Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67401/Gau-28693.inp -scrdir=/home/scan-user-1/run/67401/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28697. 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: EM64L-G09RevC.01 23-Sep-2011 3-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3055494.cx1b/rwf ---------------------------------------------------- # 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; ---------------- D&A_TS_ahl10_IRC ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.37034 -1.35559 0.13448 C -0.96567 -0.76085 1.43906 C -0.96598 0.76123 1.43883 C -1.37082 1.3554 0.13405 C -2.30666 0.69799 -0.66364 C -2.30642 -0.69875 -0.66341 H -1.21132 -2.44141 0.0312 H -1.69256 -1.13042 2.21579 H -1.69306 1.13076 2.21539 H -1.21211 2.44123 0.03036 H -2.91511 1.25408 -1.39126 H -2.91468 -1.25529 -1.39085 H 0.04518 -1.14553 1.74502 H 0.04472 1.14637 1.74475 C 1.42516 -1.13974 -0.23841 C 0.29214 -0.70513 -1.09984 C 0.29203 0.70499 -1.09996 C 1.4249 1.13991 -0.23848 O 2.07714 0.00017 0.27404 H -0.06611 -1.34714 -1.90806 H -0.06616 1.34681 -1.90834 O 1.88561 2.21893 0.09792 O 1.88614 -2.21863 0.09802 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 -1.370339 -1.355586 0.134483 2 6 0 -0.965674 -0.760850 1.439063 3 6 0 -0.965977 0.761230 1.438833 4 6 0 -1.370816 1.355402 0.134051 5 6 0 -2.306656 0.697992 -0.663636 6 6 0 -2.306418 -0.698753 -0.663411 7 1 0 -1.211325 -2.441407 0.031204 8 1 0 -1.692556 -1.130420 2.215792 9 1 0 -1.693061 1.130761 2.215394 10 1 0 -1.212111 2.441227 0.030362 11 1 0 -2.915109 1.254075 -1.391257 12 1 0 -2.914675 -1.255288 -1.390850 13 1 0 0.045183 -1.145532 1.745019 14 1 0 0.044716 1.146374 1.744746 15 6 0 1.425162 -1.139738 -0.238410 16 6 0 0.292144 -0.705126 -1.099845 17 6 0 0.292030 0.704988 -1.099956 18 6 0 1.424898 1.139906 -0.238477 19 8 0 2.077139 0.000173 0.274035 20 1 0 -0.066105 -1.347137 -1.908056 21 1 0 -0.066162 1.346814 -1.908340 22 8 0 1.885608 2.218930 0.097920 23 8 0 1.886138 -2.218635 0.098023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.519077 1.522080 0.000000 4 C 2.710988 2.519071 1.489762 0.000000 5 C 2.393923 2.889255 2.494353 1.394378 0.000000 6 C 1.394385 2.494363 2.889249 2.393919 1.396745 7 H 1.102252 2.206056 3.506922 3.801549 3.396819 8 H 2.118105 1.126165 2.170235 3.258293 3.465734 9 H 3.258260 2.170247 1.126167 2.118087 2.975332 10 H 3.801535 3.506917 2.206074 1.102250 2.172218 11 H 3.394779 3.983834 3.471516 2.172941 1.099489 12 H 2.172941 3.471524 3.983827 3.394779 2.171136 13 H 2.154449 1.124020 2.179894 3.294684 3.838144 14 H 3.294713 2.179870 1.124019 2.154475 3.395630 15 C 2.828509 2.945092 3.484877 3.765892 4.181451 16 C 2.170372 2.833949 3.190291 2.921252 2.985428 17 C 2.921177 3.190160 2.833936 2.170454 2.635070 18 C 3.765625 3.484516 2.945004 2.828645 3.781606 19 O 3.707110 3.345916 3.346120 3.707376 4.536941 20 H 2.423440 3.515133 4.056679 3.629902 3.278903 21 H 3.630010 4.056658 3.515131 2.423542 2.643874 22 O 4.835255 4.336769 3.471955 3.369167 4.524190 23 O 3.369099 3.472227 4.337272 4.835575 5.163948 6 7 8 9 10 6 C 0.000000 7 H 2.172225 0.000000 8 H 2.975395 2.592816 0.000000 9 H 3.465667 4.214634 2.261181 0.000000 10 H 3.396808 4.882634 4.214688 2.592875 0.000000 11 H 2.171129 4.310784 4.493468 3.810058 2.516055 12 H 1.099489 2.516052 3.810122 4.493391 4.310776 13 H 3.395611 2.489029 1.800442 2.902457 4.169614 14 H 3.838169 4.169657 2.902376 1.800451 2.489050 15 C 3.781505 2.952642 3.967790 4.571612 4.455419 16 C 2.634965 2.560149 3.887590 4.278122 3.666018 17 C 2.985464 3.665979 4.278024 3.887598 2.560192 18 C 4.181382 4.455132 4.571251 3.967775 2.952885 19 O 4.536835 4.102959 4.388537 4.388794 4.103326 20 H 2.643586 2.503934 4.438292 5.078366 4.407096 21 H 3.279168 4.407249 5.078416 4.438317 2.503898 22 O 5.163873 5.595908 5.339175 4.298218 3.106420 23 O 4.524085 3.106182 4.298396 5.339698 5.596252 11 12 13 14 15 11 H 0.000000 12 H 2.509363 0.000000 13 H 4.935349 4.313523 0.000000 14 H 4.313546 4.935376 2.291906 0.000000 15 C 5.088944 4.491732 2.416271 3.326386 0.000000 16 C 3.769597 3.266657 2.889325 3.403083 1.488183 17 C 3.266817 3.769650 3.402828 2.889345 2.330078 18 C 4.491948 5.088891 3.325823 2.416220 2.279644 19 O 5.409991 5.409827 2.757767 2.758172 1.409635 20 H 3.892327 2.896600 3.660326 4.424120 2.248246 21 H 2.896977 3.892654 4.423937 3.660261 3.345991 22 O 5.118152 6.109774 4.173692 2.692823 3.406726 23 O 6.109799 5.117869 2.693188 4.174424 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410114 0.000000 18 C 2.330071 1.488183 0.000000 19 O 2.360339 2.360345 1.409638 0.000000 20 H 1.092577 2.234391 3.346037 3.342194 0.000000 21 H 2.234391 1.092578 2.248224 3.342146 2.693951 22 O 3.538908 2.503281 1.220537 2.233961 4.533206 23 O 2.503281 3.538913 3.406725 2.233958 2.931743 21 22 23 21 H 0.000000 22 O 2.931735 0.000000 23 O 4.533144 4.437565 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200536 0.8808996 0.6754473 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 470.5626478433 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) = -0.504198466699E-01 A.U. after 16 cycles Convg = 0.9669D-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=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.76D-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 -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 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 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 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 4.080732 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148977 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148956 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897095 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897096 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861886 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892503 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892499 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677294 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205175 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205207 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677296 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264541 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829376 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829375 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263263 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken atomic charges: 1 1 C -0.080732 2 C -0.151516 3 C -0.151515 4 C -0.080706 5 C -0.148977 6 C -0.148956 7 H 0.138115 8 H 0.102905 9 H 0.102904 10 H 0.138114 11 H 0.140076 12 H 0.140076 13 H 0.107497 14 H 0.107501 15 C 0.322706 16 C -0.205175 17 C -0.205207 18 C 0.322704 19 O -0.264541 20 H 0.170624 21 H 0.170625 22 O -0.263263 23 O -0.263259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057383 2 C 0.058886 3 C 0.058890 4 C 0.057409 5 C -0.008901 6 C -0.008880 15 C 0.322706 16 C -0.034551 17 C -0.034582 18 C 0.322704 19 O -0.264541 22 O -0.263263 23 O -0.263259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119481 2 C -0.063189 3 C -0.063194 4 C -0.119379 5 C -0.157142 6 C -0.157059 7 H 0.098372 8 H 0.058149 9 H 0.058149 10 H 0.098365 11 H 0.140650 12 H 0.140649 13 H 0.057115 14 H 0.057121 15 C 1.154983 16 C -0.136033 17 C -0.136107 18 C 1.154979 19 O -0.819581 20 H 0.094459 21 H 0.094460 22 O -0.718148 23 O -0.718156 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021109 2 C 0.052075 3 C 0.052076 4 C -0.021014 5 C -0.016492 6 C -0.016410 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.154983 16 C -0.041574 17 C -0.041647 18 C 1.154979 19 O -0.819581 20 H 0.000000 21 H 0.000000 22 O -0.718148 23 O -0.718156 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= -0.0006 Z= -1.7787 Tot= 5.5639 N-N= 4.705626478433D+02 E-N=-8.432767265845D+02 KE=-4.715052180328D+01 Exact polarizability: 112.803 -0.002 122.738 7.070 -0.002 70.268 Approx polarizability: 87.608 -0.003 117.867 8.108 -0.003 51.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015711 -0.000001518 -0.000003190 2 6 0.000002433 -0.000001929 -0.000003127 3 6 0.000003100 0.000000561 -0.000003275 4 6 -0.000003957 -0.000000243 -0.000005894 5 6 0.000001594 0.000021917 0.000001815 6 6 0.000002267 -0.000023949 0.000007331 7 1 -0.000000150 0.000001553 0.000000648 8 1 -0.000001177 -0.000001020 -0.000001276 9 1 0.000000313 -0.000000339 -0.000000402 10 1 -0.000000992 -0.000001126 0.000003203 11 1 -0.000000389 -0.000000849 0.000000210 12 1 -0.000001206 0.000001561 0.000000486 13 1 0.000000460 0.000002958 0.000001372 14 1 -0.000000847 0.000000818 0.000000470 15 6 0.000003262 0.000003432 0.000002105 16 6 -0.000000281 0.000009106 -0.000000262 17 6 -0.000000149 -0.000008388 0.000002607 18 6 0.000009441 -0.000000302 -0.000004759 19 8 0.000000912 0.000001208 0.000000609 20 1 0.000005453 0.000000964 -0.000002737 21 1 -0.000002725 -0.000001062 0.000002610 22 8 -0.000001295 -0.000002087 0.000000904 23 8 -0.000000355 -0.000001265 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023949 RMS 0.000005206 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 -1.452042 -1.359519 0.150428 2 6 0 -1.030360 -0.760785 1.446566 3 6 0 -1.030663 0.761159 1.446336 4 6 0 -1.452519 1.359326 0.149993 5 6 0 -2.368785 0.702895 -0.653480 6 6 0 -2.368545 -0.703661 -0.653253 7 1 0 -1.278133 -2.442397 0.041523 8 1 0 -1.753993 -1.129049 2.227717 9 1 0 -1.754498 1.129387 2.227319 10 1 0 -1.278922 2.442211 0.040682 11 1 0 -2.970446 1.251280 -1.392838 12 1 0 -2.970013 -1.252499 -1.392431 13 1 0 -0.018845 -1.146186 1.748530 14 1 0 -0.019312 1.147021 1.748257 15 6 0 1.361185 -1.139754 -0.230236 16 6 0 0.240283 -0.698513 -1.104339 17 6 0 0.240170 0.698370 -1.104446 18 6 0 1.360922 1.139916 -0.230304 19 8 0 2.012835 0.000170 0.283110 20 1 0 -0.145925 -1.353282 -1.889208 21 1 0 -0.145990 1.352956 -1.889492 22 8 0 1.820368 2.219137 0.105699 23 8 0 1.820898 -2.218848 0.105802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488715 0.000000 3 C 2.520757 1.521944 0.000000 4 C 2.718845 2.520752 1.488715 0.000000 5 C 2.395880 2.888587 2.490621 1.384202 0.000000 6 C 1.384208 2.490631 2.888581 2.395876 1.406556 7 H 1.102148 2.205302 3.506781 3.807266 3.400796 8 H 2.111734 1.126703 2.169481 3.255739 3.469192 9 H 3.255704 2.169493 1.126704 2.111717 2.976281 10 H 3.807252 3.506776 2.205319 1.102146 2.166768 11 H 3.391680 3.984289 3.473310 2.167050 1.099714 12 H 2.167050 3.473319 3.984281 3.391680 2.175107 13 H 2.157196 1.123779 2.180152 3.299748 3.835489 14 H 3.299775 2.180128 1.123778 2.157222 3.389043 15 C 2.847358 2.945297 3.485011 3.782447 4.181766 16 C 2.208015 2.850532 3.201857 2.945103 2.995740 17 C 2.945029 3.201726 2.850517 2.208093 2.647648 18 C 3.782182 3.484651 2.945209 2.847493 3.778992 19 O 3.724477 3.345703 3.345906 3.724743 4.535375 20 H 2.422002 3.501524 4.047157 3.636450 3.270473 21 H 3.636560 4.047134 3.501516 2.422097 2.625095 22 O 4.849479 4.336417 3.471511 3.384232 4.519330 23 O 3.384165 3.471782 4.336920 4.849798 5.163966 6 7 8 9 10 6 C 0.000000 7 H 2.166776 0.000000 8 H 2.976344 2.594373 0.000000 9 H 3.469123 4.214531 2.258436 0.000000 10 H 3.400785 4.884608 4.214584 2.594429 0.000000 11 H 2.175101 4.308662 4.500461 3.820854 2.516854 12 H 1.099714 2.516852 3.820919 4.500383 4.308653 13 H 3.389024 2.485928 1.800181 2.901717 4.169069 14 H 3.835515 4.169112 2.901636 1.800189 2.485950 15 C 3.778890 2.955796 3.968120 4.571221 4.458031 16 C 2.647544 2.580643 3.907057 4.291889 3.671949 17 C 2.995774 3.671908 4.291790 3.907062 2.580686 18 C 4.181697 4.457742 4.570860 3.968105 2.956041 19 O 4.535267 4.105480 4.386984 4.387241 4.105850 20 H 2.624811 2.489134 4.425521 5.069216 4.406124 21 H 3.270736 4.406276 5.069264 4.425541 2.489093 22 O 5.163889 5.597743 5.337543 4.297498 3.107987 23 O 4.519225 3.107748 4.297677 5.338068 5.598089 11 12 13 14 15 11 H 0.000000 12 H 2.503779 0.000000 13 H 4.932341 4.311187 0.000000 14 H 4.311211 4.932368 2.293207 0.000000 15 C 5.082491 4.485832 2.412476 3.324086 0.000000 16 C 3.767454 3.270459 2.899383 3.407447 1.488345 17 C 3.270617 3.767507 3.407191 2.899402 2.323708 18 C 4.486049 5.082439 3.323523 2.412426 2.279671 19 O 5.404366 5.404202 2.754871 2.755276 1.409823 20 H 3.874022 2.869219 3.645844 4.415733 2.251480 21 H 2.869592 3.874348 4.415550 3.645775 3.352359 22 O 5.112168 6.102819 4.172170 2.689211 3.406736 23 O 6.102843 5.111885 2.689575 4.172902 1.220123 16 17 18 19 20 16 C 0.000000 17 C 1.396884 0.000000 18 C 2.323702 1.488345 0.000000 19 O 2.356929 2.356934 1.409825 0.000000 20 H 1.092656 2.230291 3.352401 3.348290 0.000000 21 H 2.230291 1.092657 2.251460 3.348247 2.706238 22 O 3.531791 2.504837 1.220125 2.234353 4.539619 23 O 2.504836 3.531793 3.406735 2.234350 2.932177 21 22 23 21 H 0.000000 22 O 2.932170 0.000000 23 O 4.539563 4.437985 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175871 0.8785782 0.6743830 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 470.3373705904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.512113288473E-01 A.U. after 14 cycles Convg = 0.3625D-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=2.48D-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=6.79D-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 -0.007842815 -0.002286687 0.004334484 2 6 -0.000024736 -0.000003156 -0.000044342 3 6 -0.000023982 0.000001788 -0.000044703 4 6 -0.007831310 0.002283786 0.004330236 5 6 0.000914223 0.002085905 0.000803094 6 6 0.000915760 -0.002087553 0.000809529 7 1 -0.000189704 -0.000017686 0.000184507 8 1 0.000190381 0.000075912 0.000205195 9 1 0.000191867 -0.000077119 0.000206062 10 1 -0.000190659 0.000018156 0.000187101 11 1 0.000435300 -0.000155573 -0.000307616 12 1 0.000434432 0.000156306 -0.000307363 13 1 0.000030007 -0.000022116 -0.000221758 14 1 0.000028706 0.000025821 -0.000222643 15 6 0.000758958 -0.000021389 0.000213442 16 6 0.006243596 0.001939502 -0.006445423 17 6 0.006244050 -0.001938279 -0.006441030 18 6 0.000765612 0.000024548 0.000206402 19 8 0.000433945 0.000001233 0.001024908 20 1 -0.000461585 0.000013651 0.000724895 21 1 -0.000470049 -0.000013620 0.000730428 22 8 -0.000276458 0.000106799 0.000037413 23 8 -0.000275541 -0.000110230 0.000037183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007842815 RMS 0.002272144 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.26533 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468625 -1.363920 0.159138 2 6 0 -1.030438 -0.760748 1.446565 3 6 0 -1.030741 0.761120 1.446335 4 6 0 -1.469088 1.363719 0.158696 5 6 0 -2.366571 0.707312 -0.651510 6 6 0 -2.366335 -0.708077 -0.651275 7 1 0 -1.283160 -2.444260 0.046245 8 1 0 -1.749432 -1.127485 2.233319 9 1 0 -1.749932 1.127811 2.232930 10 1 0 -1.283962 2.444077 0.045436 11 1 0 -2.961140 1.248621 -1.401745 12 1 0 -2.960727 -1.249833 -1.401327 13 1 0 -0.017737 -1.146632 1.743176 14 1 0 -0.018216 1.147500 1.742897 15 6 0 1.362795 -1.139701 -0.230095 16 6 0 0.253505 -0.693248 -1.117075 17 6 0 0.253385 0.693107 -1.117170 18 6 0 1.362541 1.139865 -0.230177 19 8 0 2.013501 0.000172 0.284798 20 1 0 -0.159861 -1.358591 -1.878203 21 1 0 -0.160054 1.358279 -1.878412 22 8 0 1.819999 2.219413 0.105843 23 8 0 1.820527 -2.219125 0.105946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487714 0.000000 3 C 2.522779 1.521868 0.000000 4 C 2.727639 2.522773 1.487712 0.000000 5 C 2.398637 2.888316 2.487627 1.375782 0.000000 6 C 1.375784 2.487635 2.888307 2.398633 1.415390 7 H 1.101942 2.204309 3.506912 3.814173 3.404857 8 H 2.106414 1.127133 2.168569 3.254036 3.474130 9 H 3.253993 2.168570 1.127133 2.106412 2.979439 10 H 3.814167 3.506900 2.204311 1.101941 2.161973 11 H 3.389591 3.984727 3.475005 2.162046 1.099719 12 H 2.162045 3.475013 3.984716 3.389589 2.178455 13 H 2.159043 1.123587 2.180323 3.304369 3.832577 14 H 3.304423 2.180325 1.123586 2.159045 3.382561 15 C 2.866830 2.946585 3.486051 3.799715 4.182967 16 C 2.245940 2.867982 3.214894 2.970864 3.007177 17 C 2.970798 3.214753 2.867954 2.245990 2.661054 18 C 3.799474 3.485706 2.946513 2.866960 3.777684 19 O 3.741889 3.345784 3.345985 3.742137 4.534506 20 H 2.421497 3.488468 4.037841 3.643351 3.262254 21 H 3.643396 4.037737 3.488357 2.421448 2.607252 22 O 4.863965 4.336345 3.471347 3.398985 4.515240 23 O 3.398930 3.471617 4.336846 4.864270 5.164258 6 7 8 9 10 6 C 0.000000 7 H 2.161974 0.000000 8 H 2.979488 2.595110 0.000000 9 H 3.474057 4.214162 2.255296 0.000000 10 H 3.404851 4.888337 4.214209 2.595153 0.000000 11 H 2.178455 4.306932 4.508637 3.833077 2.517215 12 H 1.099719 2.517211 3.833126 4.508552 4.306929 13 H 3.382549 2.482884 1.799825 2.900594 4.168793 14 H 3.832609 4.168867 2.900548 1.799822 2.482862 15 C 3.777579 2.962991 3.969195 4.571342 4.463710 16 C 2.660967 2.603976 3.927525 4.307267 3.682125 17 C 3.007209 3.682062 4.307158 3.927520 2.604032 18 C 4.182909 4.463418 4.571003 3.969198 2.963260 19 O 4.534403 4.110976 4.384975 4.385227 4.111354 20 H 2.607115 2.478705 4.414154 5.060824 4.407298 21 H 3.262417 4.407377 5.060778 4.414064 2.478572 22 O 5.164185 5.602052 5.335608 4.296568 3.112667 23 O 4.515137 3.112414 4.296742 5.336124 5.602407 11 12 13 14 15 11 H 0.000000 12 H 2.498455 0.000000 13 H 4.928629 4.308102 0.000000 14 H 4.308109 4.928664 2.294132 0.000000 15 C 5.076737 4.480710 2.408260 3.321322 0.000000 16 C 3.766409 3.274427 2.908637 3.411983 1.488818 17 C 3.274561 3.766468 3.411704 2.908646 2.318809 18 C 4.480917 5.076702 3.320747 2.408230 2.279566 19 O 5.399084 5.398933 2.750991 2.751416 1.409909 20 H 3.856389 2.843253 3.630360 4.406010 2.254475 21 H 2.843470 3.856635 4.405761 3.630210 3.357963 22 O 5.106324 6.096111 4.169939 2.684767 3.406689 23 O 6.096125 5.106055 2.685141 4.170701 1.219672 16 17 18 19 20 16 C 0.000000 17 C 1.386356 0.000000 18 C 2.318805 1.488817 0.000000 19 O 2.354499 2.354502 1.409911 0.000000 20 H 1.092185 2.226974 3.357973 3.353851 0.000000 21 H 2.226977 1.092188 2.254479 3.353844 2.716870 22 O 3.526050 2.505922 1.219672 2.234837 4.545151 23 O 2.505921 3.526052 3.406691 2.234839 2.932457 21 22 23 21 H 0.000000 22 O 2.932478 0.000000 23 O 4.545129 4.438538 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2146864 0.8759231 0.6731232 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 470.0619944322 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.531909666286E-01 A.U. after 13 cycles Convg = 0.9265D-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=5.37D-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=5.35D-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 -0.012414478 -0.003689018 0.007110911 2 6 -0.000223679 -0.000007132 0.000109809 3 6 -0.000223697 0.000006282 0.000109976 4 6 -0.012413816 0.003686295 0.007108434 5 6 0.001236852 0.002701553 0.001117121 6 6 0.001236043 -0.002700836 0.001119040 7 1 -0.000428807 -0.000135333 0.000376341 8 1 0.000347780 0.000122793 0.000401615 9 1 0.000347642 -0.000122634 0.000401519 10 1 -0.000428916 0.000135528 0.000376468 11 1 0.000643061 -0.000208407 -0.000526048 12 1 0.000642570 0.000208430 -0.000525875 13 1 0.000064043 -0.000031087 -0.000400016 14 1 0.000064010 0.000030880 -0.000399841 15 6 0.001492531 0.000068780 -0.000043161 16 6 0.010091269 0.002828552 -0.010212591 17 6 0.010088305 -0.002826008 -0.010210139 18 6 0.001494047 -0.000068048 -0.000045341 19 8 0.000696891 0.000000622 0.001925306 20 1 -0.000722098 -0.000110740 0.000914995 21 1 -0.000722189 0.000109413 0.000917581 22 8 -0.000433094 0.000300772 0.000186392 23 8 -0.000434270 -0.000300658 0.000187503 ------------------------------------------------------------------- Cartesian Forces: Max 0.012414478 RMS 0.003611668 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.53057 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484974 -1.368574 0.168298 2 6 0 -1.030841 -0.760743 1.446870 3 6 0 -1.031144 0.761114 1.446640 4 6 0 -1.485437 1.368370 0.167853 5 6 0 -2.364863 0.710928 -0.649955 6 6 0 -2.364627 -0.711692 -0.649718 7 1 0 -1.290983 -2.446976 0.052751 8 1 0 -1.743875 -1.125759 2.240327 9 1 0 -1.744377 1.126088 2.239938 10 1 0 -1.291787 2.446793 0.051944 11 1 0 -2.951949 1.246012 -1.410495 12 1 0 -2.951542 -1.247224 -1.410075 13 1 0 -0.016460 -1.146969 1.736783 14 1 0 -0.016939 1.147835 1.736506 15 6 0 1.364980 -1.139576 -0.230441 16 6 0 0.266836 -0.689108 -1.130154 17 6 0 0.266716 0.688968 -1.130244 18 6 0 1.364727 1.139741 -0.230525 19 8 0 2.014155 0.000172 0.286827 20 1 0 -0.172166 -1.363383 -1.868132 21 1 0 -0.172369 1.363070 -1.868330 22 8 0 1.819577 2.219758 0.106099 23 8 0 1.820104 -2.219470 0.106204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486755 0.000000 3 C 2.525013 1.521857 0.000000 4 C 2.736944 2.525008 1.486754 0.000000 5 C 2.401681 2.888270 2.485364 1.369098 0.000000 6 C 1.369099 2.485372 2.888261 2.401678 1.422621 7 H 1.101787 2.203320 3.507461 3.822031 3.408720 8 H 2.102212 1.127488 2.167537 3.253093 3.480342 9 H 3.253048 2.167538 1.127488 2.102210 2.984768 10 H 3.822026 3.507450 2.203322 1.101786 2.158096 11 H 3.388312 3.985255 3.476756 2.157964 1.099730 12 H 2.157963 3.476764 3.985244 3.388311 2.180902 13 H 2.160043 1.123472 2.180492 3.308529 3.829268 14 H 3.308582 2.180495 1.123471 2.160045 3.376216 15 C 2.886809 2.949041 3.488069 3.817500 4.184744 16 C 2.283963 2.886200 3.229204 2.998083 3.019360 17 C 2.998017 3.229061 2.886169 2.284006 2.675138 18 C 3.817263 3.487727 2.948972 2.886939 3.777518 19 O 3.759178 3.346146 3.346347 3.759424 4.534152 20 H 2.422919 3.477030 4.029769 3.651354 3.254941 21 H 3.651392 4.029654 3.476905 2.422853 2.591670 22 O 4.878530 4.336581 3.471498 3.413473 4.511953 23 O 3.413418 3.471766 4.337080 4.878832 5.164587 6 7 8 9 10 6 C 0.000000 7 H 2.158097 0.000000 8 H 2.984819 2.595422 0.000000 9 H 3.480267 4.213803 2.251847 0.000000 10 H 3.408716 4.893769 4.213851 2.595461 0.000000 11 H 2.180902 4.305584 4.518101 3.846852 2.517288 12 H 1.099730 2.517284 3.846901 4.518014 4.305583 13 H 3.376202 2.479997 1.799436 2.899250 4.168965 14 H 3.829301 4.169039 2.899202 1.799433 2.479976 15 C 3.777412 2.973824 3.971129 4.572101 4.472158 16 C 2.675057 2.629860 3.948894 4.324053 3.696017 17 C 3.019391 3.695950 4.323940 3.948885 2.629914 18 C 4.184688 4.471865 4.571762 3.971134 2.974095 19 O 4.534049 4.119133 4.382542 4.382795 4.119512 20 H 2.591548 2.472998 4.405244 5.054260 4.411086 21 H 3.255096 4.411156 5.054203 4.405137 2.472853 22 O 5.164516 5.608639 5.333442 4.295480 3.120106 23 O 4.511850 3.119852 4.295653 5.333958 5.608995 11 12 13 14 15 11 H 0.000000 12 H 2.493237 0.000000 13 H 4.924308 4.304354 0.000000 14 H 4.304362 4.924345 2.294805 0.000000 15 C 5.071432 4.476101 2.403831 3.318257 0.000000 16 C 3.766147 3.278385 2.917057 3.416523 1.489403 17 C 3.278512 3.766209 3.416240 2.917066 2.315038 18 C 4.476306 5.071402 3.317684 2.403805 2.279317 19 O 5.393997 5.393850 2.746216 2.746642 1.409972 20 H 3.839996 2.819262 3.614760 4.395876 2.257197 21 H 2.819464 3.840239 4.395617 3.614600 3.362939 22 O 5.100558 6.089526 4.167135 2.679559 3.406618 23 O 6.089535 5.100291 2.679928 4.167896 1.219279 16 17 18 19 20 16 C 0.000000 17 C 1.378077 0.000000 18 C 2.315035 1.489402 0.000000 19 O 2.352884 2.352886 1.409974 0.000000 20 H 1.091779 2.224689 3.362949 3.359037 0.000000 21 H 2.224689 1.091779 2.257199 3.359030 2.726453 22 O 3.521481 2.506639 1.219279 2.235416 4.550113 23 O 2.506637 3.521482 3.406619 2.235418 2.932581 21 22 23 21 H 0.000000 22 O 2.932599 0.000000 23 O 4.550092 4.439229 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114283 0.8729656 0.6717195 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 469.7408968478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.557880368971E-01 A.U. after 13 cycles Convg = 0.7827D-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=4.60D-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=2.09D-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 -0.014234743 -0.004340502 0.008485263 2 6 -0.000565907 -0.000031713 0.000441078 3 6 -0.000565931 0.000030851 0.000441140 4 6 -0.014234636 0.004338171 0.008482812 5 6 0.001095082 0.002541019 0.001010148 6 6 0.001094738 -0.002540553 0.001011976 7 1 -0.000721562 -0.000241478 0.000576865 8 1 0.000478185 0.000145190 0.000568924 9 1 0.000478055 -0.000144921 0.000568908 10 1 -0.000721753 0.000241475 0.000576951 11 1 0.000710007 -0.000219094 -0.000601651 12 1 0.000709604 0.000219112 -0.000601508 13 1 0.000086601 -0.000019291 -0.000536651 14 1 0.000086595 0.000019089 -0.000536474 15 6 0.002268177 0.000161305 -0.000584104 16 6 0.011754136 0.002550306 -0.011951958 17 6 0.011752759 -0.002549019 -0.011948400 18 6 0.002269404 -0.000160646 -0.000585301 19 8 0.000767860 0.000000506 0.002652181 20 1 -0.000705699 -0.000143199 0.000884922 21 1 -0.000706461 0.000143292 0.000885666 22 8 -0.000546664 0.000451230 0.000378854 23 8 -0.000547847 -0.000451130 0.000380360 ------------------------------------------------------------------- Cartesian Forces: Max 0.014234743 RMS 0.004184341 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.79581 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501065 -1.373312 0.177775 2 6 0 -1.031634 -0.760767 1.447561 3 6 0 -1.031936 0.761137 1.447331 4 6 0 -1.501529 1.373106 0.177328 5 6 0 -2.363611 0.713785 -0.648797 6 6 0 -2.363376 -0.714548 -0.648558 7 1 0 -1.302132 -2.450596 0.061317 8 1 0 -1.737260 -1.124025 2.248794 9 1 0 -1.737764 1.124358 2.248405 10 1 0 -1.302939 2.450413 0.060510 11 1 0 -2.943099 1.243549 -1.418866 12 1 0 -2.942697 -1.244761 -1.418444 13 1 0 -0.015028 -1.147087 1.729310 14 1 0 -0.015506 1.147950 1.729036 15 6 0 1.367845 -1.139379 -0.231436 16 6 0 0.280181 -0.686003 -1.143428 17 6 0 0.280059 0.685865 -1.143514 18 6 0 1.367594 1.139545 -0.231521 19 8 0 2.014762 0.000173 0.289228 20 1 0 -0.182103 -1.367545 -1.859658 21 1 0 -0.182316 1.367234 -1.859849 22 8 0 1.819106 2.220172 0.106496 23 8 0 1.819632 -2.219884 0.106602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485912 0.000000 3 C 2.527395 1.521904 0.000000 4 C 2.746418 2.527391 1.485911 0.000000 5 C 2.404825 2.888457 2.483818 1.363954 0.000000 6 C 1.363956 2.483825 2.888447 2.404822 1.428334 7 H 1.101670 2.202354 3.508457 3.830654 3.412375 8 H 2.099299 1.127759 2.166486 3.253031 3.487965 9 H 3.252982 2.166488 1.127760 2.099296 2.992329 10 H 3.830650 3.508446 2.202355 1.101669 2.154998 11 H 3.387726 3.985898 3.478555 2.154703 1.099756 12 H 2.154702 3.478562 3.985887 3.387725 2.182567 13 H 2.160265 1.123439 2.180582 3.312055 3.825452 14 H 3.312108 2.180584 1.123438 2.160268 3.369894 15 C 2.907373 2.952943 3.491299 3.835749 4.187144 16 C 2.321810 2.905111 3.244672 3.026353 3.032112 17 C 3.026287 3.244526 2.905077 2.321847 2.689705 18 C 3.835515 3.490959 2.952876 2.907502 3.778529 19 O 3.776231 3.346833 3.347034 3.776475 4.534235 20 H 2.427102 3.468080 4.023640 3.660787 3.249169 21 H 3.660820 4.023517 3.467945 2.427024 2.579087 22 O 4.893030 4.337185 3.472040 3.427703 4.509411 23 O 3.427649 3.472306 4.337682 4.893331 5.164936 6 7 8 9 10 6 C 0.000000 7 H 2.154999 0.000000 8 H 2.992381 2.595031 0.000000 9 H 3.487888 4.213481 2.248384 0.000000 10 H 3.412372 4.901009 4.213530 2.595068 0.000000 11 H 2.182567 4.304697 4.528928 3.862113 2.516982 12 H 1.099756 2.516978 3.862161 4.528838 4.304698 13 H 3.369879 2.477494 1.799022 2.897714 4.169606 14 H 3.825486 4.169679 2.897664 1.799020 2.477473 15 C 3.778423 2.988941 3.974098 4.573721 4.483851 16 C 2.689628 2.658742 3.971033 4.342123 3.713871 17 C 3.032142 3.713802 4.342008 3.971020 2.658794 18 C 4.187089 4.483559 4.573383 3.974104 2.989214 19 O 4.534133 4.130375 4.379656 4.379910 4.130754 20 H 2.578976 2.473380 4.399681 5.050331 4.418158 21 H 3.249318 4.418222 5.050265 4.399563 2.473227 22 O 5.164866 5.617850 5.331120 4.294171 3.130861 23 O 4.509308 3.130605 4.294343 5.331636 5.618207 11 12 13 14 15 11 H 0.000000 12 H 2.488311 0.000000 13 H 4.919325 4.299900 0.000000 14 H 4.299910 4.919364 2.295037 0.000000 15 C 5.066811 4.472232 2.399358 3.314963 0.000000 16 C 3.766772 3.282496 2.924443 3.420798 1.490064 17 C 3.282617 3.766836 3.420513 2.924453 2.312289 18 C 4.472435 5.066784 3.314391 2.399337 2.278924 19 O 5.389244 5.389100 2.740454 2.740881 1.410025 20 H 3.825599 2.798325 3.599612 4.385680 2.259536 21 H 2.798515 3.825841 4.385414 3.599445 3.367170 22 O 5.095009 6.083253 4.163653 2.673593 3.406526 23 O 6.083258 5.094743 2.673958 4.164412 1.218964 16 17 18 19 20 16 C 0.000000 17 C 1.371868 0.000000 18 C 2.312286 1.490064 0.000000 19 O 2.352044 2.352046 1.410027 0.000000 20 H 1.091417 2.223274 3.367178 3.363715 0.000000 21 H 2.223274 1.091417 2.259539 3.363709 2.734779 22 O 3.518019 2.507048 1.218964 2.236084 4.554373 23 O 2.507045 3.518018 3.406527 2.236086 2.932508 21 22 23 21 H 0.000000 22 O 2.932525 0.000000 23 O 4.554354 4.440056 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078502 0.8697017 0.6701817 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 469.3743484483 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.585923564815E-01 A.U. after 12 cycles Convg = 0.3444D-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=2.58D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.02D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.46D-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 -0.014349982 -0.004360137 0.008832437 2 6 -0.000945468 -0.000056952 0.000834757 3 6 -0.000945529 0.000056164 0.000834833 4 6 -0.014350444 0.004358079 0.008830215 5 6 0.000808020 0.002029411 0.000747907 6 6 0.000807765 -0.002029133 0.000749372 7 1 -0.000995179 -0.000321529 0.000745203 8 1 0.000568910 0.000141811 0.000681270 9 1 0.000568781 -0.000141465 0.000681278 10 1 -0.000995390 0.000321487 0.000745221 11 1 0.000683242 -0.000202577 -0.000583625 12 1 0.000682907 0.000202577 -0.000583515 13 1 0.000093266 0.000002384 -0.000625295 14 1 0.000093286 -0.000002620 -0.000625113 15 6 0.002945503 0.000224745 -0.001245968 16 6 0.011995164 0.001908800 -0.012246348 17 6 0.011994120 -0.001907424 -0.012243408 18 6 0.002946486 -0.000224136 -0.001246520 19 8 0.000692776 0.000000368 0.003140326 20 1 -0.000540978 -0.000132965 0.000720043 21 1 -0.000541512 0.000133044 0.000720642 22 8 -0.000607283 0.000536909 0.000567250 23 8 -0.000608460 -0.000536843 0.000569037 ------------------------------------------------------------------- Cartesian Forces: Max 0.014350444 RMS 0.004267387 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= -0.0029914133 Current lowest Hessian eigenvalue = 0.0000004783 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.06105 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516877 -1.377928 0.187418 2 6 0 -1.032856 -0.760812 1.448686 3 6 0 -1.033159 0.761181 1.448456 4 6 0 -1.517342 1.377719 0.186969 5 6 0 -2.362721 0.715985 -0.647983 6 6 0 -2.362486 -0.716747 -0.647742 7 1 0 -1.316735 -2.455017 0.071953 8 1 0 -1.729689 -1.122466 2.258549 9 1 0 -1.730194 1.122803 2.258160 10 1 0 -1.317545 2.454833 0.071146 11 1 0 -2.934801 1.241310 -1.426643 12 1 0 -2.934403 -1.242522 -1.426219 13 1 0 -0.013521 -1.146931 1.720853 14 1 0 -0.013999 1.147791 1.720581 15 6 0 1.371423 -1.139129 -0.233171 16 6 0 0.293453 -0.683726 -1.156722 17 6 0 0.293330 0.683589 -1.156805 18 6 0 1.371173 1.139296 -0.233256 19 8 0 2.015280 0.000173 0.291967 20 1 0 -0.189335 -1.371043 -1.853162 21 1 0 -0.189555 1.370735 -1.853347 22 8 0 1.818599 2.220635 0.107039 23 8 0 1.819124 -2.220346 0.107147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485229 0.000000 3 C 2.529819 1.521993 0.000000 4 C 2.755647 2.529816 1.485227 0.000000 5 C 2.407865 2.888856 2.482908 1.360038 0.000000 6 C 1.360039 2.482915 2.888845 2.407862 1.432732 7 H 1.101594 2.201434 3.509858 3.839705 3.415793 8 H 2.097649 1.127940 2.165533 3.253838 3.496935 9 H 3.253787 2.165534 1.127940 2.097646 3.001875 10 H 3.839702 3.509849 2.201435 1.101594 2.152471 11 H 3.387640 3.986653 3.480368 2.152102 1.099798 12 H 2.152101 3.480374 3.986642 3.387640 2.183626 13 H 2.159829 1.123480 2.180540 3.314836 3.821070 14 H 3.314888 2.180541 1.123479 2.159832 3.363487 15 C 2.928515 2.958433 3.495863 3.854349 4.190148 16 C 2.359222 2.924583 3.261075 3.055166 3.045204 17 C 3.055101 3.260928 2.924548 2.359254 2.704544 18 C 3.854117 3.495525 2.958367 2.928644 3.780628 19 O 3.792919 3.347870 3.348071 3.793162 4.534621 20 H 2.434417 3.462096 4.019838 3.671707 3.245266 21 H 3.671737 4.019710 3.461954 2.434329 2.569874 22 O 4.907292 4.338183 3.473028 3.441714 4.507490 23 O 3.441660 3.473292 4.338679 4.907592 5.165277 6 7 8 9 10 6 C 0.000000 7 H 2.152472 0.000000 8 H 3.001927 2.593729 0.000000 9 H 3.496856 4.213223 2.245269 0.000000 10 H 3.415790 4.909850 4.213272 2.593764 0.000000 11 H 2.183626 4.304272 4.540966 3.878516 2.516252 12 H 1.099798 2.516249 3.878565 4.540873 4.304273 13 H 3.363471 2.475546 1.798596 2.896094 4.170698 14 H 3.821105 4.170770 2.896043 1.798594 2.475526 15 C 3.780522 3.008464 3.978171 4.576363 4.498858 16 C 2.704470 2.690691 3.993704 4.361206 3.735442 17 C 3.045233 3.735372 4.361088 3.993688 2.690741 18 C 4.190095 4.498565 4.576025 3.978178 3.008738 19 O 4.534519 4.144718 4.376363 4.376619 4.145099 20 H 2.569771 2.480342 4.397800 5.049404 4.428674 21 H 3.245411 4.428734 5.049331 4.397673 2.480182 22 O 5.165208 5.629677 5.328758 4.292608 3.145081 23 O 4.507386 3.144825 4.292779 5.329275 5.630035 11 12 13 14 15 11 H 0.000000 12 H 2.483832 0.000000 13 H 4.913685 4.294735 0.000000 14 H 4.294747 4.913726 2.294721 0.000000 15 C 5.063046 4.469250 2.395066 3.311578 0.000000 16 C 3.768322 3.286934 2.930739 3.424596 1.490757 17 C 3.287050 3.768388 3.424307 2.930749 2.310343 18 C 4.469451 5.063023 3.311005 2.395049 2.278424 19 O 5.384919 5.384777 2.733788 2.734217 1.410082 20 H 3.813646 2.781043 3.585348 4.375718 2.261441 21 H 2.781224 3.813888 4.375447 3.585176 3.370613 22 O 5.089801 6.077447 4.159514 2.667008 3.406423 23 O 6.077449 5.089536 2.667369 4.160272 1.218723 16 17 18 19 20 16 C 0.000000 17 C 1.367316 0.000000 18 C 2.310341 1.490757 0.000000 19 O 2.351831 2.351832 1.410083 0.000000 20 H 1.091108 2.222475 3.370620 3.367809 0.000000 21 H 2.222474 1.091108 2.261444 3.367805 2.741778 22 O 3.515462 2.507241 1.218723 2.236813 4.557887 23 O 2.507237 3.515461 3.406425 2.236815 