854 2.190745 1.521724 2.167204 13 H 4.751524 4.195985 2.511992 2.167198 2.250015 14 H 4.760061 4.194783 2.500662 2.168901 2.887649 15 O 5.651095 4.756383 4.756484 3.552334 2.708161 16 C 4.530839 4.344594 5.064187 4.119465 3.549919 17 C 4.883625 5.064269 4.344419 4.361421 3.954259 18 H 4.358428 4.358716 5.732007 4.656160 4.162872 19 H 5.078733 5.732117 4.358411 5.087203 4.851765 20 C 5.573845 5.303774 4.088570 4.033447 3.511745 21 O 6.361646 6.166259 3.964163 4.579011 4.181488 22 C 5.046747 4.088621 5.303846 3.579107 2.686650 23 O 5.434041 3.964223 6.166411 3.769239 2.736558 11 12 13 14 15 11 H 0.000000 12 C 2.168897 0.000000 13 H 2.887524 1.128210 0.000000 14 H 2.259594 1.125009 1.803895 0.000000 15 O 4.402719 3.552488 2.708520 4.403008 0.000000 16 C 5.173587 4.361561 3.954603 5.460328 2.356468 17 C 5.460148 4.119460 3.550083 5.173638 2.356468 18 H 5.678413 5.087369 4.852130 6.203491 3.383398 19 H 6.203311 4.656066 4.162914 5.678351 3.383398 20 C 5.017485 3.579084 2.686766 4.476590 1.409903 21 O 5.459716 3.769097 2.736439 4.446305 2.239889 22 C 4.476496 4.033692 3.512210 5.017813 1.409904 23 O 4.446309 4.579354 4.182030 5.460156 2.239889 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 H 1.090468 2.216541 0.000000 19 H 2.216541 1.090468 2.760744 0.000000 20 C 2.303922 1.497082 3.379527 2.268135 0.000000 21 O 3.505488 2.508829 4.566090 2.929318 1.216930 22 C 1.497082 2.303922 2.268135 3.379527 2.273578 23 O 2.508829 3.505488 2.929318 4.566090 3.403573 21 22 23 21 O 0.000000 22 C 3.403574 0.000000 23 O 4.443830 1.216930 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949964 0.6198962 0.5313615 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 444.0292554059 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) = -0.949098983033E-01 A.U. after 11 cycles Convg = 0.8620D-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=3.65D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=5.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.45D-04 Max=9.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.20D-06 Max=4.69D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.42D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-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 0.000240545 0.000010726 0.000166515 2 6 0.000130519 -0.000015651 0.000061414 3 6 0.000130586 0.000015604 0.000061468 4 6 0.000240593 -0.000010756 0.000166539 5 1 0.000023185 -0.000003048 0.000027475 6 1 0.000023185 0.000003051 0.000027479 7 1 0.000010133 0.000001116 0.000005294 8 1 0.000010128 -0.000001120 0.000005287 9 6 -0.000001875 -0.000007120 -0.000035981 10 1 0.000011116 0.000002029 -0.000012985 11 1 -0.000014376 0.000002236 -0.000008968 12 6 -0.000001938 0.000007071 -0.000036000 13 1 0.000011107 -0.000002044 -0.000012988 14 1 -0.000014385 -0.000002233 -0.000008970 15 8 0.000191330 -0.000000013 -0.000037053 16 6 -0.000439657 -0.000014228 -0.000121986 17 6 -0.000439665 0.000014326 -0.000121993 18 1 -0.000064011 0.000016281 0.000008450 19 1 -0.000064015 -0.000016266 0.000008449 20 6 -0.000072842 -0.000002742 -0.000057392 21 8 0.000081587 -0.000036534 -0.000013333 22 6 -0.000072838 0.000002775 -0.000057385 23 8 0.000081588 0.000036540 -0.000013336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439665 RMS 0.000101972 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.65424 # 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 2.745947 0.723688 -0.427567 2 6 0 2.072436 1.408632 0.509978 3 6 0 2.072164 -1.408889 0.510296 4 6 0 2.745828 -0.724287 -0.427388 5 1 0 3.325380 1.230625 -1.213191 6 1 0 3.325212 -1.231513 -1.212862 7 1 0 2.073743 -2.510213 0.528772 8 1 0 2.074203 2.509960 0.528186 9 6 0 1.283088 -0.760791 1.584097 10 1 0 0.218306 -1.124755 1.502546 11 1 0 1.669289 -1.129694 2.574254 12 6 0 1.283323 0.760929 1.583990 13 1 0 0.218640 1.125206 1.502560 14 1 0 1.669802 1.129857 2.574031 15 8 0 -1.963383 0.000136 0.377573 16 6 0 -1.177524 -0.674412 -1.739105 17 6 0 -1.177395 0.674475 -1.739123 18 1 0 -0.882231 -1.380395 -2.515971 19 1 0 -0.881966 1.380379 -2.516008 20 6 0 -1.672605 1.136890 -0.404133 21 8 0 -1.860865 2.222032 0.113489 22 6 0 -1.672826 -1.136696 -0.404103 23 8 0 -1.861299 -2.221787 0.113547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342295 0.000000 3 C 2.425171 2.817521 0.000000 4 C 1.447975 2.425171 1.342295 0.000000 5 H 1.099970 2.137958 3.392343 2.185188 0.000000 6 H 2.185188 3.392343 2.137958 1.099970 2.462138 7 H 3.438685 3.918891 1.101480 2.134355 4.312180 8 H 2.134355 1.101480 3.918891 3.438685 2.496906 9 C 2.896623 2.546213 1.481797 2.487371 3.995187 10 H 3.678457 3.292574 2.121811 3.205213 4.751521 11 H 3.688516 3.296493 2.121363 3.214522 4.760093 12 C 2.487372 1.481797 2.546213 2.896624 3.494973 13 H 3.205291 2.121818 3.292685 3.678587 4.127742 14 H 3.214444 2.121355 3.296381 3.688387 4.134507 15 O 4.832139 4.276591 4.276518 4.832124 5.658238 16 C 4.366743 4.467627 4.019917 4.137122 4.917510 17 C 4.137053 4.019806 4.467653 4.366790 4.567372 18 H 4.685325 5.066073 4.229368 4.237389 5.120416 19 H 4.237285 4.229170 5.066105 4.685386 4.406985 20 C 4.437892 3.864554 4.619574 4.794483 5.063913 21 O 4.874473 4.036047 5.367472 5.494994 5.444273 22 C 4.794490 4.619657 3.864603 4.437918 5.589356 23 O 5.495029 5.367623 4.036130 4.874499 6.370324 6 7 8 9 10 6 H 0.000000 7 H 2.496906 0.000000 8 H 4.312180 5.020173 0.000000 9 C 3.494972 2.190736 3.526844 0.000000 10 H 4.127675 2.512046 4.195818 1.128220 0.000000 11 H 4.134574 2.500682 4.194930 1.125012 1.803867 12 C 3.995187 3.526843 2.190736 1.521720 2.167188 13 H 4.751677 4.195943 2.511984 2.167183 2.249961 14 H 4.759938 4.194802 2.500741 2.168886 2.887594 15 O 5.658240 4.756375 4.756470 3.546024 2.700132 16 C 4.567486 4.368543 5.084739 4.135909 3.558012 17 C 4.917642 5.084828 4.368362 4.376957 3.961518 18 H 4.407135 4.391439 5.756931 4.677935 4.174328 19 H 5.120597 5.757049 4.391128 5.107145 4.861592 20 C 5.589414 5.311007 4.097939 4.036133 3.510841 21 O 6.370366 6.168285 3.967321 4.576500 4.177728 22 C 5.063937 4.097997 5.311072 3.582132 2.685485 23 O 5.444254 3.967387 6.168431 3.766191 2.730852 11 12 13 14 15 11 H 0.000000 12 C 2.168882 0.000000 13 H 2.887470 1.128219 0.000000 14 H 2.259551 1.125013 1.803869 0.000000 15 O 4.392975 3.546175 2.700482 4.393260 0.000000 16 C 5.188130 4.377093 3.961855 5.474103 2.356462 17 C 5.473925 4.135903 3.558171 5.188179 2.356462 18 H 5.699430 5.107307 4.861949 6.222729 3.383393 19 H 6.222551 4.677840 4.174367 5.699367 3.383393 20 C 5.017614 3.582107 2.685595 4.476739 1.409903 21 O 5.454485 3.766047 2.730730 4.439901 2.239882 22 C 4.476649 4.036374 3.511297 5.017939 1.409904 23 O 4.439909 4.576839 4.178261 5.454922 2.239882 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 H 1.090472 2.216552 0.000000 19 H 2.216552 1.090472 2.760774 0.000000 20 C 2.303925 1.497084 3.379538 2.268130 0.000000 21 O 3.505488 2.508832 4.566099 2.929314 1.216925 22 C 1.497084 2.303925 2.268130 3.379537 2.273587 23 O 2.508832 3.505488 2.929314 4.566099 3.403574 21 22 23 21 O 0.000000 22 C 3.403574 0.000000 23 O 4.443819 1.216925 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951271 0.6171318 0.5292999 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 443.7866979510 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) = -0.949756895084E-01 A.U. after 11 cycles Convg = 0.8739D-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=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.18D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.38D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.10D-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 0.000222536 0.000010739 0.000157237 2 6 0.000121290 -0.000015642 0.000057168 3 6 0.000121360 0.000015594 0.000057219 4 6 0.000222569 -0.000010765 0.000157252 5 1 0.000021046 -0.000003048 0.000026310 6 1 0.000021050 0.000003050 0.000026315 7 1 0.000009383 0.000001117 0.000004938 8 1 0.000009374 -0.000001121 0.000004931 9 6 -0.000001527 -0.000007080 -0.000034307 10 1 0.000011096 0.000001999 -0.000012033 11 1 -0.000013589 0.000002222 -0.000009125 12 6 -0.000001588 0.000007033 -0.000034329 13 1 0.000011092 -0.000002017 -0.000012039 14 1 -0.000013603 -0.000002221 -0.000009131 15 8 0.000183095 -0.000000004 -0.000044246 16 6 -0.000414221 -0.000014371 -0.000107033 17 6 -0.000414199 0.000014467 -0.000107025 18 1 -0.000060724 0.000016425 0.000010643 19 1 -0.000060725 -0.000016412 0.000010646 20 6 -0.000066955 -0.000002468 -0.000055179 21 8 0.000080092 -0.000037118 -0.000016514 22 6 -0.000066964 0.000002497 -0.000055183 23 8 0.000080110 0.000037125 -0.000016512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414221 RMS 0.000095748 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: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.91959 # 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 2.757205 0.723685 -0.420503 2 6 0 2.078156 1.408627 0.513035 3 6 0 2.077887 -1.408886 0.513355 4 6 0 2.757088 -0.724286 -0.420323 5 1 0 3.341075 1.230619 -1.202833 6 1 0 3.340909 -1.231508 -1.202502 7 1 0 2.079159 -2.510207 0.531681 8 1 0 2.079612 2.509952 0.531092 9 6 0 1.282813 -0.760791 1.582710 10 1 0 0.218476 -1.124736 1.495346 11 1 0 1.663517 -1.129671 2.575007 12 6 0 1.283045 0.760927 1.582602 13 1 0 0.218805 1.125178 1.495357 14 1 0 1.664024 1.129836 2.574783 15 8 0 -1.957767 0.000136 0.378960 16 6 0 -1.196860 -0.674409 -1.746808 17 6 0 -1.196729 0.674477 -1.746826 18 1 0 -0.910865 -1.380405 -2.527140 19 1 0 -0.910599 1.380396 -2.527177 20 6 0 -1.676156 1.136896 -0.406087 21 8 0 -1.858208 2.222027 0.113762 22 6 0 -1.676377 -1.136700 -0.406057 23 8 0 -1.858642 -2.221782 0.113819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342291 0.000000 3 C 2.425164 2.817512 0.000000 4 C 1.447971 2.425164 1.342291 0.000000 5 H 1.099967 2.137955 3.392334 2.185181 0.000000 6 H 2.185181 3.392333 2.137955 1.099967 2.462127 7 H 3.438671 3.918878 1.101474 2.134342 4.312163 8 H 2.134342 1.101474 3.918878 3.438671 2.496894 9 C 2.896612 2.546203 1.481786 2.487360 3.995173 10 H 3.678625 3.292608 2.121899 3.205417 4.751683 11 H 3.688382 3.296454 2.121337 3.214380 4.759962 12 C 2.487361 1.481786 2.546203 2.896613 3.494960 13 H 3.205494 2.121906 3.292718 3.678753 4.127943 14 H 3.214303 2.121329 3.296343 3.688254 4.134373 15 O 4.836696 4.276739 4.276670 4.836683 5.665147 16 C 4.398680 4.491287 4.046203 4.170822 4.951555 17 C 4.170750 4.046087 4.491317 4.398729 4.604008 18 H 4.724390 5.094665 4.263574 4.280543 5.162387 19 H 4.280436 4.263372 5.094701 4.724452 4.455677 20 C 4.452600 3.874723 4.628090 4.808103 5.080964 21 O 4.881855 4.039306 5.369920 5.501541 5.454251 22 C 4.808107 4.628167 3.874777 4.452628 5.604808 23 O 5.501574 5.370066 4.039392 4.881881 6.378848 6 7 8 9 10 6 H 0.000000 7 H 2.496893 0.000000 8 H 4.312163 5.020159 0.000000 9 C 3.494960 2.190727 3.526833 0.000000 10 H 4.127877 2.512034 4.195780 1.128229 0.000000 11 H 4.134440 2.500763 4.194947 1.125016 1.803838 12 C 3.995173 3.526832 2.190727 1.521717 2.167174 13 H 4.751836 4.195904 2.511973 2.167169 2.249914 14 H 4.759808 4.194820 2.500822 2.168871 2.887540 15 O 5.665151 4.756250 4.756338 3.539687 2.692153 16 C 4.604126 4.392489 5.105316 4.152340 3.566165 17 C 4.951690 5.105414 4.392300 4.392486 3.968835 18 H 4.455830 4.424148 5.781922 4.699683 4.185830 19 H 5.162570 5.782046 4.423829 5.127076 4.871467 20 C 5.604869 5.318191 4.107236 4.038815 3.509993 21 O 6.378893 6.170214 3.970326 4.573950 4.173992 22 C 5.080991 4.107301 5.318249 3.585151 2.684389 23 O 5.454235 3.970399 6.170354 3.763094 2.725169 11 12 13 14 15 11 H 0.000000 12 C 2.168867 0.000000 13 H 2.887417 1.128228 0.000000 14 H 2.259506 1.125017 1.803841 0.000000 15 O 4.383238 3.539834 2.692495 4.383519 0.000000 16 C 5.202605 4.392618 3.969164 5.487815 2.356456 17 C 5.487640 4.152331 3.566318 5.202651 2.356456 18 H 5.720333 5.127234 4.871816 6.241874 3.383388 19 H 6.241697 4.699585 4.185866 5.720268 3.383388 20 C 5.017734 3.585123 2.684493 4.476879 1.409903 21 O 5.449233 3.762948 2.725044 4.433467 2.239875 22 C 4.476793 4.039051 3.510439 5.018055 1.409904 23 O 4.433481 4.574284 4.174515 5.449666 2.239876 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 1.090477 2.216562 0.000000 19 H 2.216562 1.090477 2.760802 0.000000 20 C 2.303928 1.497085 3.379548 2.268126 0.000000 21 O 3.505488 2.508835 4.566107 2.929311 1.216920 22 C 1.497085 2.303928 2.268126 3.379548 2.273596 23 O 2.508835 3.505487 2.929311 4.566107 3.403574 21 22 23 21 O 0.000000 22 C 3.403574 0.000000 23 O 4.443808 1.216920 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953187 0.6144004 0.5272463 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 443.5484959324 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) = -0.950372673817E-01 A.U. after 11 cycles Convg = 0.8140D-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=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=9.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.91D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.16D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.54D-07 Max=9.54D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.33D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-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 0.000205736 0.000010646 0.000148275 2 6 0.000113028 -0.000015491 0.000053487 3 6 0.000113097 0.000015441 0.000053535 4 6 0.000205773 -0.000010669 0.000148289 5 1 0.000019072 -0.000003018 0.000025100 6 1 0.000019075 0.000003021 0.000025104 7 1 0.000008724 0.000001107 0.000004632 8 1 0.000008713 -0.000001112 0.000004623 9 6 -0.000000458 -0.000006986 -0.000032089 10 1 0.000011039 0.000001955 -0.000011069 11 1 -0.000012723 0.000002190 -0.000009139 12 6 -0.000000523 0.000006935 -0.000032112 13 1 0.000011036 -0.000001974 -0.000011077 14 1 -0.000012739 -0.000002190 -0.000009146 15 8 0.000174786 -0.000000006 -0.000051062 16 6 -0.000390421 -0.000014509 -0.000093331 17 6 -0.000390435 0.000014600 -0.000093340 18 1 -0.000057605 0.000016561 0.000012676 19 1 -0.000057609 -0.000016547 0.000012673 20 6 -0.000061816 -0.000002209 -0.000053311 21 8 0.000078023 -0.000037663 -0.000019710 22 6 -0.000061804 0.000002236 -0.000053303 23 8 0.000078030 0.000037680 -0.000019708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390435 RMS 0.000089968 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.18494 # 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 2.768358 0.723682 -0.413422 2 6 0 2.083842 1.408621 0.516112 3 6 0 2.083578 -1.408882 0.516435 4 6 0 2.768243 -0.724285 -0.413241 5 1 0 3.356605 1.230613 -1.192463 6 1 0 3.356442 -1.231504 -1.192131 7 1 0 2.084542 -2.510201 0.534607 8 1 0 2.084989 2.509944 0.534013 9 6 0 1.282591 -0.760790 1.581356 10 1 0 0.218729 -1.124719 1.488244 11 1 0 1.657846 -1.129646 2.575739 12 6 0 1.282820 0.760924 1.581246 13 1 0 0.219052 1.125153 1.488251 14 1 0 1.658347 1.129814 2.575515 15 8 0 -1.952073 0.000136 0.380215 16 6 0 -1.216295 -0.674407 -1.754374 17 6 0 -1.216166 0.674479 -1.754393 18 1 0 -0.939674 -1.380416 -2.538073 19 1 0 -0.939409 1.380413 -2.538110 20 6 0 -1.679682 1.136901 -0.408070 21 8 0 -1.855457 2.222021 0.113945 22 6 0 -1.679902 -1.136704 -0.408040 23 8 0 -1.855891 -2.221776 0.114003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342288 0.000000 3 C 2.425158 2.817503 0.000000 4 C 1.447967 2.425158 1.342288 0.000000 5 H 1.099963 2.137953 3.392325 2.185174 0.000000 6 H 2.185174 3.392324 2.137953 1.099963 2.462118 7 H 3.438657 3.918866 1.101469 2.134328 4.312146 8 H 2.134328 1.101469 3.918866 3.438657 2.496881 9 C 2.896602 2.546192 1.481776 2.487350 3.995159 10 H 3.678795 3.292644 2.121986 3.205622 4.751847 11 H 3.688244 3.296413 2.121310 3.214234 4.759827 12 C 2.487350 1.481776 2.546192 2.896602 3.494947 13 H 3.205699 2.121993 3.292753 3.678922 4.128147 14 H 3.214158 2.121302 3.296303 3.688118 4.134235 15 O 4.841059 4.276788 4.276724 4.841048 5.671813 16 C 4.430607 4.514978 4.072492 4.204482 4.985606 17 C 4.204409 4.072371 4.515014 4.430659 4.640612 18 H 4.763494 5.123322 4.297776 4.323664 5.204436 19 H 4.323555 4.297571 5.123364 4.763560 