2.932240 21 22 23 21 H 0.000000 22 O 2.932256 0.000000 23 O 4.557871 4.440981 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040366 0.8661588 0.6685347 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 468.9689189816 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.613652056686E-01 A.U. after 13 cycles Convg = 0.3588D-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=3.96D-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=5.29D-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 -0.013592534 -0.003969351 0.008548782 2 6 -0.001289082 -0.000071327 0.001198167 3 6 -0.001289201 0.000070642 0.001198292 4 6 -0.013593319 0.003967555 0.008546957 5 6 0.000547152 0.001488459 0.000481402 6 6 0.000546920 -0.001488344 0.000482517 7 1 -0.001204940 -0.000361702 0.000862666 8 1 0.000614214 0.000118268 0.000731509 9 1 0.000614086 -0.000117883 0.000731539 10 1 -0.001205154 0.000361619 0.000862637 11 1 0.000604323 -0.000171494 -0.000514098 12 1 0.000604046 0.000171488 -0.000514012 13 1 0.000084196 0.000026489 -0.000666172 14 1 0.000084235 -0.000026727 -0.000665995 15 6 0.003448870 0.000248859 -0.001863006 16 6 0.011462942 0.001315106 -0.011683230 17 6 0.011462132 -0.001313708 -0.011680863 18 6 0.003449661 -0.000248285 -0.001863186 19 8 0.000537576 0.000000237 0.003363765 20 1 -0.000331108 -0.000105692 0.000507241 21 1 -0.000331519 0.000105793 0.000507730 22 8 -0.000611168 0.000555199 0.000712701 23 8 -0.000612329 -0.000555202 0.000714661 ------------------------------------------------------------------- Cartesian Forces: Max 0.013593319 RMS 0.004086690 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.32629 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532412 -1.382245 0.197111 2 6 0 -1.034525 -0.760865 1.450255 3 6 0 -1.034828 0.761234 1.450025 4 6 0 -1.532878 1.382034 0.196660 5 6 0 -2.362095 0.717655 -0.647454 6 6 0 -2.361860 -0.718418 -0.647212 7 1 0 -1.334598 -2.460029 0.084504 8 1 0 -1.721392 -1.121239 2.269281 9 1 0 -1.721899 1.121582 2.268892 10 1 0 -1.335411 2.459844 0.083697 11 1 0 -2.927243 1.239360 -1.433647 12 1 0 -2.926848 -1.240572 -1.433222 13 1 0 -0.012065 -1.146484 1.711613 14 1 0 -0.012543 1.147340 1.711344 15 6 0 1.375691 -1.138850 -0.235657 16 6 0 0.306604 -0.682056 -1.169884 17 6 0 0.306481 0.681921 -1.169965 18 6 0 1.375442 1.139018 -0.235742 19 8 0 2.015686 0.000173 0.294957 20 1 0 -0.193832 -1.373884 -1.848784 21 1 0 -0.194058 1.373577 -1.848964 22 8 0 1.818084 2.221119 0.107717 23 8 0 1.818609 -2.220831 0.107826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484714 0.000000 3 C 2.532170 1.522099 0.000000 4 C 2.764279 2.532168 1.484713 0.000000 5 C 2.410652 2.889437 2.482530 1.357029 0.000000 6 C 1.357030 2.482537 2.889427 2.410649 1.436073 7 H 1.101558 2.200563 3.511559 3.848811 3.418946 8 H 2.097076 1.128033 2.164775 3.255406 3.507046 9 H 3.255354 2.164776 1.128033 2.097072 3.012985 10 H 3.848808 3.511550 2.200564 1.101557 2.150322 11 H 3.387880 3.987502 3.482155 2.150002 1.099849 12 H 2.150001 3.482161 3.987490 3.387880 2.184269 13 H 2.158879 1.123581 2.180334 3.316830 3.816130 14 H 3.316882 2.180336 1.123580 2.158881 3.356926 15 C 2.950186 2.965522 3.501778 3.873181 4.193714 16 C 2.396022 2.944481 3.278178 3.084089 3.058444 17 C 3.084024 3.278030 2.944444 2.396051 2.719483 18 C 3.872950 3.501441 2.965457 2.950314 3.783680 19 O 3.809154 3.349281 3.349482 3.809397 4.535183 20 H 2.444904 3.459222 4.018476 3.684015 3.243315 21 H 3.684042 4.018343 3.459074 2.444808 2.564028 22 O 4.921184 4.339588 3.474503 3.455564 4.506061 23 O 3.455509 3.474765 4.340082 4.921483 5.165601 6 7 8 9 10 6 C 0.000000 7 H 2.150322 0.000000 8 H 3.013037 2.591374 0.000000 9 H 3.506966 4.213014 2.242820 0.000000 10 H 3.418944 4.919874 4.213065 2.591408 0.000000 11 H 2.184269 4.304275 4.553918 3.895576 2.515123 12 H 1.099849 2.515120 3.895624 4.553824 4.304277 13 H 3.356908 2.474263 1.798174 2.894514 4.172165 14 H 3.816167 4.172236 2.894462 1.798172 2.474244 15 C 3.783573 3.032109 3.983334 4.580107 4.516931 16 C 2.719413 2.725477 4.016654 4.380995 3.760215 17 C 3.058474 3.760144 4.380875 4.016635 2.725525 18 C 4.193662 4.516637 4.579769 3.983342 3.032383 19 O 4.535081 4.161885 4.372787 4.373044 4.162266 20 H 2.563933 2.493724 4.399515 5.051494 4.442427 21 H 3.243457 4.442484 5.051415 4.399379 2.493560 22 O 5.165533 5.643855 5.326501 4.290821 3.162609 23 O 4.505957 3.162352 4.290990 5.327018 5.644213 11 12 13 14 15 11 H 0.000000 12 H 2.479932 0.000000 13 H 4.907461 4.288916 0.000000 14 H 4.288929 4.907504 2.293824 0.000000 15 C 5.060268 4.467254 2.391190 3.308274 0.000000 16 C 3.770833 3.291884 2.936030 3.427831 1.491438 17 C 3.291996 3.770902 3.427540 2.936040 2.308972 18 C 4.467454 5.060248 3.307701 2.391175 2.277868 19 O 5.381097 5.380957 2.726446 2.726877 1.410149 20 H 3.804329 2.767642 3.572280 4.366228 2.262924 21 H 2.767816 3.804571 4.365952 3.572104 3.373302 22 O 5.085055 6.072247 4.154838 2.660041 3.406320 23 O 6.072246 5.084791 2.660399 4.155595 1.218540 16 17 18 19 20 16 C 0.000000 17 C 1.363977 0.000000 18 C 2.308971 1.491438 0.000000 19 O 2.352054 2.352054 1.410150 0.000000 20 H 1.090856 2.222036 3.373307 3.371295 0.000000 21 H 2.222035 1.090856 2.262926 3.371292 2.747461 22 O 3.513583 2.507299 1.218540 2.237567 4.560675 23 O 2.507295 3.513581 3.406321 2.237570 2.931819 21 22 23 21 H 0.000000 22 O 2.931833 0.000000 23 O 4.560661 4.441950 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000837 0.8623733 0.6668030 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 468.5331625597 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.639879154645E-01 A.U. after 13 cycles Convg = 0.2377D-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=2.55D-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 -0.012476031 -0.003385654 0.007952163 2 6 -0.001563362 -0.000072447 0.001480213 3 6 -0.001563542 0.000071873 0.001480410 4 6 -0.012476959 0.003384080 0.007950763 5 6 0.000358353 0.001048677 0.000265315 6 6 0.000358146 -0.001048676 0.000266118 7 1 -0.001332679 -0.000361947 0.000926004 8 1 0.000616703 0.000085408 0.000728412 9 1 0.000616577 -0.000085019 0.000728462 10 1 -0.001332882 0.000361830 0.000925950 11 1 0.000504433 -0.000135300 -0.000425432 12 1 0.000504211 0.000135292 -0.000425365 13 1 0.000062271 0.000047033 -0.000665679 14 1 0.000062321 -0.000047261 -0.000665512 15 6 0.003751338 0.000238661 -0.002325340 16 6 0.010594013 0.000885683 -0.010706204 17 6 0.010593364 -0.000884276 -0.010704335 18 6 0.003751971 -0.000238130 -0.002325307 19 8 0.000368450 0.000000129 0.003338472 20 1 -0.000139637 -0.000076231 0.000304235 21 1 -0.000139957 0.000076342 0.000304647 22 8 -0.000557973 0.000520340 0.000794975 23 8 -0.000559129 -0.000520408 0.000797034 ------------------------------------------------------------------- Cartesian Forces: Max 0.012476959 RMS 0.003787842 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.59155 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547689 -1.386150 0.206781 2 6 0 -1.036645 -0.760914 1.452250 3 6 0 -1.036948 0.761281 1.452020 4 6 0 -1.548156 1.385938 0.206328 5 6 0 -2.361657 0.718922 -0.647157 6 6 0 -2.361422 -0.719685 -0.646914 7 1 0 -1.355265 -2.465369 0.098693 8 1 0 -1.712685 -1.120425 2.280631 9 1 0 -1.713194 1.120774 2.280243 10 1 0 -1.356081 2.465182 0.097885 11 1 0 -2.920538 1.237738 -1.439789 12 1 0 -2.920146 -1.238950 -1.439363 13 1 0 -0.010809 -1.145773 1.701861 14 1 0 -0.011286 1.146627 1.701594 15 6 0 1.380574 -1.138569 -0.238820 16 6 0 0.319625 -0.680808 -1.182812 17 6 0 0.319501 0.680674 -1.182891 18 6 0 1.380325 1.138737 -0.238906 19 8 0 2.015982 0.000173 0.298075 20 1 0 -0.195819 -1.376113 -1.846447 21 1 0 -0.196050 1.375808 -1.846622 22 8 0 1.817606 2.221599 0.108499 23 8 0 1.818129 -2.221311 0.108610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484345 0.000000 3 C 2.534352 1.522195 0.000000 4 C 2.772088 2.534351 1.484344 0.000000 5 C 2.413106 2.890169 2.482578 1.354670 0.000000 6 C 1.354671 2.482584 2.890159 2.413104 1.438607 7 H 1.101555 2.199728 3.513416 3.857636 3.421816 8 H 2.097305 1.128049 2.164263 3.257554 3.517997 9 H 3.257500 2.164264 1.128050 2.097301 3.025170 10 H 3.857633 3.513409 2.199729 1.101554 2.148417 11 H 3.388318 3.988427 3.483889 2.148278 1.099902 12 H 2.148278 3.483895 3.988416 3.388317 2.184666 13 H 2.157556 1.123727 2.179963 3.318074 3.810703 14 H 3.318126 2.179964 1.123726 2.157558 3.350194 15 C 2.972302 2.974103 3.508958 3.892139 4.197773 16 C 2.432147 2.964699 3.295793 3.112837 3.071717 17 C 3.112772 3.295645 2.964660 2.432173 2.734425 18 C 3.891910 3.508621 2.974040 2.972430 3.787524 19 O 3.824915 3.351105 3.351307 3.825158 4.535833 20 H 2.458332 3.459315 4.019433 3.697516 3.243196 21 H 3.697540 4.019295 3.459161 2.458230 2.561263 22 O 4.934645 4.341405 3.476500 3.469330 4.505029 23 O 3.469274 3.476760 4.341897 4.934943 5.165923 6 7 8 9 10 6 C 0.000000 7 H 2.148417 0.000000 8 H 3.025223 2.587948 0.000000 9 H 3.517916 4.212801 2.241199 0.000000 10 H 3.421815 4.930552 4.212853 2.587982 0.000000 11 H 2.184666 4.304650 4.567425 3.912799 2.513680 12 H 1.099902 2.513677 3.912846 4.567330 4.304652 13 H 3.350176 2.473670 1.797777 2.893074 4.173907 14 H 3.810741 4.173977 2.893020 1.797775 2.473650 15 C 3.787418 3.059269 3.989513 4.584944 4.537585 16 C 2.734357 2.762639 4.039677 4.401227 3.787536 17 C 3.071746 3.787465 4.401105 4.039657 2.762685 18 C 4.197722 4.537291 4.584604 3.989523 3.059543 19 O 4.535732 4.181382 4.369122 4.369381 4.181764 20 H 2.561174 2.512840 4.404433 5.056327 4.458944 21 H 3.243335 4.458999 5.056242 4.404291 2.512671 22 O 5.165856 5.659936 5.324494 4.288920 3.183038 23 O 4.504924 3.182781 4.289088 5.325013 5.660296 11 12 13 14 15 11 H 0.000000 12 H 2.476688 0.000000 13 H 4.900777 4.282548 0.000000 14 H 4.282562 4.900822 2.292400 0.000000 15 C 5.058530 4.466270 2.387937 3.305239 0.000000 16 C 3.774323 3.297493 2.940530 3.430571 1.492072 17 C 3.297601 3.774394 3.430278 2.940541 2.307984 18 C 4.466469 5.058512 3.304666 2.387924 2.277306 19 O 5.377822 5.377683 2.718766 2.719198 1.410225 20 H 3.797589 2.757986 3.560586 4.357392 2.264046 21 H 2.758154 3.797831 4.357111 3.560407 3.375331 22 O 5.080865 6.067748 4.149831 2.652991 3.406223 23 O 6.067745 5.080601 2.653345 4.150586 1.218398 16 17 18 19 20 16 C 0.000000 17 C 1.361482 0.000000 18 C 2.307984 1.492072 0.000000 19 O 2.352528 2.352528 1.410225 0.000000 20 H 1.090661 2.221764 3.375336 3.374196 0.000000 21 H 2.221763 1.090661 2.264048 3.374193 2.751921 22 O 3.512179 2.507280 1.218398 2.238309 4.562809 23 O 2.507277 3.512176 3.406224 2.238311 2.931313 21 22 23 21 H 0.000000 22 O 2.931326 0.000000 23 O 4.562797 4.442910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960764 0.8583803 0.6650046 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 468.0751734032 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.664120423208E-01 A.U. after 12 cycles Convg = 0.9501D-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=7.44D-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 -0.011280060 -0.002768586 0.007248104 2 6 -0.001765019 -0.000063879 0.001667842 3 6 -0.001765250 0.000063403 0.001668114 4 6 -0.011281012 0.002767190 0.007247087 5 6 0.000231428 0.000729858 0.000110131 6 6 0.000231264 -0.000729931 0.000110673 7 1 -0.001381541 -0.000331476 0.000941805 8 1 0.000585078 0.000053639 0.000688874 9 1 0.000584956 -0.000053269 0.000688938 10 1 -0.001381722 0.000331338 0.000941741 11 1 0.000404985 -0.000100594 -0.000338501 12 1 0.000404811 0.000100588 -0.000338451 13 1 0.000031937 0.000060647 -0.000633843 14 1 0.000031993 -0.000060858 -0.000633690 15 6 0.003862995 0.000206221 -0.002591271 16 6 0.009638280 0.000603513 -0.009602590 17 6 0.009637739 -0.000602118 -0.009601101 18 6 0.003863498 -0.000205725 -0.002591139 19 8 0.000235822 0.000000040 0.003113279 20 1 0.000008715 -0.000050486 0.000138597 21 1 0.000008460 0.000050602 0.000138950 22 8 -0.000453096 0.000453130 0.000812178 23 8 -0.000454259 -0.000453247 0.000814273 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281012 RMS 0.003453459 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.85683 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562745 -1.389600 0.216402 2 6 0 -1.039213 -0.760948 1.454634 3 6 0 -1.039516 0.761315 1.454405 4 6 0 -1.563213 1.389385 0.215948 5 6 0 -2.361357 0.719890 -0.647039 6 6 0 -2.361122 -0.720653 -0.646796 7 1 0 -1.378145 -2.470777 0.114178 8 1 0 -1.703906 -1.120015 2.292280 9 1 0 -1.704417 1.120369 2.291893 10 1 0 -1.378964 2.470588 0.113369 11 1 0 -2.914699 1.236447 -1.445082 12 1 0 -2.914310 -1.237660 -1.444656 13 1 0 -0.009904 -1.144862 1.691884 14 1 0 -0.010381 1.145713 1.691620 15 6 0 1.385961 -1.138305 -0.242531 16 6 0 0.332539 -0.679847 -1.195464 17 6 0 0.332414 0.679716 -1.195540 18 6 0 1.385713 1.138474 -0.242616 19 8 0 2.016203 0.000173 0.301179 20 1 0 -0.195637 -1.377802 -1.845939 21 1 0 -0.195873 1.377499 -1.846110 22 8 0 1.817216 2.222052 0.109346 23 8 0 1.817738 -2.221764 0.109460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484085 0.000000 3 C 2.536307 1.522263 0.000000 4 C 2.778985 2.536307 1.484084 0.000000 5 C 2.415214 2.891016 2.482951 1.352777 0.000000 6 C 1.352777 2.482957 2.891006 2.415212 1.440543 7 H 1.101576 2.198911 3.515294 3.865936 3.424399 8 H 2.098064 1.128006 2.163990 3.260067 3.529460 9 H 3.260012 2.163990 1.128006 2.098060 3.037972 10 H 3.865933 3.515288 2.198912 1.101576 2.146686 11 H 3.388869 3.989410 3.485554 2.146841 1.099951 12 H 2.146841 3.485559 3.989399 3.388869 2.184937 13 H 2.155982 1.123901 2.179452 3.318669 3.804890 14 H 3.318721 2.179452 1.123900 2.155985 3.343312 15 C 2.994768 2.983996 3.517255 3.911144 4.202250 16 C 2.467633 2.985180 3.313803 3.141287 3.084981 17 C 3.141222 3.313653 2.985140 2.467657 2.749340 18 C 3.910915 3.516920 2.983934 2.994895 3.792004 19 O 3.840250 3.353406 3.353608 3.840494 4.536533 20 H 2.474343 3.462068 4.022465 3.712003 3.244690 21 H 3.712025 4.022324 3.461909 2.474235 2.561160 22 O 4.947689 4.343648 3.479060 3.483102 4.504340 23 O 3.483045 3.479317 4.344139 4.947987 5.166281 6 7 8 9 10 6 C 0.000000 7 H 2.146685 0.000000 8 H 3.038024 2.583565 0.000000 9 H 3.529379 4.212508 2.240384 0.000000 10 H 3.424398 4.941365 4.212561 2.583597 0.000000 11 H 2.184937 4.305323 4.581137 3.929789 2.512043 12 H 1.099951 2.512039 3.929836 4.581041 4.305326 13 H 3.343292 2.473719 1.797424 2.891826 4.175825 14 H 3.804930 4.175895 2.891771 1.797422 2.473699 15 C 3.791898 3.089175 3.996608 4.590789 4.560217 16 C 2.749275 2.801612 4.062661 4.421722 3.816743 17 C 3.085010 3.816671 4.421597 4.062640 2.801657 18 C 4.202200 4.559923 4.590448 3.996619 3.089448 19 O 4.536432 4.202637 4.365606 4.365866 4.203020 20 H 2.561077 2.536726 4.412051 5.063490 4.477640 21 H 3.244827 4.477692 5.063399 4.411902 2.536553 22 O 5.166215 5.677411 5.322867 4.287087 3.205831 23 O 4.504235 3.205573 4.287252 5.323387 5.677771 11 12 13 14 15 11 H 0.000000 12 H 2.474107 0.000000 13 H 4.893775 4.275753 0.000000 14 H 4.275769 4.893822 2.290575 0.000000 15 C 5.057791 4.466240 2.385465 3.302642 0.000000 16 C 3.778763 3.303828 2.944535 3.433004 1.492636 17 C 3.303932 3.778836 3.432709 2.944547 2.307246 18 C 4.466438 5.057776 3.302069 2.385456 2.276778 19 O 5.375091 5.374953 2.711140 2.711573 1.410304 20 H 3.793189 2.751699 3.550346 4.349342 2.264891 21 H 2.751861 3.793431 4.349057 3.550164 3.376823 22 O 5.077272 6.063981 4.144745 2.646169 3.406141 23 O 6.063975 5.077008 2.646519 4.145498 1.218283 16 17 18 19 20 16 C 0.000000 17 C 1.359563 0.000000 18 C 2.307246 1.492636 0.000000 19 O 2.353103 2.353102 1.410304 0.000000 20 H 1.090518 2.221539 3.376827 3.376562 0.000000 21 H 2.221539 1.090518 2.264892 3.376560 2.755302 22 O 3.511099 2.507223 1.218284 2.239005 4.564392 23 O 2.507220 3.511096 3.406142 2.239007 2.930792 21 22 23 21 H 0.000000 22 O 2.930803 0.000000 23 O 4.564382 4.443817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1920774 0.8542059 0.6631484 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 467.6010985327 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.686259845295E-01 A.U. after 12 cycles Convg = 0.8077D-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=1.89D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.70D-05 Max=3.42D-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 -0.010139509 -0.002208136 0.006545877 2 6 -0.001907373 -0.000051288 0.001771757 3 6 -0.001907644 0.000050894 0.001772094 4 6 -0.010140428 0.002206882 0.006545176 5 6 0.000144066 0.000511087 0.000012658 6 6 0.000143953 -0.000511204 0.000013002 7 1 -0.001367106 -0.000283152 0.000920959 8 1 0.000530617 0.000029036 0.000629999 9 1 0.000530503 -0.000028701 0.000630072 10 1 -0.001367255 0.000283003 0.000920894 11 1 0.000318377 -0.000071323 -0.000263902 12 1 0.000318244 0.000071319 -0.000263868 13 1 -0.000002087 0.000066737 -0.000581800 14 1 -0.000002031 -0.000066929 -0.000581663 15 6 0.003817726 0.000163928 -0.002673328 16 6 0.008718396 0.000422207 -0.008530634 17 6 0.008717931 -0.000420847 -0.008529417 18 6 0.003818129 -0.000163479 -0.002673167 19 8 0.000166311 -0.000000013 0.002753026 20 1 0.000113481 -0.000030018 0.000015265 21 1 0.000113272 0.000030134 0.000015573 22 8 -0.000308195 0.000372036 0.000774678 23 8 -0.000309378 -0.000372172 0.000776748 ------------------------------------------------------------------- Cartesian Forces: Max 0.010140428 RMS 0.003125133 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12213 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577629 -1.392602 0.225971 2 6 0 -1.042235 -0.760964 1.457368 3 6 0 -1.042539 0.761331 1.457139 4 6 0 -1.578098 1.392386 0.225516 5 6 0 -2.361168 0.720639 -0.647047 6 6 0 -2.360934 -0.721402 -0.646803 7 1 0 -1.402631 -2.476038 0.130607 8 1 0 -1.695362 -1.119934 2.303991 9 1 0 -1.695875 1.120294 2.303604 10 1 0 -1.403453 2.475847 0.129796 11 1 0 -2.909650 1.235457 -1.449616 12 1 0 -2.909262 -1.236670 -1.449188 13 1 0 -0.009489 -1.143828 1.681945 14 1 0 -0.009965 1.144675 1.681683 15 6 0 1.391729 -1.138071 -0.246635 16 6 0 0.345389 -0.679084 -1.207844 17 6 0 0.345263 0.678954 -1.207918 18 6 0 1.391482 1.138241 -0.246720 19 8 0 2.016409 0.000173 0.304139 20 1 0 -0.193623 -1.379032 -1.847024 21 1 0 -0.193862 1.378732 -1.847190 22 8 0 1.816973 2.222462 0.110214 23 8 0 1.817493 -2.222174 0.110330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483898 0.000000 3 C 2.538016 1.522295 0.000000 4 C 2.784989 2.538016 1.483897 0.000000 5 C 2.416999 2.891936 2.483553 1.351225 0.000000 6 C 1.351225 2.483559 2.891926 2.416997 1.442042 7 H 1.101613 2.198103 3.517089 3.873565 3.426702 8 H 2.099137 1.127920 2.163906 3.262753 3.541133 9 H 3.262697 2.163907 1.127921 2.099132 3.051012 10 H 3.873563 3.517083 2.198105 1.101613 2.145101 11 H 3.389479 3.990425 3.487137 2.145629 1.099994 12 H 2.145628 3.487141 3.990414 3.389479 2.185154 13 H 2.154254 1.124092 2.178843 3.318750 3.798794 14 H 3.318802 2.178844 1.124092 2.154257 3.336307 15 C 3.017487 2.994999 3.526505 3.930142 4.207062 16 C 2.502584 3.005920 3.332157 3.169434 3.098253 17 C 3.169369 3.332007 3.005880 2.502606 2.764252 18 C 3.929914 3.526169 2.994938 3.017615 3.796977 19 O 3.855262 3.356273 3.356476 3.855505 4.537291 20 H 2.492582 3.467154 4.027320 3.727325 3.247587 21 H 3.727344 4.027175 3.466991 2.492469 2.563327 22 O 4.960384 4.346346 3.482229 3.496974 4.503974 23 O 3.496915 3.482484 4.346836 4.960681 5.166719 6 7 8 9 10 6 C 0.000000 7 H 2.145101 0.000000 8 H 3.051064 2.578431 0.000000 9 H 3.541052 4.212068 2.240228 0.000000 10 H 3.426701 4.951885 4.212122 2.578464 0.000000 11 H 2.185154 4.306206 4.594771 3.946286 2.510327 12 H 1.099994 2.510324 3.946331 4.594675 4.306209 13 H 3.336286 2.474324 1.797131 2.890780 4.177840 14 H 3.798835 4.177909 2.890724 1.797129 2.474304 15 C 3.796871 3.121044 4.004517 4.597525 4.584228 16 C 2.764189 2.841842 4.085583 4.442385 3.847248 17 C 3.098282 3.847176 4.442258 4.085562 2.841885 18 C 4.207013 4.583935 4.597182 4.004528 3.121316 19 O 4.537190 4.225112 4.362487 4.362750 4.225495 20 H 2.563249 2.564400 4.421909 5.072584 4.497955 21 H 3.247721 4.498006 5.072487 4.421755 2.564224 22 O 5.166654 5.695803 5.321726 4.285538 3.230438 23 O 4.503867 3.230180 4.285702 5.322247 5.696163 11 12 13 14 15 11 H 0.000000 12 H 2.472127 0.000000 13 H 4.886574 4.268642 0.000000 14 H 4.268659 4.886623 2.288503 0.000000 15 C 5.057930 4.467033 2.383877 3.300619 0.000000 16 C 3.784071 3.310876 2.948356 3.435366 1.493124 17 C 3.310977 3.784146 3.435069 2.948369 2.306673 18 C 4.467230 5.057917 3.300046 2.383869 2.276312 19 O 5.372861 5.372725 2.703951 2.704386 1.410382 20 H 3.790817 2.748315 3.541589 4.342189 2.265535 21 H 2.748471 3.791059 4.341900 3.541404 3.377895 22 O 5.074269 6.060910 4.139832 2.639856 3.406077 23 O 6.060902 5.074006 2.640203 4.140584 1.218187 16 17 18 19 20 16 C 0.000000 17 C 1.358038 0.000000 18 C 2.306673 1.493124 0.000000 19 O 2.353676 2.353676 1.410382 0.000000 20 H 1.090419 2.221298 3.377898 3.378454 0.000000 21 H 2.221297 1.090418 2.265536 3.378452 2.757764 22 O 3.510243 2.507153 1.218187 2.239632 4.565527 23 O 2.507150 3.510241 3.406077 2.239634 2.930309 21 22 23 21 H 0.000000 22 O 2.930319 0.000000 23 O 4.565519 4.444637 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881259 0.8498659 0.6612352 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 467.1147765458 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.706360001340E-01 A.U. after 12 cycles Convg = 0.6802D-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=3.29D-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 -0.009107116 -0.001739772 0.005892323 2 6 -0.002008463 -0.000039379 0.001812282 3 6 -0.002008750 0.000039039 0.001812655 4 6 -0.009107951 0.001738631 0.005891849 5 6 0.000078161 0.000364450 -0.000034391 6 6 0.000078106 -0.000364590 -0.000034207 7 1 -0.001308995 -0.000228696 0.000875018 8 1 0.000464069 0.000012921 0.000564736 9 1 0.000463963 -0.000012627 0.000564811 10 1 -0.001309117 0.000228547 0.000874960 11 1 0.000249425 -0.000048997 -0.000204789 12 1 0.000249328 0.000048996 -0.000204769 13 1 -0.000035955 0.000066750 -0.000519567 14 1 -0.000035904 -0.000066924 -0.000519443 15 6 0.003660097 0.000121265 -0.002614272 16 6 0.007882907 0.000303595 -0.007560141 17 6 0.007882473 -0.000302294 -0.007559111 18 6 0.003660435 -0.000120861 -0.002614105 19 8 0.000164077 -0.000000042 0.002322493 20 1 0.000184251 -0.000014742 -0.000072589 21 1 0.000184077 0.000014854 -0.000072319 22 8 -0.000138956 0.000289650 0.000698284 23 8 -0.000140162 -0.000289776 0.000700293 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107951 RMS 0.002821054 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 = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38745 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592388 -1.395199 0.235494 2 6 0 -1.045726 -0.760963 1.460418 3 6 0 -1.046031 0.761329 1.460190 4 6 0 -1.592858 1.394980 0.235039 5 6 0 -2.361084 0.721229 -0.647121 6 6 0 -2.360849 -0.721992 -0.646877 7 1 0 -1.428183 -2.481003 0.147652 8 1 0 -1.687309 -1.120087 2.315608 9 1 0 -1.687824 1.120453 2.315223 10 1 0 -1.429007 2.480809 0.146840 11 1 0 -2.905257 1.234715 -1.453516 12 1 0 -2.904871 -1.235928 -1.453088 13 1 0 -0.009673 -1.142739 1.672253 14 1 0 -0.010149 1.143584 1.671993 15 6 0 1.397764 -1.137875 -0.250986 16 6 0 0.358219 -0.678461 -1.219980 17 6 0 0.358093 0.678334 -1.220054 18 6 0 1.397517 1.138045 -0.251071 19 8 0 2.016674 0.000173 0.306843 20 1 0 -0.190032 -1.379880 -1.849507 21 1 0 -0.190275 1.379582 -1.849668 22 8 0 1.816929 2.222817 0.111059 23 8 0 1.817448 -2.222530 0.111178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483756 0.000000 3 C 2.539488 1.522293 0.000000 4 C 2.790179 2.539488 1.483755 0.000000 5 C 2.418505 2.892884 2.484297 1.349932 0.000000 6 C 1.349933 2.484302 2.892874 2.418503 1.443222 7 H 1.101658 2.197308 3.518737 3.880464 3.428740 8 H 2.100374 1.127807 2.163956 3.265464 3.552771 9 H 3.265407 2.163957 1.127808 2.100369 3.064007 10 H 3.880462 3.518732 2.197309 1.101658 2.143656 11 H 3.390107 3.991440 3.488624 2.144596 1.100030 12 H 2.144595 3.488628 3.991430 3.390107 2.185349 13 H 2.152440 1.124292 2.178184 3.318446 3.792493 14 H 3.318498 2.178184 1.124291 2.152443 3.329200 15 C 3.040376 3.006927 3.536556 3.949101 4.212140 16 C 2.537122 3.026946 3.350855 3.197334 3.111577 17 C 3.197269 3.350703 3.026905 2.537142 2.779211 18 C 3.948873 3.536221 3.006867 3.040503 3.802324 19 O 3.870075 3.359815 3.360019 3.870319 4.538142 20 H 2.512780 3.474316 4.033808 3.743408 3.251747 21 H 3.743424 4.033658 3.474149 2.512663 2.567481 22 O 4.972822 4.349541 3.486063 3.511030 4.503931 23 O 3.510970 3.486315 4.350030 4.973119 5.167288 6 7 8 9 10 6 C 0.000000 7 H 2.143656 0.000000 8 H 3.064058 2.572794 0.000000 9 H 3.552689 4.211444 2.240540 0.000000 10 H 3.428739 4.961812 4.211499 2.572827 0.000000 11 H 2.185349 4.307208 4.608122 3.962145 2.508626 12 H 1.100030 2.508623 3.962190 4.608026 4.307212 13 H 3.329177 2.475384 1.796908 2.889920 4.179892 14 H 3.792536 4.179960 2.889864 1.796907 2.475363 15 C 3.802218 3.154185 4.013153 4.605033 4.609096 16 C 2.779150 2.882848 4.108480 4.463188 3.878577 17 C 3.111606 3.878506 4.463058 4.108458 2.882888 18 C 4.212092 4.608803 4.604688 4.013166 3.154454 19 O 4.538041 4.248366 4.360001 4.360267 4.248749 20 H 2.567408 2.595021 4.433679 5.083308 4.519445 21 H 3.251879 4.519493 5.083205 4.433521 2.594841 22 O 5.167224 5.714719 5.321158 4.284488 3.256369 23 O 4.503824 3.256111 4.284649 5.321680 5.715079 11 12 13 14 15 11 H 0.000000 12 H 2.470642 0.000000 13 H 4.879255 4.261292 0.000000 14 H 4.261311 4.879306 2.286323 0.000000 15 C 5.058779 4.468482 2.383223 3.299261 0.000000 16 C 3.790127 3.318564 2.952273 3.437885 1.493540 17 C 3.318662 3.790203 3.437586 2.952286 2.306213 18 C 4.468678 5.058768 3.298687 2.383218 2.275920 19 O 5.371067 5.370932 2.697532 2.697969 1.410453 20 H 3.790167 2.747403 3.534340 4.336034 2.266038 21 H 2.747553 3.790409 4.335741 3.534153 3.378645 22 O 5.071813 6.058454 4.135308 2.634288 3.406028 23 O 6.058445 5.071549 2.634630 4.136058 1.218103 16 17 18 19 20 16 C 0.000000 17 C 1.356795 0.000000 18 C 2.306213 1.493541 0.000000 19 O 2.354189 2.354188 1.410452 0.000000 20 H 1.090354 2.221013 3.378647 3.379932 0.000000 21 H 2.221012 1.090354 2.266040 3.379930 2.759462 22 O 3.509547 2.507088 1.218103 2.240173 4.566305 23 O 2.507086 3.509544 3.406028 2.240175 2.929901 21 22 23 21 H 0.000000 22 O 2.929908 0.000000 23 O 4.566298 4.445347 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842433 0.8453679 0.6592607 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 466.6181514818 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.724564977448E-01 A.U. after 12 cycles Convg = 0.4654D-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=3.19D-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 -0.008193368 -0.001366202 0.005301339 2 6 -0.002083405 -0.000030496 0.001810145 3 6 -0.002083697 0.000030190 0.001810528 4 6 -0.008194099 0.001365156 0.005301020 5 6 0.000022489 0.000266615 -0.000040661 6 6 0.000022488 -0.000266762 -0.000040596 7 1 -0.001225194 -0.000176239 0.000814198 8 1 0.000393803 0.000003701 0.000501015 9 1 0.000393706 -0.000003448 0.000501089 10 1 -0.001225289 0.000176096 0.000814150 11 1 0.000197668 -0.000033305 -0.000159988 12 1 0.000197599 0.000033307 -0.000159980 13 1 -0.000067111 0.000062977 -0.000454738 14 1 -0.000067066 -0.000063133 -0.000454627 15 6 0.003434765 0.000084020 -0.002465002 16 6 0.007142954 0.000223242 -0.006710237 17 6 0.007142546 -0.000222014 -0.006709335 18 6 0.003435034 -0.000083644 -0.002464853 19 8 0.000217567 -0.000000062 0.001875896 20 1 0.000231728 -0.000004062 -0.000134807 21 1 0.000231578 0.000004168 -0.000134567 22 8 0.000038269 0.000213234 0.000599046 23 8 0.000037034 -0.000213335 0.000600965 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194099 RMS 0.002547592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65278 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607056 -1.397441 0.244973 2 6 0 -1.049710 -0.760950 1.463757 3 6 0 -1.050015 0.761315 1.463530 4 6 0 -1.607528 1.397221 0.244517 5 6 0 -2.361108 0.721701 -0.647204 6 6 0 -2.360873 -0.722464 -0.646960 7 1 0 -1.454356 -2.485579 0.165031 8 1 0 -1.679940 -1.120391 2.327044 9 1 0 -1.680458 1.120762 2.326660 10 1 0 -1.455182 2.485382 0.164217 11 1 0 -2.901376 1.234160 -1.456911 12 1 0 -2.900991 -1.235373 -1.456483 13 1 0 -0.010539 -1.141646 1.662964 14 1 0 -0.011014 1.142488 1.662707 15 6 0 1.403968 -1.137716 -0.255463 16 6 0 0.371069 -0.677942 -1.231909 17 6 0 0.370942 0.677817 -1.231980 18 6 0 1.403721 1.137887 -0.255547 19 8 0 2.017072 0.000173 0.309211 20 1 0 -0.185030 -1.380415 -1.853258 21 1 0 -0.185277 1.380120 -1.853414 22 8 0 1.817128 2.223111 0.111845 23 8 0 1.817646 -2.222824 0.111966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483641 0.000000 3 C 2.540749 1.522265 0.000000 4 C 2.794662 2.540750 1.483641 0.000000 5 C 2.419780 2.893817 2.485103 1.348843 0.000000 6 C 1.348843 2.485108 2.893808 2.419778 1.444165 7 H 1.101705 2.196537 3.520215 3.886633 3.430535 8 H 2.101688 1.127676 2.164089 3.268108 3.564189 9 H 3.268051 2.164089 1.127676 2.101683 3.076753 10 H 3.886631 3.520211 2.196538 1.101704 2.142354 11 H 3.390722 3.992422 3.490000 2.143709 1.100059 12 H 2.143709 3.490004 3.992412 3.390722 2.185530 13 H 2.150581 1.124495 2.177509 3.317862 3.786042 14 H 3.317915 2.177509 1.124494 2.150583 3.322001 15 C 3.063357 3.019637 3.547293 3.967996 4.217427 16 C 2.571349 3.048298 3.369916 3.225055 3.125007 17 C 3.224990 3.369763 3.048256 2.571367 2.794277 18 C 3.967769 3.546959 3.019578 3.063485 3.807958 19 O 3.884811 3.364140 3.364344 3.885055 4.539140 20 H 2.534763 3.483389 4.041818 3.760242 3.257111 21 H 3.760256 4.041664 3.483218 2.534641 2.573460 22 O 4.985094 4.353280 3.490617 3.525332 4.504226 23 O 3.525270 3.490866 4.353767 4.985389 5.168031 6 7 8 9 10 6 C 0.000000 7 H 2.142354 0.000000 8 H 3.076803 2.566891 0.000000 9 H 3.564108 4.210637 2.241153 0.000000 10 H 3.430535 4.970962 4.210693 2.566924 0.000000 11 H 2.185530 4.308251 4.621054 3.977300 2.507009 12 H 1.100059 2.507006 3.977345 4.620958 4.308254 13 H 3.321977 2.476806 1.796762 2.889223 4.181933 14 H 3.786086 4.182002 2.889166 1.796761 2.476783 15 C 3.807851 3.188034 4.022453 4.613216 4.634405 16 C 2.794218 2.924238 4.131410 4.484140 3.910368 17 C 3.125036 3.910298 4.484008 4.131388 2.924276 18 C 4.217379 4.634113 4.612870 4.022468 3.188302 19 O 4.539039 4.272068 4.358349 4.358617 4.272450 20 H 2.573392 2.627940 4.447167 5.095479 4.541793 21 H 3.257240 4.541840 5.095371 4.447005 2.627756 22 O 5.167969 5.733864 5.321240 4.284120 3.283221 23 O 4.504117 3.282964 4.284278 5.321763 5.734224 11 12 13 14 15 11 H 0.000000 12 H 2.469533 0.000000 13 H 4.871860 4.253757 0.000000 14 H 4.253777 4.871913 2.284134 0.000000 15 C 5.060164 4.470420 2.383528 3.298617 0.000000 16 C 3.796796 3.326791 2.956507 3.440748 1.493894 17 C 3.326887 3.796873 3.440447 2.956522 2.305838 18 C 4.470616 5.060154 3.298043 2.383525 2.275604 19 O 5.369641 5.369506 2.692137 2.692575 1.410513 20 H 3.790993 2.748620 3.528637 4.330973 2.266443 21 H 2.748766 3.791235 4.330676 3.528447 3.379149 22 O 5.069843 6.056519 4.131335 2.629643 3.405991 23 O 6.056507 5.069579 2.629981 4.132083 1.218028 16 17 18 19 20 16 C 0.000000 17 C 1.355759 0.000000 18 C 2.305838 1.493894 0.000000 19 O 2.354616 2.354615 1.410512 0.000000 20 H 1.090316 2.220678 3.379151 3.381057 0.000000 21 H 2.220678 1.090316 2.266445 3.381056 2.760535 22 O 3.508970 2.507041 1.218028 2.240621 4.566801 23 O 2.507039 3.508968 3.405991 2.240623 2.929585 21 22 23 21 H 0.000000 22 O 2.929591 0.000000 23 O 4.566795 4.445935 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804398 0.8407156 0.6572180 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 466.1119783503 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.741052453024E-01 A.U. after 12 cycles Convg = 0.4904D-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 -0.007390315 -0.001074868 0.004772517 2 6 -0.002141377 -0.000024928 0.001782096 3 6 -0.002141657 0.000024636 0.001782469 4 6 -0.007390938 0.001073902 0.004772301 5 6 -0.000029052 0.000200864 -0.000017075 6 6 -0.000029016 -0.000201009 -0.000017084 7 1 -0.001129458 -0.000130109 0.000746478 8 1 0.000325363 -0.000001051 0.000442763 9 1 0.000325275 0.000001267 0.000442833 10 1 -0.001129531 0.000129974 0.000746440 11 1 0.000159924 -0.000022959 -0.000126534 12 1 0.000159879 0.000022963 -0.000126537 13 1 -0.000094181 0.000057520 -0.000392161 14 1 -0.000094141 -0.000057662 -0.000392062 15 6 0.003179248 0.000054653 -0.002270413 16 6 0.006493853 0.000166851 -0.005976251 17 6 0.006493445 -0.000165708 -0.005975438 18 6 0.003179470 -0.000054310 -0.002270284 19 8 0.000307721 -0.000000058 0.001452371 20 1 0.000264092 0.000002775 -0.000179614 21 1 0.000263960 -0.000002677 -0.000179398 22 8 0.000209348 0.000146446 0.000490390 23 8 0.000208087 -0.000146512 0.000492192 ------------------------------------------------------------------- Cartesian Forces: Max 0.007390938 RMS 0.002305621 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 = 2.91811 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621650 -1.399381 0.254401 2 6 0 -1.054212 -0.760929 1.467368 3 6 0 -1.054517 0.761294 1.467142 4 6 0 -1.622123 1.399159 0.253944 5 6 0 -2.361254 0.722083 -0.647242 6 6 0 -2.361019 -0.722848 -0.646998 7 1 0 -1.480797 -2.489722 0.182508 8 1 0 -1.673398 -1.120786 2.338253 9 1 0 -1.673917 1.121162 2.337871 10 1 0 -1.481625 2.489522 0.181693 11 1 0 -2.897881 1.233738 -1.459906 12 1 0 -2.897497 -1.234951 -1.459478 13 1 0 -0.012139 -1.140574 1.654189 14 1 0 -0.012613 1.141413 1.653934 15 6 0 1.410270 -1.137592 -0.259976 16 6 0 0.383963 -0.677503 -1.243657 17 6 0 0.383836 0.677380 -1.243727 18 6 0 1.410024 1.137764 -0.260060 19 8 0 2.017666 0.000173 0.311198 20 1 0 -0.178714 -1.380698 -1.858200 21 1 0 -0.178965 1.380406 -1.858352 22 8 0 1.817603 2.223340 0.112542 23 8 0 1.818118 -2.223053 0.112666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483542 0.000000 3 C 2.541829 1.522222 0.000000 4 C 2.798539 2.541830 1.483542 0.000000 5 C 2.420864 2.894696 2.485904 1.347918 0.000000 6 C 1.347918 2.485909 2.894687 2.420863 1.444931 7 H 1.101750 2.195807 3.521520 3.892103 3.432111 8 H 2.103030 1.127532 2.164271 3.270641 3.575262 9 H 3.270583 2.164272 1.127533 2.103025 3.089109 10 H 3.892102 3.521515 2.195808 1.101749 2.141196 11 H 3.391302 3.993338 3.491247 2.142943 1.100083 12 H 2.142943 3.491250 3.993329 3.391302 2.185696 13 H 2.148701 1.124699 2.176842 3.317074 3.779474 14 H 3.317126 2.176841 1.124698 2.148704 3.314719 15 C 3.086366 3.033029 3.558635 3.986807 4.222885 16 C 2.605335 3.070011 3.389365 3.252648 3.138594 17 C 3.252583 3.389211 3.069969 2.605351 2.809503 18 C 3.986580 3.558300 3.032972 3.086494 3.813822 19 O 3.899564 3.369338 3.369543 3.899808 4.540341 20 H 2.558416 3.494284 4.051304 3.777855 3.263677 21 H 3.777867 4.051146 3.494109 2.558291 2.581193 22 O 4.997268 4.357606 3.495939 3.539913 4.504873 23 O 3.539849 3.496184 4.358091 4.997563 5.168988 6 7 8 9 10 6 C 0.000000 7 H 2.141195 0.000000 8 H 3.089159 2.560922 0.000000 9 H 3.575181 4.209675 2.241948 0.000000 10 H 3.432110 4.979244 4.209733 2.560954 0.000000 11 H 2.185696 4.309270 4.633482 3.991725 2.505519 12 H 1.100083 2.505516 3.991769 4.633387 4.309273 13 H 3.314694 2.478508 1.796696 2.888664 4.183925 14 H 3.779520 4.183993 2.888606 1.796695 2.478485 15 C 3.813715 3.222160 4.032380 4.622012 4.659837 16 C 2.809446 2.965706 4.154433 4.505265 3.942346 17 C 3.138622 3.942276 4.505130 4.154411 2.965741 18 C 4.222838 4.659546 4.621663 4.032396 3.222426 19 O 4.540240 4.295972 4.357689 4.357959 4.296355 20 H 2.581130 2.662676 4.462270 5.109007 4.564794 21 H 3.263803 4.564840 5.108892 4.462104 2.662488 22 O 5.168926 5.753024 5.322034 4.284576 3.310670 23 O 4.504763 3.310412 4.284730 5.322557 5.753384 11 12 13 14 15 11 H 0.000000 12 H 2.468689 0.000000 13 H 4.864407 4.246072 0.000000 14 H 4.246092 4.864463 2.281987 0.000000 15 C 5.061937 4.472710 2.384803 3.298714 0.000000 16 C 3.803960 3.335462 2.961224 3.444091 1.494194 17 C 3.335556 3.804038 3.443788 2.961239 2.305528 18 C 4.472906 5.061928 3.298140 2.384802 2.275357 19 O 5.368528 5.368394 2.687943 2.688382 1.410560 20 H 3.793123 2.751727 3.524527 4.327092 2.266780 21 H 2.751868 3.793364 4.326790 3.524336 3.379465 22 O 5.068303 6.055013 4.128020 2.626051 3.405959 23 O 6.055001 5.068038 2.626384 4.128766 1.217960 16 17 18 19 20 16 C 0.000000 17 C 1.354883 0.000000 18 C 2.305528 1.494194 0.000000 19 O 2.354953 2.354953 1.410560 0.000000 20 H 1.090299 2.220299 3.379467 3.381890 0.000000 21 H 2.220299 1.090299 2.266781 3.381889 2.761104 22 O 3.508488 2.507019 1.217960 2.240973 4.567078 23 O 2.507017 3.508487 3.405959 2.240975 2.929371 21 22 23 21 H 0.000000 22 O 2.929376 0.000000 23 O 4.567074 4.446393 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767204 0.8359117 0.6551005 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 465.5964675124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.756008535935E-01 A.U. after 12 cycles Convg = 0.4191D-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 -0.006684082 -0.000848797 0.004300560 2 6 -0.002185951 -0.000021838 0.001739731 3 6 -0.002186209 0.000021547 0.001740076 4 6 -0.006684595 0.000847900 0.004300404 5 6 -0.000079637 0.000155989 0.000025756 6 6 -0.000079575 -0.000156126 0.000025698 7 1 -0.001031004 -0.000091810 0.000677436 8 1 0.000261876 -0.000003374 0.000391363 9 1 0.000261795 0.000003556 0.000391426 10 1 -0.001031057 0.000091685 0.000677406 11 1 0.000132324 -0.000016429 -0.000101271 12 1 0.000132296 0.000016435 -0.000101281 13 1 -0.000116636 0.000051785 -0.000334372 14 1 -0.000116600 -0.000051913 -0.000334284 15 6 0.002920716 0.000033291 -0.002063181 16 6 0.005925834 0.000126127 -0.005345103 17 6 0.005925426 -0.000125071 -0.005344358 18 6 0.002920899 -0.000032972 -0.002063068 19 8 0.000414569 -0.000000050 0.001075928 20 1 0.000286564 0.000006589 -0.000212415 21 1 0.000286444 -0.000006499 -0.000212220 22 8 0.000363936 0.000090768 0.000382047 23 8 0.000362667 -0.000090792 0.000383722 ------------------------------------------------------------------- Cartesian Forces: Max 0.006684595 RMS 0.002093488 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 = 3.18344 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636167 -1.401061 0.263762 2 6 0 -1.059249 -0.760904 1.471236 3 6 0 -1.059555 0.761269 1.471011 4 6 0 -1.636641 1.400837 0.263305 5 6 0 -2.361540 0.722398 -0.647188 6 6 0 -2.361305 -0.723162 -0.646944 7 1 0 -1.507231 -2.493416 0.199892 8 1 0 -1.667779 -1.121237 2.349210 9 1 0 -1.668301 1.121617 2.348829 10 1 0 -1.508061 2.493212 0.199075 11 1 0 -2.894682 1.233405 -1.462574 12 1 0 -2.894298 -1.234618 -1.462147 13 1 0 -0.014498 -1.139534 1.646007 14 1 0 -0.014971 1.140369 1.645754 15 6 0 1.416624 -1.137497 -0.264470 16 6 0 0.396917 -0.677129 -1.255248 17 6 0 0.396788 0.677008 -1.255316 18 6 0 1.416378 1.137670 -0.264553 19 8 0 2.018503 0.000173 0.312787 20 1 0 -0.171144 -1.380785 -1.864282 21 1 0 -0.171398 1.380496 -1.864429 22 8 0 1.818368 2.223505 0.113127 23 8 0 1.818882 -2.223218 0.113254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483452 0.000000 3 C 2.542755 1.522173 0.000000 4 C 2.801899 2.542756 1.483452 0.000000 5 C 2.421791 2.895491 2.486652 1.347129 0.000000 6 C 1.347129 2.486657 2.895482 2.421790 1.445560 7 H 1.101790 2.195131 3.522659 3.896918 3.433488 8 H 2.104376 1.127380 2.164485 3.273046 3.585902 9 H 3.272987 2.164486 1.127381 2.104371 3.100979 10 H 3.896917 3.522655 2.195132 1.101790 2.140180 11 H 3.391830 3.994162 3.492352 2.142280 1.100102 12 H 2.142279 3.492355 3.994153 3.391830 2.185840 13 H 2.146814 1.124905 2.176193 3.316127 3.772816 14 H 3.316180 2.176193 1.124904 2.146817 3.307366 15 C 3.109344 3.047039 3.570527 4.005510 4.228499 16 C 2.639109 3.092112 3.409221 3.280138 3.152379 17 C 3.280073 3.409066 3.092070 2.639124 2.824935 18 C 4.005284 3.570193 3.046983 3.109472 3.819885 19 O 3.914393 3.375471 3.375676 3.914637 4.541799 20 H 2.583655 3.506946 4.062247 3.796279 3.271472 21 H 3.796288 4.062085 3.506768 2.583525 2.590654 22 O 5.009390 4.362550 3.502061 3.554775 4.505889 23 O 3.554709 3.502302 4.363034 5.009683 5.170188 6 7 8 9 10 6 C 0.000000 7 H 2.140180 0.000000 8 H 3.101029 2.555038 0.000000 9 H 3.585822 4.208603 2.242854 0.000000 10 H 3.433488 4.986628 4.208661 2.555071 0.000000 11 H 2.185840 4.310221 4.645356 4.005409 2.504179 12 H 1.100102 2.504177 4.005452 4.645261 4.310224 13 H 3.307339 2.480423 1.796710 2.888222 4.185831 14 H 3.772863 4.185899 2.888163 1.796710 2.480399 15 C 3.819778 3.256236 4.042911 4.631381 4.685158 16 C 2.824879 3.007010 4.177598 4.526587 3.974300 17 C 3.152408 3.974230 4.526449 4.177575 3.007042 18 C 4.228452 4.684867 4.631031 4.042928 3.256499 19 O 4.541697 4.319899 4.358125 4.358398 4.320281 20 H 2.590596 2.698868 4.478929 5.123847 4.588317 21 H 3.271596 4.588361 5.123727 4.478759 2.698677 22 O 5.170128 5.772043 5.323588 4.285952 3.338452 23 O 4.505777 3.338194 4.286102 5.324112 5.772402 11 12 13 14 15 11 H 0.000000 12 H 2.468022 0.000000 13 H 4.856910 4.238268 0.000000 14 H 4.238289 4.856968 2.279903 0.000000 15 C 5.063989 4.475255 2.387056 3.299560 0.000000 16 C 3.811528 3.344503 2.966541 3.448009 1.494451 17 C 3.344594 3.811606 3.447703 2.966557 2.305270 18 C 4.475451 5.063981 3.298985 2.387057 2.275167 19 O 5.367695 5.367561 2.685051 2.685492 1.410595 20 H 3.796448 2.756564 3.522056 4.324462 2.267068 21 H 2.756700 3.796687 4.324156 3.521863 3.379641 22 O 5.067147 6.053869 4.125427 2.623597 3.405924 23 O 6.053855 5.066881 2.623926 4.126172 1.217898 16 17 18 19 20 16 C 0.000000 17 C 1.354137 0.000000 18 C 2.305270 1.494451 0.000000 19 O 2.355210 2.355209 1.410594 0.000000 20 H 1.090298 2.219888 3.379642 3.382489 0.000000 21 H 2.219888 1.090298 2.267069 3.382488 2.761281 22 O 3.508084 2.507026 1.217899 2.241233 4.567190 23 O 2.507025 3.508083 3.405923 2.241234 2.929257 21 22 23 21 H 0.000000 22 O 2.929260 0.000000 23 O 4.567187 4.446723 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1730872 0.8309612 0.6529033 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 465.0717240617 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.769613049787E-01 A.U. after 12 cycles Convg = 0.3922D-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 -0.006060390 -0.000672112 0.003879122 2 6 -0.002217065 -0.000020145 0.001689999 3 6 -0.002217293 0.000019850 0.001690303 4 6 -0.006060799 0.000671277 0.003878998 5 6 -0.000130976 0.000124671 0.000078952 6 6 -0.000130901 -0.000124800 0.000078873 7 1 -0.000935291 -0.000061202 0.000610532 8 1 0.000204794 -0.000004546 0.000346801 9 1 0.000204721 0.000004700 0.000346856 10 1 -0.000935328 0.000061087 0.000610509 11 1 0.000111457 -0.000012384 -0.000081605 12 1 0.000111441 0.000012391 -0.000081621 13 1 -0.000134451 0.000046448 -0.000282328 14 1 -0.000134418 -0.000046566 -0.000282248 15 6 0.002675851 0.000018776 -0.001863298 16 6 0.005428589 0.000096090 -0.004802410 17 6 0.005428181 -0.000095118 -0.004801724 18 6 0.002675999 -0.000018478 -0.001863196 19 8 0.000521256 -0.000000036 0.000757964 20 1 0.000302201 0.000008193 -0.000236318 21 1 0.000302091 -0.000008110 -0.000236143 22 8 0.000495796 0.000046361 0.000280219 23 8 0.000494533 -0.000046346 0.000281761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060799 RMS 0.001908327 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.44877 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650591 -1.402516 0.273034 2 6 0 -1.064829 -0.760880 1.475350 3 6 0 -1.065136 0.761243 1.475125 4 6 0 -1.651066 1.402291 0.272577 5 6 0 -2.361992 0.722658 -0.647001 6 6 0 -2.361757 -0.723423 -0.646757 7 1 0 -1.533443 -2.496664 0.217029 8 1 0 -1.663148 -1.121725 2.359903 9 1 0 -1.663672 1.122110 2.359523 10 1 0 -1.534274 2.496457 0.216212 11 1 0 -2.891729 1.233129 -1.464959 12 1 0 -2.891345 -1.234342 -1.464532 13 1 0 -0.017619 -1.138524 1.638475 14 1 0 -0.018091 1.139356 1.638224 15 6 0 1.423001 -1.137425 -0.268910 16 6 0 0.409937 -0.676807 -1.266696 17 6 0 0.409807 0.676689 -1.266763 18 6 0 1.422756 1.137598 -0.268993 19 8 0 2.019608 0.000173 0.313987 20 1 0 -0.162367 -1.380726 -1.871457 21 1 0 -0.162624 1.380438 -1.871599 22 8 0 1.819429 2.223610 0.113585 23 8 0 1.819940 -2.223323 0.113715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483367 0.000000 3 C 2.543548 1.522123 0.000000 4 C 2.804807 2.543549 1.483366 0.000000 5 C 2.422586 2.896185 2.487316 1.346454 0.000000 6 C 1.346455 2.487320 2.896177 2.422584 1.446081 7 H 1.101825 2.194519 3.523645 3.901123 3.434687 8 H 2.105712 1.127222 2.164722 3.275321 3.596053 9 H 3.275262 2.164723 1.127223 2.105707 3.112297 10 H 3.901122 3.523641 2.194520 1.101825 2.139302 11 H 3.392296 3.994878 3.493309 2.141703 1.100117 12 H 2.141702 3.493312 3.994869 3.392296 2.185960 13 H 2.144929 1.125111 2.175567 3.315051 3.766096 14 H 3.315104 2.175566 1.125110 2.144931 3.299963 15 C 3.132243 3.061622 3.582935 4.024084 4.234269 16 C 2.672676 3.114614 3.429491 3.307528 3.166404 17 C 3.307463 3.429335 3.114571 2.672688 2.840614 18 C 4.023858 3.582601 3.061567 3.132370 3.826144 19 O 3.929322 3.382561 3.382767 3.929567 4.543556 20 H 2.610389 3.521330 4.074633 3.815533 3.280529 21 H 3.815538 4.074467 3.521149 2.610254 2.601833 22 O 5.021479 4.368126 3.508991 3.569899 4.507286 23 O 3.569830 3.509228 4.368608 5.021772 5.171658 6 7 8 9 10 6 C 0.000000 7 H 2.139302 0.000000 8 H 3.112347 2.549350 0.000000 9 H 3.595974 4.207464 2.243835 0.000000 10 H 3.434686 4.993120 4.207524 2.549383 0.000000 11 H 2.185960 4.311076 4.656642 4.018347 2.503001 12 H 1.100117 2.502999 4.018389 4.656548 4.311079 13 H 3.299936 2.482493 1.796805 2.887883 4.187620 14 H 3.766145 4.187687 2.887823 1.796804 2.482468 15 C 3.826037 3.290019 4.054038 4.641304 4.710193 16 C 2.840560 3.047957 4.200935 4.548123 4.006068 17 C 3.166431 4.005999 4.547982 4.200912 3.047986 18 C 4.234222 4.709903 4.640952 4.054057 3.290281 19 O 4.543454 4.343704 4.359715 4.359990 4.344084 20 H 2.601779 2.736228 4.497092 5.139970 4.612270 21 H 3.280648 4.612313 5.139845 4.496918 2.736033 22 O 5.171599 5.790806 5.325932 4.288302 3.366348 23 O 4.507172 3.366090 4.288448 5.326455 5.791164 11 12 13 14 15 11 H 0.000000 12 H 2.467471 0.000000 13 H 4.849386 4.230382 0.000000 14 H 4.230405 4.849446 2.277880 0.000000 15 C 5.066256 4.478001 2.390293 3.301157 0.000000 16 C 3.819445 3.353870 2.972542 3.452567 1.494672 17 C 3.353960 3.819523 3.452259 2.972559 2.305055 18 C 4.478196 5.066249 3.300582 2.390297 2.275023 19 O 5.367128 5.366993 2.683503 2.683945 1.410616 20 H 3.800907 2.763031 3.521255 4.323135 2.267321 21 H 2.763163 3.801144 4.322825 3.521061 3.379712 22 O 5.066346 6.053039 4.123588 2.622329 3.405879 23 O 6.053023 5.066079 2.622652 4.124330 1.217841 16 17 18 19 20 16 C 0.000000 17 C 1.353496 0.000000 18 C 2.305055 1.494673 0.000000 19 O 2.355399 2.355399 1.410615 0.000000 20 H 1.090307 2.219458 3.379713 3.382907 0.000000 21 H 2.219458 1.090307 2.267322 3.382907 2.761164 22 O 3.507744 2.507062 1.217842 2.241407 4.567181 23 O 2.507061 3.507743 3.405879 2.241408 2.929235 21 22 23 21 H 0.000000 22 O 2.929237 0.000000 23 O 4.567179 4.446933 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695415 0.8258715 0.6506235 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 464.5379796398 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.782030664768E-01 A.U. after 12 cycles Convg = 0.3705D-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 -0.005506400 -0.000532160 0.003502126 2 6 -0.002233074 -0.000019019 0.001636322 3 6 -0.002233270 0.000018716 0.001636585 4 6 -0.005506709 0.000531381 0.003502014 5 6 -0.000184062 0.000102128 0.000136018 6 6 -0.000183987 -0.000102250 0.000135931 7 1 -0.000845114 -0.000037409 0.000547608 8 1 0.000154526 -0.000005244 0.000308439 9 1 0.000154462 0.000005374 0.000308486 10 1 -0.000845138 0.000037303 0.000547590 11 1 0.000094769 -0.000009847 -0.000065674 12 1 0.000094762 0.000009855 -0.000065691 13 1 -0.000147886 0.000041713 -0.000236100 14 1 -0.000147856 -0.000041822 -0.000236029 15 6 0.002452642 0.000009516 -0.001680641 16 6 0.004992697 0.000073538 -0.004334956 17 6 0.004992293 -0.000072644 -0.004334321 18 6 0.002452755 -0.000009231 -0.001680551 19 8 0.000615745 -0.000000023 0.000500806 20 1 0.000312805 0.000008336 -0.000253085 21 1 0.000312704 -0.000008258 -0.000252928 22 8 0.000602290 0.000012525 0.000188323 23 8 0.000601046 -0.000012477 0.000189727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506709 RMS 0.001746710 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.71410 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664898 -1.403772 0.282193 2 6 0 -1.070942 -0.760857 1.479694 3 6 0 -1.071249 0.761220 1.479470 4 6 0 -1.665374 1.403544 0.281736 5 6 0 -2.362637 0.722875 -0.646650 6 6 0 -2.362402 -0.723640 -0.646406 7 1 0 -1.559260 -2.499481 0.233799 8 1 0 -1.659536 -1.122240 2.370324 9 1 0 -1.660062 1.122628 2.369945 10 1 0 -1.560093 2.499271 0.232981 11 1 0 -2.889004 1.232891 -1.467079 12 1 0 -2.888621 -1.234104 -1.466653 13 1 0 -0.021482 -1.137542 1.631632 14 1 0 -0.021954 1.138371 1.631383 15 6 0 1.429390 -1.137369 -0.273282 16 6 0 0.423028 -0.676530 -1.278014 17 6 0 0.422898 0.676414 -1.278079 18 6 0 1.429145 1.137543 -0.273365 19 8 0 2.020986 0.000173 0.314830 20 1 0 -0.152427 -1.380564 -1.879671 21 1 0 -0.152688 1.380279 -1.879808 22 8 0 1.820776 2.223662 0.113907 23 8 0 1.821285 -2.223375 0.114039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483284 0.000000 3 C 2.544225 1.522077 0.000000 4 C 2.807315 2.544226 1.483284 0.000000 5 C 2.423265 2.896770 2.487878 1.345877 0.000000 6 C 1.345877 2.487882 2.896763 2.423264 1.446515 7 H 1.101853 2.193974 3.524488 3.904761 3.435721 8 H 2.107032 1.127059 2.164976 3.277471 3.605680 9 H 3.277412 2.164977 1.127060 2.107027 3.123021 10 H 3.904759 3.524485 2.193975 1.101853 2.138553 11 H 3.392695 3.995480 3.494118 2.141203 1.100129 12 H 2.141202 3.494121 3.995472 3.392695 2.186054 13 H 2.143053 1.125319 2.174962 3.313867 3.759351 14 H 3.313920 2.174961 1.125318 2.143056 3.292547 15 C 3.155018 3.076743 3.595827 4.042504 4.240210 16 C 2.706023 3.137517 3.450175 3.334809 3.180705 17 C 3.334743 3.450017 3.137474 2.706033 2.856583 18 C 4.042280 3.595494 3.076689 3.155144 3.832610 19 O 3.944346 3.390589 3.390796 3.944590 4.545646 20 H 2.638515 3.537377 4.088434 3.835614 3.290870 21 H 3.835618 4.088265 3.537193 2.638376 2.614715 22 O 5.033539 4.374330 3.516718 3.585248 4.509075 23 O 3.585177 3.516951 4.374809 5.033830 5.173416 6 7 8 9 10 6 C 0.000000 7 H 2.138553 0.000000 8 H 3.123070 2.543931 0.000000 9 H 3.605602 4.206299 2.244868 0.000000 10 H 3.435721 4.998752 4.206360 2.543964 0.000000 11 H 2.186054 4.311822 4.667323 4.030535 2.501985 12 H 1.100129 2.501982 4.030578 4.667229 4.311824 13 H 3.292518 2.484668 1.796976 2.887632 4.189266 14 H 3.759402 4.189334 2.887572 1.796975 2.484642 15 C 3.832503 3.323328 4.065753 4.651769 4.734813 16 C 2.856531 3.088397 4.224465 4.569885 4.037522 17 C 3.180732 4.037454 4.569741 4.224442 3.088423 18 C 4.240164 4.734524 4.651415 4.065773 3.323587 19 O 4.545544 4.367264 4.362466 4.362743 4.367644 20 H 2.614666 2.774511 4.516699 5.157341 4.636586 21 H 3.290987 4.636628 5.157210 4.516521 2.774312 22 O 5.173359 5.809225 5.329076 4.291645 3.394173 23 O 4.508959 3.393915 4.291787 5.329599 5.809582 11 12 13 14 15 11 H 0.000000 12 H 2.466995 0.000000 13 H 4.841864 4.222461 0.000000 14 H 4.222485 4.841925 2.275913 0.000000 15 C 5.068709 4.480927 2.394520 3.303504 0.000000 16 C 3.827688 3.363554 2.979289 3.457813 1.494866 17 C 3.363641 3.827766 3.457503 2.979306 2.304876 18 C 4.481122 5.068703 3.302929 2.394526 2.274912 19 O 5.366824 5.366690 2.683289 2.683731 1.410625 20 H 3.806473 2.771063 3.522137 4.323142 2.267548 21 H 2.771190 3.806708 4.322828 3.521941 3.379711 22 O 5.065884 6.052498 4.122511 2.622259 3.405822 23 O 6.052481 5.065615 2.622577 4.123251 1.217788 16 17 18 19 20 16 C 0.000000 17 C 1.352944 0.000000 18 C 2.304876 1.494866 0.000000 19 O 2.355536 2.355536 1.410624 0.000000 20 H 1.090322 2.219024 3.379711 3.383192 0.000000 21 H 2.219024 1.090322 2.267548 3.383192 2.760843 22 O 3.507458 2.507123 1.217789 2.241508 4.567092 23 O 2.507122 3.507457 3.405822 2.241509 2.929291 21 22 23 21 H 0.000000 22 O 2.929292 0.000000 23 O 4.567090 4.447036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1660837 0.8206530 0.6482608 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 463.9956673881 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.793406239645E-01 A.U. after 12 cycles Convg = 0.3710D-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=2.35D-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 -0.005011063 -0.000419765 0.003163940 2 6 -0.002232356 -0.000017954 0.001579890 3 6 -0.002232514 0.000017645 0.001580110 4 6 -0.005011283 0.000419038 0.003163832 5 6 -0.000239428 0.000085266 0.000192811 6 6 -0.000239361 -0.000085384 0.000192732 7 1 -0.000761588 -0.000019346 0.000489446 8 1 0.000110947 -0.000005733 0.000275393 9 1 0.000110890 0.000005843 0.000275433 10 1 -0.000761599 0.000019249 0.000489431 11 1 0.000080516 -0.000008178 -0.000052239 12 1 0.000080513 0.000008186 -0.000052256 13 1 -0.000157316 0.000037534 -0.000195347 14 1 -0.000157287 -0.000037635 -0.000195284 15 6 0.002253149 0.000004009 -0.001518276 16 6 0.004609816 0.000056358 -0.003931246 17 6 0.004609420 -0.000055535 -0.003930664 18 6 0.002253237 -0.000003738 -0.001518192 19 8 0.000690738 -0.000000008 0.000301084 20 1 0.000319499 0.000007634 -0.000263851 21 1 0.000319404 -0.000007561 -0.000263712 22 8 0.000683436 -0.000011969 0.000107848 23 8 0.000682231 0.000012046 0.000109115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011283 RMS 0.001605080 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.97943 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679060 -1.404846 0.291212 2 6 0 -1.077564 -0.760837 1.484255 3 6 0 -1.077871 0.761199 1.484031 4 6 0 -1.679536 1.404616 0.290755 5 6 0 -2.363509 0.723057 -0.646108 6 6 0 -2.363274 -0.723822 -0.645865 7 1 0 -1.584546 -2.501890 0.250104 8 1 0 -1.656950 -1.122776 2.380469 9 1 0 -1.657479 1.123168 2.380091 10 1 0 -1.585379 2.501676 0.249284 11 1 0 -2.886521 1.232680 -1.468937 12 1 0 -2.886138 -1.233892 -1.468511 13 1 0 -0.026054 -1.136585 1.625504 14 1 0 -0.026525 1.137412 1.625257 15 6 0 1.435785 -1.137325 -0.277580 16 6 0 0.436197 -0.676291 -1.289215 17 6 0 0.436066 0.676177 -1.289278 18 6 0 1.435541 1.137500 -0.277663 19 8 0 2.022624 0.000173 0.315359 20 1 0 -0.141374 -1.380338 -1.888858 21 1 0 -0.141639 1.380056 -1.888991 22 8 0 1.822393 2.223669 0.114090 23 8 0 1.822899 -2.223381 0.114225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483204 0.000000 3 C 2.544797 1.522036 0.000000 4 C 2.809463 2.544798 1.483204 0.000000 5 C 2.423842 2.897247 2.488335 1.345383 0.000000 6 C 1.345384 2.488339 2.897241 2.423841 1.446879 7 H 1.101874 2.193496 3.525201 3.907872 3.436606 8 H 2.108327 1.126893 2.165246 3.279500 3.614760 9 H 3.279441 2.165247 1.126893 2.108322 3.133121 10 H 3.907871 3.525198 2.193496 1.101874 2.137920 11 H 3.393027 3.995969 3.494786 2.140769 1.100138 12 H 2.140768 3.494788 3.995963 3.393027 2.186123 13 H 2.141197 1.125528 2.174378 3.312592 3.752624 14 H 3.312646 2.174377 1.125527 2.141200 3.285162 15 C 3.177633 3.092366 3.609174 4.060750 4.246348 16 C 2.739134 3.160816 3.471264 3.361965 3.195327 17 C 3.361899 3.471105 3.160772 2.739142 2.872888 18 C 4.060527 3.608841 3.092314 3.177759 3.839309 19 O 3.959435 3.399503 3.399710 3.959679 4.548093 20 H 2.667917 3.555014 4.103606 3.856504 3.302511 21 H 3.856505 4.103433 3.554827 2.667775 2.629280 22 O 5.045559 4.381139 3.525208 3.600772 4.511265 23 O 3.600699 3.525436 4.381615 5.045847 5.175482 6 7 8 9 10 6 C 0.000000 7 H 2.137920 0.000000 8 H 3.133170 2.538829 0.000000 9 H 3.614682 4.205140 2.245943 0.000000 10 H 3.436605 5.003566 4.205202 2.538862 0.000000 11 H 2.186123 4.312453 4.677385 4.041973 2.501121 12 H 1.100138 2.501119 4.042015 4.677292 4.312454 13 H 3.285131 2.486902 1.797216 2.887461 4.190755 14 H 3.752677 4.190822 2.887400 1.797216 2.486875 15 C 3.839201 3.356023 4.078045 4.662759 4.758923 16 C 2.872838 3.128213 4.248199 4.591877 4.068566 17 C 3.195353 4.068498 4.591730 4.248176 3.128236 18 C 4.246302 4.758636 4.662404 4.078067 3.356279 19 O 4.547991 4.390473 4.366344 4.366622 4.390851 20 H 2.629236 2.813500 4.537671 5.175909 4.661206 21 H 3.302624 4.661246 5.175772 4.537490 2.813297 22 O 5.175426 5.827232 5.333009 4.295971 3.421765 23 O 4.511148 3.421507 4.296108 5.333532 5.827587 11 12 13 14 15 11 H 0.000000 12 H 2.466572 0.000000 13 H 4.834382 4.214556 0.000000 14 H 4.214581 4.834446 2.273997 0.000000 15 C 5.071349 4.484045 2.399730 3.306595 0.000000 16 C 3.836265 3.373571 2.986827 3.463781 1.495036 17 C 3.373656 3.836343 3.463469 2.986845 2.304726 18 C 4.484240 5.071343 3.306019 2.399738 2.274824 19 O 5.366796 5.366662 2.684358 2.684801 1.410623 20 H 3.813139 2.780623 3.524692 4.324496 2.267753 21 H 2.780746 3.813372 4.324178 3.524495 3.379662 22 O 5.065758 6.052240 4.122188 2.623371 3.405752 23 O 6.052222 5.065488 2.623683 4.122926 1.217738 16 17 18 19 20 16 C 0.000000 17 C 1.352468 0.000000 18 C 2.304726 1.495036 0.000000 19 O 2.355634 2.355634 1.410622 0.000000 20 H 1.090341 2.218600 3.379662 3.383382 0.000000 21 H 2.218600 1.090341 2.267753 3.383381 2.760394 22 O 3.507216 2.507205 1.217739 2.241547 4.566952 23 O 2.507204 3.507216 3.405751 2.241548 2.929408 21 22 23 21 H 0.000000 22 O 2.929409 0.000000 23 O 4.566951 4.447050 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627138 0.8153182 0.6458163 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 463.4454075454 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.803863461394E-01 A.U. after 12 cycles Convg = 0.3693D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-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=8.57D-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 -0.004565058 -0.000328630 0.002859520 2 6 -0.002214027 -0.000016739 0.001520686 3 6 -0.002214152 0.000016426 0.001520867 4 6 -0.004565194 0.000327951 0.002859410 5 6 -0.000297263 0.000072094 0.000247001 6 6 -0.000297213 -0.000072210 0.000246936 7 1 -0.000684861 -0.000005984 0.000436197 8 1 0.000073654 -0.000006107 0.000246765 9 1 0.000073604 0.000006199 0.000246798 10 1 -0.000684862 0.000005896 0.000436184 11 1 0.000067561 -0.000006996 -0.000040504 12 1 0.000067560 0.000007003 -0.000040520 13 1 -0.000163175 0.000033793 -0.000159581 14 1 -0.000163146 -0.000033888 -0.000159526 15 6 0.002076010 0.000001016 -0.001375512 16 6 0.004272583 0.000043093 -0.003581401 17 6 0.004272203 -0.000042333 -0.003580868 18 6 0.002076076 -0.000000757 -0.001375435 19 8 0.000742871 0.000000005 0.000152486 20 1 0.000323057 0.000006551 -0.000269519 21 1 0.000322969 -0.000006482 -0.000269397 22 8 0.000740975 -0.000028644 0.000039141 23 8 0.000739827 0.000028743 0.000040274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565194 RMS 0.001480074 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.24476 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693046 -1.405757 0.300069 2 6 0 -1.084658 -0.760820 1.489010 3 6 0 -1.084966 0.761180 1.488787 4 6 0 -1.693523 1.405525 0.299611 5 6 0 -2.364644 0.723208 -0.645355 6 6 0 -2.364408 -0.723974 -0.645112 7 1 0 -1.609189 -2.503918 0.265866 8 1 0 -1.655377 -1.123327 2.390331 9 1 0 -1.655907 1.123722 2.389954 10 1 0 -1.610022 2.503701 0.265046 11 1 0 -2.884314 1.232487 -1.470519 12 1 0 -2.883931 -1.233700 -1.470093 13 1 0 -0.031284 -1.135654 1.620107 14 1 0 -0.031754 1.136477 1.619862 15 6 0 1.442188 -1.137288 -0.281806 16 6 0 0.449455 -0.676083 -1.300315 17 6 0 0.449322 0.675972 -1.300376 18 6 0 1.441943 1.137464 -0.281888 19 8 0 2.024496 0.000173 0.315627 20 1 0 -0.129260 -1.380081 -1.898948 21 1 0 -0.129528 1.379802 -1.899076 22 8 0 1.824257 2.223639 0.114135 23 8 0 1.824760 -2.223351 0.114272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483126 0.000000 3 C 2.545276 1.522000 0.000000 4 C 2.811282 2.545277 1.483126 0.000000 5 C 2.424327 2.897623 2.488691 1.344961 0.000000 6 C 1.344962 2.488694 2.897617 2.424326 1.447183 7 H 1.101889 2.193081 3.525792 3.910498 3.437351 8 H 2.109592 1.126725 2.165529 3.281410 3.623278 9 H 3.281350 2.165530 1.126726 2.109587 3.142582 10 H 3.910497 3.525790 2.193082 1.101889 2.137391 11 H 3.393292 3.996354 3.495322 2.140394 1.100144 12 H 2.140393 3.495324 3.996348 3.393292 2.186170 13 H 2.139371 1.125737 2.173815 3.311244 3.745965 14 H 3.311299 2.173813 1.125736 2.139374 3.277861 15 C 3.200054 3.108451 3.622939 4.078802 4.252715 16 C 2.771996 3.184497 3.492744 3.388984 3.210318 17 C 3.388918 3.492584 3.184452 2.772002 2.889583 18 C 4.078579 3.622607 3.108400 3.200179 3.846274 19 O 3.974544 3.409219 3.409426 3.974787 4.550914 20 H 2.698474 3.574148 4.120088 3.878167 3.315458 21 H 3.878165 4.119911 3.573958 2.698327 2.645501 22 O 5.057520 4.388515 3.534406 3.616419 4.513868 23 O 3.616344 3.534631 4.388989 5.057806 5.177871 6 7 8 9 10 6 C 0.000000 7 H 2.137390 0.000000 8 H 3.142630 2.534071 0.000000 9 H 3.623201 4.204010 2.247049 0.000000 10 H 3.437350 5.007619 4.204073 2.534104 0.000000 11 H 2.186170 4.312969 4.686823 4.052661 2.500398 12 H 1.100144 2.500396 4.052703 4.686730 4.312971 13 H 3.277830 2.489156 1.797519 2.887359 4.192077 14 H 3.746020 4.192145 2.887297 1.797519 2.489128 15 C 3.846166 3.387996 4.090894 4.674255 4.782451 16 C 2.889535 3.167320 4.272143 4.614101 4.099126 17 C 3.210343 4.099059 4.613952 4.272119 3.167340 18 C 4.252669 4.782165 4.673898 4.090917 3.388250 19 O 4.550812 4.413231 4.371282 4.371562 4.413608 20 H 2.645462 2.853002 4.559920 5.195609 4.686074 21 H 3.315568 4.686113 5.195467 4.559736 2.852795 22 O 5.177818 5.844772 5.337705 4.301245 3.448983 23 O 4.513749 3.448724 4.301377 5.338227 5.845125 11 12 13 14 15 11 H 0.000000 12 H 2.466187 0.000000 13 H 4.826991 4.206726 0.000000 14 H 4.206753 4.827056 2.272131 0.000000 15 C 5.074199 4.487385 2.405908 3.310416 0.000000 16 C 3.845208 3.383966 2.995192 3.470500 1.495188 17 C 3.384049 3.845286 3.470186 2.995211 2.304599 18 C 4.487580 5.074193 3.309841 2.405918 2.274752 19 O 5.367060 5.366926 2.686633 2.687076 1.410612 20 H 3.820914 2.791694 3.528894 4.327193 2.267939 21 H 2.791811 3.821145 4.326871 3.528696 3.379585 22 O 5.065979 6.052272 4.122600 2.625626 3.405668 23 O 6.052253 5.065708 2.625932 4.123335 1.217691 16 17 18 19 20 16 C 0.000000 17 C 1.352055 0.000000 18 C 2.304599 1.495189 0.000000 19 O 2.355705 2.355704 1.410611 0.000000 20 H 1.090360 2.218197 3.379585 3.383506 0.000000 21 H 2.218197 1.090361 2.267939 3.383505 2.759882 22 O 3.507012 2.507301 1.217692 2.241539 4.566785 23 O 2.507301 3.507012 3.405668 2.241539 2.929566 21 22 23 21 H 0.000000 22 O 2.929566 0.000000 23 O 4.566785 4.446990 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594314 0.8098810 0.6432928 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 462.8879532615 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.813505892971E-01 A.U. after 12 cycles Convg = 0.3732D-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 -0.004160659 -0.000254491 0.002584457 2 6 -0.002178178 -0.000015338 0.001458281 3 6 -0.002178269 0.000015025 0.001458424 4 6 -0.004160727 0.000253858 0.002584345 5 6 -0.000357477 0.000061331 0.000297433 6 6 -0.000357454 -0.000061448 0.000297391 7 1 -0.000614605 0.000003556 0.000387687 8 1 0.000042129 -0.000006367 0.000221738 9 1 0.000042085 0.000006444 0.000221765 10 1 -0.000614598 -0.000003635 0.000387675 11 1 0.000055193 -0.000006088 -0.000029968 12 1 0.000055190 0.000006094 -0.000029981 13 1 -0.000165908 0.000030379 -0.000128304 14 1 -0.000165881 -0.000030467 -0.000128255 15 6 0.001918393 -0.000000342 -0.001250050 16 6 0.003974532 0.000032720 -0.003276947 17 6 0.003974174 -0.000032017 -0.003276469 18 6 0.001918441 0.000000592 -0.001249981 19 8 0.000771557 0.000000015 0.000047603 20 1 0.000324055 0.000005402 -0.000270913 21 1 0.000323974 -0.000005336 -0.000270807 22 8 0.000777558 -0.000039062 -0.000018066 23 8 0.000776477 0.000039176 -0.000017061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160727 RMS 0.001368736 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.51009 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706829 -1.406518 0.308740 2 6 0 -1.092177 -0.760805 1.493938 3 6 0 -1.092485 0.761165 1.493715 4 6 0 -1.707306 1.406284 0.308282 5 6 0 -2.366081 0.723335 -0.644371 6 6 0 -2.365845 -0.724102 -0.644128 7 1 0 -1.633095 -2.505597 0.281026 8 1 0 -1.654784 -1.123888 2.399906 9 1 0 -1.655316 1.124286 2.399529 10 1 0 -1.633929 2.505378 0.280204 11 1 0 -2.882435 1.232311 -1.471804 12 1 0 -2.882052 -1.233523 -1.471379 13 1 0 -0.037114 -1.134749 1.615444 14 1 0 -0.037584 1.135569 1.615201 15 6 0 1.448600 -1.137256 -0.285962 16 6 0 0.462816 -0.675903 -1.311331 17 6 0 0.462682 0.675794 -1.311391 18 6 0 1.448355 1.137433 -0.286044 19 8 0 2.026564 0.000173 0.315692 20 1 0 -0.116135 -1.379818 -1.909866 21 1 0 -0.116406 1.379542 -1.909991 22 8 0 1.826342 2.223582 0.114047 23 8 0 1.826842 -2.223294 0.114186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483049 0.000000 3 C 2.545670 1.521970 0.000000 4 C 2.812803 2.545670 1.483049 0.000000 5 C 2.424729 2.897907 2.488953 1.344601 0.000000 6 C 1.344601 2.488956 2.897902 2.424727 1.447437 7 H 1.101898 2.192726 3.526274 3.912680 3.437969 8 H 2.110820 1.126558 2.165822 3.283202 3.631225 9 H 3.283142 2.165823 1.126559 2.110815 3.151393 10 H 3.912679 3.526272 2.192727 1.101898 2.136951 11 H 3.393495 3.996644 3.495741 2.140071 1.100148 12 H 2.140071 3.495743 3.996638 3.393495 2.186199 13 H 2.137588 1.125947 2.173272 3.309843 3.739428 14 H 3.309898 2.173271 1.125946 2.137591 3.270703 15 C 3.222252 3.124949 3.637082 4.096641 4.259348 16 C 2.804602 3.208543 3.514600 3.415857 3.225734 17 C 3.415791 3.514438 3.208497 2.804605 2.906730 18 C 4.096419 3.636750 3.124898 3.222375 3.853544 19 O 3.989618 3.419634 3.419841 3.989861 4.554120 20 H 2.730062 3.594679 4.137805 3.900561 3.329713 21 H 3.900557 4.137625 3.594487 2.729911 2.663351 22 O 5.069402 4.396410 3.544249 3.632130 4.516896 23 O 3.632053 3.544469 4.396881 5.069686 5.180602 6 7 8 9 10 6 C 0.000000 7 H 2.136951 0.000000 8 H 3.151440 2.529673 0.000000 9 H 3.631148 4.202928 2.248173 0.000000 10 H 3.437968 5.010975 4.202991 2.529706 0.000000 11 H 2.186199 4.313377 4.695630 4.062599 2.499800 12 H 1.100148 2.499798 4.062641 4.695538 4.313379 13 H 3.270670 2.491396 1.797875 2.887318 4.193233 14 H 3.739484 4.193300 2.887255 1.797875 2.491367 15 C 3.853436 3.419163 4.104272 4.686227 4.805341 16 C 2.906684 3.205656 4.296301 4.636556 4.129149 17 C 3.225758 4.129082 4.636404 4.296276 3.205672 18 C 4.259303 4.805057 4.685869 4.104297 3.419413 19 O 4.554019 4.435447 4.377189 4.377470 4.435822 20 H 2.663316 2.892845 4.583348 5.216369 4.711141 21 H 3.329820 4.711178 5.216222 4.583160 2.892634 22 O 5.180550 5.861802 5.343121 4.307415 3.475700 23 O 4.516774 3.475442 4.307543 5.343642 5.862153 11 12 13 14 15 11 H 0.000000 12 H 2.465835 0.000000 13 H 4.819743 4.199036 0.000000 14 H 4.199064 4.819811 2.270317 0.000000 15 C 5.077296 4.490994 2.413026 3.314950 0.000000 16 C 3.854574 3.394805 3.004410 3.477991 1.495326 17 C 3.394887 3.854651 3.477675 3.004430 2.304493 18 C 4.491189 5.077291 3.314375 2.413038 2.274689 19 O 5.367642 5.367508 2.690013 2.690456 1.410594 20 H 3.829821 2.804277 3.534702 4.331217 2.268105 21 H 2.804390 3.830051 4.330892 3.534503 3.379495 22 O 5.066569 6.052613 4.123718 2.628965 3.405573 23 O 6.052592 5.066296 2.629266 4.124450 1.217647 16 17 18 19 20 16 C 0.000000 17 C 1.351696 0.000000 18 C 2.304493 1.495326 0.000000 19 O 2.355756 2.355756 1.410592 0.000000 20 H 1.090379 2.217824 3.379495 3.383584 0.000000 21 H 2.217824 1.090379 2.268105 3.383584 2.759360 22 O 3.506838 2.507407 1.217648 2.241495 4.566611 23 O 2.507407 3.506838 3.405572 2.241495 2.929745 21 22 23 21 H 0.000000 22 O 2.929744 0.000000 23 O 4.566611 4.446876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562357 0.8043557 0.6406939 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 462.3241350403 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.822419520173E-01 A.U. after 12 cycles Convg = 0.3336D-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=4.94D-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 -0.003791688 -0.000194386 0.002335051 2 6 -0.002125748 -0.000013799 0.001392298 3 6 -0.002125813 0.000013488 0.001392410 4 6 -0.003791691 0.000193798 0.002334932 5 6 -0.000419744 0.000052170 0.000343615 6 6 -0.000419745 -0.000052290 0.000343591 7 1 -0.000550315 0.000010012 0.000343613 8 1 0.000015822 -0.000006496 0.000199632 9 1 0.000015784 0.000006561 0.000199653 10 1 -0.000550302 -0.000010085 0.000343602 11 1 0.000042981 -0.000005340 -0.000020325 12 1 0.000042978 0.000005344 -0.000020335 13 1 -0.000165955 0.000027202 -0.000101060 14 1 -0.000165928 -0.000027284 -0.000101017 15 6 0.001777191 -0.000000689 -0.001139216 16 6 0.003710058 0.000024522 -0.003010699 17 6 0.003709727 -0.000023870 -0.003010275 18 6 0.001777229 0.000000928 -0.001139157 19 8 0.000778022 0.000000023 -0.000020988 20 1 0.000322942 0.000004381 -0.000268801 21 1 0.000322869 -0.000004318 -0.000268711 22 8 0.000796163 -0.000044703 -0.000064348 23 8 0.000795163 0.000044829 -0.000063466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791691 RMS 0.001268631 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.77543 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720382 -1.407146 0.317207 2 6 0 -1.100069 -0.760793 1.499008 3 6 0 -1.100377 0.761151 1.498786 4 6 0 -1.720858 1.406910 0.316748 5 6 0 -2.367864 0.723440 -0.643137 6 6 0 -2.367628 -0.724207 -0.642894 7 1 0 -1.656187 -2.506962 0.295534 8 1 0 -1.655129 -1.124451 2.409185 9 1 0 -1.655663 1.124852 2.408809 10 1 0 -1.657021 2.506739 0.294711 11 1 0 -2.880952 1.232149 -1.472765 12 1 0 -2.880569 -1.233361 -1.472341 13 1 0 -0.043482 -1.133873 1.611511 14 1 0 -0.043950 1.134690 1.611270 15 6 0 1.455022 -1.137227 -0.290050 16 6 0 0.476300 -0.675745 -1.322285 17 6 0 0.476165 0.675638 -1.322344 18 6 0 1.454778 1.137404 -0.290132 19 8 0 2.028784 0.000173 0.315611 20 1 0 -0.102048 -1.379569 -1.921539 21 1 0 -0.102322 1.379296 -1.921660 22 8 0 1.828621 2.223506 0.113834 23 8 0 1.829119 -2.223218 0.113976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482975 0.000000 3 C 2.545987 1.521945 0.000000 4 C 2.814055 2.545988 1.482975 0.000000 5 C 2.425054 2.898110 2.489132 1.344294 0.000000 6 C 1.344294 2.489135 2.898105 2.425053 1.447647 7 H 1.101901 2.192424 3.526657 3.914463 3.438471 8 H 2.112001 1.126393 2.166120 3.284875 3.638594 9 H 3.284814 2.166121 1.126394 2.111996 3.159547 10 H 3.914462 3.526655 2.192425 1.101901 2.136589 11 H 3.393641 3.996849 3.496056 2.139794 1.100149 12 H 2.139793 3.496057 3.996844 3.393641 2.186211 13 H 2.135859 1.126154 2.172752 3.308411 3.733069 14 H 3.308467 2.172751 1.126153 2.135862 3.263748 15 C 3.244196 3.141803 3.651553 4.114250 4.266288 16 C 2.836951 3.232935 3.536810 3.442584 3.241640 17 C 3.442519 3.536648 3.232889 2.836951 2.924398 18 C 4.114029 3.651222 3.141753 3.244319 3.861162 19 O 4.004597 3.430630 3.430837 4.004838 4.557721 20 H 2.762562 3.616500 4.156678 3.923639 3.345277 21 H 3.923633 4.156495 3.616306 2.762407 2.682805 22 O 5.081182 4.404767 3.554659 3.647849 4.520363 23 O 3.647770 3.554875 4.405236 5.081464 5.183693 6 7 8 9 10 6 C 0.000000 7 H 2.136589 0.000000 8 H 3.159595 2.525640 0.000000 9 H 3.638518 4.201905 2.249303 0.000000 10 H 3.438471 5.013702 4.201970 2.525674 0.000000 11 H 2.186211 4.313686 4.703801 4.071789 2.499312 12 H 1.100149 2.499310 4.071831 4.703710 4.313687 13 H 3.263713 2.493589 1.798272 2.887326 4.194226 14 H 3.733126 4.194294 2.887263 1.798272 2.493560 15 C 3.861054 3.449451 4.118140 4.698638 4.827551 16 C 2.924354 3.243177 4.320672 4.659237 4.158599 17 C 3.241663 4.158534 4.659082 4.320647 3.243190 18 C 4.266243 4.827268 4.698279 4.118165 3.449698 19 O 4.557620 4.457033 4.383954 4.384237 4.457406 20 H 2.682776 2.932879 4.607854 5.238107 4.736359 21 H 3.345381 4.736396 5.237955 4.607664 2.932664 22 O 5.183643 5.878285 5.349203 4.314416 3.501805 23 O 4.520240 3.501547 4.314540 5.349723 5.878633 11 12 13 14 15 11 H 0.000000 12 H 2.465511 0.000000 13 H 4.812698 4.191551 0.000000 14 H 4.191580 4.812767 2.268564 0.000000 15 C 5.080692 4.494931 2.421045 3.320172 0.000000 16 C 3.864433 3.406174 3.014501 3.486271 1.495451 17 C 3.406254 3.864511 3.485953 3.014521 2.304403 18 C 4.495126 5.080688 3.319598 2.421058 2.274631 19 O 5.368571 5.368438 2.694384 2.694827 1.410569 20 H 3.839893 2.818392 3.542067 4.336544 2.268250 21 H 2.818500 3.840120 4.336216 3.541868 3.379402 22 O 5.067559 6.053292 4.125506 2.633316 3.405469 23 O 6.053270 5.067285 2.633612 4.126236 1.217605 16 17 18 19 20 16 C 0.000000 17 C 1.351384 0.000000 18 C 2.304403 1.495451 0.000000 19 O 2.355796 2.355796 1.410568 0.000000 20 H 1.090395 2.217486 3.379402 3.383633 0.000000 21 H 2.217486 1.090395 2.268250 3.383633 2.758865 22 O 3.506689 2.507516 1.217605 2.241425 4.566440 23 O 2.507516 3.506689 3.405468 2.241426 2.929927 21 22 23 21 H 0.000000 22 O 2.929926 0.000000 23 O 4.566441 4.446724 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531256 0.7987567 0.6380233 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 461.7548231066 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.830675997213E-01 A.U. after 12 cycles Convg = 0.3097D-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 -0.003453388 -0.000146098 0.002108308 2 6 -0.002058319 -0.000012199 0.001322663 3 6 -0.002058359 0.000011895 0.001322749 4 6 -0.003453343 0.000145554 0.002108187 5 6 -0.000483510 0.000044113 0.000385347 6 6 -0.000483537 -0.000044238 0.000385344 7 1 -0.000491476 0.000013995 0.000303650 8 1 -0.000005805 -0.000006481 0.000179905 9 1 -0.000005837 0.000006536 0.000179922 10 1 -0.000491457 -0.000014060 0.000303638 11 1 0.000030706 -0.000004692 -0.000011400 12 1 0.000030700 0.000004695 -0.000011407 13 1 -0.000163729 0.000024229 -0.000077459 14 1 -0.000163704 -0.000024305 -0.000077422 15 6 0.001649632 -0.000000437 -0.001040577 16 6 0.003474393 0.000017977 -0.002776630 17 6 0.003474097 -0.000017372 -0.002776261 18 6 0.001649660 0.000000667 -0.001040528 19 8 0.000764555 0.000000029 -0.000060183 20 1 0.000320096 0.000003597 -0.000263904 21 1 0.000320030 -0.000003536 -0.000263829 22 8 0.000799755 -0.000046867 -0.000100440 23 8 0.000798841 0.000046998 -0.000099673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474393 RMS 0.001177863 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.04076 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733677 -1.407654 0.325450 2 6 0 -1.108274 -0.760783 1.504191 3 6 0 -1.108582 0.761140 1.503969 4 6 0 -1.734154 1.407416 0.324991 5 6 0 -2.370037 0.723527 -0.641637 6 6 0 -2.369801 -0.724294 -0.641395 7 1 0 -1.678398 -2.508049 0.309354 8 1 0 -1.656358 -1.125010 2.418162 9 1 0 -1.656893 1.125413 2.417786 10 1 0 -1.679231 2.507823 0.308529 11 1 0 -2.879942 1.232000 -1.473369 12 1 0 -2.879559 -1.233212 -1.472945 13 1 0 -0.050316 -1.133032 1.608294 14 1 0 -0.050785 1.133846 1.608054 15 6 0 1.461458 -1.137198 -0.294073 16 6 0 0.489929 -0.675607 -1.333199 17 6 0 0.489793 0.675503 -1.333256 18 6 0 1.461214 1.137377 -0.294155 19 8 0 2.031108 0.000173 0.315441 20 1 0 -0.087043 -1.379349 -1.933897 21 1 0 -0.087320 1.379078 -1.934014 22 8 0 1.831067 2.223417 0.113508 23 8 0 1.831562 -2.223129 0.113653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482903 0.000000 3 C 2.546237 1.521924 0.000000 4 C 2.815070 2.546238 1.482903 0.000000 5 C 2.425313 2.898241 2.489239 1.344032 0.000000 6 C 1.344032 2.489241 2.898237 2.425312 1.447821 7 H 1.101900 2.192171 3.526953 3.915893 3.438870 8 H 2.113128 1.126233 2.166419 3.286426 3.645380 9 H 3.286365 2.166420 1.126233 2.113123 3.167043 10 H 3.915892 3.526951 2.192172 1.101900 2.136292 11 H 3.393736 3.996981 3.496279 2.139556 1.100148 12 H 2.139556 3.496281 3.996976 3.393736 2.186209 13 H 2.134200 1.126357 2.172257 3.306970 3.726943 14 H 3.307027 2.172255 1.126356 2.134203 3.257055 15 C 3.265860 3.158950 3.666299 4.131614 4.273575 16 C 2.869048 3.257651 3.559354 3.469167 3.258103 17 C 3.469102 3.559191 3.257604 2.869045 2.942664 18 C 4.131395 3.665969 3.158901 3.265982 3.869173 19 O 4.019414 3.442078 3.442285 4.019654 4.561723 20 H 2.795864 3.639503 4.176621 3.947354 3.362154 21 H 3.947347 4.176435 3.639306 2.795705 2.703846 22 O 5.092838 4.413522 3.565553 3.663520 4.524289 23 O 3.663440 3.565766 4.413988 5.093117 5.187164 6 7 8 9 10 6 C 0.000000 7 H 2.136291 0.000000 8 H 3.167090 2.521974 0.000000 9 H 3.645305 4.200952 2.250423 0.000000 10 H 3.438870 5.015872 4.201017 2.522007 0.000000 11 H 2.186209 4.313904 4.711334 4.080233 2.498918 12 H 1.100148 2.498917 4.080274 4.711243 4.313905 13 H 3.257019 2.495709 1.798699 2.887376 4.195066 14 H 3.727002 4.195134 2.887312 1.798700 2.495679 15 C 3.869066 3.478800 4.132450 4.711444 4.849045 16 C 2.942622 3.279857 4.345252 4.682137 4.187452 17 C 3.258126 4.187388 4.681981 4.345227 3.279866 18 C 4.273532 4.848764 4.711084 4.132476 3.479044 19 O 4.561622 4.477907 4.391455 4.391739 4.478278 20 H 2.703821 2.972970 4.633342 5.260742 4.761685 21 H 3.362256 4.761721 5.260587 4.633149 2.972751 22 O 5.187116 5.894189 5.355887 4.322172 3.527196 23 O 4.524164 3.526939 4.322292 5.356405 5.894535 11 12 13 14 15 11 H 0.000000 12 H 2.465212 0.000000 13 H 4.805913 4.184337 0.000000 14 H 4.184368 4.805985 2.266879 0.000000 15 C 5.084445 4.499265 2.429913 3.326050 0.000000 16 C 3.874873 3.418173 3.025472 3.495349 1.495565 17 C 3.418250 3.874950 3.495029 3.025493 2.304325 18 C 4.499459 5.084442 3.325476 2.429928 2.274575 19 O 5.369884 5.369751 2.699621 2.700063 1.410540 20 H 3.851170 2.834075 3.550934 4.343142 2.268372 21 H 2.834178 3.851395 4.342811 3.550735 3.379314 22 O 5.068993 6.054347 4.127922 2.638597 3.405359 23 O 6.054322 5.068717 2.638888 4.128649 1.217564 16 17 18 19 20 16 C 0.000000 17 C 1.351110 0.000000 18 C 2.304325 1.495565 0.000000 19 O 2.355828 2.355828 1.410539 0.000000 20 H 1.090407 2.217189 3.379314 3.383662 0.000000 21 H 2.217189 1.090407 2.268372 3.383661 2.758427 22 O 3.506558 2.507624 1.217565 2.241341 4.566282 23 O 2.507625 3.506558 3.405358 2.241341 2.930097 21 22 23 21 H 0.000000 22 O 2.930096 0.000000 23 O 4.566283 4.446546 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501003 0.7930979 0.6352856 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 461.1809162102 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.838335980919E-01 A.U. after 12 cycles Convg = 0.2799D-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=4.62D-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=1.82D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.03D-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 -0.003142304 -0.000107835 0.001901925 2 6 -0.001977907 -0.000010605 0.001249666 3 6 -0.001977927 0.000010309 0.001249730 4 6 -0.003142220 0.000107333 0.001901804 5 6 -0.000548004 0.000036867 0.000422547 6 6 -0.000548057 -0.000036996 0.000422564 7 1 -0.000437649 0.000016017 0.000267502 8 1 -0.000023245 -0.000006324 0.000162153 9 1 -0.000023272 0.000006369 0.000162165 10 1 -0.000437625 -0.000016075 0.000267490 11 1 0.000018289 -0.000004114 -0.000003108 12 1 0.000018278 0.000004114 -0.000003111 13 1 -0.000159620 0.000021426 -0.000057182 14 1 -0.000159596 -0.000021497 -0.000057149 15 6 0.001533486 0.000000152 -0.000952130 16 6 0.003263592 0.000012704 -0.002569769 17 6 0.003263328 -0.000012140 -0.002569451 18 6 0.001533509 0.000000070 -0.000952095 19 8 0.000733984 0.000000031 -0.000076165 20 1 0.000315848 0.000003099 -0.000256875 21 1 0.000315791 -0.000003040 -0.000256812 22 8 0.000791072 -0.000046621 -0.000127180 23 8 0.000790249 0.000046755 -0.000126518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263592 RMS 0.001095038 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.30610 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746692 -1.408058 0.333454 2 6 0 -1.116730 -0.760775 1.509451 3 6 0 -1.117038 0.761131 1.509230 4 6 0 -1.747168 1.407818 0.332995 5 6 0 -2.372647 0.723597 -0.639857 6 6 0 -2.372412 -0.724365 -0.639614 7 1 0 -1.699669 -2.508894 0.322457 8 1 0 -1.658406 -1.125556 2.426825 9 1 0 -1.658942 1.125961 2.426450 10 1 0 -1.700501 2.508665 0.321631 11 1 0 -2.879491 1.231863 -1.473581 12 1 0 -2.879109 -1.233075 -1.473157 13 1 0 -0.057547 -1.132231 1.605770 14 1 0 -0.058014 1.133042 1.605532 15 6 0 1.467905 -1.137169 -0.298033 16 6 0 0.503727 -0.675485 -1.344093 17 6 0 0.503590 0.675383 -1.344148 18 6 0 1.467662 1.137349 -0.298115 19 8 0 2.033486 0.000173 0.315239 20 1 0 -0.071159 -1.379165 -1.946875 21 1 0 -0.071439 1.378897 -1.946989 22 8 0 1.833652 2.223322 0.113083 23 8 0 1.834145 -2.223033 0.113230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482834 0.000000 3 C 2.546428 1.521907 0.000000 4 C 2.815876 2.546429 1.482834 0.000000 5 C 2.425512 2.898313 2.489285 1.343809 0.000000 6 C 1.343809 2.489286 2.898309 2.425511 1.447962 7 H 1.101894 2.191961 3.527173 3.917014 3.439178 8 H 2.114191 1.126078 2.166714 3.287855 3.651582 9 H 3.287793 2.166715 1.126079 2.114186 3.173880 10 H 3.917013 3.527172 2.191961 1.101894 2.136049 11 H 3.393787 3.997051 3.496425 2.139353 1.100145 12 H 2.139353 3.496426 3.997047 3.393787 2.186197 13 H 2.132623 1.126554 2.171788 3.305545 3.721106 14 H 3.305602 2.171786 1.126553 2.132626 3.250684 15 C 3.287217 3.176320 3.681260 4.148717 4.281254 16 C 2.900899 3.282662 3.582205 3.495612 3.275196 17 C 3.495547 3.582041 3.282614 2.900893 2.961602 18 C 4.148499 3.680930 3.176272 3.287337 3.877621 19 O 4.034005 3.453845 3.454052 4.034244 4.566132 20 H 2.829867 3.663580 4.197546 3.971661 3.380348 21 H 3.971652 4.197358 3.663381 2.829705 2.726457 22 O 5.104346 4.422605 3.576842 3.679087 4.528692 23 O 3.679005 3.577051 4.423068 5.104623 5.191037 6 7 8 9 10 6 C 0.000000 7 H 2.136049 0.000000 8 H 3.173927 2.518669 0.000000 9 H 3.651506 4.200073 2.251517 0.000000 10 H 3.439177 5.017558 4.200140 2.518702 0.000000 11 H 2.186197 4.314045 4.718224 4.087933 2.498605 12 H 1.100145 2.498604 4.087974 4.718134 4.314046 13 H 3.250647 2.497730 1.799145 2.887458 4.195764 14 H 3.721167 4.195832 2.887393 1.799146 2.497700 15 C 3.877515 3.507159 4.147145 4.724589 4.869793 16 C 2.961563 3.315679 4.370035 4.705246 4.215693 17 C 3.275218 4.215631 4.705088 4.370009 3.315684 18 C 4.281211 4.869515 4.724228 4.147171 3.507399 19 O 4.566031 4.497990 4.399560 4.399845 4.498359 20 H 2.726437 3.013005 4.659713 5.284192 4.787076 21 H 3.380447 4.787111 5.284033 4.659518 3.012782 22 O 5.190991 5.909489 5.363101 4.330598 3.551782 23 O 4.528565 3.551526 4.330715 5.363619 5.909832 11 12 13 14 15 11 H 0.000000 12 H 2.464937 0.000000 13 H 4.799449 4.177460 0.000000 14 H 4.177491 4.799522 2.265273 0.000000 15 C 5.088622 4.504070 2.439569 3.332544 0.000000 16 C 3.885988 3.430910 3.037324 3.505226 1.495671 17 C 3.430985 3.886066 3.504906 3.037345 2.304259 18 C 4.504263 5.088619 3.331971 2.439585 2.274518 19 O 5.371618 5.371485 2.705593 2.706034 1.410508 20 H 3.863703 2.851374 3.561243 4.350972 2.268472 21 H 2.851471 3.863926 4.350639 3.561044 3.379235 22 O 5.070918 6.055820 4.130918 2.644715 3.405244 23 O 6.055793 5.070641 2.645000 4.131643 1.217526 16 17 18 19 20 16 C 0.000000 17 C 1.350869 0.000000 18 C 2.304259 1.495671 0.000000 19 O 2.355856 2.355856 1.410506 0.000000 20 H 1.090416 2.216932 3.379235 3.383677 0.000000 21 H 2.216932 1.090416 2.268472 3.383676 2.758063 22 O 3.506444 2.507729 1.217526 2.241247 4.566142 23 O 2.507729 3.506443 3.405243 2.241247 2.930244 21 22 23 21 H 0.000000 22 O 2.930243 0.000000 23 O 4.566142 4.446355 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471591 0.7873932 0.6324854 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 460.6033522853 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.845452146314E-01 A.U. after 12 cycles Convg = 0.2652D-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=1.54D-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 -0.002856077 -0.000078049 0.001714179 2 6 -0.001886781 -0.000009074 0.001173925 3 6 -0.001886786 0.000008787 0.001173973 4 6 -0.002855958 0.000077587 0.001714056 5 6 -0.000612274 0.000030264 0.000455186 6 6 -0.000612348 -0.000030397 0.000455217 7 1 -0.000388500 0.000016518 0.000234923 8 1 -0.000036940 -0.000006035 0.000146081 9 1 -0.000036962 0.000006072 0.000146090 10 1 -0.000388474 -0.000016570 0.000234910 11 1 0.000005780 -0.000003584 0.000004576 12 1 0.000005766 0.000003584 0.000004576 13 1 -0.000153988 0.000018789 -0.000039967 14 1 -0.000153966 -0.000018853 -0.000039938 15 6 0.001427047 0.000000895 -0.000872346 16 6 0.003074432 0.000008418 -0.002386078 17 6 0.003074209 -0.000007891 -0.002385816 18 6 0.001427072 -0.000000689 -0.000872317 19 8 0.000689387 0.000000036 -0.000074334 20 1 0.000310505 0.000002897 -0.000248289 21 1 0.000310456 -0.000002840 -0.000248239 22 8 0.000772564 -0.000044826 -0.000145467 23 8 0.000771836 0.000044962 -0.000144900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074432 RMS 0.001019189 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.57143 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759404 -1.408373 0.341206 2 6 0 -1.125371 -0.760769 1.514752 3 6 0 -1.125679 0.761124 1.514531 4 6 0 -1.759879 1.408131 0.340746 5 6 0 -2.375739 0.723653 -0.637783 6 6 0 -2.375505 -0.724422 -0.637540 7 1 0 -1.719950 -2.509533 0.334823 8 1 0 -1.661199 -1.126081 2.435165 9 1 0 -1.661737 1.126488 2.434790 10 1 0 -1.720782 2.509301 0.333996 11 1 0 -2.879687 1.231736 -1.473367 12 1 0 -2.879306 -1.232949 -1.472942 13 1 0 -0.065098 -1.131475 1.603907 14 1 0 -0.065565 1.132282 1.603671 15 6 0 1.474364 -1.137140 -0.301929 16 6 0 0.517717 -0.675378 -1.354987 17 6 0 0.517579 0.675278 -1.355041 18 6 0 1.474120 1.137321 -0.302011 19 8 0 2.035866 0.000173 0.315054 20 1 0 -0.054434 -1.379024 -1.960415 21 1 0 -0.054716 1.378759 -1.960526 22 8 0 1.836351 2.223224 0.112575 23 8 0 1.836842 -2.222935 0.112723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482767 0.000000 3 C 2.546569 1.521893 0.000000 4 C 2.816504 2.546570 1.482767 0.000000 5 C 2.425660 2.898334 2.489279 1.343620 0.000000 6 C 1.343620 2.489281 2.898331 2.425659 1.448076 7 H 1.101885 2.191787 3.527331 3.917872 3.439406 8 H 2.115183 1.125932 2.167001 3.289158 3.657198 9 H 3.289096 2.167002 1.125933 2.115177 3.180060 10 H 3.917871 3.527330 2.191788 1.101885 2.135852 11 H 3.393801 3.997069 3.496506 2.139180 1.100141 12 H 2.139179 3.496507 3.997065 3.393801 2.186175 13 H 2.131140 1.126743 2.171348 3.304157 3.715608 14 H 3.304215 2.171346 1.126742 2.131144 3.244688 15 C 3.308238 3.193839 3.696371 4.165544 4.289364 16 C 2.932513 3.307935 3.605333 3.521926 3.292986 17 C 3.521862 3.605168 3.307887 2.932504 2.981290 18 C 4.165328 3.696042 3.193791 3.308356 3.886551 19 O 4.048303 3.465794 3.466000 4.048541 4.570950 20 H 2.864479 3.688622 4.219366 3.996513 3.399862 21 H 3.996503 4.219176 3.688422 2.864314 2.750629 22 O 5.115684 4.431943 3.588432 3.694497 4.533592 23 O 3.694414 3.588638 4.432404 5.115959 5.195333 6 7 8 9 10 6 C 0.000000 7 H 2.135852 0.000000 8 H 3.180107 2.515716 0.000000 9 H 3.657123 4.199274 2.252569 0.000000 10 H 3.439406 5.018834 4.199341 2.515749 0.000000 11 H 2.186175 4.314120 4.724472 4.094895 2.498358 12 H 1.100141 2.498357 4.094937 4.724382 4.314121 13 H 3.244651 2.499631 1.799599 2.887562 4.196333 14 H 3.715670 4.196402 2.887497 1.799599 2.499600 15 C 3.886445 3.534481 4.162158 4.738013 4.889773 16 C 2.981253 3.350633 4.395004 4.728546 4.243315 17 C 3.293008 4.243254 4.728386 4.394978 3.350634 18 C 4.289321 4.889497 4.737652 4.162186 3.534718 19 O 4.570850 4.517208 4.408130 4.408416 4.517575 20 H 2.750613 3.052886 4.686875 5.308375 4.812495 21 H 3.399959 4.812530 5.308212 4.686679 3.052660 22 O 5.195289 5.924160 5.370766 4.339600 3.575481 23 O 4.533464 3.575225 4.339714 5.371283 5.924500 11 12 13 14 15 11 H 0.000000 12 H 2.464685 0.000000 13 H 4.793359 4.170979 0.000000 14 H 4.171012 4.793434 2.263757 0.000000 15 C 5.093289 4.509423 2.449936 3.339606 0.000000 16 C 3.897878 3.444498 3.050042 3.515894 1.495770 17 C 3.444570 3.897956 3.515572 3.050064 2.304201 18 C 4.509615 5.093287 3.339034 2.449954 2.274460 19 O 5.373812 5.373680 2.712162 2.712603 1.410473 20 H 3.877543 2.870343 3.572925 4.359988 2.268547 21 H 2.870436 3.877765 4.359652 3.572726 3.379168 22 O 5.073389 6.057757 4.134440 2.651567 3.405128 23 O 6.057729 5.073111 2.651847 4.135161 1.217489 16 17 18 19 20 16 C 0.000000 17 C 1.350656 0.000000 18 C 2.304201 1.495770 0.000000 19 O 2.355882 2.355882 1.410472 0.000000 20 H 1.090421 2.216717 3.379168 3.383682 0.000000 21 H 2.216717 1.090421 2.268547 3.383681 2.757783 22 O 3.506341 2.507827 1.217489 2.241151 4.566021 23 O 2.507827 3.506341 3.405127 2.241151 2.930361 21 22 23 21 H 0.000000 22 O 2.930359 0.000000 23 O 4.566022 4.446159 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443013 0.7816566 0.6296280 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 460.0231360621 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.852071646791E-01 A.U. after 12 cycles Convg = 0.2434D-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=5.12D-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 -0.002593200 -0.000055347 0.001543790 2 6 -0.001787341 -0.000007650 0.001096323 3 6 -0.001787335 0.000007375 0.001096359 4 6 -0.002593058 0.000054924 0.001543668 5 6 -0.000675171 0.000024233 0.000483262 6 6 -0.000675267 -0.000024370 0.000483306 7 1 -0.000343796 0.000015892 0.000205711 8 1 -0.000047283 -0.000005633 0.000131483 9 1 -0.000047303 0.000005662 0.000131489 10 1 -0.000343766 -0.000015938 0.000205697 11 1 -0.000006697 -0.000003094 0.000011651 12 1 -0.000006714 0.000003091 0.000011654 13 1 -0.000147174 0.000016324 -0.000025601 14 1 -0.000147154 -0.000016383 -0.000025576 15 6 0.001329069 0.000001690 -0.000800065 16 6 0.002904338 0.000004904 -0.002222321 17 6 0.002904149 -0.000004413 -0.002222106 18 6 0.001329092 -0.000001492 -0.000800050 19 8 0.000633855 0.000000035 -0.000059364 20 1 0.000304358 0.000002982 -0.000238647 21 1 0.000304316 -0.000002927 -0.000238608 22 8 0.000746360 -0.000042138 -0.000156267 23 8 0.000745724 0.000042271 -0.000155787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904338 RMS 0.000949669 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= -0.0000001457 Current lowest Hessian eigenvalue = 0.0000003251 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.83677 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771792 -1.408613 0.348693 2 6 0 -1.134130 -0.760765 1.520056 3 6 0 -1.134438 0.761118 1.519834 4 6 0 -1.772266 1.408369 0.348232 5 6 0 -2.379356 0.723697 -0.635406 6 6 0 -2.379122 -0.724467 -0.635163 7 1 0 -1.739204 -2.510002 0.346442 8 1 0 -1.664654 -1.126578 2.443171 9 1 0 -1.665193 1.126986 2.442796 10 1 0 -1.740034 2.509767 0.345614 11 1 0 -2.880619 1.231619 -1.472694 12 1 0 -2.880239 -1.232832 -1.472269 13 1 0 -0.072893 -1.130769 1.602661 14 1 0 -0.073358 1.131573 1.602426 15 6 0 1.480828 -1.137109 -0.305761 16 6 0 0.531921 -0.675282 -1.365899 17 6 0 0.531782 0.675185 -1.365952 18 6 0 1.480585 1.137291 -0.305842 19 8 0 2.038196 0.000174 0.314934 20 1 0 -0.036901 -1.378926 -1.974463 21 1 0 -0.037185 1.378664 -1.974571 22 8 0 1.839136 2.223128 0.112000 23 8 0 1.839624 -2.222839 0.112150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482704 0.000000 3 C 2.546669 1.521883 0.000000 4 C 2.816982 2.546670 1.482704 0.000000 5 C 2.425765 2.898315 2.489234 1.343458 0.000000 6 C 1.343458 2.489235 2.898313 2.425764 1.448164 7 H 1.101873 2.191646 3.527437 3.918511 3.439569 8 H 2.116095 1.125796 2.167274 3.290335 3.662234 9 H 3.290273 2.167275 1.125797 2.116090 3.185593 10 H 3.918510 3.527437 2.191646 1.101872 2.135692 11 H 3.393785 3.997045 3.496533 2.139032 1.100136 12 H 2.139032 3.496534 3.997041 3.393784 2.186145 13 H 2.129763 1.126921 2.170938 3.302829 3.710494 14 H 3.302888 2.170936 1.126920 2.129767 3.239118 15 C 3.328898 3.211425 3.711561 4.182080 4.297941 16 C 2.963898 3.333431 3.628698 3.548116 3.311540 17 C 3.548052 3.628533 3.333382 2.963887 3.001795 18 C 4.181866 3.711233 3.211377 3.329015 3.896000 19 O 4.062245 3.477787 3.477992 4.062481 4.576178 20 H 2.899617 3.714524 4.241991 4.021867 3.420700 21 H 4.021857 4.241799 3.714323 2.899449 2.776348 22 O 5.126829 4.441458 3.600224 3.709699 4.539007 23 O 3.709615 3.600427 4.441916 5.127101 5.200069 6 7 8 9 10 6 C 0.000000 7 H 2.135692 0.000000 8 H 3.185639 2.513104 0.000000 9 H 3.662159 4.198554 2.253564 0.000000 10 H 3.439568 5.019769 4.198623 2.513137 0.000000 11 H 2.186145 4.314141 4.730080 4.101130 2.498167 12 H 1.100136 2.498166 4.101171 4.729991 4.314141 13 H 3.239079 2.501392 1.800049 2.887681 4.196787 14 H 3.710558 4.196856 2.887615 1.800050 2.501360 15 C 3.895895 3.560731 4.177415 4.751646 4.908966 16 C 3.001760 3.384718 4.420138 4.752014 4.270315 17 C 3.311562 4.270256 4.751852 4.420111 3.384715 18 C 4.297899 4.908692 4.751284 4.177443 3.560964 19 O 4.576078 4.535496 4.417020 4.417306 4.535860 20 H 2.776336 3.092534 4.714737 5.333207 4.837907 21 H 3.420796 4.837943 5.333042 4.714540 3.092305 22 O 5.200027 5.938181 5.378795 4.349075 3.598221 23 O 4.538879 3.597967 4.349185 5.379310 5.938519 11 12 13 14 15 11 H 0.000000 12 H 2.464452 0.000000 13 H 4.787693 4.164949 0.000000 14 H 4.164983 4.787770 2.262342 0.000000 15 C 5.098513 4.515397 2.460928 3.347177 0.000000 16 C 3.910640 3.459048 3.063595 3.527328 1.495862 17 C 3.459117 3.910719 3.527005 3.063618 2.304150 18 C 4.515588 5.098512 3.346606 2.460947 2.274401 19 O 5.376506 5.376375 2.719186 2.719626 1.410437 20 H 3.892743 2.891040 3.585902 4.370133 2.268599 21 H 2.891128 3.892965 4.369796 3.585704 3.379113 22 O 5.076459 6.060204 4.138424 2.659041 3.405012 23 O 6.060174 5.076181 2.659316 4.139143 1.217453 16 17 18 19 20 16 C 0.000000 17 C 1.350467 0.000000 18 C 2.304150 1.495862 0.000000 19 O 2.355908 2.355908 1.410436 0.000000 20 H 1.090423 2.216542 3.379113 3.383678 0.000000 21 H 2.216542 1.090423 2.268599 3.383678 2.757589 22 O 3.506249 2.507917 1.217454 2.241057 4.565921 23 O 2.507917 3.506249 3.405011 2.241057 2.930442 21 22 23 21 H 0.000000 22 O 2.930441 0.000000 23 O 4.565921 4.445967 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415270 0.7759022 0.6267193 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 459.4413687528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.858237912208E-01 A.U. after 12 cycles Convg = 0.2345D-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 -0.002352763 -0.000038463 0.001389787 2 6 -0.001682017 -0.000006361 0.001017898 3 6 -0.001682002 0.000006098 0.001017925 4 6 -0.002352602 0.000038078 0.001389667 5 6 -0.000735451 0.000018757 0.000506830 6 6 -0.000735561 -0.000018898 0.000506883 7 1 -0.000303374 0.000014485 0.000179689 8 1 -0.000054635 -0.000005144 0.000118216 9 1 -0.000054652 0.000005167 0.000118221 10 1 -0.000303343 -0.000014526 0.000179675 11 1 -0.000018955 -0.000002638 0.000018103 12 1 -0.000018975 0.000002634 0.000018107 13 1 -0.000139489 0.000014046 -0.000013896 14 1 -0.000139470 -0.000014100 -0.000013874 15 6 0.001238677 0.000002492 -0.000734439 16 6 0.002751234 0.000001979 -0.002075882 17 6 0.002751079 -0.000001518 -0.002075711 18 6 0.001238700 -0.000002304 -0.000734433 19 8 0.000570316 0.000000035 -0.000035288 20 1 0.000297654 0.000003327 -0.000228370 21 1 0.000297620 -0.000003274 -0.000228339 22 8 0.000714278 -0.000039037 -0.000160586 23 8 0.000713729 0.000039165 -0.000160183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751234 RMS 0.000886062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.10210 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783841 -1.408792 0.355907 2 6 0 -1.142936 -0.760761 1.525321 3 6 0 -1.143244 0.761113 1.525100 4 6 0 -1.784315 1.408546 0.355446 5 6 0 -2.383534 0.723731 -0.632721 6 6 0 -2.383300 -0.724501 -0.632477 7 1 0 -1.757404 -2.510332 0.357314 8 1 0 -1.668675 -1.127040 2.450834 9 1 0 -1.669214 1.127449 2.450459 10 1 0 -1.758232 2.510095 0.356484 11 1 0 -2.882366 1.231512 -1.471535 12 1 0 -2.881987 -1.232725 -1.471110 13 1 0 -0.080852 -1.130116 1.601974 14 1 0 -0.081316 1.130918 1.601741 15 6 0 1.487293 -1.137078 -0.309525 16 6 0 0.546356 -0.675197 -1.376841 17 6 0 0.546216 0.675102 -1.376893 18 6 0 1.487050 1.137261 -0.309607 19 8 0 2.040428 0.000174 0.314919 20 1 0 -0.018593 -1.378870 -1.988966 21 1 0 -0.018879 1.378610 -1.989073 22 8 0 1.841980 2.223036 0.111378 23 8 0 1.842467 -2.222746 0.111529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482643 0.000000 3 C 2.546736 1.521874 0.000000 4 C 2.817338 2.546736 1.482643 0.000000 5 C 2.425834 2.898265 2.489157 1.343320 0.000000 6 C 1.343320 2.489158 2.898263 2.425833 1.448232 7 H 1.101858 2.191532 3.527502 3.918971 3.439676 8 H 2.116924 1.125671 2.167529 3.291385 3.666699 9 H 3.291323 2.167530 1.125672 2.116918 3.190492 10 H 3.918970 3.527502 2.191532 1.101858 2.135562 11 H 3.393745 3.996988 3.496519 2.138906 1.100130 12 H 2.138906 3.496519 3.996986 3.393745 2.186109 13 H 2.128501 1.127086 2.170561 3.301579 3.705800 14 H 3.301638 2.170559 1.127085 2.128504 3.234010 15 C 3.349171 3.228991 3.726755 4.198310 4.307013 16 C 2.995061 3.359103 3.652258 3.574188 3.330910 17 C 3.574126 3.652093 3.359053 2.995048 3.023175 18 C 4.198097 3.726429 3.228944 3.349286 3.905999 19 O 4.075769 3.489685 3.489890 4.076004 4.581811 20 H 2.935205 3.741179 4.265328 4.047681 3.442858 21 H 4.047670 4.265135 3.740977 2.935034 2.803596 22 O 5.137757 4.451068 3.612118 3.724645 4.544950 23 O 3.724560 3.612318 4.451524 5.138027 5.205258 6 7 8 9 10 6 C 0.000000 7 H 2.135562 0.000000 8 H 3.190538 2.510817 0.000000 9 H 3.666625 4.197915 2.254489 0.000000 10 H 3.439675 5.020427 4.197984 2.510850 0.000000 11 H 2.186109 4.314119 4.735060 4.106654 2.498020 12 H 1.100130 2.498019 4.106695 4.734971 4.314119 13 H 3.233970 2.502999 1.800487 2.887806 4.197140 14 H 3.705865 4.197210 2.887739 1.800488 2.502967 15 C 3.905894 3.585883 4.192829 4.765411 4.927360 16 C 3.023143 3.417941 4.445404 4.775616 4.296699 17 C 3.330932 4.296641 4.775453 4.445377 3.417934 18 C 4.306973 4.927089 4.765049 4.192859 3.586113 19 O 4.581712 4.552797 4.426080 4.426367 4.553158 20 H 2.803587 3.131884 4.743207 5.358608 4.863283 21 H 3.442952 4.863319 5.358441 4.743009 3.131652 22 O 5.205218 5.951540 5.387093 4.358911 3.619946 23 O 4.544820 3.619694 4.359018 5.387607 5.951875 11 12 13 14 15 11 H 0.000000 12 H 2.464237 0.000000 13 H 4.782492 4.159415 0.000000 14 H 4.159450 4.782570 2.261034 0.000000 15 C 5.104352 4.522061 2.472440 3.355187 0.000000 16 C 3.924364 3.474659 3.077934 3.539487 1.495948 17 C 3.474726 3.924444 3.539164 3.077958 2.304105 18 C 4.522251 5.104352 3.354618 2.472460 2.274340 19 O 5.379731 5.379601 2.726517 2.726956 1.410401 20 H 3.909350 2.913513 3.600084 4.381340 2.268629 21 H 2.913595 3.909571 4.381001 3.599888 3.379072 22 O 5.080175 6.063203 4.142800 2.667016 3.404898 23 O 6.063170 5.079897 2.667287 4.143517 1.217419 16 17 18 19 20 16 C 0.000000 17 C 1.350299 0.000000 18 C 2.304105 1.495948 0.000000 19 O 2.355935 2.355934 1.410400 0.000000 20 H 1.090422 2.216403 3.379072 3.383669 0.000000 21 H 2.216403 1.090422 2.268629 3.383669 2.757480 22 O 3.506165 2.507999 1.217420 2.240966 4.565841 23 O 2.507999 3.506165 3.404897 2.240966 2.930487 21 22 23 21 H 0.000000 22 O 2.930486 0.000000 23 O 4.565841 4.445782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388364 0.7701447 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 458.8592711446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.863991772524E-01 A.U. after 11 cycles Convg = 0.9784D-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 -0.002134161 -0.000026242 0.001251326 2 6 -0.001573164 -0.000005228 0.000939751 3 6 -0.001573144 0.000004979 0.000939771 4 6 -0.002133987 0.000025892 0.001251210 5 6 -0.000791832 0.000013866 0.000526036 6 6 -0.000791953 -0.000014012 0.000526096 7 1 -0.000267113 0.000012611 0.000156695 8 1 -0.000059333 -0.000004596 0.000106179 9 1 -0.000059348 0.000004614 0.000106181 10 1 -0.000267083 -0.000012647 0.000156682 11 1 -0.000030780 -0.000002216 0.000023920 12 1 -0.000030802 0.000002211 0.000023926 13 1 -0.000131221 0.000011971 -0.000004672 14 1 -0.000131204 -0.000012020 -0.000004652 15 6 0.001155221 0.000003259 -0.000674849 16 6 0.002613400 -0.000000479 -0.001944629 17 6 0.002613283 0.000000912 -0.001944502 18 6 0.001155244 -0.000003080 -0.000674854 19 8 0.000501513 0.000000031 -0.000005493 20 1 0.000290622 0.000003896 -0.000217789 21 1 0.000290597 -0.000003845 -0.000217766 22 8 0.000677856 -0.000035871 -0.000159453 23 8 0.000677391 0.000035993 -0.000159115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613400 RMS 0.000828073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.36743 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795539 -1.408921 0.362844 2 6 0 -1.151720 -0.760758 1.530509 3 6 0 -1.152027 0.761109 1.530288 4 6 0 -1.796011 1.408673 0.362382 5 6 0 -2.388298 0.723755 -0.629725 6 6 0 -2.388065 -0.724526 -0.629481 7 1 0 -1.774543 -2.510554 0.367447 8 1 0 -1.673155 -1.127461 2.458149 9 1 0 -1.673696 1.127872 2.457774 10 1 0 -1.775370 2.510314 0.366616 11 1 0 -2.884995 1.231413 -1.469871 12 1 0 -2.884618 -1.232627 -1.469446 13 1 0 -0.088895 -1.129521 1.601777 14 1 0 -0.089358 1.130319 1.601545 15 6 0 1.493749 -1.137047 -0.313219 16 6 0 0.561034 -0.675120 -1.387821 17 6 0 0.560894 0.675028 -1.387873 18 6 0 1.493506 1.137231 -0.313301 19 8 0 2.042513 0.000174 0.315046 20 1 0 0.000453 -1.378852 -2.003876 21 1 0 0.000166 1.378596 -2.003982 22 8 0 1.844857 2.222950 0.110727 23 8 0 1.845341 -2.222659 0.110880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482586 0.000000 3 C 2.546775 1.521867 0.000000 4 C 2.817594 2.546776 1.482586 0.000000 5 C 2.425873 2.898192 2.489059 1.343202 0.000000 6 C 1.343202 2.489060 2.898190 2.425873 1.448281 7 H 1.101843 2.191440 3.527535 3.919289 3.439739 8 H 2.117664 1.125559 2.167763 3.292311 3.670613 9 H 3.292248 2.167765 1.125559 2.117659 3.194780 10 H 3.919289 3.527535 2.191440 1.101843 2.135455 11 H 3.393689 3.996908 3.496473 2.138798 1.100123 12 H 2.138798 3.496473 3.996906 3.393688 2.186068 13 H 2.127358 1.127236 2.170217 3.300421 3.701552 14 H 3.300481 2.170215 1.127235 2.127362 3.229393 15 C 3.369035 3.246450 3.741878 4.214220 4.316602 16 C 3.026009 3.384895 3.675962 3.600148 3.351138 17 C 3.600087 3.675797 3.384845 3.025993 3.045472 18 C 4.214010 3.741553 3.246404 3.369147 3.916566 