4.504324 20 C 4.467196 3.884849 4.636576 4.821625 5.097866 21 O 4.889049 4.042454 5.372286 5.507925 5.463989 22 C 4.821627 4.636648 3.884908 4.467226 5.620135 23 O 5.507956 5.372427 4.042543 4.889077 6.387171 6 7 8 9 10 6 H 0.000000 7 H 2.496881 0.000000 8 H 4.312146 5.020145 0.000000 9 C 3.494947 2.190718 3.526822 0.000000 10 H 4.128081 2.512020 4.195743 1.128236 0.000000 11 H 4.134301 2.500845 4.194962 1.125019 1.803809 12 C 3.995159 3.526821 2.190718 1.521714 2.167162 13 H 4.751999 4.195866 2.511959 2.167156 2.249872 14 H 4.759675 4.194837 2.500902 2.168855 2.887487 15 O 5.671820 4.756037 4.756118 3.533384 2.684289 16 C 4.640733 4.416458 5.125943 4.168812 3.574444 17 C 4.985744 5.126049 4.416260 4.408061 3.976271 18 H 4.504481 4.456867 5.806996 4.721450 4.197441 19 H 5.204623 5.807129 4.456541 5.147041 4.881444 20 C 5.620198 5.325352 4.116492 4.041548 3.509259 21 O 6.387218 6.172072 3.973219 4.571412 4.170326 22 C 5.097896 4.116566 5.325402 3.588227 2.683437 23 O 5.463976 3.973299 6.172205 3.760010 2.719581 11 12 13 14 15 11 H 0.000000 12 C 2.168851 0.000000 13 H 2.887365 1.128235 0.000000 14 H 2.259460 1.125020 1.803811 0.000000 15 O 4.373585 3.533526 2.684621 4.373860 0.000000 16 C 5.217069 4.408188 3.976589 5.501520 2.356449 17 C 5.501350 4.168800 3.574590 5.217112 2.356449 18 H 5.741173 5.147194 4.881783 6.260970 3.383383 19 H 6.260797 4.721352 4.197472 5.741106 3.383383 20 C 5.017912 3.588196 2.683535 4.477082 1.409903 21 O 5.444024 3.759862 2.719453 4.427083 2.239869 22 C 4.477002 4.041778 3.509692 5.018228 1.409903 23 O 4.427103 4.571740 4.170837 5.444453 2.239869 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 1.090482 2.216572 0.000000 19 H 2.216572 1.090482 2.760829 0.000000 20 C 2.303931 1.497086 3.379557 2.268121 0.000000 21 O 3.505487 2.508838 4.566115 2.929308 1.216915 22 C 1.497086 2.303931 2.268121 3.379557 2.273605 23 O 2.508837 3.505487 2.929308 4.566115 3.403575 21 22 23 21 O 0.000000 22 C 3.403575 0.000000 23 O 4.443798 1.216915 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955676 0.6116936 0.5251958 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 443.3135563754 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) = -0.950949151703E-01 A.U. after 11 cycles Convg = 0.8420D-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=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=5.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-04 Max=9.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.49D-07 Max=9.52D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.28D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-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 0.000190122 0.000010457 0.000139633 2 6 0.000105591 -0.000015211 0.000050290 3 6 0.000105663 0.000015160 0.000050339 4 6 0.000190160 -0.000010476 0.000139641 5 1 0.000017259 -0.000002961 0.000023858 6 1 0.000017261 0.000002965 0.000023860 7 1 0.000008134 0.000001089 0.000004361 8 1 0.000008127 -0.000001093 0.000004356 9 6 0.000001093 -0.000006840 -0.000029492 10 1 0.000010938 0.000001901 -0.000010116 11 1 -0.000011813 0.000002140 -0.000009033 12 6 0.000001026 0.000006786 -0.000029517 13 1 0.000010936 -0.000001921 -0.000010124 14 1 -0.000011829 -0.000002141 -0.000009042 15 8 0.000166503 0.000000000 -0.000057467 16 6 -0.000368173 -0.000014633 -0.000080781 17 6 -0.000368150 0.000014722 -0.000080773 18 1 -0.000054649 0.000016685 0.000014546 19 1 -0.000054650 -0.000016674 0.000014550 20 6 -0.000057270 -0.000001991 -0.000051680 21 8 0.000075486 -0.000038152 -0.000022871 22 6 -0.000057281 0.000002021 -0.000051679 23 8 0.000075515 0.000038167 -0.000022860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368173 RMS 0.000084600 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.45029 # 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 2.779399 0.723680 -0.406331 2 6 0 2.089509 1.408616 0.519220 3 6 0 2.089249 -1.408879 0.519544 4 6 0 2.779285 -0.724284 -0.406149 5 1 0 3.371947 1.230608 -1.182102 6 1 0 3.371786 -1.231500 -1.181769 7 1 0 2.089909 -2.510195 0.537559 8 1 0 2.090349 2.509936 0.536962 9 6 0 1.282454 -0.760791 1.580059 10 1 0 0.219091 -1.124706 1.481282 11 1 0 1.652324 -1.129621 2.576471 12 6 0 1.282679 0.760920 1.579948 13 1 0 0.219407 1.125130 1.481285 14 1 0 1.652818 1.129791 2.576247 15 8 0 -1.946314 0.000136 0.381329 16 6 0 -1.235837 -0.674405 -1.761806 17 6 0 -1.235707 0.674481 -1.761824 18 1 0 -0.968660 -1.380425 -2.548770 19 1 0 -0.968394 1.380429 -2.548808 20 6 0 -1.683191 1.136907 -0.410090 21 8 0 -1.852628 2.222016 0.114027 22 6 0 -1.683412 -1.136708 -0.410059 23 8 0 -1.853061 -2.221770 0.114086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342285 0.000000 3 C 2.425151 2.817495 0.000000 4 C 1.447964 2.425151 1.342285 0.000000 5 H 1.099960 2.137950 3.392316 2.185167 0.000000 6 H 2.185167 3.392315 2.137950 1.099960 2.462108 7 H 3.438644 3.918854 1.101464 2.134315 4.312130 8 H 2.134315 1.101464 3.918854 3.438644 2.496869 9 C 2.896591 2.546182 1.481765 2.487339 3.995145 10 H 3.678966 3.292681 2.122071 3.205827 4.752012 11 H 3.688106 3.296370 2.121282 3.214088 4.759691 12 C 2.487340 1.481765 2.546182 2.896591 3.494935 13 H 3.205902 2.122078 3.292788 3.679091 4.128349 14 H 3.214013 2.121274 3.296262 3.687981 4.134097 15 O 4.845233 4.276763 4.276704 4.845223 5.678229 16 C 4.462519 4.538720 4.098806 4.238101 5.019642 17 C 4.238025 4.098680 4.538762 4.462573 4.677160 18 H 4.802630 5.152059 4.331994 4.366742 5.246537 19 H 4.366632 4.331785 5.152107 4.802697 4.552899 20 C 4.481683 3.894960 4.645057 4.835053 5.114607 21 O 4.896065 4.045522 5.374592 5.514153 5.473484 22 C 4.835053 4.645123 3.895024 4.481715 5.635325 23 O 5.514181 5.374728 4.045615 4.896094 6.395289 6 7 8 9 10 6 H 0.000000 7 H 2.496869 0.000000 8 H 4.312129 5.020131 0.000000 9 C 3.494934 2.190709 3.526811 0.000000 10 H 4.128284 2.512002 4.195708 1.128243 0.000000 11 H 4.134162 2.500926 4.194977 1.125023 1.803779 12 C 3.995145 3.526811 2.190709 1.521711 2.167150 13 H 4.752162 4.195829 2.511943 2.167145 2.249836 14 H 4.759540 4.194854 2.500983 2.168838 2.887434 15 O 5.678238 4.755761 4.755835 3.527167 2.676592 16 C 4.677284 4.440472 5.146637 4.185369 3.582905 17 C 5.019783 5.146751 4.440266 4.423723 3.983874 18 H 4.553059 4.489616 5.832169 4.743279 4.209213 19 H 5.246725 5.832309 4.489284 5.167076 4.891569 20 C 5.635391 5.332511 4.125739 4.044379 3.508683 21 O 6.395339 6.173881 3.976033 4.568930 4.166768 22 C 5.114640 4.125821 5.332554 3.591413 2.682692 23 O 5.473472 3.976120 6.174006 3.756993 2.714147 11 12 13 14 15 11 H 0.000000 12 C 2.168834 0.000000 13 H 2.887314 1.128242 0.000000 14 H 2.259412 1.125024 1.803782 0.000000 15 O 4.364080 3.527304 2.676913 4.364348 0.000000 16 C 5.231572 4.423845 3.984181 5.515265 2.356441 17 C 5.515099 4.185353 3.583043 5.231610 2.356441 18 H 5.761993 5.167224 4.891897 6.280058 3.383377 19 H 6.279888 4.743179 4.209239 5.761922 3.383377 20 C 5.018202 3.591379 2.682782 4.477411 1.409903 21 O 5.438914 3.756844 2.714016 4.420818 2.239862 22 C 4.477338 4.044604 3.509104 5.018513 1.409903 23 O 4.420844 4.569252 4.167265 5.439337 2.239862 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 1.090487 2.216582 0.000000 19 H 2.216582 1.090487 2.760854 0.000000 20 C 2.303934 1.497086 3.379567 2.268117 0.000000 21 O 3.505487 2.508840 4.566123 2.929305 1.216910 22 C 1.497086 2.303934 2.268117 3.379567 2.273614 23 O 2.508840 3.505487 2.929305 4.566123 3.403575 21 22 23 21 O 0.000000 22 C 3.403576 0.000000 23 O 4.443786 1.216910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958713 0.6090041 0.5231439 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 443.0809402897 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) = -0.951488965042E-01 A.U. after 11 cycles Convg = 0.9118D-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=3.65D-02 Max=4.06D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.55D-04 Max=9.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.42D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.43D-07 Max=9.50D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.21D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.79 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 0.000175655 0.000010194 0.000131330 2 6 0.000098848 -0.000014821 0.000047479 3 6 0.000098918 0.000014771 0.000047523 4 6 0.000175689 -0.000010211 0.000131336 5 1 0.000015606 -0.000002886 0.000022600 6 1 0.000015611 0.000002890 0.000022603 7 1 0.000007609 0.000001062 0.000004126 8 1 0.000007600 -0.000001066 0.000004119 9 6 0.000002896 -0.000006657 -0.000026692 10 1 0.000010791 0.000001839 -0.000009192 11 1 -0.000010887 0.000002079 -0.000008835 12 6 0.000002832 0.000006600 -0.000026714 13 1 0.000010792 -0.000001859 -0.000009199 14 1 -0.000010905 -0.000002081 -0.000008847 15 8 0.000158339 0.000000000 -0.000063438 16 6 -0.000347261 -0.000014749 -0.000069231 17 6 -0.000347282 0.000014831 -0.000069242 18 1 -0.000051837 0.000016802 0.000016284 19 1 -0.000051842 -0.000016788 0.000016281 20 6 -0.000053245 -0.000001798 -0.000050263 21 8 0.000072642 -0.000038597 -0.000025892 22 6 -0.000053228 0.000001825 -0.000050253 23 8 0.000072658 0.000038622 -0.000025884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347282 RMS 0.000079613 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.71564 # 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 2.790321 0.723677 -0.399237 2 6 0 2.095168 1.408610 0.522365 3 6 0 2.094912 -1.408876 0.522691 4 6 0 2.790209 -0.724283 -0.399054 5 1 0 3.387084 1.230603 -1.171768 6 1 0 3.386926 -1.231496 -1.171432 7 1 0 2.095273 -2.510190 0.540547 8 1 0 2.095705 2.509928 0.539946 9 6 0 1.282425 -0.760791 1.578839 10 1 0 0.219585 -1.124694 1.474491 11 1 0 1.646989 -1.129596 2.577219 12 6 0 1.282647 0.760917 1.578727 13 1 0 0.219895 1.125108 1.474489 14 1 0 1.647475 1.129768 2.576993 15 8 0 -1.940499 0.000136 0.382295 16 6 0 -1.255486 -0.674402 -1.769106 17 6 0 -1.255356 0.674483 -1.769124 18 1 0 -0.997820 -1.380434 -2.559231 19 1 0 -0.997555 1.380444 -2.559269 20 6 0 -1.686695 1.136912 -0.412152 21 8 0 -1.849735 2.222011 0.114001 22 6 0 -1.686915 -1.136711 -0.412121 23 8 0 -1.850167 -2.221764 0.114060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342282 0.000000 3 C 2.425145 2.817486 0.000000 4 C 1.447961 2.425145 1.342282 0.000000 5 H 1.099956 2.137947 3.392307 2.185160 0.000000 6 H 2.185160 3.392307 2.137947 1.099956 2.462098 7 H 3.438631 3.918842 1.101458 2.134302 4.312113 8 H 2.134302 1.101458 3.918842 3.438631 2.496857 9 C 2.896581 2.546171 1.481755 2.487329 3.995131 10 H 3.679133 3.292718 2.122154 3.206028 4.752175 11 H 3.687969 3.296328 2.121253 3.213943 4.759555 12 C 2.487330 1.481755 2.546171 2.896581 3.494922 13 H 3.206102 2.122161 3.292823 3.679257 4.128546 14 H 3.213869 2.121245 3.296221 3.687846 4.133959 15 O 4.849223 4.276684 4.276631 4.849216 5.684391 16 C 4.494410 4.562527 4.125161 4.271671 5.053643 17 C 4.271594 4.125030 4.562576 4.494468 4.713635 18 H 4.841784 5.180886 4.366240 4.409769 5.288662 19 H 4.409658 4.366027 5.180940 4.841855 4.601377 20 C 4.496065 3.905077 4.653550 4.848391 5.131181 21 O 4.902911 4.048536 5.376859 5.520232 5.482733 22 C 4.848386 4.653609 3.905146 4.496099 5.650371 23 O 5.520256 5.376988 4.048632 4.902941 6.403201 6 7 8 9 10 6 H 0.000000 7 H 2.496857 0.000000 8 H 4.312113 5.020118 0.000000 9 C 3.494922 2.190700 3.526801 0.000000 10 H 4.128483 2.511983 4.195674 1.128248 0.000000 11 H 4.134023 2.501006 4.194992 1.125027 1.803750 12 C 3.995131 3.526800 2.190700 1.521708 2.167140 13 H 4.752323 4.195793 2.511924 2.167135 2.249802 14 H 4.759407 4.194870 2.501062 2.168822 2.887384 15 O 5.684404 4.755443 4.755508 3.521075 2.669101 16 C 4.713762 4.464548 5.167413 4.202046 3.591590 17 C 5.053788 5.167537 4.464333 4.439505 3.991683 18 H 4.601539 4.522410 5.857449 4.765197 4.221184 19 H 5.288855 5.857600 4.522071 5.187209 4.901874 20 C 5.650441 5.339688 4.134998 4.047344 3.508303 21 O 6.403254 6.175658 3.978796 4.566540 4.163347 22 C 5.131217 4.135089 5.339721 3.594749 2.682199 23 O 5.482724 3.978892 6.175775 3.754085 2.708912 11 12 13 14 15 11 H 0.000000 12 C 2.168818 0.000000 13 H 2.887265 1.128247 0.000000 14 H 2.259364 1.125028 1.803752 0.000000 15 O 4.354774 3.521208 2.669410 4.355035 0.000000 16 C 5.246150 4.439621 3.991978 5.529086 2.356432 17 C 5.528924 4.202027 3.591720 5.246184 2.356432 18 H 5.782824 5.187351 4.902191 6.299167 3.383371 19 H 6.299001 4.765096 4.221207 5.782751 3.383370 20 C 5.018649 3.594712 2.682282 4.477915 1.409902 21 O 5.433948 3.753935 2.708780 4.414725 2.239855 22 C 4.477847 4.047562 3.508710 5.018953 1.409902 23 O 4.414757 4.566854 4.163829 5.434363 2.239855 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 1.090491 2.216592 0.000000 19 H 2.216592 1.090491 2.760878 0.000000 20 C 2.303937 1.497086 3.379576 2.268112 0.000000 21 O 3.505486 2.508842 4.566130 2.929304 1.216905 22 C 1.497086 2.303937 2.268112 3.379576 2.273624 23 O 2.508842 3.505486 2.929304 4.566130 3.403576 21 22 23 21 O 0.000000 22 C 3.403576 0.000000 23 O 4.443775 1.216905 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962279 0.6063264 0.5210874 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 442.8499099624 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) = -0.951994576790E-01 A.U. after 11 cycles Convg = 0.8881D-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=3.65D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.57D-04 Max=9.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.92D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.35D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.37D-07 Max=9.46D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.31D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-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 0.000162285 0.000009868 0.000123390 2 6 0.000092677 -0.000014353 0.000044970 3 6 0.000092744 0.000014303 0.000045011 4 6 0.000162326 -0.000009882 0.000123396 5 1 0.000014110 -0.000002794 0.000021353 6 1 0.000014112 0.000002798 0.000021355 7 1 0.000007134 0.000001028 0.000003914 8 1 0.000007126 -0.000001033 0.000003908 9 6 0.000004767 -0.000006449 -0.000023847 10 1 0.000010604 0.000001774 -0.000008311 11 1 -0.000009980 0.000002009 -0.000008573 12 6 0.000004702 0.000006388 -0.000023868 13 1 0.000010604 -0.000001793 -0.000008317 14 1 -0.000009996 -0.000002012 -0.000008584 15 8 0.000150385 0.000000007 -0.000068965 16 6 -0.000327645 -0.000014852 -0.000058607 17 6 -0.000327622 0.000014933 -0.000058605 18 1 -0.000049165 0.000016905 0.000017883 19 1 -0.000049168 -0.000016897 0.000017888 20 6 -0.000049608 -0.000001644 -0.000048960 21 8 0.000069586 -0.000038989 -0.000028745 22 6 -0.000049606 0.000001673 -0.000048957 23 8 0.000069625 0.000039013 -0.000028727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327645 RMS 0.000074984 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.98099 # 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 2.801124 0.723675 -0.392145 2 6 0 2.100826 1.408604 0.525552 3 6 0 2.100575 -1.408873 0.525880 4 6 0 2.801014 -0.724283 -0.391961 5 1 0 3.402006 1.230597 -1.161472 6 1 0 3.401851 -1.231491 -1.161136 7 1 0 2.100643 -2.510184 0.543576 8 1 0 2.101067 2.509920 0.542972 9 6 0 1.282521 -0.760792 1.577709 10 1 0 0.220223 -1.124685 1.467892 11 1 0 1.641864 -1.129571 2.577993 12 6 0 1.282738 0.760914 1.577596 13 1 0 0.220526 1.125087 1.467886 14 1 0 1.642342 1.129745 2.577768 15 8 0 -1.934636 0.000136 0.383109 16 6 0 -1.275241 -0.674400 -1.776272 17 6 0 -1.275112 0.674486 -1.776291 18 1 0 -1.027151 -1.380442 -2.569453 19 1 0 -1.026886 1.380459 -2.569492 20 6 0 -1.690197 1.136918 -0.414260 21 8 0 -1.846788 2.222006 0.113859 22 6 0 -1.690416 -1.136715 -0.414229 23 8 0 -1.847219 -2.221757 0.113920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342279 0.000000 3 C 2.425139 2.817477 0.000000 4 C 1.447958 2.425139 1.342279 0.000000 5 H 1.099952 2.137945 3.392298 2.185153 0.000000 6 H 2.185153 3.392298 2.137944 1.099952 2.462089 7 H 3.438618 3.918830 1.101453 2.134290 4.312097 8 H 2.134290 1.101453 3.918830 3.438618 2.496846 9 C 