19 O 4.088823 3.501355 3.501560 4.089056 4.587837 20 H 2.971171 3.768478 4.289285 4.073912 3.466321 21 H 4.073901 4.289091 3.768276 2.970999 2.832342 22 O 5.148449 4.460691 3.624010 3.739291 4.551423 23 O 3.739206 3.624207 4.461144 5.148716 5.210907 6 7 8 9 10 6 C 0.000000 7 H 2.135455 0.000000 8 H 3.194826 2.508836 0.000000 9 H 3.670538 4.197354 2.255334 0.000000 10 H 3.439738 5.020868 4.197424 2.508869 0.000000 11 H 2.186068 4.314065 4.739429 4.111492 2.497908 12 H 1.100123 2.497907 4.111533 4.739340 4.314065 13 H 3.229352 2.504442 1.800905 2.887932 4.197406 14 H 3.701619 4.197476 2.887864 1.800905 2.504410 15 C 3.916463 3.609926 4.208309 4.779223 4.944953 16 C 3.045441 3.450320 4.470761 4.799313 4.322479 17 C 3.351160 4.322424 4.799149 4.470734 3.450310 18 C 4.316562 4.944684 4.778861 4.208339 3.610152 19 O 4.587739 4.569072 4.435160 4.435448 4.569430 20 H 2.832336 3.170889 4.772194 5.384493 4.888599 21 H 3.466414 4.888635 5.384324 4.771996 3.170654 22 O 5.210868 5.964228 5.395559 4.368986 3.640618 23 O 4.551293 3.640367 4.369090 5.396072 5.964560 11 12 13 14 15 11 H 0.000000 12 H 2.464040 0.000000 13 H 4.777783 4.154408 0.000000 14 H 4.154443 4.777863 2.259841 0.000000 15 C 5.110856 4.529470 2.484357 3.363555 0.000000 16 C 3.939127 3.491417 3.092990 3.552314 1.496029 17 C 3.491481 3.939207 3.551990 3.093015 2.304065 18 C 4.529658 5.110858 3.362987 2.484380 2.274278 19 O 5.383513 5.383384 2.734006 2.734444 1.410365 20 H 3.927398 2.937794 3.615368 4.393526 2.268639 21 H 2.937872 3.927619 4.393186 3.615173 3.379042 22 O 5.084578 6.066785 4.147491 2.675363 3.404788 23 O 6.066751 5.084300 2.675630 4.148205 1.217387 16 17 18 19 20 16 C 0.000000 17 C 1.350148 0.000000 18 C 2.304065 1.496029 0.000000 19 O 2.355962 2.355962 1.410364 0.000000 20 H 1.090419 2.216298 3.379042 3.383655 0.000000 21 H 2.216298 1.090419 2.268639 3.383655 2.757448 22 O 3.506088 2.508072 1.217387 2.240881 4.565780 23 O 2.508072 3.506088 3.404788 2.240881 2.930498 21 22 23 21 H 0.000000 22 O 2.930497 0.000000 23 O 4.565780 4.445609 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362298 0.7643992 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 458.2781863244 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.869371969987E-01 A.U. after 11 cycles Convg = 0.8965D-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 -0.001936864 -0.000017649 0.001127593 2 6 -0.001463024 -0.000004267 0.000862969 3 6 -0.001463000 0.000004031 0.000862984 4 6 -0.001936684 0.000017331 0.001127480 5 6 -0.000843116 0.000009606 0.000541108 6 6 -0.000843242 -0.000009755 0.000541170 7 1 -0.000234882 0.000010538 0.000136551 8 1 -0.000061705 -0.000004016 0.000095296 9 1 -0.000061718 0.000004029 0.000095298 10 1 -0.000234850 -0.000010570 0.000136537 11 1 -0.000041932 -0.000001830 0.000029094 12 1 -0.000041954 0.000001823 0.000029100 13 1 -0.000122628 0.000010113 0.000002258 14 1 -0.000122613 -0.000010156 0.000002277 15 6 0.001078184 0.000003982 -0.000620786 16 6 0.002489358 -0.000002571 -0.001826768 17 6 0.002489258 0.000002978 -0.001826665 18 6 0.001078209 -0.000003814 -0.000620799 19 8 0.000429913 0.000000030 0.000027160 20 1 0.000283445 0.000004645 -0.000207163 21 1 0.000283425 -0.000004596 -0.000207146 22 8 0.000638404 -0.000032871 -0.000153913 23 8 0.000638016 0.000032988 -0.000153634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489358 RMS 0.000775455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.63276 # 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 -1.806879 -1.409011 0.369501 2 6 0 -1.160411 -0.760756 1.535582 3 6 0 -1.160718 0.761105 1.535361 4 6 0 -1.807351 1.408762 0.369039 5 6 0 -2.393664 0.723771 -0.626423 6 6 0 -2.393432 -0.724544 -0.626179 7 1 0 -1.790632 -2.510693 0.376865 8 1 0 -1.677980 -1.127839 2.465114 9 1 0 -1.678521 1.128251 2.464739 10 1 0 -1.791457 2.510451 0.376033 11 1 0 -2.888555 1.231322 -1.467691 12 1 0 -2.888180 -1.232536 -1.467264 13 1 0 -0.096944 -1.128984 1.601987 14 1 0 -0.097406 1.129780 1.601756 15 6 0 1.500187 -1.137015 -0.316840 16 6 0 0.575965 -0.675051 -1.398845 17 6 0 0.575824 0.674961 -1.398896 18 6 0 1.499944 1.137201 -0.316921 19 8 0 2.044410 0.000174 0.315341 20 1 0 0.020201 -1.378868 -2.019144 21 1 0 0.019913 1.378615 -2.019248 22 8 0 1.847737 2.222870 0.110067 23 8 0 1.848220 -2.222579 0.110221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.546794 1.521861 0.000000 4 C 2.817773 2.546794 1.482532 0.000000 5 C 2.425890 2.898103 2.488948 1.343101 0.000000 6 C 1.343101 2.488948 2.898101 2.425890 1.448315 7 H 1.101826 2.191365 3.527544 3.919498 3.439767 8 H 2.118316 1.125459 2.167974 3.293116 3.673999 9 H 3.293053 2.167976 1.125459 2.118311 3.198487 10 H 3.919498 3.527544 2.191365 1.101826 2.135368 11 H 3.393620 3.996812 3.496405 2.138706 1.100116 12 H 2.138706 3.496405 3.996810 3.393620 2.186024 13 H 2.126339 1.127371 2.169907 3.299365 3.697762 14 H 3.299426 2.169904 1.127370 2.126343 3.225279 15 C 3.388471 3.263713 3.756851 4.229801 4.326713 16 C 3.056745 3.410749 3.699754 3.626001 3.372245 17 C 3.625941 3.699589 3.410699 3.056727 3.068706 18 C 4.229592 3.756527 3.263667 3.388582 3.927709 19 O 4.101361 3.512674 3.512878 4.101592 4.594237 20 H 3.007450 3.796312 4.313764 4.100517 3.491061 21 H 4.100507 4.313570 3.796111 3.007277 2.862539 22 O 5.158884 4.470243 3.635798 3.753599 4.558421 23 O 3.753514 3.635992 4.470694 5.159149 5.217011 6 7 8 9 10 6 C 0.000000 7 H 2.135368 0.000000 8 H 3.198533 2.507141 0.000000 9 H 3.673924 4.196868 2.256091 0.000000 10 H 3.439767 5.021144 4.196938 2.507174 0.000000 11 H 2.186024 4.313989 4.743215 4.115678 2.497822 12 H 1.100116 2.497821 4.115719 4.743125 4.313989 13 H 3.225237 2.505718 1.801295 2.888051 4.197598 14 H 3.697830 4.197668 2.887983 1.801296 2.505685 15 C 3.927607 3.632865 4.223754 4.792995 4.961754 16 C 3.068677 3.481883 4.496161 4.823058 4.347677 17 C 3.372267 4.347624 4.822893 4.496134 3.481869 18 C 4.326674 4.961488 4.792633 4.223785 3.633087 19 O 4.594139 4.584298 4.444111 4.444399 4.584653 20 H 2.862537 3.209518 4.801604 5.410777 4.913835 21 H 3.491153 4.913873 5.410606 4.801406 3.209281 22 O 5.216974 5.976247 5.404089 4.379174 3.660215 23 O 4.558290 3.659966 4.379276 5.404601 5.976577 11 12 13 14 15 11 H 0.000000 12 H 2.463858 0.000000 13 H 4.773580 4.149943 0.000000 14 H 4.149979 4.773661 2.258764 0.000000 15 C 5.118060 4.537661 2.496555 3.372191 0.000000 16 C 3.954984 3.509383 3.108674 3.565733 1.496106 17 C 3.509444 3.955066 3.565408 3.108700 2.304029 18 C 4.537847 5.118063 3.371625 2.496579 2.274216 19 O 5.387863 5.387736 2.741505 2.741942 1.410330 20 H 3.946905 2.963893 3.631633 4.406593 2.268632 21 H 2.963966 3.947125 4.406252 3.631440 3.379024 22 O 5.089691 6.070973 4.152413 2.683946 3.404683 23 O 6.070937 5.089413 2.684208 4.153125 1.217356 16 17 18 19 20 16 C 0.000000 17 C 1.350012 0.000000 18 C 2.304029 1.496106 0.000000 19 O 2.355991 2.355990 1.410329 0.000000 20 H 1.090414 2.216222 3.379024 3.383637 0.000000 21 H 2.216222 1.090414 2.268632 3.383636 2.757483 22 O 3.506018 2.508138 1.217357 2.240802 4.565736 23 O 2.508138 3.506018 3.404682 2.240802 2.930478 21 22 23 21 H 0.000000 22 O 2.930477 0.000000 23 O 4.565736 4.445448 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337079 0.7586812 0.6177592 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 457.6995569904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.874415177976E-01 A.U. after 11 cycles Convg = 0.8616D-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 -0.001760184 -0.000011782 0.001017682 2 6 -0.001353594 -0.000003469 0.000788521 3 6 -0.001353568 0.000003248 0.000788533 4 6 -0.001759998 0.000011493 0.001017573 5 6 -0.000888255 0.000006017 0.000552337 6 6 -0.000888386 -0.000006170 0.000552402 7 1 -0.000206528 0.000008480 0.000119066 8 1 -0.000062085 -0.000003430 0.000085501 9 1 -0.000062098 0.000003440 0.000085501 10 1 -0.000206497 -0.000008507 0.000119051 11 1 -0.000052213 -0.000001486 0.000033644 12 1 -0.000052235 0.000001477 0.000033651 13 1 -0.000113933 0.000008477 0.000007113 14 1 -0.000113920 -0.000008516 0.000007132 15 6 0.001007176 0.000004645 -0.000571884 16 6 0.002377693 -0.000004361 -0.001720677 17 6 0.002377621 0.000004747 -0.001720604 18 6 0.001007201 -0.000004489 -0.000571902 19 8 0.000357635 0.000000026 0.000060384 20 1 0.000276255 0.000005523 -0.000196677 21 1 0.000276239 -0.000005476 -0.000196665 22 8 0.000596996 -0.000030187 -0.000144956 23 8 0.000596678 0.000030299 -0.000144726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377693 RMS 0.000727935 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: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 6.89809 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817863 -1.409072 0.375884 2 6 0 -1.168946 -0.760754 1.540504 3 6 0 -1.169253 0.761102 1.540283 4 6 0 -1.818333 1.408821 0.375421 5 6 0 -2.399633 0.723781 -0.622826 6 6 0 -2.399402 -0.724555 -0.622582 7 1 0 -1.805702 -2.510772 0.385602 8 1 0 -1.683028 -1.128172 2.471731 9 1 0 -1.683571 1.128585 2.471356 10 1 0 -1.806524 2.510527 0.384768 11 1 0 -2.893074 1.231238 -1.464992 12 1 0 -2.892701 -1.232453 -1.464565 13 1 0 -0.104923 -1.128506 1.602513 14 1 0 -0.105384 1.129299 1.602283 15 6 0 1.506595 -1.136984 -0.320384 16 6 0 0.591149 -0.674989 -1.409910 17 6 0 0.591008 0.674901 -1.409961 18 6 0 1.506352 1.137170 -0.320465 19 8 0 2.046080 0.000174 0.315825 20 1 0 0.040607 -1.378912 -2.034719 21 1 0 0.040317 1.378662 -2.034822 22 8 0 1.850595 2.222797 0.109416 23 8 0 1.851077 -2.222505 0.109572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482481 0.000000 3 C 2.546797 1.521856 0.000000 4 C 2.817893 2.546798 1.482481 0.000000 5 C 2.425890 2.898005 2.488829 1.343014 0.000000 6 C 1.343014 2.488829 2.898004 2.425890 1.448336 7 H 1.101809 2.191305 3.527537 3.919626 3.439769 8 H 2.118882 1.125371 2.168160 3.293806 3.676893 9 H 3.293742 2.168162 1.125372 2.118876 3.201652 10 H 3.919626 3.527537 2.191305 1.101809 2.135295 11 H 3.393545 3.996706 3.496322 2.138627 1.100109 12 H 2.138627 3.496322 3.996705 3.393544 2.185977 13 H 2.125441 1.127489 2.169629 3.298417 3.694428 14 H 3.298479 2.169627 1.127488 2.125445 3.221666 15 C 3.407468 3.280696 3.771601 4.245045 4.337342 16 C 3.087277 3.436602 3.723575 3.651749 3.394236 17 C 3.651691 3.723411 3.436552 3.087256 3.092879 18 C 4.244839 3.771278 3.280651 3.407577 3.939420 19 O 4.113349 3.523527 3.523731 4.113579 4.600983 20 H 3.043982 3.824572 4.338670 4.127455 3.517034 21 H 4.127445 4.338476 3.824371 3.043807 2.894125 22 O 5.169049 4.479645 3.647385 3.767539 4.565924 23 O 3.767454 3.647577 4.480094 5.169310 5.223556 6 7 8 9 10 6 C 0.000000 7 H 2.135295 0.000000 8 H 3.201698 2.505706 0.000000 9 H 3.676818 4.196451 2.256757 0.000000 10 H 3.439769 5.021299 4.196522 2.505740 0.000000 11 H 2.185977 4.313898 4.746453 4.119256 2.497756 12 H 1.100109 2.497755 4.119297 4.746364 4.313898 13 H 3.221623 2.506827 1.801654 2.888161 4.197727 14 H 3.694498 4.197798 2.888092 1.801655 2.506793 15 C 3.939319 3.654725 4.239065 4.806638 4.977784 16 C 3.092853 3.512671 4.521548 4.846798 4.372324 17 C 3.394259 4.372274 4.846633 4.521522 3.512654 18 C 4.337304 4.977521 4.806275 4.239097 3.654943 19 O 4.600886 4.598472 4.452791 4.453080 4.598825 20 H 2.894125 3.247755 4.831343 5.437374 4.938982 21 H 3.517126 4.939022 5.437201 4.831145 3.247515 22 O 5.223521 5.987609 5.412580 4.389349 3.678740 23 O 4.565794 3.678494 4.389449 5.413091 5.987935 11 12 13 14 15 11 H 0.000000 12 H 2.463692 0.000000 13 H 4.769882 4.146019 0.000000 14 H 4.146057 4.769965 2.257805 0.000000 15 C 5.125982 4.546654 2.508902 3.381000 0.000000 16 C 3.971970 3.528592 3.124882 3.579654 1.496178 17 C 3.528649 3.972053 3.579329 3.124909 2.303998 18 C 4.546839 5.125987 3.380435 2.508927 2.274155 19 O 5.392780 5.392654 2.748872 2.749309 1.410296 20 H 3.967866 2.991792 3.648744 4.420432 2.268611 21 H 2.991860 3.968087 4.420089 3.648554 3.379015 22 O 5.095523 6.075774 4.157477 2.692628 3.404584 23 O 6.075736 5.095246 2.692887 4.158186 1.217327 16 17 18 19 20 16 C 0.000000 17 C 1.349890 0.000000 18 C 2.303998 1.496178 0.000000 19 O 2.356020 2.356020 1.410295 0.000000 20 H 1.090408 2.216171 3.379015 3.383616 0.000000 21 H 2.216171 1.090408 2.268611 3.383616 2.757574 22 O 3.505955 2.508196 1.217327 2.240730 4.565707 23 O 2.508197 3.505955 3.404583 2.240730 2.930432 21 22 23 21 H 0.000000 22 O 2.930431 0.000000 23 O 4.565707 4.445302 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312710 0.7530061 0.6147230 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 457.1248762558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.879155687398E-01 A.U. after 11 cycles Convg = 0.8232D-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 -0.001603150 -0.000007872 0.000920583 2 6 -0.001246598 -0.000002838 0.000717218 3 6 -0.001246576 0.000002631 0.000717231 4 6 -0.001602965 0.000007610 0.000920478 5 6 -0.000926472 0.000003127 0.000560064 6 6 -0.000926605 -0.000003283 0.000560129 7 1 -0.000181838 0.000006591 0.000104018 8 1 -0.000060806 -0.000002861 0.000076729 9 1 -0.000060818 0.000002868 0.000076730 10 1 -0.000181807 -0.000006615 0.000104003 11 1 -0.000061444 -0.000001186 0.000037592 12 1 -0.000061467 0.000001177 0.000037601 13 1 -0.000105322 0.000007066 0.000010137 14 1 -0.000105310 -0.000007101 0.000010155 15 6 0.000941811 0.000005265 -0.000527754 16 6 0.002277039 -0.000005904 -0.001624874 17 6 0.002276976 0.000006268 -0.001624817 18 6 0.000941834 -0.000005116 -0.000527771 19 8 0.000286459 0.000000024 0.000092346 20 1 0.000269135 0.000006478 -0.000186458 21 1 0.000269125 -0.000006432 -0.000186450 22 8 0.000554528 -0.000027891 -0.000133540 23 8 0.000554270 0.000027993 -0.000133350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277039 RMS 0.000685180 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: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.16342 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828497 -1.409111 0.382000 2 6 0 -1.177266 -0.760753 1.545244 3 6 0 -1.177573 0.761099 1.545023 4 6 0 -1.828966 1.408858 0.381536 5 6 0 -2.406193 0.723786 -0.618948 6 6 0 -2.405963 -0.724560 -0.618703 7 1 0 -1.819804 -2.510807 0.393699 8 1 0 -1.688181 -1.128461 2.478008 9 1 0 -1.688724 1.128873 2.477633 10 1 0 -1.820624 2.510561 0.392864 11 1 0 -2.898556 1.231161 -1.461785 12 1 0 -2.898184 -1.232377 -1.461357 13 1 0 -0.112764 -1.128084 1.603257 14 1 0 -0.113225 1.128874 1.603029 15 6 0 1.512960 -1.136954 -0.323848 16 6 0 0.606583 -0.674932 -1.421013 17 6 0 0.606441 0.674847 -1.421064 18 6 0 1.512717 1.137141 -0.323930 19 8 0 2.047495 0.000174 0.316508 20 1 0 0.061624 -1.378978 -2.050549 21 1 0 0.061334 1.378732 -2.050652 22 8 0 1.853404 2.222731 0.108791 23 8 0 1.853884 -2.222439 0.108947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482433 0.000000 3 C 2.546790 1.521852 0.000000 4 C 2.817969 2.546790 1.482433 0.000000 5 C 2.425877 2.897903 2.488709 1.342938 0.000000 6 C 1.342938 2.488709 2.897902 2.425876 1.448346 7 H 1.101793 2.191256 3.527517 3.919695 3.439753 8 H 2.119364 1.125297 2.168321 3.294389 3.679334 9 H 3.294325 2.168323 1.125297 2.119359 3.204321 10 H 3.919695 3.527518 2.191255 1.101792 2.135233 11 H 3.393466 3.996597 3.496232 2.138558 1.100103 12 H 2.138558 3.496232 3.996595 3.393465 2.185928 13 H 2.124661 1.127591 2.169383 3.297579 3.691535 14 H 3.297641 2.169380 1.127590 2.124666 3.218537 15 C 3.426022 3.297324 3.786060 4.259952 4.348471 16 C 3.117610 3.462393 3.747369 3.677399 3.417095 17 C 3.677343 3.747204 3.462343 3.117587 3.117972 18 C 4.259748 3.785739 3.297280 3.426129 3.951678 19 O 4.124765 3.533820 3.534023 4.124993 4.608040 20 H 3.080708 3.853152 4.363907 4.154684 3.544181 21 H 4.154675 4.363713 3.852952 3.080532 2.927015 22 O 5.178930 4.488823 3.658682 3.781088 4.573905 23 O 3.781004 3.658872 4.489270 5.179190 5.230519 6 7 8 9 10 6 C 0.000000 7 H 2.135233 0.000000 8 H 3.204367 2.504506 0.000000 9 H 3.679258 4.196098 2.257334 0.000000 10 H 3.439752 5.021368 4.196170 2.504540 0.000000 11 H 2.185928 4.313799 4.749189 4.122277 2.497704 12 H 1.100103 2.497703 4.122318 4.749099 4.313798 13 H 3.218493 2.507776 1.801979 2.888259 4.197805 14 H 3.691606 4.197877 2.888189 1.801980 2.507742 15 C 3.951578 3.675549 4.254148 4.820067 4.993077 16 C 3.117948 3.542735 4.546867 4.870481 4.396459 17 C 3.417119 4.396411 4.870316 4.546841 3.542714 18 C 4.348434 4.992816 4.819705 4.254180 3.675763 19 O 4.607944 4.611614 4.461073 4.461362 4.611964 20 H 2.927018 3.285599 4.861318 5.464199 4.964034 21 H 3.544273 4.964075 5.464026 4.861121 3.285357 22 O 5.230485 5.998334 5.420931 4.399387 3.696217 23 O 4.573775 3.695974 4.399484 5.421442 5.998658 11 12 13 14 15 11 H 0.000000 12 H 2.463539 0.000000 13 H 4.766672 4.142620 0.000000 14 H 4.142658 4.766756 2.256958 0.000000 15 C 5.134622 4.556449 2.521267 3.389883 0.000000 16 C 3.990095 3.549051 3.141499 3.593977 1.496247 17 C 3.549106 3.990179 3.593652 3.141527 2.303971 18 C 4.556631 5.134629 3.389319 2.521294 2.274095 19 O 5.398247 5.398123 2.755977 2.756412 1.410264 20 H 3.990255 3.021441 3.666559 4.434921 2.268579 21 H 3.021505 3.990477 4.434578 3.666371 3.379015 22 O 5.102063 6.081178 4.162596 2.701277 3.404491 23 O 6.081138 5.101787 2.701533 4.163303 1.217300 16 17 18 19 20 16 C 0.000000 17 C 1.349780 0.000000 18 C 2.303971 1.496247 0.000000 19 O 2.356051 2.356051 1.410263 0.000000 20 H 1.090402 2.216140 3.379015 3.383593 0.000000 21 H 2.216140 1.090402 2.268579 3.383593 2.757710 22 O 3.505897 2.508249 1.217300 2.240664 4.565691 23 O 2.508249 3.505897 3.404490 2.240664 2.930366 21 22 23 21 H 0.000000 22 O 2.930365 0.000000 23 O 4.565691 4.445169 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289193 0.7473883 0.6116776 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 456.5556202615 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.883624933558E-01 A.U. after 11 cycles Convg = 0.7405D-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 -0.001464461 -0.000005305 0.000835156 2 6 -0.001143429 -0.000002351 0.000649684 3 6 -0.001143409 0.000002159 0.000649697 4 6 -0.001464275 0.000005068 0.000835055 5 6 -0.000957266 0.000000920 0.000564628 6 6 -0.000957395 -0.000001078 0.000564691 7 1 -0.000160542 0.000004964 0.000091167 8 1 -0.000058195 -0.000002327 0.000068911 9 1 -0.000058207 0.000002332 0.000068911 10 1 -0.000160512 -0.000004985 0.000091152 11 1 -0.000069503 -0.000000939 0.000040975 12 1 -0.000069526 0.000000927 0.000040984 13 1 -0.000096941 0.000005870 0.000011593 14 1 -0.000096930 -0.000005902 0.000011611 15 6 0.000881681 0.000005831 -0.000488030 16 6 0.002185965 -0.000007233 -0.001537914 17 6 0.002185920 0.000007581 -0.001537876 18 6 0.000881699 -0.000005690 -0.000488048 19 8 0.000217827 0.000000019 0.000121694 20 1 0.000262124 0.000007459 -0.000176579 21 1 0.000262116 -0.000007415 -0.000176574 22 8 0.000511733 -0.000026013 -0.000120521 23 8 0.000511526 0.000026109 -0.000120368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185965 RMS 0.000646778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.42875 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838796 -1.409134 0.387863 2 6 0 -1.185321 -0.760751 1.549777 3 6 0 -1.185629 0.761096 1.549557 4 6 0 -1.839263 1.408879 0.387398 5 6 0 -2.413320 0.723786 -0.614806 6 6 0 -2.413091 -0.724561 -0.614561 7 1 0 -1.833005 -2.510814 0.401210 8 1 0 -1.693321 -1.128706 2.483960 9 1 0 -1.693866 1.129119 2.483584 10 1 0 -1.833822 2.510565 0.400374 11 1 0 -2.904982 1.231091 -1.458086 12 1 0 -2.904612 -1.232308 -1.457657 13 1 0 -0.120407 -1.127715 1.604123 14 1 0 -0.120868 1.128502 1.603896 15 6 0 1.519272 -1.136924 -0.327232 16 6 0 0.622259 -0.674881 -1.432145 17 6 0 0.622117 0.674799 -1.432195 18 6 0 1.519030 1.137113 -0.327314 19 8 0 2.048630 0.000174 0.317394 20 1 0 0.083203 -1.379060 -2.066584 21 1 0 0.082912 1.378817 -2.066686 22 8 0 1.856139 2.222671 0.108205 23 8 0 1.856618 -2.222379 0.108362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482388 0.000000 3 C 2.546774 1.521848 0.000000 4 C 2.818013 2.546775 1.482388 0.000000 5 C 2.425855 2.897801 2.488591 1.342873 0.000000 6 C 1.342873 2.488592 2.897801 2.425854 1.448347 7 H 1.101776 2.191214 3.527491 3.919722 3.439723 8 H 2.119770 1.125234 2.168458 3.294876 3.681368 9 H 3.294811 2.168460 1.125234 2.119764 3.206545 10 H 3.919722 3.527491 2.191214 1.101776 2.135179 11 H 3.393386 3.996488 3.496139 2.138499 1.100096 12 H 2.138499 3.496139 3.996486 3.393386 2.185879 13 H 2.123992 1.127678 2.169166 3.296846 3.689058 14 H 3.296909 2.169163 1.127677 2.123997 3.215863 15 C 3.444137 3.313532 3.800172 4.274526 4.360071 16 C 3.147753 3.488063 3.771079 3.702956 3.440793 17 C 3.702902 3.770915 3.488014 3.147727 3.143947 18 C 4.274323 3.799852 3.313489 3.444242 3.964450 19 O 4.135601 3.543476 3.543678 4.135827 4.615367 20 H 3.117578 3.881949 4.389382 4.182165 3.572428 21 H 4.182157 4.389188 3.881750 3.117401 2.961114 22 O 5.188522 4.497713 3.669611 3.794233 4.582323 23 O 3.794150 3.669800 4.498159 5.188780 5.237865 6 7 8 9 10 6 C 0.000000 7 H 2.135179 0.000000 8 H 3.206592 2.503513 0.000000 9 H 3.681293 4.195801 2.257825 0.000000 10 H 3.439722 5.021380 4.195875 2.503547 0.000000 11 H 2.185879 4.313696 4.751472 4.124799 2.497661 12 H 1.100096 2.497661 4.124840 4.751381 4.313696 13 H 3.215818 2.508576 1.802269 2.888342 4.197842 14 H 3.689130 4.197915 2.888271 1.802269 2.508541 15 C 3.964351 3.695397 4.268913 4.833207 5.007677 16 C 3.143925 3.572137 4.572061 4.894056 4.420128 17 C 3.440817 4.420083 4.893889 4.572036 3.572112 18 C 4.360036 5.007420 4.832845 4.268947 3.695608 19 O 4.615272 4.623762 4.468845 4.469135 4.624109 20 H 2.961118 3.323060 4.891437 5.491171 4.988993 21 H 3.572520 4.989036 5.490997 4.891241 3.322816 22 O 5.237833 6.008454 5.429052 4.409174 3.712689 23 O 4.582193 3.712448 4.409269 5.429563 6.008775 11 12 13 14 15 11 H 0.000000 12 H 2.463399 0.000000 13 H 4.763921 4.139714 0.000000 14 H 4.139753 4.764007 2.256217 0.000000 15 C 5.143963 4.567025 2.533528 3.398745 0.000000 16 C 4.009344 3.570742 3.158406 3.608597 1.496312 17 C 3.570793 4.009430 3.608272 3.158437 2.303947 18 C 4.567205 5.143971 3.398182 2.533556 2.274037 19 O 5.404236 5.404112 2.762703 2.763138 1.410233 20 H 4.014026 3.052764 3.684931 4.449936 2.268539 21 H 3.052823 4.014248 4.449592 3.684746 3.379021 22 O 5.109283 6.087164 4.167684 2.709770 3.404404 23 O 6.087122 5.109009 2.710022 4.168390 1.217274 16 17 18 19 20 16 C 0.000000 17 C 1.349680 0.000000 18 C 2.303947 1.496312 0.000000 19 O 2.356082 2.356081 1.410232 0.000000 20 H 1.090395 2.216126 3.379021 3.383570 0.000000 21 H 2.216126 1.090395 2.268539 3.383569 2.757877 22 O 3.505845 2.508297 1.217274 2.240604 4.565685 23 O 2.508297 3.505845 3.404404 2.240604 2.930286 21 22 23 21 H 0.000000 22 O 2.930286 0.000000 23 O 4.565685 4.445050 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266528 0.7418410 0.6086319 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 455.9931749906 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.887851024388E-01 A.U. after 11 cycles Convg = 0.6460D-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 -0.001342487 -0.000003606 0.000760190 2 6 -0.001045121 -0.000001993 0.000586317 3 6 -0.001045104 0.000001814 0.000586333 4 6 -0.001342308 0.000003389 0.000760094 5 6 -0.000980423 -0.000000645 0.000566335 6 6 -0.000980556 0.000000486 0.000566399 7 1 -0.000142313 0.000003637 0.000080255 8 1 -0.000054572 -0.000001841 0.000061968 9 1 -0.000054584 0.000001844 0.000061967 10 1 -0.000142284 -0.000003656 0.000080241 11 1 -0.000076322 -0.000000742 0.000043829 12 1 -0.000076344 0.000000731 0.000043838 13 1 -0.000088901 0.000004872 0.000011764 14 1 -0.000088892 -0.000004901 0.000011782 15 6 0.000826352 0.000006331 -0.000452329 16 6 0.002103007 -0.000008361 -0.001458418 17 6 0.002102974 0.000008694 -0.001458393 18 6 0.000826369 -0.000006201 -0.000452346 19 8 0.000152820 0.000000015 0.000147483 20 1 0.000255221 0.000008421 -0.000167070 21 1 0.000255216 -0.000008378 -0.000167066 22 8 0.000469205 -0.000024554 -0.000106650 23 8 0.000469046 0.000024643 -0.000106527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103007 RMS 0.000612247 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: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.69408 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848777 -1.409145 0.393488 2 6 0 -1.193074 -0.760750 1.554085 3 6 0 -1.193381 0.761093 1.553865 4 6 0 -1.849243 1.408889 0.393022 5 6 0 -2.420979 0.723782 -0.610423 6 6 0 -2.420751 -0.724559 -0.610177 7 1 0 -1.845383 -2.510802 0.408191 8 1 0 -1.698346 -1.128911 2.489601 9 1 0 -1.698892 1.129324 2.489225 10 1 0 -1.846198 2.510552 0.407353 11 1 0 -2.912314 1.231026 -1.453922 12 1 0 -2.911946 -1.232244 -1.453492 13 1 0 -0.127805 -1.127394 1.605017 14 1 0 -0.128264 1.128179 1.604792 15 6 0 1.525521 -1.136896 -0.330535 16 6 0 0.638167 -0.674835 -1.443295 17 6 0 0.638025 0.674755 -1.443345 18 6 0 1.525279 1.137086 -0.330617 19 8 0 2.049471 0.000175 0.318480 20 1 0 0.105292 -1.379153 -2.082771 21 1 0 0.105001 1.378913 -2.082873 22 8 0 1.858779 2.222618 0.107671 23 8 0 1.859258 -2.222325 0.107828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482346 0.000000 3 C 2.546754 1.521843 0.000000 4 C 2.818034 2.546754 1.482346 0.000000 5 C 2.425826 2.897703 2.488479 1.342816 0.000000 6 C 1.342816 2.488479 2.897702 2.425825 1.448342 7 H 1.101760 2.191179 3.527460 3.919722 3.439684 8 H 2.120107 1.125181 2.168573 3.295276 3.683045 9 H 3.295210 2.168575 1.125182 2.120101 3.208378 10 H 3.919722 3.527460 2.191178 1.101760 2.135131 11 H 3.393308 3.996381 3.496047 2.138447 1.100090 12 H 2.138447 3.496048 3.996380 3.393308 2.185831 13 H 2.123425 1.127750 2.168975 3.296211 3.686960 14 H 3.296276 2.168972 1.127749 2.123429 3.213604 15 C 3.461823 3.329270 3.813890 4.288775 4.372108 16 C 3.177715 3.513561 3.794658 3.728428 3.465282 17 C 3.728375 3.794494 3.513513 3.177687 3.170752 18 C 4.288575 3.813571 3.329227 3.461925 3.977695 19 O 4.145859 3.552439 3.552642 4.146083 4.622920 20 H 3.154543 3.910870 4.415012 4.209861 3.601693 21 H 4.209855 4.414818 3.910672 3.154365 2.996311 22 O 5.197823 4.506263 3.680110 3.806968 4.591132 23 O 3.806886 3.680297 4.506707 5.198079 5.245556 6 7 8 9 10 6 C 0.000000 7 H 2.135131 0.000000 8 H 3.208425 2.502700 0.000000 9 H 3.682968 4.195555 2.258236 0.000000 10 H 3.439683 5.021354 4.195629 2.502734 0.000000 11 H 2.185831 4.313594 4.753356 4.126881 2.497625 12 H 1.100090 2.497625 4.126922 4.753265 4.313593 13 H 3.213559 2.509240 1.802523 2.888410 4.197847 14 H 3.687034 4.197920 2.888338 1.802524 2.509205 15 C 3.977598 3.714341 4.283287 4.845992 5.021638 16 C 3.170731 3.600944 4.597081 4.917474 4.443383 17 C 3.465308 4.443341 4.917307 4.597056 3.600916 18 C 4.372073 5.021383 4.845630 4.283322 3.714547 19 O 4.622826 4.634969 4.476018 4.476308 4.635313 20 H 2.996317 3.360157 4.921617 5.518214 5.013864 21 H 3.601784 5.013909 5.518040 4.921423 3.359912 22 O 5.245525 6.018006 5.436863 4.418610 3.728212 23 O 4.591002 3.727975 4.418703 5.437373 6.018325 11 12 13 14 15 11 H 0.000000 12 H 2.463271 0.000000 13 H 4.761591 4.137259 0.000000 14 H 4.137299 4.761678 2.255572 0.000000 15 C 5.153973 4.578345 2.545573 3.407501 0.000000 16 C 4.029682 3.593621 3.175489 3.623412 1.496373 17 C 3.593669 4.029770 3.623086 3.175521 2.303927 18 C 4.578523 5.153983 3.406939 2.545603 2.273982 19 O 5.410704 5.410582 2.768956 2.769390 1.410204 20 H 4.039113 3.085660 3.703714 4.465354 2.268495 21 H 3.085715 4.039335 4.465009 3.703533 3.379033 22 O 5.117143 6.093695 4.172666 2.717998 3.404324 23 O 6.093652 5.116870 2.718247 4.173370 1.217250 16 17 18 19 20 16 C 0.000000 17 C 1.349590 0.000000 18 C 2.303927 1.496373 0.000000 19 O 2.356113 2.356113 1.410203 0.000000 20 H 1.090389 2.216125 3.379033 3.383546 0.000000 21 H 2.216125 1.090389 2.268496 3.383546 2.758066 22 O 3.505798 2.508340 1.217250 2.240549 4.565688 23 O 2.508340 3.505798 3.404323 2.240549 2.930198 21 22 23 21 H 0.000000 22 O 2.930198 0.000000 23 O 4.565688 4.444943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244709 0.7363754 0.6055942 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 455.4387712653 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.891858391352E-01 A.U. after 11 cycles Convg = 0.6518D-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 -0.001235387 -0.000002436 0.000694427 2 6 -0.000952356 -0.000001744 0.000527333 3 6 -0.000952347 0.000001577 0.000527353 4 6 -0.001235209 0.000002238 0.000694332 5 6 -0.000995983 -0.000001638 0.000565447 6 6 -0.000996110 0.000001481 0.000565508 7 1 -0.000126800 0.000002605 0.000071026 8 1 -0.000050226 -0.000001408 0.000055812 9 1 -0.000050239 0.000001410 0.000055812 10 1 -0.000126771 -0.000002622 0.000071011 11 1 -0.000081887 -0.000000598 0.000046194 12 1 -0.000081909 0.000000585 0.000046205 13 1 -0.000081279 0.000004054 0.000010927 14 1 -0.000081272 -0.000004079 0.000010945 15 6 0.000775357 0.000006786 -0.000420220 16 6 0.002026677 -0.000009323 -0.001385049 17 6 0.002026650 0.000009642 -0.001385031 18 6 0.000775369 -0.000006662 -0.000420237 19 8 0.000092222 0.000000010 0.000169116 20 1 0.000248395 0.000009325 -0.000157933 21 1 0.000248392 -0.000009284 -0.000157931 22 8 0.000427417 -0.000023476 -0.000092574 23 8 0.000427296 0.000023557 -0.000092475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026677 RMS 0.000581055 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: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.95941 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858463 -1.409149 0.398893 2 6 0 -1.200495 -0.760748 1.558155 3 6 0 -1.200802 0.761090 1.557935 4 6 0 -1.858927 1.408890 0.398426 5 6 0 -2.429128 0.723776 -0.605819 6 6 0 -2.428901 -0.724555 -0.605572 7 1 0 -1.857024 -2.510779 0.414701 8 1 0 -1.703164 -1.129081 2.494953 9 1 0 -1.703711 1.129494 2.494577 10 1 0 -1.857836 2.510527 0.413861 11 1 0 -2.920498 1.230968 -1.449321 12 1 0 -2.920132 -1.232187 -1.448890 13 1 0 -0.134918 -1.127116 1.605857 14 1 0 -0.135378 1.127899 1.605634 15 6 0 1.531699 -1.136870 -0.333759 16 6 0 0.654294 -0.674793 -1.454452 17 6 0 0.654151 0.674716 -1.454502 18 6 0 1.531457 1.137061 -0.333841 19 8 0 2.050009 0.000175 0.319755 20 1 0 0.127840 -1.379251 -2.099063 21 1 0 0.127549 1.379015 -2.099165 22 8 0 1.861305 2.222570 0.107196 23 8 0 1.861783 -2.222276 0.107354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482307 0.000000 3 C 2.546730 1.521839 0.000000 4 C 2.818039 2.546730 1.482307 0.000000 5 C 2.425793 2.897608 2.488374 1.342765 0.000000 6 C 1.342765 2.488374 2.897608 2.425793 1.448331 7 H 1.101745 2.191147 3.527427 3.919704 3.439639 8 H 2.120383 1.125138 2.168668 3.295601 3.684412 9 H 3.295534 2.168670 1.125139 2.120378 3.209874 10 H 3.919704 3.527428 2.191147 1.101745 2.135088 11 H 3.393233 3.996280 3.495959 2.138401 1.100084 12 H 2.138401 3.495959 3.996280 3.393232 2.185783 13 H 2.122948 1.127810 2.168808 3.295667 3.685201 14 H 3.295733 2.168805 1.127809 2.122953 3.211717 15 C 3.479097 3.344502 3.827183 4.302713 4.384538 16 C 3.207508 3.538846 3.818065 3.753821 3.490510 17 C 3.753770 3.817902 3.538798 3.207479 3.198325 18 C 4.302515 3.826865 3.344460 3.479197 3.991367 19 O 4.155551 3.560676 3.560879 4.155773 4.630654 20 H 3.191563 3.939831 4.440719 4.237739 3.631885 21 H 4.237734 4.440526 3.939635 3.191385 3.032493 22 O 5.206835 4.514431 3.690131 3.819295 4.600281 23 O 3.819214 3.690316 4.514874 5.207089 5.253547 6 7 8 9 10 6 C 0.000000 7 H 2.135088 0.000000 8 H 3.209921 2.502042 0.000000 9 H 3.684334 4.195352 2.258575 0.000000 10 H 3.439638 5.021306 4.195427 2.502076 0.000000 11 H 2.185783 4.313494 4.754896 4.128583 2.497593 12 H 1.100084 2.497593 4.128625 4.754803 4.313493 13 H 3.211671 2.509786 1.802746 2.888464 4.197826 14 H 3.685276 4.197900 2.888391 1.802746 2.509750 15 C 3.991270 3.732461 4.297210 4.858372 5.035016 16 C 3.198306 3.629227 4.621881 4.940695 4.466279 17 C 3.490537 4.466240 4.940528 4.621857 3.629196 18 C 4.384505 5.034765 4.858009 4.297246 3.732663 19 O 4.630561 4.645300 4.482523 4.482815 4.645641 20 H 3.032502 3.396918 4.951782 5.545260 5.038658 21 H 3.631977 5.038705 5.545085 4.951589 3.396670 22 O 5.253517 6.027032 5.444299 4.427611 3.742856 23 O 4.600152 3.742621 4.427703 5.444809 6.027349 11 12 13 14 15 11 H 0.000000 12 H 2.463155 0.000000 13 H 4.759635 4.135207 0.000000 14 H 4.135247 4.759725 2.255015 0.000000 15 C 5.164610 4.590360 2.557307 3.416075 0.000000 16 C 4.051060 3.617629 3.192638 3.638324 1.496432 17 C 3.617674 4.051150 3.637997 3.192673 2.303909 18 C 4.590536 5.164622 3.415514 2.557339 2.273931 19 O 5.417603 5.417484 2.774662 2.775096 1.410176 20 H 4.065436 3.120014 3.722774 4.481056 2.268450 21 H 3.120065 4.065660 4.480710 3.722596 3.379049 22 O 5.125589 6.100729 4.177474 2.725869 3.404250 23 O 6.100684 5.125318 2.726115 4.178177 1.217227 16 17 18 19 20 16 C 0.000000 17 C 1.349509 0.000000 18 C 2.303910 1.496432 0.000000 19 O 2.356144 2.356144 1.410176 0.000000 20 H 1.090384 2.216132 3.379049 3.383523 0.000000 21 H 2.216132 1.090384 2.268450 3.383523 2.758266 22 O 3.505757 2.508380 1.217228 2.240498 4.565697 23 O 2.508380 3.505757 3.404250 2.240498 2.930107 21 22 23 21 H 0.000000 22 O 2.930106 0.000000 23 O 4.565697 4.444847 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223726 0.7310004 0.6025717 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 454.8934383367 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.895667631270E-01 A.U. after 11 cycles Convg = 0.6355D-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 -0.001141186 -0.000001564 0.000636632 2 6 -0.000865518 -0.000001584 0.000472761 3 6 -0.000865513 0.000001431 0.000472783 4 6 -0.001141011 0.000001382 0.000636541 5 6 -0.001004186 -0.000002157 0.000562179 6 6 -0.001004309 0.000001999 0.000562241 7 1 -0.000113626 0.000001837 0.000063228 8 1 -0.000045417 -0.000001033 0.000050353 9 1 -0.000045431 0.000001033 0.000050353 10 1 -0.000113598 -0.000001852 0.000063214 11 1 -0.000086223 -0.000000501 0.000048096 12 1 -0.000086245 0.000000489 0.000048107 13 1 -0.000074126 0.000003393 0.000009344 14 1 -0.000074119 -0.000003416 0.000009363 15 6 0.000728202 0.000007168 -0.000391302 16 6 0.001955499 -0.000010114 -0.001316563 17 6 0.001955479 0.000010421 -0.001316551 