2.896571 2.546161 1.481744 2.487319 3.995118 10 H 3.679296 3.292754 2.122233 3.206222 4.752332 11 H 3.687835 3.296285 2.121225 3.213801 4.759422 12 C 2.487320 1.481745 2.546161 2.896571 3.494910 13 H 3.206296 2.122240 3.292858 3.679418 4.128738 14 H 3.213728 2.121217 3.296180 3.687714 4.133824 15 O 4.853035 4.276567 4.276519 4.853030 5.690300 16 C 4.526276 4.586407 4.151565 4.305190 5.087597 17 C 4.305111 4.151429 4.586463 4.526337 4.750021 18 H 4.880950 5.209806 4.400519 4.452737 5.330795 19 H 4.452624 4.400303 5.209867 4.881024 4.649738 20 C 4.510346 3.915216 4.662067 4.861640 5.147585 21 O 4.909595 4.051515 5.379100 5.526168 5.491740 22 C 4.861632 4.662119 3.915289 4.510381 5.665272 23 O 5.526189 5.379222 4.051614 4.909625 6.410909 6 7 8 9 10 6 H 0.000000 7 H 2.496846 0.000000 8 H 4.312097 5.020104 0.000000 9 C 3.494909 2.190692 3.526791 0.000000 10 H 4.128675 2.511962 4.195641 1.128253 0.000000 11 H 4.133888 2.501085 4.195006 1.125031 1.803722 12 C 3.995118 3.526790 2.190692 1.521705 2.167131 13 H 4.752478 4.195758 2.511904 2.167126 2.249772 14 H 4.759276 4.194885 2.501140 2.168806 2.887335 15 O 5.690316 4.755096 4.755152 3.515136 2.661840 16 C 4.750151 4.488697 5.188280 4.218863 3.600524 17 C 5.087745 5.188413 4.488472 4.455427 3.999721 18 H 4.649904 4.555257 5.882845 4.787224 4.233381 19 H 5.330991 5.883004 4.554910 5.207455 4.912381 20 C 5.665345 5.346894 4.144286 4.050469 3.508140 21 O 6.410965 6.177418 3.981532 4.564265 4.160081 22 C 5.147624 4.144387 5.346917 3.598263 2.681989 23 O 5.491733 3.981635 6.177525 3.751317 2.703910 11 12 13 14 15 11 H 0.000000 12 C 2.168802 0.000000 13 H 2.887218 1.128252 0.000000 14 H 2.259317 1.125031 1.803724 0.000000 15 O 4.345700 3.515263 2.662138 4.345954 0.000000 16 C 5.260828 4.455538 4.000005 5.543004 2.356423 17 C 5.542848 4.218841 3.600647 5.260858 2.356423 18 H 5.803688 5.207592 4.912686 6.318316 3.383364 19 H 6.318155 4.787122 4.233399 5.803612 3.383364 20 C 5.019281 3.598223 2.682066 4.478627 1.409901 21 O 5.429155 3.751166 2.703776 4.408844 2.239847 22 C 4.478565 4.050680 3.508533 5.019578 1.409902 23 O 4.408881 4.564571 4.160548 5.429563 2.239847 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 1.090496 2.216601 0.000000 19 H 2.216601 1.090496 2.760901 0.000000 20 C 2.303940 1.497086 3.379584 2.268108 0.000000 21 O 3.505486 2.508844 4.566137 2.929303 1.216900 22 C 1.497086 2.303940 2.268108 3.379584 2.273633 23 O 2.508844 3.505485 2.929303 4.566136 3.403576 21 22 23 21 O 0.000000 22 C 3.403576 0.000000 23 O 4.443763 1.216900 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966363 0.6036566 0.5190240 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 442.6199452831 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) = -0.952468291198E-01 A.U. after 11 cycles Convg = 0.9119D-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=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.76D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.59D-04 Max=9.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.27D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.31D-07 Max=9.42D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.07D-07 Max=9.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-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 0.000149966 0.000009511 0.000115848 2 6 0.000086993 -0.000013840 0.000042685 3 6 0.000087059 0.000013789 0.000042722 4 6 0.000150004 -0.000009524 0.000115852 5 1 0.000012752 -0.000002693 0.000020133 6 1 0.000012755 0.000002697 0.000020135 7 1 0.000006698 0.000000991 0.000003720 8 1 0.000006689 -0.000000996 0.000003714 9 6 0.000006548 -0.000006222 -0.000021082 10 1 0.000010385 0.000001705 -0.000007491 11 1 -0.000009113 0.000001934 -0.000008273 12 6 0.000006489 0.000006159 -0.000021098 13 1 0.000010385 -0.000001724 -0.000007497 14 1 -0.000009128 -0.000001939 -0.000008284 15 8 0.000142707 0.000000005 -0.000074006 16 6 -0.000309132 -0.000014946 -0.000048786 17 6 -0.000309151 0.000015021 -0.000048799 18 1 -0.000046616 0.000017003 0.000019371 19 1 -0.000046622 -0.000016992 0.000019369 20 6 -0.000046321 -0.000001521 -0.000047779 21 8 0.000066463 -0.000039334 -0.000031351 22 6 -0.000046300 0.000001546 -0.000047763 23 8 0.000066491 0.000039367 -0.000031339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309151 RMS 0.000070688 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.24634 # 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 2.811806 0.723673 -0.385060 2 6 0 2.106488 1.408598 0.528783 3 6 0 2.106242 -1.408870 0.529114 4 6 0 2.811699 -0.724282 -0.384875 5 1 0 3.416710 1.230592 -1.151225 6 1 0 3.416558 -1.231487 -1.150887 7 1 0 2.106026 -2.510179 0.546650 8 1 0 2.106442 2.509911 0.546044 9 6 0 1.282749 -0.760793 1.576678 10 1 0 0.221011 -1.124676 1.461495 11 1 0 1.636962 -1.129548 2.578804 12 6 0 1.282963 0.760910 1.576563 13 1 0 0.221308 1.125067 1.461485 14 1 0 1.637432 1.129723 2.578577 15 8 0 -1.928728 0.000137 0.383768 16 6 0 -1.295102 -0.674398 -1.783305 17 6 0 -1.294973 0.674489 -1.783324 18 1 0 -1.056647 -1.380450 -2.579433 19 1 0 -1.056383 1.380473 -2.579472 20 6 0 -1.693701 1.136924 -0.416417 21 8 0 -1.843796 2.222000 0.113598 22 6 0 -1.693919 -1.136718 -0.416385 23 8 0 -1.844225 -2.221750 0.113659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342276 0.000000 3 C 2.425133 2.817468 0.000000 4 C 1.447955 2.425133 1.342276 0.000000 5 H 1.099949 2.137942 3.392290 2.185147 0.000000 6 H 2.185147 3.392289 2.137942 1.099949 2.462079 7 H 3.438605 3.918818 1.101448 2.134277 4.312081 8 H 2.134277 1.101448 3.918818 3.438605 2.496834 9 C 2.896561 2.546151 1.481734 2.487310 3.995105 10 H 3.679453 3.292788 2.122310 3.206409 4.752482 11 H 3.687705 3.296244 2.121196 3.213664 4.759294 12 C 2.487310 1.481735 2.546151 2.896562 3.494898 13 H 3.206482 2.122316 3.292891 3.679573 4.128921 14 H 3.213592 2.121189 3.296140 3.687585 4.133695 15 O 4.856672 4.276420 4.276378 4.856670 5.695958 16 C 4.558111 4.610362 4.178022 4.338652 5.121492 17 C 4.338571 4.177881 4.610424 4.558176 4.786309 18 H 4.920115 5.238818 4.434832 4.495635 5.372917 19 H 4.495522 4.434613 5.238887 4.920194 4.697969 20 C 4.524528 3.925385 4.670617 4.874803 5.163818 21 O 4.916124 4.054472 5.381326 5.531969 5.500508 22 C 4.874792 4.670661 3.925463 4.524565 5.680025 23 O 5.531986 5.381440 4.054574 4.916155 6.418414 6 7 8 9 10 6 H 0.000000 7 H 2.496834 0.000000 8 H 4.312081 5.020090 0.000000 9 C 3.494897 2.190683 3.526781 0.000000 10 H 4.128858 2.511940 4.195607 1.128258 0.000000 11 H 4.133757 2.501162 4.195019 1.125034 1.803695 12 C 3.995105 3.526780 2.190683 1.521703 2.167121 13 H 4.752626 4.195724 2.511883 2.167116 2.249742 14 H 4.759150 4.194900 2.501216 2.168790 2.887288 15 O 5.695977 4.754730 4.754776 3.509364 2.654822 16 C 4.786443 4.512921 5.209240 4.235831 3.609719 17 C 5.121645 5.209384 4.512687 4.471498 4.007998 18 H 4.698137 4.588157 5.908353 4.809367 4.245813 19 H 5.373118 5.908523 4.587803 5.227824 4.923101 20 C 5.680103 5.354137 4.153614 4.053765 3.508206 21 O 6.418475 6.179170 3.984254 4.562120 4.156981 22 C 5.163861 4.153724 5.354150 3.601969 2.682077 23 O 5.500504 3.984365 6.179267 3.748705 2.699155 11 12 13 14 15 11 H 0.000000 12 C 2.168786 0.000000 13 H 2.887172 1.128257 0.000000 14 H 2.259271 1.125035 1.803697 0.000000 15 O 4.336878 3.509487 2.655108 4.337125 0.000000 16 C 5.275618 4.471603 4.008270 5.557033 2.356413 17 C 5.556882 4.235807 3.609835 5.275644 2.356413 18 H 5.824593 5.227953 4.923393 6.337515 3.383357 19 H 6.337359 4.809264 4.245828 5.824516 3.383356 20 C 5.020115 3.601928 2.682148 4.479564 1.409900 21 O 5.424554 3.748556 2.699021 4.403197 2.239839 22 C 4.479506 4.053969 3.508584 5.020404 1.409900 23 O 4.403238 4.562418 4.157433 5.424954 2.239839 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 1.090500 2.216610 0.000000 19 H 2.216610 1.090500 2.760923 0.000000 20 C 2.303942 1.497085 3.379593 2.268104 0.000000 21 O 3.505485 2.508846 4.566143 2.929302 1.216895 22 C 1.497085 2.303942 2.268104 3.379592 2.273642 23 O 2.508846 3.505485 2.929302 4.566143 3.403576 21 22 23 21 O 0.000000 22 C 3.403576 0.000000 23 O 4.443750 1.216895 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970965 0.6009927 0.5169526 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 442.3907378441 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) = -0.952912261852E-01 A.U. after 11 cycles Convg = 0.8796D-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=3.65D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.95D-03 Max=5.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=9.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.18D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.24D-07 Max=9.37D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.06D-07 Max=9.60D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=1.10D-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 0.000138628 0.000009126 0.000108716 2 6 0.000081715 -0.000013302 0.000040569 3 6 0.000081778 0.000013252 0.000040603 4 6 0.000138668 -0.000009137 0.000108721 5 1 0.000011527 -0.000002587 0.000018962 6 1 0.000011531 0.000002592 0.000018965 7 1 0.000006295 0.000000953 0.000003541 8 1 0.000006284 -0.000000958 0.000003534 9 6 0.000008138 -0.000005994 -0.000018497 10 1 0.000010143 0.000001638 -0.000006735 11 1 -0.000008304 0.000001859 -0.000007962 12 6 0.000008084 0.000005927 -0.000018512 13 1 0.000010142 -0.000001656 -0.000006740 14 1 -0.000008319 -0.000001864 -0.000007970 15 8 0.000135353 0.000000011 -0.000078600 16 6 -0.000291713 -0.000015026 -0.000039713 17 6 -0.000291700 0.000015098 -0.000039714 18 1 -0.000044190 0.000017088 0.000020742 19 1 -0.000044192 -0.000017082 0.000020747 20 6 -0.000043289 -0.000001422 -0.000046620 21 8 0.000063326 -0.000039636 -0.000033724 22 6 -0.000043285 0.000001449 -0.000046613 23 8 0.000063378 0.000039669 -0.000033700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291713 RMS 0.000066704 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: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.51169 # 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 2.822370 0.723670 -0.377983 2 6 0 2.112156 1.408592 0.532059 3 6 0 2.111916 -1.408867 0.532392 4 6 0 2.822265 -0.724281 -0.377798 5 1 0 3.431197 1.230588 -1.141032 6 1 0 3.431049 -1.231482 -1.140692 7 1 0 2.111425 -2.510173 0.549772 8 1 0 2.111831 2.509903 0.549162 9 6 0 1.283111 -0.760794 1.575748 10 1 0 0.221950 -1.124667 1.455301 11 1 0 1.632282 -1.129525 2.579653 12 6 0 1.283321 0.760906 1.575631 13 1 0 0.222240 1.125047 1.455288 14 1 0 1.632746 1.129700 2.579426 15 8 0 -1.922779 0.000138 0.384270 16 6 0 -1.315063 -0.674396 -1.790200 17 6 0 -1.314934 0.674491 -1.790219 18 1 0 -1.086301 -1.380457 -2.589164 19 1 0 -1.086038 1.380486 -2.589204 20 6 0 -1.697209 1.136930 -0.418621 21 8 0 -1.840763 2.221994 0.113214 22 6 0 -1.697426 -1.136721 -0.418589 23 8 0 -1.841191 -2.221742 0.113278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342274 0.000000 3 C 2.425128 2.817460 0.000000 4 C 1.447952 2.425128 1.342274 0.000000 5 H 1.099945 2.137940 3.392281 2.185140 0.000000 6 H 2.185140 3.392281 2.137940 1.099945 2.462070 7 H 3.438592 3.918806 1.101443 2.134265 4.312065 8 H 2.134265 1.101443 3.918806 3.438592 2.496823 9 C 2.896552 2.546142 1.481724 2.487301 3.995092 10 H 3.679602 3.292820 2.122382 3.206587 4.752624 11 H 3.687581 3.296204 2.121169 3.213533 4.759172 12 C 2.487301 1.481725 2.546142 2.896553 3.494886 13 H 3.206659 2.122389 3.292922 3.679721 4.129094 14 H 3.213461 2.121161 3.296101 3.687462 4.133571 15 O 4.860140 4.276247 4.276213 4.860141 5.701369 16 C 4.589912 4.634388 4.204529 4.372053 5.155323 17 C 4.371969 4.204382 4.634459 4.589980 4.822494 18 H 4.959272 5.267918 4.469174 4.538458 5.415019 19 H 4.538343 4.468951 5.267994 4.959355 4.746060 20 C 4.538615 3.935589 4.679203 4.887885 5.179883 21 O 4.922505 4.057416 5.383543 5.537640 5.509045 22 C 4.887869 4.679239 3.935672 4.538654 5.694633 23 O 5.537652 5.383647 4.057521 4.922536 6.425725 6 7 8 9 10 6 H 0.000000 7 H 2.496823 0.000000 8 H 4.312065 5.020076 0.000000 9 C 3.494886 2.190675 3.526771 0.000000 10 H 4.129033 2.511918 4.195574 1.128262 0.000000 11 H 4.133633 2.501236 4.195033 1.125037 1.803671 12 C 3.995092 3.526770 2.190675 1.521701 2.167112 13 H 4.752767 4.195689 2.511861 2.167107 2.249714 14 H 4.759029 4.194915 2.501290 2.168775 2.887244 15 O 5.701392 4.754351 4.754386 3.503765 2.648047 16 C 4.822632 4.537220 5.230293 4.252949 3.619175 17 C 5.155480 5.230448 4.536977 4.487718 4.016514 18 H 4.746232 4.621108 5.933973 4.831624 4.258480 19 H 5.415223 5.934153 4.620746 5.248312 4.934030 20 C 5.694716 5.361421 4.162985 4.057237 3.508501 21 O 6.425790 6.180921 3.986972 4.560112 4.154049 22 C 5.179930 4.163105 5.361422 3.605871 2.682464 23 O 5.509044 3.987091 6.181006 3.746258 2.694652 11 12 13 14 15 11 H 0.000000 12 C 2.168771 0.000000 13 H 2.887129 1.128261 0.000000 14 H 2.259226 1.125038 1.803673 0.000000 15 O 4.328314 3.503881 2.648321 4.328554 0.000000 16 C 5.290519 4.487817 4.016775 5.571173 2.356402 17 C 5.571027 4.252922 3.619285 5.290542 2.356402 18 H 5.845540 5.248435 4.934311 6.356763 3.383349 19 H 6.356611 4.831521 4.258493 5.845461 3.383349 20 C 5.021153 3.605828 2.682529 4.480730 1.409898 21 O 5.420152 3.746110 2.694520 4.397791 2.239831 22 C 4.480677 4.057432 3.508864 5.021435 1.409899 23 O 4.397836 4.560399 4.154484 5.420543 2.239831 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 H 1.090504 2.216619 0.000000 19 H 2.216619 1.090504 2.760943 0.000000 20 C 2.303945 1.497085 3.379601 2.268100 0.000000 21 O 3.505484 2.508848 4.566149 2.929302 1.216890 22 C 1.497085 2.303945 2.268100 3.379600 2.273651 23 O 2.508848 3.505484 2.929302 4.566149 3.403575 21 22 23 21 O 0.000000 22 C 3.403576 0.000000 23 O 4.443736 1.216890 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976093 0.5983341 0.5148728 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 442.1621628231 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) = -0.953328497025E-01 A.U. after 11 cycles Convg = 0.8794D-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=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.17D-07 Max=9.31D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.75D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.96 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 0.000128207 0.000008750 0.000102020 2 6 0.000076788 -0.000012771 0.000038567 3 6 0.000076851 0.000012721 0.000038603 4 6 0.000128248 -0.000008758 0.000102023 5 1 0.000010415 -0.000002482 0.000017851 6 1 0.000010417 0.000002488 0.000017854 7 1 0.000005921 0.000000915 0.000003371 8 1 0.000005913 -0.000000919 0.000003366 9 6 0.000009482 -0.000005774 -0.000016157 10 1 0.000009889 0.000001574 -0.000006050 11 1 -0.000007569 0.000001786 -0.000007653 12 6 0.000009431 0.000005704 -0.000016169 13 1 0.000009887 -0.000001590 -0.000006053 14 1 -0.000007580 -0.000001791 -0.000007661 15 8 0.000128344 0.000000012 -0.000082729 16 6 -0.000275244 -0.000015102 -0.000031288 17 6 -0.000275256 0.000015169 -0.000031299 18 1 -0.000041872 0.000017170 0.000022020 19 1 -0.000041878 -0.000017162 0.000022020 20 6 -0.000040498 -0.000001353 -0.000045529 21 8 0.000060268 -0.000039900 -0.000035805 22 6 -0.000040476 0.000001374 -0.000045512 23 8 0.000060310 0.000039942 -0.000035791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275256 RMS 0.000063013 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: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.77704 # 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 2.832818 0.723668 -0.370918 2 6 0 2.117831 1.408586 0.535379 3 6 0 2.117596 -1.408865 0.535714 4 6 0 2.832715 -0.724281 -0.370731 5 1 0 3.445472 1.230583 -1.130893 6 1 0 3.445328 -1.231478 -1.130552 7 1 0 2.116840 -2.510168 0.552939 8 1 0 2.117237 2.509894 0.552326 9 6 0 1.283602 -0.760796 1.574915 10 1 0 0.223032 -1.124659 1.449305 11 1 0 1.627819 -1.129504 2.580541 12 6 0 1.283808 0.760903 1.574798 13 1 0 0.223316 1.125027 1.449289 14 1 0 1.628277 1.129678 2.580314 15 8 0 -1.916789 0.000138 0.384617 16 6 0 -1.335120 -0.674393 -1.796953 