18 6 0.000728212 -0.000007052 -0.000391317 19 8 0.000036546 0.000000007 0.000186331 20 1 0.000241600 0.000010149 -0.000149136 21 1 0.000241599 -0.000010109 -0.000149134 22 8 0.000386731 -0.000022734 -0.000078801 23 8 0.000386643 0.000022807 -0.000078723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955499 RMS 0.000552655 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: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.22474 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867878 -1.409146 0.404097 2 6 0 -1.207567 -0.760746 1.561981 3 6 0 -1.207874 0.761087 1.561761 4 6 0 -1.868341 1.408887 0.403630 5 6 0 -2.437721 0.723768 -0.601017 6 6 0 -2.437495 -0.724548 -0.600770 7 1 0 -1.868013 -2.510750 0.420796 8 1 0 -1.707703 -1.129220 2.500037 9 1 0 -1.708252 1.129632 2.499660 10 1 0 -1.868823 2.510496 0.419955 11 1 0 -2.929471 1.230914 -1.444319 12 1 0 -2.929108 -1.232135 -1.443887 13 1 0 -0.141723 -1.126876 1.606570 14 1 0 -0.142182 1.127656 1.606348 15 6 0 1.537800 -1.136846 -0.336907 16 6 0 0.670625 -0.674756 -1.465602 17 6 0 0.670483 0.674681 -1.465652 18 6 0 1.537558 1.137037 -0.336989 19 8 0 2.050243 0.000175 0.321206 20 1 0 0.150799 -1.379351 -2.115413 21 1 0 0.150508 1.379118 -2.115515 22 8 0 1.863701 2.222527 0.106786 23 8 0 1.864178 -2.222233 0.106945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482271 0.000000 3 C 2.546705 1.521834 0.000000 4 C 2.818033 2.546705 1.482271 0.000000 5 C 2.425758 2.897520 2.488278 1.342720 0.000000 6 C 1.342720 2.488278 2.897520 2.425758 1.448316 7 H 1.101731 2.191120 3.527394 3.919674 3.439590 8 H 2.120608 1.125103 2.168744 3.295862 3.685516 9 H 3.295795 2.168746 1.125104 2.120602 3.211083 10 H 3.919674 3.527394 2.191119 1.101730 2.135047 11 H 3.393161 3.996186 3.495876 2.138361 1.100078 12 H 2.138361 3.495876 3.996185 3.393160 2.185737 13 H 2.122552 1.127858 2.168662 3.295203 3.683739 14 H 3.295270 2.168659 1.127857 2.122557 3.210154 15 C 3.495980 3.359207 3.840029 4.316358 4.397319 16 C 3.237144 3.563883 3.841267 3.779146 3.516418 17 C 3.779096 3.841105 3.563835 3.237113 3.226598 18 C 4.316162 3.839711 3.359165 3.496079 4.005415 19 O 4.164700 3.568172 3.568374 4.164920 4.638524 20 H 3.228603 3.968760 4.466439 4.265768 3.662915 21 H 4.265764 4.466247 3.968566 3.228425 3.069546 22 O 5.215565 4.522189 3.699639 3.831222 4.609717 23 O 3.831142 3.699823 4.522631 5.215817 5.261794 6 7 8 9 10 6 C 0.000000 7 H 2.135047 0.000000 8 H 3.211130 2.501513 0.000000 9 H 3.685438 4.195186 2.258852 0.000000 10 H 3.439590 5.021246 4.195263 2.501548 0.000000 11 H 2.185737 4.313398 4.756142 4.129964 2.497563 12 H 1.100078 2.497563 4.130006 4.756048 4.313397 13 H 3.210107 2.510228 1.802937 2.888504 4.197786 14 H 3.683816 4.197860 2.888430 1.802938 2.510192 15 C 4.005320 3.749839 4.310638 4.870307 5.047873 16 C 3.226581 3.657056 4.646426 4.963686 4.488869 17 C 3.516445 4.488833 4.963518 4.646403 3.657021 18 C 4.397287 5.047624 4.869944 4.310675 3.750038 19 O 4.638433 4.654825 4.488318 4.488610 4.655163 20 H 3.069557 3.433370 4.981865 5.572250 5.063386 21 H 3.663007 5.063435 5.572075 4.981673 3.433120 22 O 5.261765 6.035578 5.451309 4.436114 3.756692 23 O 4.609589 3.756461 4.436204 5.451820 6.035892 11 12 13 14 15 11 H 0.000000 12 H 2.463049 0.000000 13 H 4.758008 4.133507 0.000000 14 H 4.133547 4.758099 2.254532 0.000000 15 C 5.175825 4.603015 2.568657 3.424405 0.000000 16 C 4.073417 3.642694 3.209761 3.653248 1.496487 17 C 3.642735 4.073508 3.652921 3.209797 2.303895 18 C 4.603188 5.175838 3.423844 2.568691 2.273883 19 O 5.424882 5.424764 2.779770 2.780204 1.410151 20 H 4.092911 3.155701 3.741987 4.496936 2.268406 21 H 3.155747 4.093135 4.496590 3.741813 3.379068 22 O 5.134561 6.108214 4.182054 2.733311 3.404182 23 O 6.108168 5.134293 2.733554 4.182756 1.217206 16 17 18 19 20 16 C 0.000000 17 C 1.349436 0.000000 18 C 2.303895 1.496487 0.000000 19 O 2.356175 2.356174 1.410150 0.000000 20 H 1.090380 2.216147 3.379068 3.383502 0.000000 21 H 2.216147 1.090380 2.268406 3.383502 2.758470 22 O 3.505721 2.508418 1.217207 2.240451 4.565712 23 O 2.508418 3.505721 3.404182 2.240451 2.930016 21 22 23 21 H 0.000000 22 O 2.930015 0.000000 23 O 4.565712 4.444759 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203567 0.7257225 0.5995704 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 454.3579825267 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.899295557306E-01 A.U. after 11 cycles Convg = 0.6609D-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 -0.001057932 -0.000000843 0.000585633 2 6 -0.000784712 -0.000001499 0.000422505 3 6 -0.000784712 0.000001357 0.000422530 4 6 -0.001057768 0.000000674 0.000585549 5 6 -0.001005406 -0.000002296 0.000556692 6 6 -0.001005530 0.000002140 0.000556754 7 1 -0.000102428 0.000001286 0.000056626 8 1 -0.000040364 -0.000000709 0.000045496 9 1 -0.000040379 0.000000709 0.000045496 10 1 -0.000102400 -0.000001300 0.000056612 11 1 -0.000089396 -0.000000446 0.000049567 12 1 -0.000089416 0.000000434 0.000049577 13 1 -0.000067467 0.000002864 0.000007253 14 1 -0.000067461 -0.000002884 0.000007272 15 6 0.000684397 0.000007478 -0.000365164 16 6 0.001888082 -0.000010751 -0.001251832 17 6 0.001888066 0.000011047 -0.001251825 18 6 0.000684403 -0.000007367 -0.000365177 19 8 -0.000013946 0.000000003 0.000199077 20 1 0.000234777 0.000010873 -0.000140642 21 1 0.000234777 -0.000010834 -0.000140640 22 8 0.000347438 -0.000022290 -0.000065710 23 8 0.000347378 0.000022354 -0.000065649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888082 RMS 0.000526511 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: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 8.49008 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877046 -1.409140 0.409121 2 6 0 -1.214282 -0.760745 1.565560 3 6 0 -1.214589 0.761084 1.565341 4 6 0 -1.877508 1.408879 0.408653 5 6 0 -2.446713 0.723759 -0.596039 6 6 0 -2.446488 -0.724540 -0.595792 7 1 0 -1.878435 -2.510718 0.426532 8 1 0 -1.711906 -1.129331 2.504873 9 1 0 -1.712456 1.129744 2.504497 10 1 0 -1.879241 2.510463 0.425689 11 1 0 -2.939165 1.230866 -1.438947 12 1 0 -2.938803 -1.232088 -1.438514 13 1 0 -0.148203 -1.126668 1.607097 14 1 0 -0.148661 1.127447 1.606878 15 6 0 1.543820 -1.136823 -0.339982 16 6 0 0.687148 -0.674721 -1.476734 17 6 0 0.687005 0.674649 -1.476783 18 6 0 1.543578 1.137016 -0.340064 19 8 0 2.050176 0.000175 0.322813 20 1 0 0.174124 -1.379450 -2.131779 21 1 0 0.173832 1.379221 -2.131881 22 8 0 1.865955 2.222487 0.106444 23 8 0 1.866432 -2.222193 0.106603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482237 0.000000 3 C 2.546678 1.521829 0.000000 4 C 2.818019 2.546678 1.482237 0.000000 5 C 2.425722 2.897438 2.488189 1.342680 0.000000 6 C 1.342680 2.488189 2.897438 2.425721 1.448299 7 H 1.101717 2.191094 3.527360 3.919638 3.439540 8 H 2.120789 1.125075 2.168805 3.296070 3.686400 9 H 3.296001 2.168808 1.125076 2.120783 3.212052 10 H 3.919638 3.527361 2.191094 1.101717 2.135009 11 H 3.393093 3.996098 3.495798 2.138324 1.100073 12 H 2.138324 3.495798 3.996097 3.393093 2.185693 13 H 2.122225 1.127897 2.168533 3.294809 3.682532 14 H 3.294876 2.168530 1.127896 2.122230 3.208870 15 C 3.512497 3.373375 3.852419 4.329728 4.410406 16 C 3.266636 3.588647 3.864241 3.804410 3.542944 17 C 3.804362 3.864079 3.588600 3.266603 3.255505 18 C 4.329533 3.852102 3.373333 3.512594 4.019791 19 O 4.173331 3.574927 3.575129 4.173550 4.646490 20 H 3.265632 3.997598 4.492116 4.293922 3.694695 21 H 4.293919 4.491924 3.997405 3.265453 3.107361 22 O 5.224020 4.529520 3.708615 3.842760 4.619391 23 O 3.842682 3.708799 4.529961 5.224271 5.270252 6 7 8 9 10 6 C 0.000000 7 H 2.135009 0.000000 8 H 3.212101 2.501093 0.000000 9 H 3.686321 4.195051 2.259075 0.000000 10 H 3.439540 5.021181 4.195129 2.501128 0.000000 11 H 2.185693 4.313306 4.757144 4.131076 2.497534 12 H 1.100073 2.497534 4.131119 4.757049 4.313306 13 H 3.208823 2.510584 1.803102 2.888531 4.197730 14 H 3.682610 4.197806 2.888456 1.803103 2.510547 15 C 4.019698 3.766558 4.323541 4.881774 5.060266 16 C 3.255489 3.684497 4.670687 4.986420 4.511204 17 C 3.542973 4.511170 4.986252 4.670666 3.684459 18 C 4.410375 5.060020 4.881411 4.323579 3.766753 19 O 4.646400 4.663617 4.493376 4.493670 4.663952 20 H 3.107373 3.469542 5.011808 5.599133 5.088062 21 H 3.694787 5.088113 5.598958 5.011618 3.469291 22 O 5.270225 6.043687 5.457860 4.444071 3.769794 23 O 4.619264 3.769566 4.444159 5.458371 6.043998 11 12 13 14 15 11 H 0.000000 12 H 2.462953 0.000000 13 H 4.756661 4.132108 0.000000 14 H 4.132149 4.756754 2.254115 0.000000 15 C 5.187565 4.616249 2.579566 3.432445 0.000000 16 C 4.096685 3.668738 3.226775 3.668112 1.496539 17 C 3.668776 4.096779 3.667784 3.226814 2.303884 18 C 4.616420 5.187580 3.431884 2.579603 2.273839 19 O 5.432488 5.432371 2.784246 2.784681 1.410127 20 H 4.121447 3.192592 3.761249 4.512901 2.268363 21 H 3.192634 4.121672 4.512554 3.761078 3.379089 22 O 5.143999 6.116100 4.186363 2.740273 3.404120 23 O 6.116053 5.143733 2.740513 4.187065 1.217187 16 17 18 19 20 16 C 0.000000 17 C 1.349371 0.000000 18 C 2.303884 1.496539 0.000000 19 O 2.356205 2.356204 1.410126 0.000000 20 H 1.090376 2.216165 3.379089 3.383484 0.000000 21 H 2.216165 1.090376 2.268364 3.383483 2.758670 22 O 3.505689 2.508453 1.217187 2.240407 4.565730 23 O 2.508453 3.505689 3.404120 2.240408 2.929929 21 22 23 21 H 0.000000 22 O 2.929928 0.000000 23 O 4.565729 4.444680 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184218 0.7205460 0.5965948 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 453.8329898691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.902755439695E-01 A.U. after 11 cycles Convg = 0.6249D-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 -0.000983779 -0.000000196 0.000540351 2 6 -0.000709851 -0.000001473 0.000376370 3 6 -0.000709858 0.000001341 0.000376400 4 6 -0.000983618 0.000000039 0.000540268 5 6 -0.001000125 -0.000002157 0.000549120 6 6 -0.001000240 0.000002005 0.000549177 7 1 -0.000092877 0.000000906 0.000051019 8 1 -0.000035240 -0.000000436 0.000041150 9 1 -0.000035256 0.000000437 0.000041151 10 1 -0.000092851 -0.000000918 0.000051005 11 1 -0.000091486 -0.000000425 0.000050634 12 1 -0.000091507 0.000000413 0.000050645 13 1 -0.000061307 0.000002448 0.000004852 14 1 -0.000061302 -0.000002466 0.000004872 15 6 0.000643462 0.000007728 -0.000341382 16 6 0.001823164 -0.000011252 -0.001189884 17 6 0.001823148 0.000011538 -0.001189880 18 6 0.000643462 -0.000007625 -0.000341392 19 8 -0.000059128 0.000000000 0.000207483 20 1 0.000227870 0.000011494 -0.000132405 21 1 0.000227871 -0.000011457 -0.000132405 22 8 0.000309746 -0.000022078 -0.000053597 23 8 0.000309704 0.000022136 -0.000053548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823164 RMS 0.000502129 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: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 8.75542 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885993 -1.409132 0.413982 2 6 0 -1.220638 -0.760743 1.568897 3 6 0 -1.220945 0.761081 1.568677 4 6 0 -1.886453 1.408869 0.413513 5 6 0 -2.456057 0.723749 -0.590904 6 6 0 -2.455833 -0.724531 -0.590656 7 1 0 -1.888366 -2.510686 0.431958 8 1 0 -1.715731 -1.129420 2.509484 9 1 0 -1.716283 1.129833 2.509108 10 1 0 -1.889169 2.510428 0.431114 11 1 0 -2.949509 1.230822 -1.433240 12 1 0 -2.949150 -1.232045 -1.432806 13 1 0 -0.154351 -1.126488 1.607393 14 1 0 -0.154809 1.127264 1.607176 15 6 0 1.549757 -1.136803 -0.342989 16 6 0 0.703849 -0.674691 -1.487833 17 6 0 0.703706 0.674621 -1.487883 18 6 0 1.549514 1.136996 -0.343071 19 8 0 2.049815 0.000175 0.324560 20 1 0 0.197772 -1.379544 -2.148124 21 1 0 0.197480 1.379319 -2.148225 22 8 0 1.868059 2.222451 0.106171 23 8 0 1.868536 -2.222156 0.106330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482205 0.000000 3 C 2.546651 1.521824 0.000000 4 C 2.818001 2.546652 1.482205 0.000000 5 C 2.425685 2.897363 2.488109 1.342644 0.000000 6 C 1.342644 2.488109 2.897363 2.425685 1.448280 7 H 1.101703 2.191071 3.527328 3.919599 3.439489 8 H 2.120933 1.125053 2.168854 3.296233 3.687103 9 H 3.296164 2.168856 1.125054 2.120928 3.212825 10 H 3.919599 3.527328 2.191070 1.101703 2.134972 11 H 3.393030 3.996017 3.495726 2.138291 1.100068 12 H 2.138291 3.495725 3.996016 3.393029 2.185651 13 H 2.121957 1.127927 2.168419 3.294474 3.681540 14 H 3.294543 2.168416 1.127926 2.121961 3.207822 15 C 3.528674 3.387007 3.864353 4.342842 4.423760 16 C 3.295995 3.613122 3.886969 3.829622 3.570030 17 C 3.829576 3.886808 3.613076 3.295960 3.284979 18 C 4.342649 3.864037 3.386966 3.528768 4.034451 19 O 4.181474 3.580954 3.581156 4.181691 4.654515 20 H 3.302626 4.026294 4.517704 4.322179 3.727141 21 H 4.322178 4.517513 4.026104 3.302447 3.145835 22 O 5.232212 4.536415 3.717052 3.853925 4.629255 23 O 3.853848 3.717234 4.536856 5.232461 5.278882 6 7 8 9 10 6 C 0.000000 7 H 2.134972 0.000000 8 H 3.212874 2.500763 0.000000 9 H 3.687023 4.194942 2.259253 0.000000 10 H 3.439489 5.021114 4.195021 2.500798 0.000000 11 H 2.185651 4.313220 4.757944 4.131967 2.497504 12 H 1.100068 2.497504 4.132010 4.757847 4.313220 13 H 3.207773 2.510868 1.803242 2.888547 4.197664 14 H 3.681619 4.197742 2.888470 1.803243 2.510830 15 C 4.034359 3.782695 4.335904 4.892760 5.072252 16 C 3.284965 3.711610 4.694645 5.008880 4.533330 17 C 3.570060 4.533299 5.008711 4.694624 3.711568 18 C 4.423730 5.072009 4.892396 4.335943 3.782885 19 O 4.654426 4.671747 4.497690 4.497985 4.672079 20 H 3.145849 3.505463 5.041564 5.625868 5.112698 21 H 3.727234 5.112752 5.625692 5.041377 3.505211 22 O 5.278855 6.051400 5.463928 4.451452 3.782232 23 O 4.629129 3.782009 4.451538 5.464439 6.051710 11 12 13 14 15 11 H 0.000000 12 H 2.462867 0.000000 13 H 4.755551 4.130963 0.000000 14 H 4.131005 4.755646 2.253752 0.000000 15 C 5.199778 4.630004 2.589996 3.440158 0.000000 16 C 4.120799 3.695683 3.243617 3.682855 1.496588 17 C 3.695718 4.120894 3.682525 3.243659 2.303875 18 C 4.630171 5.199794 3.439597 2.590034 2.273799 19 O 5.440367 5.440253 2.788078 2.788513 1.410105 20 H 4.150958 3.230566 3.780468 4.528872 2.268325 21 H 3.230604 4.151184 4.528523 3.780301 3.379112 22 O 5.153841 6.124336 4.190370 2.746716 3.404063 23 O 6.124287 5.153577 2.746953 4.191072 1.217169 16 17 18 19 20 16 C 0.000000 17 C 1.349312 0.000000 18 C 2.303875 1.496588 0.000000 19 O 2.356234 2.356233 1.410105 0.000000 20 H 1.090374 2.216186 3.379112 3.383467 0.000000 21 H 2.216186 1.090374 2.268325 3.383467 2.758863 22 O 3.505662 2.508486 1.217169 2.240366 4.565750 23 O 2.508486 3.505662 3.404063 2.240366 2.929848 21 22 23 21 H 0.000000 22 O 2.929847 0.000000 23 O 4.565750 4.444607 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165662 0.7154733 0.5936484 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 453.3188444372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.906057394215E-01 A.U. after 11 cycles Convg = 0.6311D-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 -0.000917113 0.000000428 0.000499841 2 6 -0.000640696 -0.000001500 0.000334105 3 6 -0.000640708 0.000001378 0.000334139 4 6 -0.000916958 -0.000000573 0.000499761 5 6 -0.000988824 -0.000001810 0.000539570 6 6 -0.000988936 0.000001661 0.000539626 7 1 -0.000084672 0.000000653 0.000046221 8 1 -0.000030185 -0.000000207 0.000037228 9 1 -0.000030203 0.000000207 0.000037230 10 1 -0.000084646 -0.000000664 0.000046208 11 1 -0.000092594 -0.000000435 0.000051323 12 1 -0.000092613 0.000000422 0.000051335 13 1 -0.000055640 0.000002126 0.000002306 14 1 -0.000055636 -0.000002142 0.000002326 15 6 0.000604950 0.000007909 -0.000319588 16 6 0.001759652 -0.000011633 -0.001129913 17 6 0.001759639 0.000011909 -0.001129912 18 6 0.000604955 -0.000007812 -0.000319600 19 8 -0.000099037 -0.000000005 0.000211794 20 1 0.000220836 0.000012009 -0.000124387 21 1 0.000220837 -0.000011973 -0.000124386 22 8 0.000273806 -0.000022060 -0.000042631 23 8 0.000273790 0.000022112 -0.000042597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759652 RMS 0.000479076 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: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.02076 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894739 -1.409121 0.418698 2 6 0 -1.226641 -0.760741 1.571995 3 6 0 -1.226949 0.761078 1.571776 4 6 0 -1.895198 1.408858 0.418229 5 6 0 -2.465710 0.723738 -0.585630 6 6 0 -2.465487 -0.724522 -0.585381 7 1 0 -1.897875 -2.510653 0.437118 8 1 0 -1.719151 -1.129491 2.513888 9 1 0 -1.719705 1.129903 2.513512 10 1 0 -1.898676 2.510395 0.436273 11 1 0 -2.960438 1.230783 -1.427228 12 1 0 -2.960082 -1.232007 -1.426792 13 1 0 -0.160168 -1.126330 1.607423 14 1 0 -0.160627 1.127104 1.607208 15 6 0 1.555609 -1.136784 -0.345931 16 6 0 0.720716 -0.674663 -1.498889 17 6 0 0.720573 0.674596 -1.498939 18 6 0 1.555366 1.136979 -0.346013 19 8 0 2.049170 0.000175 0.326425 20 1 0 0.221710 -1.379633 -2.164414 21 1 0 0.221418 1.379411 -2.164516 22 8 0 1.870006 2.222418 0.105964 23 8 0 1.870483 -2.222123 0.106123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482176 0.000000 3 C 2.546625 1.521819 0.000000 4 C 2.817979 2.546625 1.482176 0.000000 5 C 2.425649 2.897294 2.488036 1.342611 0.000000 6 C 1.342611 2.488036 2.897294 2.425648 1.448260 7 H 1.101690 2.191049 3.527296 3.919557 3.439439 8 H 2.121049 1.125036 2.168891 3.296361 3.687658 9 H 3.296290 2.168894 1.125036 2.121043 3.213436 10 H 3.919557 3.527297 2.191048 1.101690 2.134937 11 H 3.392971 3.995942 3.495659 2.138261 1.100063 12 H 2.138260 3.495659 3.995942 3.392970 2.185611 13 H 2.121738 1.127952 2.168317 3.294189 3.680727 14 H 3.294259 2.168314 1.127951 2.121743 3.206969 15 C 3.544535 3.400112 3.875836 4.355720 4.437342 16 C 3.325233 3.637298 3.909442 3.854790 3.597621 17 C 3.854746 3.909280 3.637253 3.325196 3.314958 18 C 4.355530 3.875521 3.400073 3.544627 4.049350 19 O 4.189159 3.586276 3.586478 4.189374 4.662567 20 H 3.339565 4.054812 4.543168 4.350520 3.760180 21 H 4.350520 4.542977 4.054624 3.339386 3.184877 22 O 5.240151 4.542874 3.724949 3.864732 4.639265 23 O 3.864657 3.725131 4.543315 5.240399 5.287645 6 7 8 9 10 6 C 0.000000 7 H 2.134937 0.000000 8 H 3.213486 2.500505 0.000000 9 H 3.687577 4.194855 2.259394 0.000000 10 H 3.439438 5.021048 4.194935 2.500542 0.000000 11 H 2.185611 4.313139 4.758580 4.132678 2.497475 12 H 1.100063 2.497475 4.132721 4.758482 4.313139 13 H 3.206920 2.511093 1.803362 2.888553 4.197590 14 H 3.680808 4.197669 2.888475 1.803363 2.511055 15 C 4.049260 3.798320 4.347720 4.903260 5.083880 16 C 3.314947 3.738449 4.718284 5.031051 4.555289 17 C 3.597652 4.555261 5.030881 4.718265 3.738404 18 C 4.437313 5.083640 4.902895 4.347761 3.798506 19 O 4.662478 4.679282 4.501264 4.501561 4.679611 20 H 3.184893 3.541161 5.071097 5.652420 5.137307 21 H 3.760274 5.137364 5.652244 5.070912 3.540907 22 O 5.287619 6.058759 5.469501 4.458239 3.794074 23 O 4.639141 3.793855 4.458323 5.470013 6.059066 11 12 13 14 15 11 H 0.000000 12 H 2.462790 0.000000 13 H 4.754639 4.130029 0.000000 14 H 4.130072 4.754736 2.253434 0.000000 15 C 5.212414 4.644221 2.599922 3.447522 0.000000 16 C 4.145691 3.723452 3.260235 3.697428 1.496635 17 C 3.723484 4.145788 3.697097 3.260280 2.303869 18 C 4.644386 5.212432 3.446961 2.599962 2.273762 19 O 5.448474 5.448361 2.791262 2.791698 1.410085 20 H 4.181361 3.269507 3.799572 4.544783 2.268291 21 H 3.269540 4.181588 4.544432 3.799410 3.379135 22 O 5.164031 6.132874 4.194055 2.752620 3.404011 23 O 6.132823 5.163769 2.752855 4.194757 1.217152 16 17 18 19 20 16 C 0.000000 17 C 1.349259 0.000000 18 C 2.303869 1.496635 0.000000 19 O 2.356261 2.356261 1.410084 0.000000 20 H 1.090373 2.216208 3.379135 3.383453 0.000000 21 H 2.216208 1.090373 2.268291 3.383453 2.759044 22 O 3.505638 2.508518 1.217152 2.240327 4.565771 23 O 2.508518 3.505638 3.404010 2.240327 2.929775 21 22 23 21 H 0.000000 22 O 2.929775 0.000000 23 O 4.565771 4.444540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147884 0.7105053 0.5907334 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 452.8157601630 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.909208869649E-01 A.U. after 11 cycles Convg = 0.4973D-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 -0.000856470 0.000001036 0.000463268 2 6 -0.000576949 -0.000001566 0.000295432 3 6 -0.000576967 0.000001455 0.000295469 4 6 -0.000856318 -0.000001172 0.000463189 5 6 -0.000972114 -0.000001336 0.000528190 6 6 -0.000972221 0.000001191 0.000528245 7 1 -0.000077546 0.000000492 0.000042076 8 1 -0.000025299 -0.000000011 0.000033663 9 1 -0.000025318 0.000000010 0.000033665 10 1 -0.000077522 -0.000000502 0.000042063 11 1 -0.000092806 -0.000000466 0.000051652 12 1 -0.000092824 0.000000455 0.000051664 13 1 -0.000050452 0.000001877 -0.000000262 14 1 -0.000050448 -0.000001892 -0.000000239 15 6 0.000568500 0.000008029 -0.000299448 16 6 0.001696672 -0.000011905 -0.001071311 17 6 0.001696659 0.000012170 -0.001071310 18 6 0.000568492 -0.000007936 -0.000299455 19 8 -0.000133804 -0.000000008 0.000212371 20 1 0.000213640 0.000012426 -0.000116548 21 1 0.000213642 -0.000012391 -0.000116548 22 8 0.000239729 -0.000022188 -0.000032927 23 8 0.000239722 0.000022232 -0.000032899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696672 RMS 0.000456992 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: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.28610 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903306 -1.409110 0.423285 2 6 0 -1.232300 -0.760739 1.574862 3 6 0 -1.232607 0.761075 1.574643 4 6 0 -1.903763 1.408845 0.422815 5 6 0 -2.475634 0.723727 -0.580232 6 6 0 -2.475412 -0.724512 -0.579983 7 1 0 -1.907024 -2.510622 0.442052 8 1 0 -1.722149 -1.129546 2.518103 9 1 0 -1.722705 1.129959 2.517726 10 1 0 -1.907822 2.510362 0.441205 11 1 0 -2.971890 1.230747 -1.420938 12 1 0 -2.971535 -1.231974 -1.420501 13 1 0 -0.165660 -1.126190 1.607162 14 1 0 -0.166118 1.126963 1.606950 15 6 0 1.561377 -1.136767 -0.348813 16 6 0 0.737738 -0.674638 -1.509891 17 6 0 0.737595 0.674574 -1.509941 18 6 0 1.561135 1.136963 -0.348896 19 8 0 2.048252 0.000175 0.328389 20 1 0 0.245907 -1.379715 -2.180622 21 1 0 0.245614 1.379497 -2.180724 22 8 0 1.871793 2.222387 0.105821 23 8 0 1.872270 -2.222091 0.105981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482149 0.000000 3 C 2.546599 1.521814 0.000000 4 C 2.817955 2.546599 1.482149 0.000000 5 C 2.425613 2.897231 2.487970 1.342582 0.000000 6 C 1.342582 2.487970 2.897231 2.425613 1.448239 7 H 1.101678 2.191028 3.527266 3.919516 3.439389 8 H 2.121141 1.125022 2.168921 3.296460 3.688094 9 H 3.296388 2.168923 1.125023 2.121135 3.213918 10 H 3.919516 3.527266 2.191028 1.101678 2.134902 11 H 3.392916 3.995874 3.495598 2.138233 1.100058 12 H 2.138232 3.495597 3.995873 3.392915 2.185574 13 H 2.121561 1.127971 2.168226 3.293947 3.680063 14 H 3.294018 2.168223 1.127970 2.121566 3.206279 15 C 3.560103 3.412705 3.886880 4.368381 4.451118 16 C 3.354360 3.661169 3.931651 3.879920 3.625665 17 C 3.879879 3.931490 3.661125 3.354321 3.345387 18 C 4.368192 3.886565 3.412665 3.560193 4.064453 19 O 4.196416 3.590920 3.591122 4.196629 4.670617 20 H 3.376435 4.083122 4.568479 4.378931 3.793745 21 H 4.378933 4.568288 4.082936 3.376255 3.224407 22 O 5.247849 4.548902 3.732314 3.875198 4.649383 23 O 3.875125 3.732494 4.549342 5.248096 5.296508 6 7 8 9 10 6 C 0.000000 7 H 2.134902 0.000000 8 H 3.213968 2.500308 0.000000 9 H 3.688011 4.194785 2.259505 0.000000 10 H 3.439388 5.020984 4.194867 2.500345 0.000000 11 H 2.185574 4.313063 4.759084 4.133243 2.497445 12 H 1.100058 2.497445 4.133287 4.758985 4.313063 13 H 3.206229 2.511271 1.803464 2.888550 4.197511 14 H 3.680146 4.197591 2.888471 1.803465 2.511232 15 C 4.064365 3.813496 4.358991 4.913277 5.095196 16 C 3.345377 3.765061 4.741594 5.052925 4.577116 17 C 3.625697 4.577091 5.052754 4.741577 3.765012 18 C 4.451090 5.094958 4.912911 4.359033 3.813679 19 O 4.670530 4.686281 4.504114 4.504412 4.686608 20 H 3.224425 3.576658 5.100377 5.678765 5.161901 21 H 3.793839 5.161960 5.678588 5.100194 3.576402 22 O 5.296483 6.065796 5.474575 4.464426 3.805377 23 O 4.649261 3.805162 4.464508 5.475089 6.066101 11 12 13 14 15 11 H 0.000000 12 H 2.462721 0.000000 13 H 4.753890 4.129270 0.000000 14 H 4.129314 4.753989 2.253154 0.000000 15 C 5.225427 4.658849 2.609331 3.454522 0.000000 16 C 4.171300 3.751976 3.276590 3.711795 1.496678 17 C 3.752004 4.171399 3.711462 3.276639 2.303864 18 C 4.659011 5.225447 3.453960 2.609375 2.273730 19 O 5.456765 5.456654 2.793809 2.794246 1.410066 20 H 4.212582 3.309312 3.818504 4.560582 2.268261 21 H 3.309340 4.212810 4.560230 3.818346 3.379159 22 O 5.174515 6.141668 4.197405 2.757974 3.403963 23 O 6.141617 5.174256 2.758206 4.198107 1.217136 16 17 18 19 20 16 C 0.000000 17 C 1.349212 0.000000 18 C 2.303864 1.496678 0.000000 19 O 2.356288 2.356288 1.410065 0.000000 20 H 1.090372 2.216230 3.379159 3.383442 0.000000 21 H 2.216230 1.090372 2.268262 3.383442 2.759212 22 O 3.505618 2.508548 1.217136 2.240290 4.565793 23 O 2.508548 3.505618 3.403962 2.240290 2.929711 21 22 23 21 H 0.000000 22 O 2.929711 0.000000 23 O 4.565793 4.444478 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1130870 0.7056413 0.5878512 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 452.3238191503 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.912215188373E-01 A.U. after 11 cycles Convg = 0.5433D-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 -0.000800696 0.000001643 0.000429943 2 6 -0.000518237 -0.000001671 0.000260059 3 6 -0.000518262 0.000001567 0.000260101 4 6 -0.000800557 -0.000001769 0.000429870 5 6 -0.000950536 -0.000000784 0.000515099 6 6 -0.000950644 0.000000644 0.000515155 7 1 -0.000071297 0.000000394 0.000038464 8 1 -0.000020655 0.000000155 0.000030385 9 1 -0.000020674 -0.000000155 0.000030388 10 1 -0.000071272 -0.000000404 0.000038450 11 1 -0.000092235 -0.000000516 0.000051659 12 1 -0.000092254 0.000000504 0.000051671 13 1 -0.000045713 0.000001693 -0.000002751 14 1 -0.000045709 -0.000001706 -0.000002729 15 6 0.000533761 0.000008093 -0.000280697 16 6 0.001633569 -0.000012091 -0.001013646 17 6 0.001633559 0.000012348 -0.001013649 18 6 0.000533755 -0.000008006 -0.000280701 19 8 -0.000163633 -0.000000011 0.000209615 20 1 0.000206274 0.000012754 -0.000108864 21 1 0.000206276 -0.000012720 -0.000108863 22 8 0.000207587 -0.000022431 -0.000024490 23 8 0.000207594 0.000022470 -0.000024469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633569 RMS 0.000435599 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: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.55144 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911711 -1.409098 0.427756 2 6 0 -1.237624 -0.760737 1.577505 3 6 0 -1.237932 0.761072 1.577286 4 6 0 -1.912167 1.408832 0.427285 5 6 0 -2.485794 0.723716 -0.574723 6 6 0 -2.485573 -0.724503 -0.574473 7 1 0 -1.915865 -2.510592 0.446791 8 1 0 -1.724717 -1.129589 2.522142 9 1 0 -1.725276 1.130001 2.521765 10 1 0 -1.916659 2.510331 0.445943 11 1 0 -2.983808 1.230715 -1.414396 12 1 0 -2.983456 -1.231943 -1.413957 13 1 0 -0.170834 -1.126066 1.606593 14 1 0 -0.171292 1.126837 1.606384 15 6 0 1.567062 -1.136752 -0.351640 16 6 0 0.754906 -0.674616 -1.520827 17 6 0 0.754763 0.674554 -1.520877 18 6 0 1.566820 1.136948 -0.351722 19 8 0 2.047074 0.000175 0.330434 20 1 0 0.270338 -1.379790 -2.196724 21 1 0 0.270045 1.379576 -2.196826 22 8 0 1.873415 2.222358 0.105738 23 8 0 1.873893 -2.222062 0.105898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482123 0.000000 3 C 2.546574 1.521809 0.000000 4 C 2.817930 2.546574 1.482123 0.000000 5 C 2.425579 2.897173 2.487911 1.342554 0.000000 6 C 1.342554 2.487911 2.897173 2.425579 1.448219 7 H 1.101666 2.191009 3.527237 3.919475 3.439340 8 H 2.121214 1.125012 2.168943 3.296535 3.688435 9 H 3.296462 2.168945 1.125013 2.121208 3.214296 10 H 3.919475 3.527237 2.191008 1.101666 2.134869 11 H 3.392865 3.995811 3.495541 2.138207 1.100053 12 H 2.138206 3.495541 3.995811 3.392864 2.185540 13 H 2.121419 1.127986 2.168144 3.293739 3.679521 14 H 3.293812 2.168140 1.127985 2.121424 3.205722 15 C 3.575402 3.424799 3.897497 4.380840 4.465059 16 C 3.383384 3.684733 3.953595 3.905019 3.654118 17 C 3.904980 3.953434 3.684690 3.383344 3.376216 18 C 4.380653 3.897182 3.424761 3.575489 4.079727 19 O 4.203273 3.594915 3.595118 4.203485 4.678645 20 H 3.413223 4.111202 4.593618 4.407399 3.827778 21 H 4.407402 4.593427 4.111017 3.413043 3.264356 22 O 5.255317 4.554505 3.739157 3.885338 4.659577 23 O 3.885267 3.739336 4.554945 5.255562 5.305443 6 7 8 9 10 6 C 0.000000 7 H 2.134869 0.000000 8 H 3.214347 2.500158 0.000000 9 H 3.688351 4.194731 2.259591 0.000000 10 H 3.439340 5.020923 4.194814 2.500195 0.000000 11 H 2.185540 4.312992 4.759483 4.133692 2.497414 12 H 1.100053 2.497414 4.133737 4.759382 4.312992 13 H 3.205671 2.511411 1.803550 2.888541 4.197428 14 H 3.679606 4.197509 2.888460 1.803551 2.511371 15 C 4.079640 3.828278 4.369723 4.922816 5.106238 16 C 3.376208 3.791484 4.764571 5.074495 4.598840 17 C 3.654151 4.598819 5.074324 4.764555 3.791432 18 C 4.465032 5.106003 4.922449 4.369768 3.828456 19 O 4.678558 4.692801 4.506258 4.506558 4.693124 20 H 3.264375 3.611976 5.129380 5.704881 5.186491 21 H 3.827872 5.186552 5.704704 5.129200 3.611718 22 O 5.305418 6.072543 5.479153 4.470012 3.816194 23 O 4.659456 3.815982 4.470092 5.479667 6.072846 11 12 13 14 15 11 H 0.000000 12 H 2.462659 0.000000 13 H 4.753274 4.128653 0.000000 14 H 4.128698 4.753375 2.252903 0.000000 15 C 5.238776 4.673841 2.618220 3.461152 0.000000 16 C 4.197570 3.781188 3.292653 3.725927 1.496719 17 C 3.781212 4.197671 3.725592 3.292705 2.303861 18 C 4.674000 5.238797 3.460589 2.618266 2.273700 19 O 5.465202 5.465093 2.795732 2.796170 1.410049 20 H 4.244554 3.349888 3.837217 4.576227 2.268237 21 H 3.349913 4.244783 4.575873 3.837064 3.379182 22 O 5.185246 6.150680 4.200412 2.762776 3.403919 23 O 6.150628 5.184991 2.763006 4.201115 1.217121 16 17 18 19 20 16 C 0.000000 17 C 1.349170 0.000000 18 C 2.303861 1.496719 0.000000 19 O 2.356313 2.356312 1.410048 0.000000 20 H 1.090373 2.216251 3.379182 3.383434 0.000000 21 H 2.216251 1.090373 2.268237 3.383433 2.759366 22 O 3.505601 2.508577 1.217122 2.240255 4.565814 23 O 2.508577 3.505601 3.403918 2.240255 2.929655 21 22 23 21 H 0.000000 22 O 2.929655 0.000000 23 O 4.565814 4.444420 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114609 0.7008801 0.5850025 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 451.8430086429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.915080094682E-01 A.U. after 11 cycles Convg = 0.6080D-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=7.72D-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 -0.000748847 0.000002242 0.000399301 2 6 -0.000464200 -0.000001805 0.000227711 3 6 -0.000464229 0.000001710 0.000227755 4 6 -0.000748708 -0.000002360 0.000399230 5 6 -0.000924730 -0.000000201 0.000500483 6 6 -0.000924832 0.000000066 0.000500537 7 1 -0.000065737 0.000000342 0.000035272 8 1 -0.000016296 0.000000297 0.000027348 9 1 -0.000016317 -0.000000298 0.000027352 10 1 -0.000065713 -0.000000351 0.000035258 11 1 -0.000090974 -0.000000579 0.000051368 12 1 -0.000090992 0.000000568 0.000051379 13 1 -0.000041399 0.000001558 -0.000005100 14 1 -0.000041395 -0.000001570 -0.000005077 15 6 0.000500496 0.000008109 -0.000263069 16 6 0.001569930 -0.000012207 -0.000956683 17 6 0.001569918 0.000012455 -0.000956684 18 6 0.000500488 -0.000008029 -0.000263074 19 8 -0.000188780 -0.000000013 0.000203962 20 1 0.000198743 0.000013008 -0.000101322 21 1 0.000198745 -0.000012975 -0.000101322 22 8 0.000177405 -0.000022751 -0.000017318 23 8 0.000177422 0.000022784 -0.000017305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569930 RMS 0.000414697 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: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 9.81678 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919970 -1.409086 0.432123 2 6 0 -1.242626 -0.760735 1.579931 3 6 0 -1.242934 0.761069 1.579714 4 6 0 -1.920424 1.408818 0.431652 5 6 0 -2.496160 0.723705 -0.569115 6 6 0 -2.495940 -0.724493 -0.568864 7 1 0 -1.924441 -2.510564 0.451364 8 1 0 -1.726852 -1.129623 2.526019 9 1 0 -1.727413 1.130035 2.525642 10 1 0 -1.925232 2.510301 0.450514 11 1 0 -2.996143 1.230687 -1.407621 12 1 0 -2.995793 -1.231917 -1.407181 13 1 0 -0.175700 -1.125954 1.605706 14 1 0 -0.176159 1.126724 1.605500 15 6 0 1.572666 -1.136738 -0.354414 16 6 0 0.772211 -0.674596 -1.531690 17 6 0 0.772069 0.674537 -1.531739 18 6 0 1.572423 1.136936 -0.354496 19 8 0 2.045648 0.000175 0.332543 20 1 0 0.294984 -1.379857 -2.212701 21 1 0 0.294691 1.379647 -2.212803 22 8 0 1.874873 2.222331 0.105712 23 8 0 1.875351 -2.222035 0.105873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482099 0.000000 3 C 2.546550 1.521803 0.000000 4 C 2.817905 2.546550 1.482099 0.000000 5 C 2.425546 2.897120 2.487857 1.342529 0.000000 6 C 1.342529 2.487857 2.897121 2.425545 1.448199 7 H 1.101655 2.190990 3.527209 3.919434 3.439293 8 H 2.121272 1.125004 2.168959 3.296593 3.688701 9 H 3.296519 2.168962 1.125005 2.121266 3.214591 10 H 3.919434 3.527210 2.190990 1.101655 2.134836 11 H 3.392817 3.995754 3.495490 2.138182 1.100048 12 H 2.138182 3.495489 3.995753 3.392817 2.185508 13 H 2.121306 1.127999 2.168068 3.293560 3.679078 14 H 3.293634 2.168065 1.127998 2.121311 3.205274 15 C 3.590448 3.436414 3.907701 4.393112 4.479139 16 C 3.412313 3.707988 3.975271 3.930091 3.682940 17 C 3.930053 3.975110 3.707946 3.412271 3.407401 18 C 4.392927 3.907386 3.436376 3.590533 4.095142 19 O 4.209757 3.598292 3.598495 4.209968 4.686630 20 H 3.449923 4.139036 4.618568 4.435916 3.862232 21 H 4.435921 4.618378 4.138854 3.449743 3.304666 22 O 5.262563 4.559694 3.745489 3.895166 4.669818 23 O 3.895097 3.745668 4.560134 5.262807 5.314423 6 7 8 9 10 6 C 0.000000 7 H 2.134836 0.000000 8 H 3.214643 2.500046 0.000000 9 H 3.688615 4.194688 2.259657 0.000000 10 H 3.439293 5.020865 4.194773 2.500085 0.000000 11 H 2.185508 4.312926 4.759799 4.134049 2.497384 12 H 1.100048 2.497384 4.134094 4.759695 4.312925 13 H 3.205221 2.511522 1.803624 2.888525 4.197342 14 H 3.679165 4.197426 2.888443 1.803625 2.511481 15 C 4.095057 3.842711 4.379926 4.931886 5.117039 16 C 3.407395 3.817750 4.787208 5.095759 