17 6 0 -1.334992 0.674494 -1.796973 18 1 0 -1.116106 -1.380463 -2.598643 19 1 0 -1.115844 1.380499 -2.598684 20 6 0 -1.700720 1.136935 -0.420873 21 8 0 -1.837693 2.221987 0.112709 22 6 0 -1.700937 -1.136724 -0.420839 23 8 0 -1.838118 -2.221734 0.112774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342271 0.000000 3 C 2.425122 2.817451 0.000000 4 C 1.447949 2.425122 1.342271 0.000000 5 H 1.099941 2.137938 3.392273 2.185134 0.000000 6 H 2.185134 3.392272 2.137938 1.099941 2.462061 7 H 3.438580 3.918793 1.101438 2.134253 4.312049 8 H 2.134253 1.101438 3.918794 3.438580 2.496812 9 C 2.896544 2.546132 1.481715 2.487293 3.995080 10 H 3.679743 3.292849 2.122450 3.206756 4.752758 11 H 3.687463 3.296165 2.121142 3.213408 4.759057 12 C 2.487293 1.481715 2.546132 2.896544 3.494875 13 H 3.206827 2.122457 3.292951 3.679861 4.129258 14 H 3.213337 2.121135 3.296062 3.687344 4.133454 15 O 4.863444 4.276051 4.276024 4.863448 5.706541 16 C 4.621673 4.658482 4.231079 4.405389 5.189088 17 C 4.405303 4.230928 4.658560 4.621745 4.858574 18 H 4.998412 5.297097 4.503535 4.581196 5.457091 19 H 4.581081 4.503310 5.297182 4.998499 4.794006 20 C 4.552609 3.945827 4.687824 4.900886 5.195786 21 O 4.928745 4.060350 5.385753 5.543187 5.517360 22 C 4.900865 4.687851 3.945915 4.552650 5.709101 23 O 5.543193 5.385848 4.060457 4.928776 6.432847 6 7 8 9 10 6 H 0.000000 7 H 2.496812 0.000000 8 H 4.312049 5.020062 0.000000 9 C 3.494875 2.190667 3.526761 0.000000 10 H 4.129196 2.511895 4.195540 1.128266 0.000000 11 H 4.133515 2.501308 4.195046 1.125040 1.803648 12 C 3.995080 3.526761 2.190667 1.521698 2.167103 13 H 4.752900 4.195655 2.511839 2.167099 2.249686 14 H 4.758914 4.194929 2.501362 2.168760 2.887201 15 O 5.706568 4.753960 4.753983 3.498333 2.641507 16 C 4.858716 4.561589 5.251434 4.270207 3.628880 17 C 5.189250 5.251601 4.561336 4.504079 4.025260 18 H 4.794181 4.654100 5.959697 4.853985 4.271371 19 H 5.457301 5.959888 4.653730 5.268910 4.945161 20 C 5.709189 5.368747 4.172400 4.060878 3.509016 21 O 6.432918 6.182672 3.989689 4.558237 4.151279 22 C 5.195836 4.172531 5.368735 3.609963 2.683140 23 O 5.517361 3.989816 6.182745 3.743973 2.690396 11 12 13 14 15 11 H 0.000000 12 C 2.168756 0.000000 13 H 2.887087 1.128265 0.000000 14 H 2.259183 1.125041 1.803650 0.000000 15 O 4.320002 3.498444 2.641770 4.320235 0.000000 16 C 5.305525 4.504172 4.025509 5.585415 2.356392 17 C 5.585275 4.270178 3.628984 5.305544 2.356391 18 H 5.866520 5.269026 4.945431 6.376052 3.383341 19 H 6.375906 4.853883 4.271382 5.866441 3.383341 20 C 5.022391 3.609918 2.683200 4.482120 1.409896 21 O 5.415946 3.743827 2.690265 4.392626 2.239822 22 C 4.482070 4.061066 3.509366 5.022665 1.409897 23 O 4.392672 4.558515 4.151698 5.416329 2.239823 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 H 1.090508 2.216627 0.000000 19 H 2.216627 1.090508 2.760962 0.000000 20 C 2.303947 1.497084 3.379608 2.268097 0.000000 21 O 3.505483 2.508850 4.566155 2.929303 1.216885 22 C 1.497084 2.303947 2.268097 3.379608 2.273659 23 O 2.508850 3.505483 2.929303 4.566154 3.403574 21 22 23 21 O 0.000000 22 C 3.403574 0.000000 23 O 4.443722 1.216885 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981758 0.5956812 0.5127850 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 441.9342355695 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) = -0.953718863906E-01 A.U. after 12 cycles Convg = 0.3041D-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=3.65D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.96D-03 Max=5.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.65D-04 Max=9.98D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.62D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-05 Max=1.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.00D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.09D-07 Max=9.24D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.06D-07 Max=9.91D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=1.10D-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 0.000118648 0.000008397 0.000095763 2 6 0.000072164 -0.000012262 0.000036643 3 6 0.000072226 0.000012213 0.000036677 4 6 0.000118690 -0.000008406 0.000095764 5 1 0.000009408 -0.000002383 0.000016812 6 1 0.000009413 0.000002390 0.000016817 7 1 0.000005566 0.000000878 0.000003209 8 1 0.000005552 -0.000000883 0.000003200 9 6 0.000010550 -0.000005559 -0.000014087 10 1 0.000009631 0.000001514 -0.000005431 11 1 -0.000006903 0.000001715 -0.000007366 12 6 0.000010508 0.000005489 -0.000014092 13 1 0.000009628 -0.000001530 -0.000005435 14 1 -0.000006915 -0.000001722 -0.000007370 15 8 0.000121648 0.000000016 -0.000086457 16 6 -0.000259696 -0.000015169 -0.000023470 17 6 -0.000259706 0.000015233 -0.000023482 18 1 -0.000039665 0.000017242 0.000023203 19 1 -0.000039672 -0.000017238 0.000023206 20 6 -0.000037871 -0.000001296 -0.000044426 21 8 0.000057296 -0.000040139 -0.000037643 22 6 -0.000037853 0.000001315 -0.000044423 23 8 0.000057353 0.000040184 -0.000037610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259706 RMS 0.000059591 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: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 18.04239 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04495 -18.04239 2 -0.04491 -17.77704 3 -0.04487 -17.51169 4 -0.04483 -17.24634 5 -0.04478 -16.98099 6 -0.04473 -16.71564 7 -0.04468 -16.45029 8 -0.04462 -16.18494 9 -0.04456 -15.91959 10 -0.04449 -15.65424 11 -0.04442 -15.38888 12 -0.04434 -15.12354 13 -0.04426 -14.85819 14 -0.04418 -14.59284 15 -0.04409 -14.32749 16 -0.04399 -14.06214 17 -0.04388 -13.79680 18 -0.04377 -13.53145 19 -0.04365 -13.26611 20 -0.04352 -13.00076 21 -0.04338 -12.73542 22 -0.04323 -12.47007 23 -0.04307 -12.20473 24 -0.04290 -11.93938 25 -0.04272 -11.67404 26 -0.04252 -11.40869 27 -0.04232 -11.14335 28 -0.04210 -10.87800 29 -0.04186 -10.61266 30 -0.04162 -10.34732 31 -0.04136 -10.08197 32 -0.04109 -9.81663 33 -0.04080 -9.55129 34 -0.04050 -9.28595 35 -0.04019 -9.02061 36 -0.03986 -8.75528 37 -0.03951 -8.48995 38 -0.03915 -8.22461 39 -0.03877 -7.95929 40 -0.03836 -7.69396 41 -0.03794 -7.42863 42 -0.03750 -7.16331 43 -0.03702 -6.89798 44 -0.03652 -6.63266 45 -0.03598 -6.36733 46 -0.03540 -6.10200 47 -0.03479 -5.83667 48 -0.03412 -5.57134 49 -0.03341 -5.30601 50 -0.03265 -5.04068 51 -0.03182 -4.77535 52 -0.03093 -4.51002 53 -0.02997 -4.24469 54 -0.02892 -3.97937 55 -0.02778 -3.71404 56 -0.02654 -3.44872 57 -0.02518 -3.18339 58 -0.02368 -2.91807 59 -0.02203 -2.65274 60 -0.02021 -2.38742 61 -0.01820 -2.12210 62 -0.01599 -1.85680 63 -0.01357 -1.59152 64 -0.01094 -1.32627 65 -0.00817 -1.06103 66 -0.00537 -0.79580 67 -0.00277 -0.53056 68 -0.00079 -0.26533 69 0.00000 0.00000 70 -0.00093 0.26538 71 -0.00377 0.53067 72 -0.00829 0.79597 73 -0.01410 1.06127 74 -0.02088 1.32657 75 -0.02840 1.59187 76 -0.03650 1.85719 77 -0.04506 2.12251 78 -0.05395 2.38784 79 -0.06298 2.65317 80 -0.07196 2.91851 81 -0.08060 3.18384 82 -0.08857 3.44915 83 -0.09550 3.71441 84 -0.10100 3.97950 85 -0.10481 4.24386 86 -0.10699 4.50562 87 -0.10812 4.76557 88 -0.10875 5.02748 89 -0.10911 5.28923 90 -0.10932 5.55199 91 -0.10944 5.81692 92 -0.10948 5.94947 93 -0.10949 6.01576 -------------------------------------------------------------------------- Total number of points: 92 Total number of gradient calculations: 96 Total number of Hessian calculations: 93 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.832818 0.723668 -0.370918 2 6 0 2.117831 1.408586 0.535379 3 6 0 2.117596 -1.408865 0.535714 4 6 0 2.832715 -0.724281 -0.370731 5 1 0 3.445472 1.230583 -1.130893 6 1 0 3.445328 -1.231478 -1.130552 7 1 0 2.116840 -2.510168 0.552939 8 1 0 2.117237 2.509894 0.552326 9 6 0 1.283602 -0.760796 1.574915 10 1 0 0.223032 -1.124659 1.449305 11 1 0 1.627819 -1.129504 2.580541 12 6 0 1.283808 0.760903 1.574798 13 1 0 0.223316 1.125027 1.449289 14 1 0 1.628277 1.129678 2.580314 15 8 0 -1.916789 0.000138 0.384617 16 6 0 -1.335120 -0.674393 -1.796953 17 6 0 -1.334992 0.674494 -1.796973 18 1 0 -1.116106 -1.380463 -2.598643 19 1 0 -1.115844 1.380499 -2.598684 20 6 0 -1.700720 1.136935 -0.420873 21 8 0 -1.837693 2.221987 0.112709 22 6 0 -1.700937 -1.136724 -0.420839 23 8 0 -1.838118 -2.221734 0.112774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342271 0.000000 3 C 2.425122 2.817451 0.000000 4 C 1.447949 2.425122 1.342271 0.000000 5 H 1.099941 2.137938 3.392273 2.185134 0.000000 6 H 2.185134 3.392272 2.137938 1.099941 2.462061 7 H 3.438580 3.918793 1.101438 2.134253 4.312049 8 H 2.134253 1.101438 3.918794 3.438580 2.496812 9 C 2.896544 2.546132 1.481715 2.487293 3.995080 10 H 3.679743 3.292849 2.122450 3.206756 4.752758 11 H 3.687463 3.296165 2.121142 3.213408 4.759057 12 C 2.487293 1.481715 2.546132 2.896544 3.494875 13 H 3.206827 2.122457 3.292951 3.679861 4.129258 14 H 3.213337 2.121135 3.296062 3.687344 4.133454 15 O 4.863444 4.276051 4.276024 4.863448 5.706541 16 C 4.621673 4.658482 4.231079 4.405389 5.189088 17 C 4.405303 4.230928 4.658560 4.621745 4.858574 18 H 4.998412 5.297097 4.503535 4.581196 5.457091 19 H 4.581081 4.503310 5.297182 4.998499 4.794006 20 C 4.552609 3.945827 4.687824 4.900886 5.195786 21 O 4.928745 4.060350 5.385753 5.543187 5.517360 22 C 4.900865 4.687851 3.945915 4.552650 5.709101 23 O 5.543193 5.385848 4.060457 4.928776 6.432847 6 7 8 9 10 6 H 0.000000 7 H 2.496812 0.000000 8 H 4.312049 5.020062 0.000000 9 C 3.494875 2.190667 3.526761 0.000000 10 H 4.129196 2.511895 4.195540 1.128266 0.000000 11 H 4.133515 2.501308 4.195046 1.125040 1.803648 12 C 3.995080 3.526761 2.190667 1.521698 2.167103 13 H 4.752900 4.195655 2.511839 2.167099 2.249686 14 H 4.758914 4.194929 2.501362 2.168760 2.887201 15 O 5.706568 4.753960 4.753983 3.498333 2.641507 16 C 4.858716 4.561589 5.251434 4.270207 3.628880 17 C 5.189250 5.251601 4.561336 4.504079 4.025260 18 H 4.794181 4.654100 5.959697 4.853985 4.271371 19 H 5.457301 5.959888 4.653730 5.268910 4.945161 20 C 5.709189 5.368747 4.172400 4.060878 3.509016 21 O 6.432918 6.182672 3.989689 4.558237 4.151279 22 C 5.195836 4.172531 5.368735 3.609963 2.683140 23 O 5.517361 3.989816 6.182745 3.743973 2.690396 11 12 13 14 15 11 H 0.000000 12 C 2.168756 0.000000 13 H 2.887087 1.128265 0.000000 14 H 2.259183 1.125041 1.803650 0.000000 15 O 4.320002 3.498444 2.641770 4.320235 0.000000 16 C 5.305525 4.504172 4.025509 5.585415 2.356392 17 C 5.585275 4.270178 3.628984 5.305544 2.356391 18 H 5.866520 5.269026 4.945431 6.376052 3.383341 19 H 6.375906 4.853883 4.271382 5.866441 3.383341 20 C 5.022391 3.609918 2.683200 4.482120 1.409896 21 O 5.415946 3.743827 2.690265 4.392626 2.239822 22 C 4.482070 4.061066 3.509366 5.022665 1.409897 23 O 4.392672 4.558515 4.151698 5.416329 2.239823 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 H 1.090508 2.216627 0.000000 19 H 2.216627 1.090508 2.760962 0.000000 20 C 2.303947 1.497084 3.379608 2.268097 0.000000 21 O 3.505483 2.508850 4.566155 2.929303 1.216885 22 C 1.497084 2.303947 2.268097 3.379608 2.273659 23 O 2.508850 3.505483 2.929303 4.566154 3.403574 21 22 23 21 O 0.000000 22 C 3.403574 0.000000 23 O 4.443722 1.216885 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981758 0.5956812 0.5127850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.56076 -1.46358 -1.42023 -1.39336 -1.27974 Alpha occ. eigenvalues -- -1.16162 -1.16037 -0.98975 -0.88051 -0.84944 Alpha occ. eigenvalues -- -0.84015 -0.83374 -0.69344 -0.65862 -0.65295 Alpha occ. eigenvalues -- -0.63955 -0.61226 -0.60969 -0.57268 -0.57207 Alpha occ. eigenvalues -- -0.56760 -0.56392 -0.55301 -0.51578 -0.49138 Alpha occ. eigenvalues -- -0.47629 -0.45678 -0.45146 -0.44261 -0.43952 Alpha occ. eigenvalues -- -0.43201 -0.42384 -0.42086 -0.32365 Alpha virt. eigenvalues -- -0.05747 0.01321 0.03592 0.03640 0.04540 Alpha virt. eigenvalues -- 0.06478 0.07869 0.08275 0.12154 0.12791 Alpha virt. eigenvalues -- 0.13562 0.13924 0.14040 0.14738 0.15446 Alpha virt. eigenvalues -- 0.15953 0.16188 0.17277 0.17689 0.17818 Alpha virt. eigenvalues -- 0.18123 0.18775 0.19190 0.20842 0.21104 Alpha virt. eigenvalues -- 0.21148 0.21156 0.22266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153826 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148697 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874145 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875072 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.135780 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.906297 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906764 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135781 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.906295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906764 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.257738 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148407 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148407 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808750 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808750 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.684748 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.228645 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.684749 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228643 Mulliken atomic charges: 1 1 C -0.148696 2 C -0.153829 3 C -0.153826 4 C -0.148697 5 H 0.125855 6 H 0.125855 7 H 0.124929 8 H 0.124928 9 C -0.135780 10 H 0.093703 11 H 0.093236 12 C -0.135781 13 H 0.093705 14 H 0.093236 15 O -0.257738 16 C -0.148407 17 C -0.148407 18 H 0.191250 19 H 0.191250 20 C 0.315252 21 O -0.228645 22 C 0.315251 23 O -0.228643 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022841 2 C -0.028901 3 C -0.028897 4 C -0.022842 9 C 0.051159 12 C 0.051160 15 O -0.257738 16 C 0.042842 17 C 0.042842 20 C 0.315252 21 O -0.228645 22 C 0.315251 23 O -0.228643 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.128361 2 C -0.097969 3 C -0.097964 4 C -0.128367 5 H 0.108443 6 H 0.108444 7 H 0.102548 8 H 0.102548 9 C -0.062726 10 H 0.045323 11 H 0.042814 12 C -0.062729 13 H 0.045329 14 H 0.042812 15 O -0.830854 16 C -0.213494 17 C -0.213494 18 H 0.199662 19 H 0.199661 20 C 1.084205 21 O -0.665000 22 C 1.084211 23 O -0.664998 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019918 2 C 0.004578 3 C 0.004584 4 C -0.019923 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.025410 10 H 0.000000 11 H 0.000000 12 C 0.025412 13 H 0.000000 14 H 0.000000 15 O -0.830854 16 C -0.013832 17 C -0.013832 18 H 0.000000 19 H 0.000000 20 C 1.084205 21 O -0.665000 22 C 1.084211 23 O -0.664998 Sum of APT charges= 0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8044 Y= -0.0001 Z= -3.9396 Tot= 4.0209 N-N= 4.419342355695D+02 E-N=-7.866500735557D+02 KE=-4.660271975793D+01 Exact polarizability: 49.638 0.006 130.371 -24.840 0.000 80.989 Approx polarizability: 36.233 0.005 113.753 -21.750 0.001 62.889 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118648 0.000008397 0.000095763 2 6 0.000072164 -0.000012262 0.000036643 3 6 0.000072226 0.000012213 0.000036677 4 6 0.000118690 -0.000008406 0.000095764 5 1 0.000009408 -0.000002383 0.000016812 6 1 0.000009413 0.000002390 0.000016817 7 1 0.000005566 0.000000878 0.000003209 8 1 0.000005552 -0.000000883 0.000003200 9 6 0.000010550 -0.000005559 -0.000014087 10 1 0.000009631 0.000001514 -0.000005431 11 1 -0.000006903 0.000001715 -0.000007366 12 6 0.000010508 0.000005489 -0.000014092 13 1 0.000009628 -0.000001530 -0.000005435 14 1 -0.000006915 -0.000001722 -0.000007370 15 8 0.000121648 0.000000016 -0.000086457 16 6 -0.000259696 -0.000015169 -0.000023470 17 6 -0.000259706 0.000015233 -0.000023482 18 1 -0.000039665 0.000017242 0.000023203 19 1 -0.000039672 -0.000017238 0.000023206 20 6 -0.000037871 -0.000001296 -0.000044426 21 8 0.000057296 -0.000040139 -0.000037643 22 6 -0.000037853 0.000001315 -0.000044423 23 8 0.000057353 0.000040184 -0.000037610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259706 RMS 0.000059591 This type of calculation cannot be archived. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 17:01:32 2013.