4.620487 17 C 3.682974 4.620469 5.095586 4.787194 3.817694 18 C 4.479113 5.116808 4.931518 4.379973 3.842885 19 O 4.686545 4.698886 4.507719 4.508021 4.699206 20 H 3.304687 3.647134 5.158091 5.730754 5.211085 21 H 3.862326 5.211149 5.730576 5.157913 3.646875 22 O 5.314399 6.079026 5.483238 4.475001 3.826567 23 O 4.669699 3.826360 4.475079 5.483754 6.079327 11 12 13 14 15 11 H 0.000000 12 H 2.462604 0.000000 13 H 4.752767 4.128152 0.000000 14 H 4.128198 4.752870 2.252678 0.000000 15 C 5.252424 4.689157 2.626589 3.467407 0.000000 16 C 4.224451 3.811032 3.308401 3.739802 1.496757 17 C 3.811053 4.224555 3.739465 3.308456 2.303860 18 C 4.689313 5.252447 3.466843 2.626638 2.273674 19 O 5.473754 5.473647 2.797052 2.797492 1.410033 20 H 4.277220 3.391159 3.855677 4.591687 2.268217 21 H 3.391179 4.277450 4.591331 3.855530 3.379205 22 O 5.196184 6.159875 4.203076 2.767029 3.403879 23 O 6.159821 5.195932 2.767256 4.203779 1.217107 16 17 18 19 20 16 C 0.000000 17 C 1.349133 0.000000 18 C 2.303860 1.496757 0.000000 19 O 2.356336 2.356336 1.410032 0.000000 20 H 1.090374 2.216271 3.379205 3.383427 0.000000 21 H 2.216271 1.090374 2.268218 3.383427 2.759504 22 O 3.505586 2.508604 1.217108 2.240222 4.565835 23 O 2.508604 3.505586 3.403878 2.240222 2.929609 21 22 23 21 H 0.000000 22 O 2.929608 0.000000 23 O 4.565835 4.444366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099090 0.6962199 0.5821876 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 451.3732562678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.917806278507E-01 A.U. after 11 cycles Convg = 0.6803D-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 -0.000700190 0.000002838 0.000370880 2 6 -0.000414471 -0.000001968 0.000198121 3 6 -0.000414503 0.000001880 0.000198168 4 6 -0.000700058 -0.000002948 0.000370808 5 6 -0.000895309 0.000000405 0.000484535 6 6 -0.000895408 -0.000000535 0.000484589 7 1 -0.000060733 0.000000318 0.000032423 8 1 -0.000012250 0.000000425 0.000024508 9 1 -0.000012273 -0.000000425 0.000024513 10 1 -0.000060712 -0.000000327 0.000032410 11 1 -0.000089122 -0.000000652 0.000050816 12 1 -0.000089138 0.000000642 0.000050828 13 1 -0.000037479 0.000001464 -0.000007263 14 1 -0.000037475 -0.000001475 -0.000007238 15 6 0.000468501 0.000008074 -0.000246412 16 6 0.001505556 -0.000012268 -0.000900331 17 6 0.001505550 0.000012507 -0.000900335 18 6 0.000468491 -0.000007997 -0.000246415 19 8 -0.000209554 -0.000000015 0.000195863 20 1 0.000191069 0.000013201 -0.000093918 21 1 0.000191072 -0.000013169 -0.000093918 22 8 0.000149206 -0.000023142 -0.000011320 23 8 0.000149231 0.000023168 -0.000011313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505556 RMS 0.000394160 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: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 10.08213 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928095 -1.409074 0.436397 2 6 0 -1.247318 -0.760732 1.582149 3 6 0 -1.247626 0.761066 1.581932 4 6 0 -1.928547 1.408805 0.435924 5 6 0 -2.506706 0.723695 -0.563416 6 6 0 -2.506487 -0.724485 -0.563165 7 1 0 -1.932787 -2.510537 0.455794 8 1 0 -1.728554 -1.129648 2.529742 9 1 0 -1.729119 1.130060 2.529365 10 1 0 -1.933576 2.510273 0.454941 11 1 0 -3.008852 1.230662 -1.400630 12 1 0 -3.008505 -1.231893 -1.400189 13 1 0 -0.180269 -1.125852 1.604493 14 1 0 -0.180728 1.126620 1.604291 15 6 0 1.578188 -1.136726 -0.357138 16 6 0 0.789647 -0.674578 -1.542469 17 6 0 0.789504 0.674522 -1.542519 18 6 0 1.577945 1.136924 -0.357221 19 8 0 2.043985 0.000174 0.334700 20 1 0 0.319831 -1.379918 -2.228537 21 1 0 0.319538 1.379711 -2.228639 22 8 0 1.876165 2.222306 0.105739 23 8 0 1.876643 -2.222009 0.105899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482077 0.000000 3 C 2.546526 1.521798 0.000000 4 C 2.817879 2.546526 1.482077 0.000000 5 C 2.425514 2.897072 2.487809 1.342506 0.000000 6 C 1.342506 2.487808 2.897073 2.425514 1.448179 7 H 1.101644 2.190973 3.527183 3.919395 3.439248 8 H 2.121318 1.124998 2.168971 3.296637 3.688906 9 H 3.296561 2.168974 1.124999 2.121312 3.214820 10 H 3.919395 3.527184 2.190972 1.101644 2.134805 11 H 3.392773 3.995701 3.495442 2.138160 1.100043 12 H 2.138160 3.495442 3.995701 3.392773 2.185478 13 H 2.121217 1.128009 2.167999 3.293405 3.678717 14 H 3.293480 2.167995 1.128008 2.121222 3.204914 15 C 3.605258 3.447562 3.917503 4.405209 4.493336 16 C 3.441150 3.730936 3.996678 3.955137 3.712095 17 C 3.955101 3.996517 3.730895 3.441106 3.438904 18 C 4.405026 3.917188 3.447526 3.605341 4.110675 19 O 4.215891 3.601080 3.601284 4.216100 4.694558 20 H 3.486530 4.166614 4.643319 4.464475 3.897066 21 H 4.464481 4.643128 4.166435 3.486350 3.345292 22 O 5.269597 4.564477 3.751325 3.904695 4.680081 23 O 3.904628 3.751503 4.564917 5.269839 5.323429 6 7 8 9 10 6 C 0.000000 7 H 2.134805 0.000000 8 H 3.214873 2.499966 0.000000 9 H 3.688818 4.194655 2.259708 0.000000 10 H 3.439248 5.020810 4.194742 2.500005 0.000000 11 H 2.185478 4.312864 4.760048 4.134333 2.497353 12 H 1.100043 2.497353 4.134379 4.759942 4.312863 13 H 3.204860 2.511610 1.803687 2.888505 4.197256 14 H 3.678805 4.197341 2.888420 1.803687 2.511568 15 C 4.110591 3.856833 4.389609 4.940495 5.127627 16 C 3.438899 3.843884 4.809504 5.116711 4.642076 17 C 3.712130 4.642060 5.116537 4.809492 3.843825 18 C 4.493311 5.127398 4.940126 4.389658 3.857003 19 O 4.694474 4.704578 4.508520 4.508825 4.704895 20 H 3.345315 3.682149 5.186496 5.756372 5.235693 21 H 3.897161 5.235760 5.756193 5.186321 3.681888 22 O 5.323406 6.085266 5.486837 4.479401 3.836534 23 O 4.679963 3.836331 4.479477 5.487356 6.085564 11 12 13 14 15 11 H 0.000000 12 H 2.462555 0.000000 13 H 4.752348 4.127745 0.000000 14 H 4.127792 4.752453 2.252472 0.000000 15 C 5.266340 4.704760 2.634442 3.473287 0.000000 16 C 4.251900 3.841458 3.323817 3.753404 1.496792 17 C 3.841476 4.252005 3.753064 3.323876 2.303860 18 C 4.704912 5.266365 3.472722 2.634495 2.273651 19 O 5.482393 5.482288 2.797787 2.798229 1.410018 20 H 4.310532 3.433059 3.873858 4.606937 2.268202 21 H 3.433074 4.310763 4.606578 3.873716 3.379227 22 O 5.207293 6.169223 4.205395 2.770739 3.403842 23 O 6.169168 5.207044 2.770963 4.206099 1.217094 16 17 18 19 20 16 C 0.000000 17 C 1.349101 0.000000 18 C 2.303860 1.496792 0.000000 19 O 2.356357 2.356357 1.410017 0.000000 20 H 1.090376 2.216289 3.379227 3.383423 0.000000 21 H 2.216289 1.090376 2.268202 3.383422 2.759629 22 O 3.505574 2.508629 1.217095 2.240191 4.565856 23 O 2.508629 3.505574 3.403842 2.240191 2.929569 21 22 23 21 H 0.000000 22 O 2.929569 0.000000 23 O 4.565855 4.444315 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084306 0.6916588 0.5794066 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 450.9144618447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.920395845575E-01 A.U. after 11 cycles Convg = 0.7217D-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 -0.000654203 0.000003425 0.000344339 2 6 -0.000368704 -0.000002151 0.000171051 3 6 -0.000368740 0.000002068 0.000171100 4 6 -0.000654075 -0.000003529 0.000344269 5 6 -0.000862912 0.000000996 0.000467477 6 6 -0.000863007 -0.000001119 0.000467528 7 1 -0.000056172 0.000000316 0.000029846 8 1 -0.000008532 0.000000539 0.000021834 9 1 -0.000008555 -0.000000539 0.000021839 10 1 -0.000056151 -0.000000324 0.000029835 11 1 -0.000086772 -0.000000734 0.000050039 12 1 -0.000086788 0.000000724 0.000050050 13 1 -0.000033925 0.000001399 -0.000009213 14 1 -0.000033921 -0.000001409 -0.000009189 15 6 0.000437650 0.000007999 -0.000230582 16 6 0.001440460 -0.000012293 -0.000844646 17 6 0.001440451 0.000012523 -0.000844647 18 6 0.000437638 -0.000007929 -0.000230581 19 8 -0.000226295 -0.000000017 0.000185778 20 1 0.000183291 0.000013347 -0.000086659 21 1 0.000183293 -0.000013317 -0.000086658 22 8 0.000122969 -0.000023576 -0.000006407 23 8 0.000123000 0.000023599 -0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440460 RMS 0.000373931 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: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 10.34748 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936096 -1.409062 0.440584 2 6 0 -1.251709 -0.760730 1.584162 3 6 0 -1.252018 0.761063 1.583946 4 6 0 -1.936547 1.408792 0.440111 5 6 0 -2.517410 0.723685 -0.557633 6 6 0 -2.517193 -0.724476 -0.557381 7 1 0 -1.940934 -2.510512 0.460097 8 1 0 -1.729826 -1.129668 2.533320 9 1 0 -1.730394 1.130079 2.532943 10 1 0 -1.941719 2.510247 0.459243 11 1 0 -3.021902 1.230639 -1.393438 12 1 0 -3.021557 -1.231872 -1.392995 13 1 0 -0.184551 -1.125757 1.602950 14 1 0 -0.185010 1.126524 1.602751 15 6 0 1.583629 -1.136715 -0.359815 16 6 0 0.807206 -0.674563 -1.553157 17 6 0 0.807063 0.674509 -1.553207 18 6 0 1.583386 1.136915 -0.359898 19 8 0 2.042095 0.000174 0.336893 20 1 0 0.344868 -1.379971 -2.244221 21 1 0 0.344575 1.379769 -2.244323 22 8 0 1.877290 2.222282 0.105814 23 8 0 1.877768 -2.221986 0.105974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482056 0.000000 3 C 2.546504 1.521794 0.000000 4 C 2.817854 2.546504 1.482056 0.000000 5 C 2.425484 2.897029 2.487765 1.342485 0.000000 6 C 1.342485 2.487765 2.897029 2.425484 1.448161 7 H 1.101633 2.190956 3.527158 3.919357 3.439204 8 H 2.121356 1.124994 2.168980 3.296670 3.689064 9 H 3.296592 2.168983 1.124994 2.121350 3.214998 10 H 3.919357 3.527159 2.190956 1.101633 2.134774 11 H 3.392733 3.995653 3.495398 2.138139 1.100039 12 H 2.138139 3.495398 3.995653 3.392732 2.185451 13 H 2.121147 1.128018 2.167934 3.293269 3.678422 14 H 3.293347 2.167931 1.128017 2.121152 3.204626 15 C 3.619845 3.458259 3.926915 4.417140 4.507631 16 C 3.469899 3.753575 4.017815 3.980158 3.741555 17 C 3.980124 4.017653 3.753536 3.469853 3.470692 18 C 4.416959 3.926600 3.458223 3.619925 4.126304 19 O 4.221694 3.603304 3.603508 4.221901 4.702417 20 H 3.523041 4.193928 4.667862 4.493071 3.932249 21 H 4.493080 4.667672 4.193751 3.522860 3.386197 22 O 5.276423 4.568863 3.756674 3.913933 4.690345 23 O 3.913868 3.756851 4.569304 5.276664 5.332442 6 7 8 9 10 6 C 0.000000 7 H 2.134774 0.000000 8 H 3.215052 2.499910 0.000000 9 H 3.688974 4.194630 2.259747 0.000000 10 H 3.439204 5.020759 4.194719 2.499950 0.000000 11 H 2.185451 4.312806 4.760246 4.134559 2.497322 12 H 1.100039 2.497322 4.134606 4.760138 4.312805 13 H 3.204571 2.511680 1.803740 2.888480 4.197169 14 H 3.678512 4.197256 2.888393 1.803741 2.511638 15 C 4.126223 3.870674 4.398780 4.948652 5.138022 16 C 3.470690 3.869906 4.831454 5.137349 4.663620 17 C 3.741591 4.663607 5.137174 4.831444 3.869843 18 C 4.507607 5.137796 4.948280 4.398831 3.870839 19 O 4.702334 4.709909 4.508683 4.508990 4.710223 20 H 3.386221 3.717034 5.214585 5.781726 5.260322 21 H 3.932345 5.260392 5.781547 5.214414 3.716771 22 O 5.332419 6.091279 5.489958 4.483218 3.846123 23 O 4.690230 3.845924 4.483291 5.490478 6.091576 11 12 13 14 15 11 H 0.000000 12 H 2.462511 0.000000 13 H 4.752000 4.127415 0.000000 14 H 4.127462 4.752108 2.252282 0.000000 15 C 5.280498 4.720620 2.641785 3.478794 0.000000 16 C 4.279879 3.872424 3.338888 3.766718 1.496825 17 C 3.872438 4.279986 3.766375 3.338952 2.303861 18 C 4.720770 5.280525 3.478226 2.641841 2.273630 19 O 5.491097 5.490994 2.797959 2.798403 1.410004 20 H 4.344451 3.475533 3.891739 4.621957 2.268190 21 H 3.475544 4.344683 4.621595 3.891603 3.379248 22 O 5.218543 6.178698 4.207371 2.773912 3.403808 23 O 6.178642 5.218296 2.774132 4.208077 1.217082 16 17 18 19 20 16 C 0.000000 17 C 1.349072 0.000000 18 C 2.303861 1.496825 0.000000 19 O 2.356377 2.356377 1.410003 0.000000 20 H 1.090379 2.216306 3.379248 3.383420 0.000000 21 H 2.216306 1.090379 2.268191 3.383420 2.759740 22 O 3.505563 2.508653 1.217082 2.240161 4.565875 23 O 2.508653 3.505563 3.403808 2.240161 2.929537 21 22 23 21 H 0.000000 22 O 2.929537 0.000000 23 O 4.565874 4.444268 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070254 0.6871948 0.5766592 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 450.4665220791 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.922850715654E-01 A.U. after 11 cycles Convg = 0.6591D-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 -0.000610501 0.000004010 0.000319405 2 6 -0.000326595 -0.000002354 0.000146283 3 6 -0.000326637 0.000002276 0.000146335 4 6 -0.000610378 -0.000004106 0.000319337 5 6 -0.000828169 0.000001578 0.000449550 6 6 -0.000828259 -0.000001695 0.000449603 7 1 -0.000051978 0.000000327 0.000027499 8 1 -0.000005135 0.000000641 0.000019302 9 1 -0.000005159 -0.000000642 0.000019308 10 1 -0.000051958 -0.000000334 0.000027488 11 1 -0.000084015 -0.000000823 0.000049075 12 1 -0.000084031 0.000000814 0.000049087 13 1 -0.000030708 0.000001364 -0.000010943 14 1 -0.000030705 -0.000001372 -0.000010918 15 6 0.000407880 0.000007896 -0.000215474 16 6 0.001374809 -0.000012297 -0.000789775 17 6 0.001374801 0.000012519 -0.000789779 18 6 0.000407867 -0.000007828 -0.000215478 19 8 -0.000239376 -0.000000021 0.000174147 20 1 0.000175452 0.000013462 -0.000079557 21 1 0.000175455 -0.000013432 -0.000079556 22 8 0.000098651 -0.000024044 -0.000002468 23 8 0.000098688 0.000024061 -0.000002469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374809 RMS 0.000354002 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: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 10.61283 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943980 -1.409050 0.444693 2 6 0 -1.255808 -0.760729 1.585977 3 6 0 -1.256117 0.761060 1.585761 4 6 0 -1.944430 1.408779 0.444219 5 6 0 -2.528254 0.723675 -0.551772 6 6 0 -2.528038 -0.724468 -0.551519 7 1 0 -1.948902 -2.510488 0.464289 8 1 0 -1.730670 -1.129682 2.536757 9 1 0 -1.731241 1.130094 2.536380 10 1 0 -1.949684 2.510221 0.463434 11 1 0 -3.035260 1.230619 -1.386055 12 1 0 -3.034918 -1.231853 -1.385611 13 1 0 -0.188554 -1.125670 1.601073 14 1 0 -0.189013 1.126435 1.600878 15 6 0 1.588990 -1.136706 -0.362446 16 6 0 0.824882 -0.674548 -1.563747 17 6 0 0.824739 0.674498 -1.563797 18 6 0 1.588747 1.136906 -0.362529 19 8 0 2.039988 0.000174 0.339109 20 1 0 0.370089 -1.380019 -2.259741 21 1 0 0.369796 1.379820 -2.259843 22 8 0 1.878246 2.222260 0.105934 23 8 0 1.878724 -2.221963 0.106095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482036 0.000000 3 C 2.546482 1.521789 0.000000 4 C 2.817829 2.546482 1.482036 0.000000 5 C 2.425456 2.896989 2.487725 1.342466 0.000000 6 C 1.342466 2.487725 2.896989 2.425456 1.448143 7 H 1.101623 2.190941 3.527134 3.919320 3.439163 8 H 2.121386 1.124990 2.168986 3.296694 3.689185 9 H 3.296614 2.168989 1.124991 2.121380 3.215134 10 H 3.919321 3.527135 2.190940 1.101623 2.134744 11 H 3.392695 3.995608 3.495358 2.138119 1.100034 12 H 2.138119 3.495357 3.995608 3.392695 2.185426 13 H 2.121095 1.128025 2.167874 3.293150 3.678181 14 H 3.293230 2.167870 1.128024 2.121100 3.204398 15 C 3.634216 3.468514 3.935945 4.428911 4.522008 16 C 3.498560 3.775905 4.038680 4.005155 3.771292 17 C 4.005123 4.038518 3.775867 3.498513 3.502738 18 C 4.428732 3.935630 3.468479 3.634294 4.142013 19 O 4.227182 3.604986 3.605191 4.227387 4.710197 20 H 3.559456 4.220973 4.692191 4.521702 3.967755 21 H 4.521712 4.692001 4.220798 3.559274 3.427350 22 O 5.283047 4.572859 3.761546 3.922886 4.700593 23 O 3.922824 3.761722 4.573300 5.283287 5.341445 6 7 8 9 10 6 C 0.000000 7 H 2.134744 0.000000 8 H 3.215189 2.499874 0.000000 9 H 3.689093 4.194612 2.259776 0.000000 10 H 3.439163 5.020709 4.194703 2.499915 0.000000 11 H 2.185426 4.312752 4.760402 4.134739 2.497292 12 H 1.100034 2.497292 4.134787 4.760292 4.312751 13 H 3.204341 2.511737 1.803786 2.888452 4.197083 14 H 3.678273 4.197172 2.888363 1.803786 2.511694 15 C 4.141933 3.884256 4.407445 4.956361 5.148239 16 C 3.502738 3.895829 4.853053 5.157668 4.685129 17 C 3.771329 4.685120 5.157492 4.853046 3.895763 18 C 4.521985 5.148016 4.955987 4.407498 3.884417 19 O 4.710115 4.714906 4.508225 4.508535 4.715217 20 H 3.427376 3.751802 5.242351 5.806809 5.284978 21 H 3.967851 5.285050 5.806628 5.242183 3.751537 22 O 5.341422 6.097080 5.492603 4.486456 3.855356 23 O 4.700479 3.855162 4.486527 5.493125 6.097374 11 12 13 14 15 11 H 0.000000 12 H 2.462472 0.000000 13 H 4.751712 4.127147 0.000000 14 H 4.127196 4.751822 2.252105 0.000000 15 C 5.294874 4.736712 2.648620 3.483927 0.000000 16 C 4.308356 3.903893 3.353602 3.779733 1.496855 17 C 3.903903 4.308466 3.779387 3.353671 2.303862 18 C 4.736858 5.294903 3.483357 2.648680 2.273612 19 O 5.499848 5.499747 2.797584 2.798030 1.409992 20 H 4.378945 3.518541 3.909304 4.636733 2.268182 21 H 3.518547 4.379178 4.636368 3.909174 3.379268 22 O 5.229907 6.188278 4.209006 2.776553 3.403778 23 O 6.188221 5.229664 2.776771 4.209714 1.217070 16 17 18 19 20 16 C 0.000000 17 C 1.349046 0.000000 18 C 2.303862 1.496855 0.000000 19 O 2.356394 2.356394 1.409991 0.000000 20 H 1.090382 2.216322 3.379268 3.383418 0.000000 21 H 2.216322 1.090382 2.268182 3.383418 2.759839 22 O 3.505554 2.508675 1.217070 2.240133 4.565892 23 O 2.508675 3.505554 3.403777 2.240133 2.929510 21 22 23 21 H 0.000000 22 O 2.929510 0.000000 23 O 4.565892 4.444223 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1056933 0.6828263 0.5739455 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 450.0293511641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.925172937910E-01 A.U. after 11 cycles Convg = 0.6364D-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 -0.000568838 0.000004594 0.000295892 2 6 -0.000287860 -0.000002573 0.000123623 3 6 -0.000287905 0.000002501 0.000123677 4 6 -0.000568724 -0.000004685 0.000295828 5 6 -0.000791707 0.000002142 0.000431013 6 6 -0.000791800 -0.000002252 0.000431064 7 1 -0.000048080 0.000000347 0.000025338 8 1 -0.000002054 0.000000742 0.000016894 9 1 -0.000002080 -0.000000743 0.000016902 10 1 -0.000048059 -0.000000354 0.000025325 11 1 -0.000080931 -0.000000917 0.000047962 12 1 -0.000080946 0.000000910 0.000047975 13 1 -0.000027807 0.000001346 -0.000012451 14 1 -0.000027803 -0.000001353 -0.000012426 15 6 0.000379164 0.000007757 -0.000201053 16 6 0.001308907 -0.000012288 -0.000735946 17 6 0.001308903 0.000012499 -0.000735948 18 6 0.000379152 -0.000007691 -0.000201052 19 8 -0.000249197 -0.000000021 0.000161397 20 1 0.000167604 0.000013558 -0.000072630 21 1 0.000167606 -0.000013529 -0.000072628 22 8 0.000076206 -0.000024545 0.000000621 23 8 0.000076249 0.000024556 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308907 RMS 0.000334414 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: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 10.87817 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951754 -1.409039 0.448727 2 6 0 -1.259621 -0.760727 1.587595 3 6 0 -1.259931 0.761057 1.587380 4 6 0 -1.952202 1.408766 0.448252 5 6 0 -2.539223 0.723666 -0.545836 6 6 0 -2.539008 -0.724461 -0.545583 7 1 0 -1.956709 -2.510465 0.468381 8 1 0 -1.731087 -1.129693 2.540056 9 1 0 -1.731663 1.130104 2.539679 10 1 0 -1.957487 2.510198 0.467524 11 1 0 -3.048903 1.230600 -1.378488 12 1 0 -3.048564 -1.231837 -1.378042 13 1 0 -0.192284 -1.125587 1.598858 14 1 0 -0.192744 1.126351 1.598668 15 6 0 1.594269 -1.136698 -0.365033 16 6 0 0.842671 -0.674536 -1.574232 17 6 0 0.842528 0.674488 -1.574282 18 6 0 1.594026 1.136899 -0.365115 19 8 0 2.037672 0.000174 0.341338 20 1 0 0.395489 -1.380061 -2.275091 21 1 0 0.395197 1.379867 -2.275193 22 8 0 1.879032 2.222240 0.106097 23 8 0 1.879511 -2.221943 0.106257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482018 0.000000 3 C 2.546462 1.521784 0.000000 4 C 2.817805 2.546462 1.482018 0.000000 5 C 2.425429 2.896952 2.487689 1.342448 0.000000 6 C 1.342448 2.487688 2.896952 2.425429 1.448127 7 H 1.101613 2.190926 3.527112 3.919285 3.439123 8 H 2.121411 1.124988 2.168990 3.296712 3.689275 9 H 3.296630 2.168993 1.124989 2.121404 3.215237 10 H 3.919286 3.527112 2.190925 1.101613 2.134715 11 H 3.392660 3.995568 3.495320 2.138101 1.100030 12 H 2.138101 3.495320 3.995568 3.392660 2.185403 13 H 2.121057 1.128033 2.167816 3.293045 3.677985 14 H 3.293127 2.167813 1.128032 2.121062 3.204218 15 C 3.648377 3.478333 3.944598 4.440526 4.536452 16 C 3.527134 3.797922 4.059268 4.030124 3.801286 17 C 4.030094 4.059106 3.797886 3.527084 3.535019 18 C 4.440349 3.944282 3.478300 3.648453 4.157784 19 O 4.232367 3.606143 3.606349 4.232571 4.717890 20 H 3.595772 4.247742 4.716301 4.550364 4.003564 21 H 4.550375 4.716110 4.247569 3.595590 3.468730 22 O 5.289471 4.576469 3.765945 3.931560 4.710808 23 O 3.931500 3.766121 4.576911 5.289709 5.350425 6 7 8 9 10 6 C 0.000000 7 H 2.134715 0.000000 8 H 3.215294 2.499854 0.000000 9 H 3.689181 4.194600 2.259798 0.000000 10 H 3.439123 5.020663 4.194693 2.499896 0.000000 11 H 2.185403 4.312701 4.760526 4.134883 2.497262 12 H 1.100030 2.497262 4.134932 4.760413 4.312700 13 H 3.204160 2.511784 1.803825 2.888420 4.196997 14 H 3.678080 4.197089 2.888329 1.803825 2.511739 15 C 4.157706 3.897597 4.415607 4.963625 5.158291 16 C 3.535020 3.921662 4.874296 5.177662 4.706610 17 C 3.801324 4.706605 5.177484 4.874292 3.921592 18 C 4.536430 5.158071 4.963249 4.415664 3.897753 19 O 4.717809 4.719590 4.507162 4.507475 4.719898 20 H 3.468759 3.786461 5.269787 5.831614 5.309665 21 H 4.003661 5.309740 5.831432 5.269621 3.786194 22 O 5.350402 6.102676 5.494777 4.489120 3.864250 23 O 4.710696 3.864060 4.489188 5.495301 6.102968 11 12 13 14 15 11 H 0.000000 12 H 2.462437 0.000000 13 H 4.751472 4.126931 0.000000 14 H 4.126981 4.751585 2.251938 0.000000 15 C 5.309449 4.753014 2.654951 3.488686 0.000000 16 C 4.337305 3.935834 3.367949 3.792437 1.496882 17 C 3.935840 4.337417 3.792087 3.368023 2.303865 18 C 4.753157 5.309480 3.488114 2.655015 2.273597 19 O 5.508630 5.508531 2.796677 2.797126 1.409980 20 H 4.413988 3.562046 3.926541 4.651251 2.268176 21 H 3.562048 4.414223 4.650882 3.926416 3.379288 22 O 5.241363 6.197944 4.210300 2.778668 3.403750 23 O 6.197886 5.241123 2.778883 4.211010 1.217059 16 17 18 19 20 16 C 0.000000 17 C 1.349023 0.000000 18 C 2.303865 1.496882 0.000000 19 O 2.356410 2.356410 1.409979 0.000000 20 H 1.090386 2.216337 3.379288 3.383418 0.000000 21 H 2.216337 1.090386 2.268176 3.383417 2.759928 22 O 3.505546 2.508694 1.217059 2.240107 4.565909 23 O 2.508694 3.505546 3.403749 2.240107 2.929488 21 22 23 21 H 0.000000 22 O 2.929488 0.000000 23 O 4.565909 4.444182 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044346 0.6785518 0.5712656 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 449.6028960599 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.927364920501E-01 A.U. after 11 cycles Convg = 0.6805D-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 -0.000529086 0.000005182 0.000273677 2 6 -0.000252245 -0.000002811 0.000102897 3 6 -0.000252293 0.000002743 0.000102954 4 6 -0.000528973 -0.000005267 0.000273612 5 6 -0.000754087 0.000002688 0.000412100 6 6 -0.000754173 -0.000002793 0.000412151 7 1 -0.000044450 0.000000374 0.000023339 8 1 0.000000724 0.000000835 0.000014596 9 1 0.000000697 -0.000000836 0.000014604 10 1 -0.000044431 -0.000000381 0.000023328 11 1 -0.000077611 -0.000001018 0.000046745 12 1 -0.000077625 0.000001011 0.000046758 13 1 -0.000025194 0.000001348 -0.000013742 14 1 -0.000025189 -0.000001354 -0.000013716 15 6 0.000351511 0.000007597 -0.000187286 16 6 0.001243150 -0.000012284 -0.000683413 17 6 0.001243138 0.000012487 -0.000683412 18 6 0.000351493 -0.000007535 -0.000187286 19 8 -0.000256145 -0.000000023 0.000147913 20 1 0.000159801 0.000013644 -0.000065899 21 1 0.000159803 -0.000013617 -0.000065898 22 8 0.000055570 -0.000025069 0.000002990 23 8 0.000055613 0.000025076 0.000002988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243150 RMS 0.000315227 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: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 11.14352 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959420 -1.409028 0.452690 2 6 0 -1.263154 -0.760725 1.589018 3 6 0 -1.263464 0.761055 1.588804 4 6 0 -1.959866 1.408753 0.452214 5 6 0 -2.550303 0.723658 -0.539829 6 6 0 -2.550090 -0.724454 -0.539575 7 1 0 -1.964367 -2.510444 0.472382 8 1 0 -1.731079 -1.129701 2.543218 9 1 0 -1.731659 1.130112 2.542841 10 1 0 -1.965141 2.510175 0.471522 11 1 0 -3.062812 1.230584 -1.370742 12 1 0 -3.062476 -1.231822 -1.370294 13 1 0 -0.195749 -1.125508 1.596303 14 1 0 -0.196209 1.126272 1.596118 15 6 0 1.599466 -1.136691 -0.367574 16 6 0 0.860569 -0.674524 -1.584605 17 6 0 0.860425 0.674479 -1.584655 18 6 0 1.599223 1.136893 -0.367657 19 8 0 2.035153 0.000174 0.343572 20 1 0 0.421068 -1.380099 -2.290264 21 1 0 0.420775 1.379908 -2.290366 22 8 0 1.879645 2.222221 0.106299 23 8 0 1.880124 -2.221924 0.106459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482001 0.000000 3 C 2.546442 1.521780 0.000000 4 C 2.817781 2.546442 1.482001 0.000000 5 C 2.425404 2.896919 2.487656 1.342431 0.000000 6 C 1.342431 2.487656 2.896919 2.425404 1.448112 7 H 1.101604 2.190912 3.527090 3.919252 3.439085 8 H 2.121431 1.124986 2.168992 3.296724 3.689342 9 H 3.296640 2.168995 1.124987 2.121424 3.215313 10 H 3.919252 3.527091 2.190911 1.101604 2.134687 11 H 3.392628 3.995531 3.495286 2.138084 1.100026 12 H 2.138084 3.495286 3.995531 3.392628 2.185382 13 H 2.121031 1.128040 2.167762 3.292952 3.677826 14 H 3.293036 2.167759 1.128039 2.121037 3.204079 15 C 3.662332 3.487721 3.952876 4.451987 4.550951 16 C 3.555616 3.819622 4.079575 4.055063 3.831516 17 C 4.055035 4.079412 3.819587 3.555565 3.567513 18 C 4.451811 3.952560 3.487689 3.662405 4.173604 19 O 4.237260 3.606789 3.606996 4.237461 4.725488 20 H 3.631990 4.274231 4.740185 4.579053 4.039661 21 H 4.579066 4.739994 4.274061 3.631808 3.510320 22 O 5.295694 4.579695 3.769876 3.939953 4.720975 23 O 3.939896 3.770051 4.580137 5.295932 5.359368 6 7 8 9 10 6 C 0.000000 7 H 2.134687 0.000000 8 H 3.215372 2.499847 0.000000 9 H 3.689246 4.194592 2.259813 0.000000 10 H 3.439085 5.020619 4.194688 2.499890 0.000000 11 H 2.185382 4.312654 4.760624 4.134997 2.497233 12 H 1.100026 2.497233 4.135048 4.760508 4.312653 13 H 3.204020 2.511823 1.803858 2.888387 4.196913 14 H 3.677924 4.197007 2.888293 1.803859 2.511777 15 C 4.173528 3.910707 4.423267 4.970443 5.168185 16 C 3.567516 3.947411 4.895176 5.197323 4.728066 17 C 3.831556 4.728064 5.197143 4.895174 3.947337 18 C 4.550929 5.167968 4.970065 4.423327 3.910859 19 O 4.725408 4.723976 4.505503 4.505820 4.724281 20 H 3.510350 3.821019 5.296884 5.856133 5.334387 21 H 4.039758 5.334465 5.855949 5.296721 3.820749 22 O 5.359346 6.108073 5.496479 4.491209 3.872814 23 O 4.720866 3.872629 4.491273 5.497006 6.108363 11 12 13 14 15 11 H 0.000000 12 H 2.462407 0.000000 13 H 4.751272 4.126758 0.000000 14 H 4.126809 4.751389 2.251780 0.000000 15 C 5.324207 4.769507 2.660777 3.493070 0.000000 16 C 4.366703 3.968222 3.381919 3.804819 1.496907 17 C 3.968224 4.366817 3.804465 3.381998 2.303867 18 C 4.769647 5.324239 3.492495 2.660845 2.273584 19 O 5.517430 5.517334 2.795249 2.795701 1.409969 20 H 4.449563 3.606024 3.943435 4.665499 2.268172 21 H 3.606021 4.449798 4.665127 3.943318 3.379306 22 O 5.252892 6.207681 4.211254 2.780258 3.403725 23 O 6.207621 5.252656 2.780470 4.211966 1.217048 16 17 18 19 20 16 C 0.000000 17 C 1.349004 0.000000 18 C 2.303867 1.496908 0.000000 19 O 2.356424 2.356424 1.409969 0.000000 20 H 1.090390 2.216351 3.379306 3.383418 0.000000 21 H 2.216351 1.090390 2.268172 3.383417 2.760007 22 O 3.505539 2.508712 1.217049 2.240083 4.565924 23 O 2.508712 3.505539 3.403724 2.240083 2.929470 21 22 23 21 H 0.000000 22 O 2.929470 0.000000 23 O 4.565924 4.444144 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032497 0.6743704 0.5686195 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 449.1871450888 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.929429577081E-01 A.U. after 11 cycles Convg = 0.6590D-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 -0.000491149 0.000005780 0.000252661 2 6 -0.000219545 -0.000003060 0.000083962 3 6 -0.000219596 0.000002995 0.000084020 4 6 -0.000491040 -0.000005859 0.000252597 5 6 -0.000715890 0.000003224 0.000393078 6 6 -0.000715974 -0.000003322 0.000393128 7 1 -0.000041036 0.000000406 0.000021475 8 1 0.000003219 0.000000929 0.000012400 9 1 0.000003193 -0.000000930 0.000012410 10 1 -0.000041017 -0.000000412 0.000021463 11 1 -0.000074106 -0.000001125 0.000045451 12 1 -0.000074120 0.000001119 0.000045464 13 1 -0.000022854 0.000001360 -0.000014831 14 1 -0.000022849 -0.000001366 -0.000014806 15 6 0.000324947 0.000007403 -0.000174156 16 6 0.001177965 -0.000012282 -0.000632446 17 6 0.001177960 0.000012477 -0.000632451 18 6 0.000324932 -0.000007350 -0.000174155 19 8 -0.000260617 -0.000000024 0.000134034 20 1 0.000152097 0.000013731 -0.000059385 21 1 0.000152099 -0.000013704 -0.000059384 22 8 0.000036666 -0.000025621 0.000004738 23 8 0.000036715 0.000025630 0.000004733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177965 RMS 0.000296528 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: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 11.40887 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966980 -1.409017 0.456584 2 6 0 -1.266407 -0.760723 1.590246 3 6 0 -1.266719 0.761052 1.590033 4 6 0 -1.967424 1.408741 0.456107 5 6 0 -2.561484 0.723650 -0.533753 6 6 0 -2.561272 -0.724447 -0.533498 7 1 0 -1.971883 -2.510424 0.476296 8 1 0 -1.730644 -1.129706 2.546242 9 1 0 -1.731228 1.130117 2.545866 10 1 0 -1.972654 2.510154 0.475434 11 1 0 -3.076971 1.230569 -1.362821 12 1 0 -3.076637 -1.231809 -1.362371 13 1 0 -0.198949 -1.125434 1.593404 14 1 0 -0.199410 1.126196 1.593223 15 6 0 1.604578 -1.136685 -0.370071 16 6 0 0.878569 -0.674514 -1.594861 17 6 0 0.878426 0.674472 -1.594911 18 6 0 1.604334 1.136887 -0.370154 19 8 0 2.032435 0.000174 0.345804 20 1 0 0.446823 -1.380133 -2.305253 21 1 0 0.446530 1.379946 -2.305355 22 8 0 1.880082 2.222203 0.106539 23 8 0 1.880562 -2.221906 0.106699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481984 0.000000 3 C 2.546423 1.521775 0.000000 4 C 2.817758 2.546423 1.481984 0.000000 5 C 2.425380 2.896888 2.487626 1.342416 0.000000 6 C 1.342416 2.487626 2.896888 2.425380 1.448098 7 H 1.101594 2.190898 3.527070 3.919220 3.439050 8 H 2.121447 1.124985 2.168993 3.296732 3.689389 9 H 3.296646 2.168996 1.124986 2.121440 3.215368 10 H 3.919220 3.527071 2.190898 1.101594 2.134660 11 H 3.392599 3.995496 3.495255 2.138069 1.100021 12 H 2.138069 3.495254 3.995496 3.392599 2.185363 13 H 2.121017 1.128047 2.167711 3.292870 3.677700 14 H 3.292955 2.167707 1.128046 2.121023 3.203976 15 C 3.676078 3.496676 3.960777 4.463291 4.565491 16 C 3.584002 3.840998 4.099593 4.079964 3.861966 17 C 4.079938 4.099429 3.840965 3.583949 3.600202 18 C 4.463116 3.960461 3.496645 3.676149 4.189460 19 O 4.241864 3.606932 3.607140 4.242064 4.732984 20 H 3.668109 4.300435 4.763838 4.607768 4.076031 21 H 4.607782 4.763647 4.300268 3.667926 3.552105 22 O 5.301714 4.582535 3.773337 3.948066 4.731083 23 O 3.948011 3.773511 4.582979 5.301951 5.368264 6 7 8 9 10 6 C 0.000000 7 H 2.134660 0.000000 8 H 3.215428 2.499851 0.000000 9 H 3.689290 4.194588 2.259823 0.000000 10 H 3.439049 5.020578 4.194686 2.499895 0.000000 11 H 2.185363 4.312609 4.760700 4.135087 2.497205 12 H 1.100021 2.497205 4.135139 4.760581 4.312609 13 H 3.203915 2.511857 1.803887 2.888351 4.196830 14 H 3.677800 4.196926 2.888255 1.803887 2.511809 15 C 4.189386 3.923591 4.430421 4.976814 5.177924 16 C 3.600207 3.973076 4.915682 5.216642 4.749496 17 C 3.862007 4.749497 5.216460 4.915683 3.972998 18 C 4.565471 5.177711 4.976433 4.430484 3.923739 19 O 4.732906 4.728075 4.503256 4.503577 4.728377 20 H 3.552137 3.855479 5.323634 5.880358 5.359144 21 H 4.076129 5.359224 5.880173 5.323476 3.855206 22 O 5.368242 6.113274 5.497708 4.492720 3.881053 23 O 4.730975 3.880874 4.492781 5.498238 6.113561 11 12 13 14 15 11 H 0.000000 12 H 2.462379 0.000000 13 H 4.751107 4.126622 0.000000 14 H 4.126674 4.751227 2.251630 0.000000 15 C 5.339133 4.786176 2.666097 3.497074 0.000000 16 C 4.396531 4.001036 3.395498 3.816868 1.496930 17 C 4.001034 4.396647 3.816510 3.395583 2.303870 18 C 4.786312 5.339168 3.496496 2.666169 2.273572 19 O 5.526238 5.526144 2.793308 2.793763 1.409960 20 H 4.485651 3.650452 3.959977 4.679468 2.268169 21 H 3.650444 4.485889 4.679091 3.959866 3.379324 22 O 5.264478 6.217472 4.211865 2.781322 3.403702 23 O 6.217412 5.264246 2.781530 4.212580 1.217038 16 17 18 19 20 16 C 0.000000 17 C 1.348986 0.000000 18 C 2.303870 1.496930 0.000000 19 O 2.356436 2.356436 1.409959 0.000000 20 H 1.090394 2.216364 3.379324 3.383418 0.000000 21 H 2.216364 1.090394 2.268169 3.383418 2.760079 22 O 3.505533 2.508728 1.217039 2.240061 4.565939 23 O 2.508728 3.505533 3.403702 2.240061 2.929454 21 22 23 21 H 0.000000 22 O 2.929454 0.000000 23 O 4.565938 4.444109 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021395 0.6702816 0.5660079 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 448.7821338618 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.931370399525E-01 A.U. after 11 cycles Convg = 0.8120D-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 -0.000455020 0.000006393 0.000232792 2 6 -0.000189567 -0.000003326 0.000066684 3 6 -0.000189617 0.000003265 0.000066742 4 6 -0.000454911 -0.000006466 0.000232727 5 6 -0.000677573 0.000003756 0.000374158 6 6 -0.000677655 -0.000003849 0.000374208 7 1 -0.000037834 0.000000443 0.000019738 8 1 0.000005451 0.000001022 0.000010299 9 1 0.000005424 -0.000001023 0.000010309 10 1 -0.000037815 -0.000000449 0.000019726 11 1 -0.000070494 -0.000001239 0.000044121 12 1 -0.000070508 0.000001234 0.000044134 13 1 -0.000020767 0.000001387 -0.000015732 14 1 -0.000020761 -0.000001392 -0.000015705 15 6 0.000299531 0.000007198 -0.000161681 16 6 0.001113821 -0.000012300 -0.000583309 17 6 0.001113804 0.000012486 -0.000583304 18 6 0.000299512 -0.000007145 -0.000161679 19 8 -0.000262993 -0.000000022 0.000120054 20 1 0.000144541 0.000013826 -0.000053108 21 1 0.000144542 -0.000013800 -0.000053106 22 8 0.000019421 -0.000026200 0.000005968 23 8 0.000019468 0.000026202 0.000005961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113821 RMS 0.000278403 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: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 11.67422 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974433 -1.409007 0.460411 2 6 0 -1.269382 -0.760722 1.591278 3 6 0 -1.269694 0.761050 1.591066 4 6 0 -1.974875 1.408730 0.459933 5 6 0 -2.572757 0.723643 -0.527607 6 6 0 -2.572546 -0.724442 -0.527352 7 1 0 -1.979263 -2.510405 0.480128 8 1 0 -1.729779 -1.129710 2.549126 9 1 0 -1.730368 1.130119 2.548750 10 1 0 -1.980031 2.510134 0.479264 11 1 0 -3.091365 1.230556 -1.354724 12 1 0 -3.091035 -1.231798 -1.354272 13 1 0 -0.201888 -1.125362 1.590155 14 1 0 -0.202350 1.126123 1.589980 15 6 0 1.609602 -1.136680 -0.372523 16 6 0 0.896669 -0.674505 -1.604993 17 6 0 0.896526 0.674466 -1.605043 18 6 0 1.609358 1.136883 -0.372605 19 8 0 2.029522 0.000173 0.348029 20 1 0 0.472756 -1.380163 -2.320055 21 1 0 0.472463 1.379981 -2.320157 22 8 0 1.880339 2.222187 0.106815 23 8 0 1.880820 -2.221890 0.106975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481969 0.000000 3 C 2.546406 1.521771 0.000000 4 C 2.817736 2.546406 1.481969 0.000000 5 C 2.425358 2.896860 2.487599 1.342402 0.000000 6 C 1.342402 2.487598 2.896861 2.425358 1.448084 7 H 1.101585 2.190885 3.527051 3.919189 3.439016 8 H 2.121460 1.124985 2.168992 3.296737 3.689420 9 H 3.296648 2.168995 1.124985 2.121453 3.215403 10 H 3.919189 3.527051 2.190885 1.101585 2.134634 11 H 3.392572 3.995465 3.495226 2.138055 1.100017 12 H 2.138055 3.495225 3.995465 3.392571 2.185345 13 H 2.121012 1.128055 2.167662 3.292796 3.677602 14 H 3.292884 2.167658 1.128053 2.121018 3.203903 15 C 3.689613 3.505197 3.968300 4.474435 4.580062 16 C 3.612287 3.862041 4.119313 4.104821 3.892620 17 C 4.104797 4.119149 3.862010 3.612231 3.633071 18 C 4.474263 3.967982 3.505167 3.689681 4.205339 19 O 4.246183 3.606577 3.606786 4.246381 4.740371 20 H 3.704127 4.326347 4.787253 4.636503 4.112665 21 H 4.636519 4.787061 4.326182 3.703942 3.594075 22 O 5.307529 4.584988 3.776325 3.955892 4.741117 23 O 3.955840 3.776498 4.585433 5.307765 5.377100 6 7 8 9 10 6 C 0.000000 7 H 2.134635 0.000000 8 H 3.215465 2.499863 0.000000 9 H 3.689318 4.194588 2.259829 0.000000 10 H 3.439015 5.020539 4.194689 2.499909 0.000000 11 H 2.185345 4.312568 4.760758 4.135156 2.497178 12 H 1.100017 2.497178 4.135210 4.760636 4.312567 13 H 3.203840 2.511885 1.803911 2.888313 4.196749 14 H 3.677705 4.196848 2.888215 1.803912 2.511837 15 C 4.205267 3.936253 4.437065 4.982731 5.187509 16 C 3.633079 3.998656 4.935803 5.235607 4.770896 17 C 3.892662 4.770902 5.235422 4.935807 3.998573 18 C 4.580043 5.187298 4.982348 4.437131 3.936395 19 O 4.740294 4.731893 4.500423 4.500747 4.732191 20 H 3.594109 3.889842 5.350029 5.904281 5.383935 21 H 4.112763 5.384019 5.904094 5.349874 3.889566 22 O 5.377079 6.118278 5.498458 4.493647 3.888970 23 O 4.741012 3.888795 4.493705 5.498992 6.118563 11 12 13 14 15 11 H 0.000000 12 H 2.462354 0.000000 13 H 4.750973 4.126518 0.000000 14 H 4.126572 4.751096 2.251485 0.000000 15 C 5.354215 4.803006 2.670904 3.500694 0.000000 16 C 4.426772 4.034256 3.408676 3.828571 1.496951 17 C 4.034250 4.426891 3.828209 3.408767 2.303873 18 C 4.803137 5.354252 3.500113 2.670981 2.273563 19 O 5.535043 5.534951 2.790860 2.791318 1.409951 20 H 4.522243 3.695315 3.976155 4.693145 2.268167 21 H 3.695302 4.522481 4.692764 3.976051 3.379341 22 O 5.276104 6.227307 4.212131 2.781856 3.403682 23 O 6.227244 5.275876 2.782062 4.212848 1.217029 16 17 18 19 20 16 C 0.000000 17 C 1.348971 0.000000 18 C 2.303874 1.496951 0.000000 19 O 2.356447 2.356447 1.409951 0.000000 20 H 1.090398 2.216376 3.379341 3.383418 0.000000 21 H 2.216376 1.090398 2.268168 3.383418 2.760144 22 O 3.505527 2.508742 1.217029 2.240041 4.565952 23 O 2.508742 3.505527 3.403681 2.240041 2.929440 21 22 23 21 H 0.000000 22 O 2.929440 0.000000 23 O 4.565952 4.444077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011049 0.6662853 0.5634315 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 448.3879445782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.933191467674E-01 A.U. after 11 cycles Convg = 0.8004D-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 -0.000420701 0.000007028 0.000214047 2 6 -0.000162147 -0.000003605 0.000050952 3 6 -0.000162199 0.000003545 0.000051012 4 6 -0.000420598 -0.000007097 0.000213982 5 6 -0.000639568 0.000004286 0.000355539 6 6 -0.000639655 -0.000004373 0.000355591 7 1 -0.000034824 0.000000484 0.000018115 8 1 0.000007436 0.000001116 0.000008286 9 1 0.000007409 -0.000001116 0.000008298 10 1 -0.000034805 -0.000000489 0.000018103 11 1 -0.000066823 -0.000001358 0.000042781 12 1 -0.000066836 0.000001354 0.000042794 13 1 -0.000018922 0.000001424 -0.000016457 14 1 -0.000018915 -0.000001428 -0.000016431 15 6 0.000275303 0.000006974 -0.000149872 16 6 0.001051130 -0.000012334 -0.000536213 17 6 0.001051126 0.000012510 -0.000536217 18 6 0.000275289 -0.000006922 -0.000149869 19 8 -0.000263623 -0.000000025 0.000106212 20 1 0.000137178 0.000013931 -0.000047084 21 1 0.000137180 -0.000013906 -0.000047084 22 8 0.000003754 -0.000026804 0.000006762 23 8 0.000003808 0.000026804 0.000006752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051130 RMS 0.000260940 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: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 11.93957 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981777 -1.408997 0.464171 2 6 0 -1.272077 -0.760720 1.592111 3 6 0 -1.272390 0.761047 1.591900 4 6 0 -1.982218 1.408719 0.463692 5 6 0 -2.584112 0.723636 -0.521394 6 6 0 -2.583903 -0.724436 -0.521137 7 1 0 -1.986509 -2.510387 0.483880 8 1 0 -1.728479 -1.129711 2.551867 9 1 0 -1.729074 1.130120 2.551492 10 1 0 -1.987272 2.510115 0.483014 11 1 0 -3.105985 1.230544 -1.346453 12 1 0 -3.105658 -1.231787 -1.345998 13 1 0 -0.204565 -1.125293 1.586552 14 1 0 -0.205028 1.126053 1.586382 15 6 0 1.614534 -1.136675 -0.374927 16 6 0 0.914864 -0.674497 -1.614996 17 6 0 0.914720 0.674461 -1.615046 18 6 0 1.614290 1.136880 -0.375010 19 8 0 2.026415 0.000173 0.350241 20 1 0 0.498867 -1.380191 -2.334663 21 1 0 0.498573 1.380013 -2.334765 22 8 0 1.880412 2.222172 0.107127 23 8 0 1.880893 -2.221875 0.107287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481954 0.000000 3 C 2.546389 1.521767 0.000000 4 C 2.817716 2.546389 1.481954 0.000000 5 C 2.425338 2.896835 2.487574 1.342389 0.000000 6 C 1.342389 2.487574 2.896835 2.425338 1.448072 7 H 1.101577 2.190873 3.527032 3.919160 3.438983 8 H 2.121471 1.124985 2.168991 3.296739 3.689436 9 H 3.296648 2.168994 1.124985 2.121464 3.215423 10 H 3.919160 3.527033 2.190873 1.101577 2.134610 11 H 3.392547 3.995436 3.495199 2.138042 1.100013 12 H 2.138042 3.495198 3.995436 3.392546 2.185329 13 H 2.121017 1.128063 2.167616 3.292731 3.677528 14 H 3.292822 2.167611 1.128061 2.121023 3.203857 15 C 3.702932 3.513276 3.975436 4.485414 4.594653 16 C 3.640461 3.882742 4.138726 4.129626 3.923464 17 C 4.129605 4.138560 3.882712 3.640403 3.666104 18 C 4.485244 3.975118 3.513247 3.702997 4.221229 19 O 4.250217 3.605724 3.605934 4.250413 4.747642 20 H 3.740039 4.351958 4.810421 4.665253 4.149553 21 H 4.665271 4.810228 4.351796 3.739854 3.636219 22 O 5.313132 4.587048 3.778835 3.963426 4.751065 23 O 3.963378 3.779007 4.587494 5.313366 5.385865 6 7 8 9 10 6 C 0.000000 7 H 2.134610 0.000000 8 H 3.215487 2.499883 0.000000 9 H 3.689331 4.194590 2.259832 0.000000 10 H 3.438983 5.020502 4.194695 2.499931 0.000000 11 H 2.185329 4.312529 4.760801 4.135207 2.497152 12 H 1.100013 2.497152 4.135263 4.760675 4.312528 13 H 3.203793 2.511911 1.803931 2.888274 4.196669 14 H 3.677635 4.196771 2.888172 1.803932 2.511861 15 C 4.221160 3.948689 4.443188 4.988187 5.196937 16 C 3.666114 4.024145 4.955526 5.254206 4.792264 17 C 3.923508 4.792273 5.254019 4.955534 4.024058 18 C 4.594635 5.196730 4.987800 4.443258 3.948826 19 O 4.747567 4.735434 4.497003 4.497331 4.735728 20 H 3.636256 3.924107 5.376057 5.927891 5.408758 21 H 4.149652 5.408845 5.927702 5.375906 3.923829 22 O 5.385844 6.123082 5.498725 4.493983 3.896560 23 O 4.750962 3.896391 4.494037 5.499262 6.123365 11 12 13 14 15 11 H 0.000000 12 H 2.462331 0.000000 13 H 4.750865 4.126443 0.000000 14 H 4.126499 4.750992 2.251346 0.000000 15 C 5.369440 4.819983 2.675192 3.503924 0.000000 16 C 4.457412 4.067865 3.421440 3.839917 1.496970 17 C 4.067854 4.457534 3.839550 3.421537 2.303877 18 C 4.820111 5.369479 3.503339 2.675274 2.273555 19 O 5.543836 5.543747 2.787905 2.788367 1.409943 20 H 4.559326 3.740598 3.991957 4.706519 2.268166 21 H 3.740580 4.559566 4.706133 3.991860 3.379357 22 O 5.287756 6.237171 4.212048 2.781857 3.403663 23 O 6.237107 5.287533 2.782060 4.212768 1.217019 16 17 18 19 20 16 C 0.000000 17 C 1.348958 0.000000 18 C 2.303877 1.496970 0.000000 19 O 2.356456 2.356456 1.409943 0.000000 20 H 1.090403 2.216388 3.379357 3.383419 0.000000 21 H 2.216388 1.090403 2.268166 3.383418 2.760204 22 O 3.505522 2.508755 1.217020 2.240023 4.565964 23 O 2.508755 3.505522 3.403663 2.240023 2.929428 21 22 23 21 H 0.000000 22 O 2.929428 0.000000 23 O 4.565964 4.444048 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001471 0.6623818 0.5608911 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 448.0047006051 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.934897409593E-01 A.U. after 11 cycles Convg = 0.7471D-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 -0.000388221 0.000007688 0.000196405 2 6 -0.000137162 -0.000003897 0.000036677 3 6 -0.000137211 0.000003839 0.000036736 4 6 -0.000388117 -0.000007753 0.000196339 5 6 -0.000602241 0.000004822 0.000337395 6 6 -0.000602321 -0.000004902 0.000337445 7 1 -0.000031996 0.000000528 0.000016599 8 1 0.000009194 0.000001212 0.000006361 9 1 0.000009167 -0.000001212 0.000006374 10 1 -0.000031978 -0.000000533 0.000016587 11 1 -0.000063135 -0.000001484 0.000041455 12 1 -0.000063149 0.000001481 0.000041469 13 1 -0.000017305 0.000001467 -0.000017023 14 1 -0.000017296 -0.000001471 -0.000016997 15 6 0.000252327 0.000006727 -0.000138745 16 6 0.000990320 -0.000012388 -0.000491365 17 6 0.000990299 0.000012558 -0.000491357 18 6 0.000252302 -0.000006680 -0.000138741 19 8 -0.000262824 -0.000000023 0.000092695 20 1 0.000130049 0.000014051 -0.000041330 21 1 0.000130049 -0.000014028 -0.000041328 22 8 -0.000010399 -0.000027439 0.000007179 23 8 -0.000010352 0.000027436 0.000007170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990320 RMS 0.000244217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 12.20492 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989010 -1.408987 0.467863 2 6 0 -1.274490 -0.760719 1.592743 3 6 0 -1.274804 0.761045 1.592533 4 6 0 -1.989448 1.408708 0.467383 5 6 0 -2.595541 0.723629 -0.515111 6 6 0 -2.595333 -0.724431 -0.514854 7 1 0 -1.993620 -2.510370 0.487553 8 1 0 -1.726742 -1.129711 2.554462 9 1 0 -1.727342 1.130120 2.554087 10 1 0 -1.994379 2.510097 0.486684 11 1 0 -3.120819 1.230533 -1.338005 12 1 0 -3.120495 -1.231778 -1.337548 13 1 0 -0.206980 -1.125226 1.582590 14 1 0 -0.207444 1.125985 1.582426 15 6 0 1.619372 -1.136672 -0.377285 16 6 0 0.933150 -0.674490 -1.624864 17 6 0 0.933006 0.674457 -1.624914 18 6 0 1.619127 1.136877 -0.377367 19 8 0 2.023115 0.000173 0.352438 20 1 0 0.525155 -1.380217 -2.349073 21 1 0 0.524860 1.380043 -2.349175 22 8 0 1.880295 2.222159 0.107473 23 8 0 1.880777 -2.221862 0.107632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481940 0.000000 3 C 2.546373 1.521764 0.000000 4 C 2.817696 2.546373 1.481940 0.000000 5 C 2.425319 2.896811 2.487552 1.342378 0.000000 6 C 1.342378 2.487551 2.896812 2.425319 1.448061 7 H 1.101568 2.190861 3.527015 3.919133 3.438953 8 H 2.121479 1.124985 2.168989 3.296738 3.689439 9 H 3.296644 2.168992 1.124986 2.121471 3.215428 10 H 3.919133 3.527015 2.190861 1.101568 2.134586 11 H 3.392524 3.995409 3.495174 2.138030 1.100010 12 H 2.138030 3.495174 3.995410 3.392523 2.185314 13 H 2.121030 1.128071 2.167571 3.292674 3.677478 14 H 3.292767 2.167567 1.128070 2.121036 3.203836 15 C 3.716026 3.520907 3.982181 4.496222 4.609252 16 C 3.668517 3.903089 4.157820 4.154370 3.954484 17 C 4.154351 4.157653 3.903061 3.668456 3.699286 18 C 4.496053 3.981861 3.520879 3.716088 4.237118 19 O 4.253964 3.604374 3.604585 4.254157 4.754789 20 H 3.775842 4.377261 4.833333 4.694013 4.186684 21 H 4.694032 4.833139 4.377101 3.775655 3.678529 22 O 5.318517 4.588709 3.780860 3.970661 4.760914 23 O 3.970615 3.781032 4.589156 5.318750 5.394548 6 7 8 9 10 6 C 0.000000 7 H 2.134586 0.000000 8 H 3.215494 2.499910 0.000000 9 H 3.689331 4.194596 2.259832 0.000000 10 H 3.438953 5.020467 4.194703 2.499959 0.000000 11 H 2.185314 4.312493 4.760829 4.135243 2.497127 12 H 1.100010 2.497127 4.135300 4.760699 4.312492 13 H 3.203770 2.511934 1.803948 2.888233 4.196591 14 H 3.677587 4.196696 2.888129 1.803949 2.511882 15 C 4.237052 3.960897 4.448782 4.993173 5.206204 16 C 3.699299 4.049537 4.974838 5.272425 4.813590 17 C 3.954529 4.813603 5.272235 4.974849 4.049445 18 C 4.609235 5.206000 4.992783 4.448856 3.961028 19 O 4.754715 4.738697 4.492992 4.493325 4.738987 20 H 3.678568 3.958273 5.401708 5.951177 5.433609 21 H 4.186784 5.433699 5.950986 5.401560 3.957990 22 O 5.394528 6.127684 5.498500 4.493719 3.903819 23 O 4.760814 3.903656 4.493769 5.499041 6.127964 11 12 13 14 15 11 H 0.000000 12 H 2.462311 0.000000 13 H 4.750782 4.126395 0.000000 14 H 4.126452 4.750913 2.251211 0.000000 15 C 5.384798 4.837095 2.678956 3.506756 0.000000 16 C 4.488436 4.101848 3.433777 3.850893 1.496986 17 C 4.101832 4.488561 3.850521 3.433880 2.303880 18 C 4.837218 5.384839 3.506168 2.679042 2.273549 19 O 5.552606 5.552521 2.784443 2.784909 1.409936 20 H 4.596890 3.786288 4.007371 4.719580 2.268165 21 H 3.786264 4.597131 4.719189 4.007281 3.379373 22 O 5.299421 6.247053 4.211612 2.781319 3.403647 23 O 6.246988 5.299202 2.781518 4.212335 1.217010 16 17 18 19 20 16 C 0.000000 17 C 1.348946 0.000000 18 C 2.303880 1.496987 0.000000 19 O 2.356464 2.356463 1.409936 0.000000 20 H 1.090408 2.216400 3.379373 3.383419 0.000000 21 H 2.216400 1.090408 2.268165 3.383419 2.760260 22 O 3.505517 2.508765 1.217011 2.240006 4.565976 23 O 2.508765 3.505517 3.403647 2.240006 2.929416 21 22 23 21 H 0.000000 22 O 2.929416 0.000000 23 O 4.565975 4.444021 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992674 0.6585717 0.5583878 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 447.6325560177 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.936493325468E-01 A.U. after 11 cycles Convg = 0.8839D-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 -0.000357597 0.000008374 0.000179859 2 6 -0.000114494 -0.000004202 0.000023778 3 6 -0.000114542 0.000004145 0.000023837 4 6 -0.000357493 -0.000008435 0.000179792 5 6 -0.000565870 0.000005353 0.000319857 6 6 -0.000565950 -0.000005428 0.000319906 7 1 -0.000029352 0.000000575 0.000015191 8 1 0.000010738 0.000001309 0.000004520 9 1 0.000010711 -0.000001309 0.000004534 10 1 -0.000029333 -0.000000580 0.000015178 11 1 -0.000059475 -0.000001617 0.000040167 12 1 -0.000059488 0.000001615 0.000040182 13 1 -0.000015905 0.000001519 -0.000017440 14 1 -0.000015895 -0.000001523 -0.000017415 15 6 0.000230632 0.000006463 -0.000128325 16 6 0.000931699 -0.000012463 -0.000448881 17 6 0.000931691 0.000012624 -0.000448882 18 6 0.000230618 -0.000006421 -0.000128323 19 8 -0.000260871 -0.000000022 0.000079634 20 1 0.000123181 0.000014188 -0.000035852 21 1 0.000123183 -0.000014164 -0.000035853 22 8 -0.000023122 -0.000028100 0.000007277 23 8 -0.000023066 0.000028097 0.000007262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931699 RMS 0.000228298 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: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 12.47027 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996128 -1.408979 0.471488 2 6 0 -1.276618 -0.760717 1.593170 3 6 0 -1.276934 0.761043 1.592962 4 6 0 -1.996564 1.408698 0.471007 5 6 0 -2.607036 0.723623 -0.508761 6 6 0 -2.606830 -0.724427 -0.508502 7 1 0 -2.000595 -2.510354 0.491149 8 1 0 -1.724562 -1.129710 2.556904 9 1 0 -1.725169 1.130118 2.556529 10 1 0 -2.001349 2.510080 0.490277 11 1 0 -3.135857 1.230522 -1.329380 12 1 0 -3.135537 -1.231769 -1.328920 13 1 0 -0.209133 -1.125162 1.578265 14 1 0 -0.209597 1.125920 1.578108 15 6 0 1.624110 -1.136669 -0.379593 16 6 0 0.951521 -0.674483 -1.634592 17 6 0 0.951377 0.674453 -1.634642 18 6 0 1.623864 1.136875 -0.379676 19 8 0 2.019621 0.000173 0.354616 20 1 0 0.551620 -1.380241 -2.363279 21 1 0 0.551325 1.380071 -2.363381 22 8 0 1.879983 2.222147 0.107852 23 8 0 1.880467 -2.221850 0.108011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481927 0.000000 3 C 2.546357 1.521760 0.000000 4 C 2.817677 2.546357 1.481927 0.000000 5 C 2.425302 2.896790 2.487531 1.342367 0.000000 6 C 1.342367 2.487530 2.896791 2.425302 1.448050 7 H 1.101560 2.190850 3.526998 3.919107 3.438925 8 H 2.121484 1.124985 2.168986 3.296736 3.689431 9 H 3.296639 2.168990 1.124986 2.121477 3.215421 10 H 3.919107 3.526999 2.190850 1.101560 2.134563 11 H 3.392502 3.995385 3.495152 2.138020 1.100006 12 H 2.138020 3.495151 3.995385 3.392502 2.185300 13 H 2.121051 1.128081 2.167528 3.292624 3.677448 14 H 3.292721 2.167524 1.128079 2.121057 3.203837 15 C 3.728889 3.528082 3.988525 4.506850 4.623848 16 C 3.696443 3.923072 4.176583 4.179043 3.985665 17 C 4.179026 4.176416 3.923046 3.696381 3.732604 18 C 4.506684 3.988205 3.528056 3.728948 4.252994 19 O 4.257418 3.602522 3.602735 4.257609 4.761802 20 H 3.811529 4.402245 4.855980 4.722775 4.224049 21 H 4.722796 4.855785 4.402087 3.811340 3.720993 22 O 5.323677 4.589965 3.782393 3.977587 4.770652 23 O 3.977545 3.782564 4.590414 5.323909 5.403138 6 7 8 9 10 6 C 0.000000 7 H 2.134563 0.000000 8 H 3.215488 2.499943 0.000000 9 H 3.689320 4.194603 2.259829 0.000000 10 H 3.438924 5.020434 4.194714 2.499993 0.000000 11 H 2.185300 4.312459 4.760845 4.135264 2.497103 12 H 1.100006 2.497103 4.135323 4.760711 4.312458 13 H 3.203769 2.511955 1.803962 2.888191 4.196515 14 H 3.677560 4.196623 2.888084 1.803963 2.511901 15 C 4.252930 3.972869 4.453838 4.997680 5.215305 16 C 3.732618 4.074824 4.993725 5.290251 4.834868 17 C 3.985711 4.834886 5.290058 4.993740 4.074726 18 C 4.623832 5.215106 4.997286 4.453916 3.972994 19 O 4.761730 4.741680 4.488387 4.488725 4.741966 20 H 3.721035 3.992332 5.426967 5.974126 5.458482 21 H 4.224149 5.458576 5.973932 5.426824 3.992046 22 O 5.403118 6.132077 5.497777 4.492846 3.910741 23 O 4.770555 3.910584 4.492892 5.498321 6.132355 11 12 13 14 15 11 H 0.000000 12 H 2.462292 0.000000 13 H 4.750722 4.126370 0.000000 14 H 4.126429 4.750856 2.251081 0.000000 15 C 5.400275 4.854328 2.682186 3.509185 0.000000 16 C 4.519829 4.136188 3.445676 3.861488 1.497002 17 C 4.136167 4.519957 3.861110 3.445786 2.303884 18 C 4.854447 5.400319 3.508593 2.682278 2.273544 19 O 5.561345 5.561262 2.780475 2.780945 1.409930 20 H 4.634924 3.832371 4.022385 4.732317 2.268164 21 H 3.832341 4.635167 4.731920 4.022304 3.379388 22 O 5.311083 6.256940 4.210819 2.780236 3.403633 23 O 6.256873 5.310868 2.780431 4.211545 1.217002 16 17 18 19 20 16 C 0.000000 17 C 1.348936 0.000000 18 C 2.303884 1.497002 0.000000 19 O 2.356470 2.356469 1.409929 0.000000 20 H 1.090412 2.216412 3.379388 3.383419 0.000000 21 H 2.216412 1.090412 2.268165 3.383419 2.760312 22 O 3.505513 2.508775 1.217002 2.239991 4.565986 23 O 2.508775 3.505512 3.403633 2.239991 2.929405 21 22 23 21 H 0.000000 22 O 2.929405 0.000000 23 O 4.565986 4.443996 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984670 0.6548557 0.5559229 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 447.2716803302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.937984687726E-01 A.U. after 11 cycles Convg = 0.8750D-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 -0.000328865 0.000009090 0.000164401 2 6 -0.000094057 -0.000004517 0.000012204 3 6 -0.000094101 0.000004460 0.000012260 4 6 -0.000328761 -0.000009148 0.000164332 5 6 -0.000530688 0.000005910 0.000303036 6 6 -0.000530768 -0.000005978 0.000303086 7 1 -0.000026878 0.000000626 0.000013879 8 1 0.000012080 0.000001411 0.000002764 9 1 0.000012053 -0.000001410 0.000002779 10 1 -0.000026860 -0.000000631 0.000013867 11 1 -0.000055861 -0.000001757 0.000038925 12 1 -0.000055873 0.000001756 0.000038940 13 1 -0.000014714 0.000001576 -0.000017721 14 1 -0.000014701 -0.000001580 -0.000017697 15 6 0.000210280 0.000006190 -0.000118615 16 6 0.000875571 -0.000012556 -0.000408874 17 6 0.000875553 0.000012711 -0.000408869 18 6 0.000210254 -0.000006147 -0.000118606 19 8 -0.000257987 -0.000000022 0.000067117 20 1 0.000116604 0.000014337 -0.000030664 21 1 0.000116604 -0.000014315 -0.000030663 22 8 -0.000034467 -0.000028787 0.000007065 23 8 -0.000034418 0.000028780 0.000007054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875571 RMS 0.000213231 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: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 12.73562 # 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 -2.003127 -1.408970 0.475046 2 6 0 -1.278461 -0.760716 1.593391 3 6 0 -1.278777 0.761040 1.593184 4 6 0 -2.003560 1.408689 0.474563 5 6 0 -2.618588 0.723618 -0.502341 6 6 0 -2.618384 -0.724423 -0.502081 7 1 0 -2.007431 -2.510340 0.494666 8 1 0 -1.721939 -1.129708 2.559190 9 1 0 -1.722551 1.130115 2.558816 10 1 0 -2.008180 2.510064 0.493791 11 1 0 -3.151088 1.230513 -1.320575 12 1 0 -3.150772 -1.231762 -1.320113 13 1 0 -0.211025 -1.125099 1.573575 14 1 0 -0.211489 1.125856 1.573424 15 6 0 1.628744 -1.136667 -0.381853 16 6 0 0.969974 -0.674477 -1.644174 17 6 0 0.969830 0.674450 -1.644224 18 6 0 1.628498 1.136874 -0.381935 19 8 0 2.015933 0.000172 0.356773 20 1 0 0.578262 -1.380263 -2.377276 21 1 0 0.577966 1.380098 -2.377377 22 8 0 1.879472 2.222136 0.108263 23 8 0 1.879957 -2.221838 0.108422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481915 0.000000 3 C 2.546343 1.521756 0.000000 4 C 2.817659 2.546343 1.481915 0.000000 5 C 2.425285 2.896771 2.487512 1.342357 0.000000 6 C 1.342357 2.487512 2.896771 2.425285 1.448041 7 H 1.101553 2.190839 3.526982 3.919082 3.438898 8 H 2.121488 1.124986 2.168983 3.296731 3.689412 9 H 3.296631 2.168986 1.124987 2.121480 3.215401 10 H 3.919082 3.526983 2.190839 1.101552 2.134541 11 H 3.392483 3.995363 3.495131 2.138010 1.100003 12 H 2.138010 3.495131 3.995363 3.392482 2.185287 13 H 2.121080 1.128091 2.167488 3.292582 3.677437 14 H 3.292681 2.167483 1.128089 2.121086 3.203860 15 C 3.741511 3.534794 3.994464 4.517291 4.638427 16 C 3.724232 3.942680 4.195007 4.203633 4.016993 17 C 4.203619 4.194838 3.942656 3.724166 3.766040 18 C 4.517127 3.994142 3.534770 3.741566 4.268843 19 O 4.260576 3.600168 3.600382 4.260765 4.768672 20 H 3.847093 4.426901 4.878352 4.751530 4.261636 21 H 4.751553 4.878156 4.426746 3.846902 3.763600 22 O 5.328605 4.590812 3.783428 3.984195 4.780266 23 O 3.984156 3.783598 4.591262 5.328836 5.411622 6 7 8 9 10 6 C 0.000000 7 H 2.134541 0.000000 8 H 3.215470 2.499982 0.000000 9 H 3.689298 4.194613 2.259823 0.000000 10 H 3.438897 5.020404 4.194728 2.500033 0.000000 11 H 2.185287 4.312427 4.760849 4.135272 2.497081 12 H 1.100003 2.497081 4.135332 4.760711 4.312427 13 H 3.203790 2.511974 1.803973 2.888148 4.196440 14 H 3.677553 4.196552 2.888037 1.803974 2.511919 15 C 4.268782 3.984599 4.458346 5.001700 5.224234 16 C 3.766057 4.099997 5.012175 5.307670 4.856089 17 C 4.017041 4.856112 5.307475 5.012193 4.099894 18 C 4.638413 5.224039 5.001303 4.458429 3.984718 19 O 4.768602 4.744380 4.483185 4.483528 4.744662 20 H 3.763645 4.026280 5.451824 5.996727 5.483370 21 H 4.261737 5.483468 5.996530 5.451685 4.025989 22 O 5.411602 6.136257 5.496549 4.491357 3.917318 23 O 4.780171 3.917168 4.491398 5.497097 6.136531 11 12 13 14 15 11 H 0.000000 12 H 2.462275 0.000000 13 H 4.750683 4.126369 0.000000 14 H 4.126430 4.750821 2.250956 0.000000 15 C 5.415859 4.871668 2.684880 3.511207 0.000000 16 C 4.551577 4.170867 3.457128 3.871691 1.497015 17 C 4.170841 4.551708 3.871308 3.457244 2.303887 18 C 4.871782 5.415906 3.510611 2.684977 2.273541 19 O 5.570039 5.569959 2.776002 2.776475 1.409925 20 H 4.673415 3.878832 4.036992 4.744720 2.268163 21 H 3.878795 4.673661 4.744317 4.036918 3.379402 22 O 5.322727 6.266819 4.209667 2.778605 3.403621 23 O 6.266751 5.322518 2.778797 4.210396 1.216994 16 17 18 19 20 16 C 0.000000 17 C 1.348927 0.000000 18 C 2.303887 1.497015 0.000000 19 O 2.356475 2.356474 1.409924 0.000000 20 H 1.090417 2.216424 3.379402 3.383419 0.000000 21 H 2.216424 1.090417 2.268163 3.383418 2.760361 22 O 3.505508 2.508783 1.216994 2.239978 4.565997 23 O 2.508783 3.505508 3.403620 2.239978 2.929395 21 22 23 21 H 0.000000 22 O 2.929394 0.000000 23 O 4.565997 4.443974 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977472 0.6512346 0.5534975 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 446.9222353796 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.939377227306E-01 A.U. after 11 cycles Convg = 0.8970D-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 -0.000302022 0.000009832 0.000150030 2 6 -0.000075780 -0.000004846 0.000001904 3 6 -0.000075820 0.000004789 0.000001958 4 6 -0.000301916 -0.000009888 0.000149958 5 6 -0.000496855 0.000006463 0.000286992 6 6 -0.000496934 -0.000006526 0.000287042 7 1 -0.000024581 0.000000679 0.000012667 8 1 0.000013228 0.000001515 0.000001095 9 1 0.000013202 -0.000001514 0.000001111 10 1 -0.000024564 -0.000000684 0.000012655 11 1 -0.000052324 -0.000001901 0.000037743 12 1 -0.000052335 0.000001902 0.000037758 13 1 -0.000013720 0.000001638 -0.000017870 14 1 -0.000013707 -0.000001642 -0.000017847 15 6 0.000191269 0.000005912 -0.000109620 16 6 0.000822128 -0.000012672 -0.000371375 17 6 0.000822115 0.000012819 -0.000371373 18 6 0.000191253 -0.000005872 -0.000109616 19 8 -0.000254348 -0.000000023 0.000055187 20 1 0.000110332 0.000014502 -0.000025764 21 1 0.000110333 -0.000014479 -0.000025764 22 8 -0.000044504 -0.000029485 0.000006571 23 8 -0.000044449 0.000029479 0.000006556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822128 RMS 0.000199049 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: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 13.00097 # 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 -2.010002 -1.408963 0.478535 2 6 0 -1.280019 -0.760715 1.593404 3 6 0 -1.280336 0.761038 1.593198 4 6 0 -2.010433 1.408680 0.478051 5 6 0 -2.630188 0.723613 -0.495852 6 6 0 -2.629985 -0.724419 -0.495591 7 1 0 -2.014126 -2.510326 0.498106 8 1 0 -1.718872 -1.129704 2.561315 9 1 0 -1.719490 1.130111 2.560941 10 1 0 -2.014870 2.510049 0.497228 11 1 0 -3.166498 1.230504 -1.311591 12 1 0 -3.166187 -1.231755 -1.311126 13 1 0 -0.212657 -1.125040 1.568522 14 1 0 -0.213121 1.125795 1.568377 15 6 0 1.633271 -1.136666 -0.384062 16 6 0 0.988504 -0.674472 -1.653606 17 6 0 0.988359 0.674448 -1.653655 18 6 0 1.633025 1.136874 -0.384144 19 8 0 2.012049 0.000172 0.358905 20 1 0 0.605077 -1.380284 -2.391056 21 1 0 0.604781 1.380124 -2.391158 22 8 0 1.878758 2.222126 0.108704 23 8 0 1.879243 -2.221828 0.108863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481903 0.000000 3 C 2.546329 1.521753 0.000000 4 C 2.817643 2.546329 1.481903 0.000000 5 C 2.425270 2.896753 2.487495 1.342349 0.000000 6 C 1.342349 2.487494 2.896753 2.425270 1.448032 7 H 1.101545 2.190829 3.526967 3.919059 3.438872 8 H 2.121489 1.124987 2.168979 3.296724 3.689383 9 H 3.296621 2.168982 1.124988 2.121481 3.215369 10 H 3.919059 3.526968 2.190829 1.101545 2.134520 11 H 3.392465 3.995342 3.495112 2.138002 1.099999 12 H 2.138002 3.495112 3.995342 3.392465 2.185275 13 H 2.121116 1.128102 2.167449 3.292546 3.677446 14 H 3.292648 2.167445 1.128100 2.121123 3.203904 15 C 3.753885 3.541041 3.999993 4.527538 4.652979 16 C 3.751871 3.961907 4.213082 4.228132 4.048452 17 C 4.228121 4.212912 3.961885 3.751802 3.799580 18 C 4.527377 3.999670 3.541017 3.753937 4.284652 19 O 4.263434 3.597311 3.597526 4.263619 4.775389 20 H 3.882526 4.451222 4.900441 4.780270 4.299432 21 H 4.780296 4.900244 4.451070 3.882334 3.806338 22 O 5.333294 4.591246 3.783962 3.990478 4.789741 23 O 3.990443 3.784132 4.591697 5.333523 5.419988 6 7 8 9 10 6 C 0.000000 7 H 2.134521 0.000000 8 H 3.215440 2.500025 0.000000 9 H 3.689265 4.194625 2.259815 0.000000 10 H 3.438872 5.020375 4.194743 2.500078 0.000000 11 H 2.185275 4.312398 4.760841 4.135266 2.497060 12 H 1.099999 2.497060 4.135328 4.760698 4.312397 13 H 3.203831 2.511991 1.803980 2.888104 4.196369 14 H 3.677566 4.196484 2.887990 1.803981 2.511935 15 C 4.284593 3.996081 4.462304 5.005230 5.232985 16 C 3.799600 4.125047 5.030176 5.324674 4.877244 17 C 4.048501 4.877272 5.324475 5.030199 4.124938 18 C 4.652965 5.232794 5.004829 4.462390 3.996193 19 O 4.775320 4.746795 4.477387 4.477734 4.747072 20 H 3.806386 4.060108 5.476268 6.018968 5.508266 21 H 4.299534 5.508368 6.018769 5.476132 4.059812 22 O 5.419969 6.140218 5.494816 4.489248 3.923542 23 O 4.789649 3.923400 4.489286 5.495367 6.140489 11 12 13 14 15 11 H 0.000000 12 H 2.462259 0.000000 13 H 4.750665 4.126391 0.000000 14 H 4.126453 4.750808 2.250835 0.000000 15 C 5.431537 4.889099 2.687037 3.512821 0.000000 16 C 4.583661 4.205866 3.468127 3.881499 1.497027 17 C 4.205835 4.583796 3.881110 3.468250 2.303890 18 C 4.889207 5.431586 3.512220 2.687139 2.273539 19 O 5.578676 5.578600 2.771026 2.771503 1.409920 20 H 4.712349 3.925651 4.051184 4.756783 2.268162 21 H 3.925608 4.712597 4.756375 4.051118 3.379416 22 O 5.334338 6.276677 4.208158 2.776426 3.403610 23 O 6.276607 5.334134 2.776615 4.208890 1.216986 16 17 18 19 20 16 C 0.000000 17 C 1.348920 0.000000 18 C 2.303891 1.497027 0.000000 19 O 2.356478 2.356478 1.409919 0.000000 20 H 1.090422 2.216436 3.379416 3.383418 0.000000 21 H 2.216436 1.090422 2.268162 3.383418 2.760408 22 O 3.505505 2.508790 1.216986 2.239965 4.566007 23 O 2.508790 3.505504 3.403610 2.239965 2.929384 21 22 23 21 H 0.000000 22 O 2.929384 0.000000 23 O 4.566007 4.443954 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971091 0.6477087 0.5511126 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 446.5843497653 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.940676815680E-01 A.U. after 11 cycles Convg = 0.8602D-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 -0.000277080 0.000010593 0.000136728 2 6 -0.000059602 -0.000005174 -0.000007146 3 6 -0.000059635 0.000005116 -0.000007096 4 6 -0.000276977 -0.000010645 0.000136656 5 6 -0.000464481 0.000007035 0.000271775 6 6 -0.000464560 -0.000007093 0.000271824 7 1 -0.000022453 0.000000735 0.000011550 8 1 0.000014185 0.000001619 -0.000000484 9 1 0.000014161 -0.000001617 -0.000000468 10 1 -0.000022435 -0.000000739 0.000011537 11 1 -0.000048874 -0.000002052 0.000036620 12 1 -0.000048885 0.000002053 0.000036635 13 1 -0.000012914 0.000001704 -0.000017893 14 1 -0.000012898 -0.000001709 -0.000017872 15 6 0.000173638 0.000005615 -0.000101360 16 6 0.000771515 -0.000012798 -0.000336398 17 6 0.000771503 0.000012941 -0.000336394 18 6 0.000173613 -0.000005577 -0.000101352 19 8 -0.000250091 -0.000000021 0.000043851 20 1 0.000104376 0.000014677 -0.000021156 21 1 0.000104376 -0.000014655 -0.000021155 22 8 -0.000053267 -0.000030207 0.000005805 23 8 -0.000053216 0.000030199 0.000005792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771515 RMS 0.000185763 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: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 13.26632 # 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 -2.016750 -1.408955 0.481956 2 6 0 -1.281294 -0.760714 1.593211 3 6 0 -1.281611 0.761036 1.593006 4 6 0 -2.017178 1.408671 0.481471 5 6 0 -2.641823 0.723608 -0.489295 6 6 0 -2.641623 -0.724416 -0.489032 7 1 0 -2.020677 -2.510313 0.501468 8 1 0 -1.715369 -1.129698 2.563277 9 1 0 -1.715992 1.130105 2.562904 10 1 0 -2.021415 2.510035 0.500587 11 1 0 -3.182073 1.230496 -1.302428 12 1 0 -3.181766 -1.231748 -1.301961 13 1 0 -0.214034 -1.124982 1.563109 14 1 0 -0.214499 1.125736 1.562971 15 6 0 1.637687 -1.136665 -0.386222 16 6 0 1.007106 -0.674467 -1.662882 17 6 0 1.006961 0.674447 -1.662931 18 6 0 1.637440 1.136874 -0.386303 19 8 0 2.007970 0.000172 0.361010 20 1 0 0.632064 -1.380304 -2.404615 21 1 0 0.631767 1.380148 -2.404716 22 8 0 1.877837 2.222116 0.109172 23 8 0 1.878323 -2.221819 0.109331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481891 0.000000 3 C 2.546316 1.521750 0.000000 4 C 2.817627 2.546316 1.481891 0.000000 5 C 2.425257 2.896736 2.487479 1.342341 0.000000 6 C 1.342341 2.487479 2.896737 2.425257 1.448024 7 H 1.101538 2.190819 3.526953 3.919037 3.438848 8 H 2.121488 1.124988 2.168974 3.296714 3.689343 9 H 3.296608 2.168977 1.124989 2.121480 3.215326 10 H 3.919037 3.526954 2.190819 1.101537 2.134501 11 H 3.392449 3.995323 3.495095 2.137995 1.099996 12 H 2.137995 3.495094 3.995323 3.392448 2.185264 13 H 2.121160 1.128113 2.167413 3.292517 3.677473 14 H 3.292623 2.167408 1.128112 2.121167 3.203967 15 C 3.766005 3.546821 4.005111 4.537584 4.667489 16 C 3.779353 3.980747 4.230804 4.252530 4.080025 17 C 4.252521 4.230633 3.980727 3.779281 3.833206 18 C 4.537426 4.004788 3.546799 3.766052 4.300406 19 O 4.265986 3.593956 3.594172 4.266169 4.781940 20 H 3.917822 4.475203 4.922241 4.808987 4.337422 21 H 4.809015 4.922043 4.475053 3.917627 3.849192 22 O 5.337739 4.591269 3.783997 3.996429 4.799064 23 O 3.996398 3.784165 4.591721 5.337966 5.428224 6 7 8 9 10 6 C 0.000000 7 H 2.134501 0.000000 8 H 3.215399 2.500073 0.000000 9 H 3.689222 4.194639 2.259804 0.000000 10 H 3.438848 5.020348 4.194760 2.500128 0.000000 11 H 2.185264 4.312370 4.760821 4.135247 2.497041 12 H 1.099996 2.497041 4.135311 4.760674 4.312369 13 H 3.203892 2.512007 1.803985 2.888059 4.196299 14 H 3.677596 4.196418 2.887941 1.803986 2.511949 15 C 4.300351 4.007310 4.465711 5.008269 5.241553 16 C 3.833229 4.149965 5.047724 5.341255 4.898325 17 C 4.080077 4.898358 5.341053 5.047750 4.149850 18 C 4.667477 5.241368 5.007864 4.465801 4.007414 19 O 4.781874 4.748922 4.470999 4.471351 4.749193 20 H 3.849243 4.093809 5.500290 6.040841 5.533162 21 H 4.337525 5.533268 6.040640 5.500159 4.093507 22 O 5.428206 6.143956 5.492578 4.486524 3.929410 23 O 4.798976 3.929275 4.486558 5.493134 6.144223 11 12 13 14 15 11 H 0.000000 12 H 2.462244 0.000000 13 H 4.750667 4.126434 0.000000 14 H 4.126498 4.750814 2.250718 0.000000 15 C 5.447291 4.906603 2.688662 3.514030 0.000000 16 C 4.616063 4.241165 3.478673 3.890909 1.497037 17 C 4.241128 4.616201 3.890516 3.478803 2.303894 18 C 4.906706 5.447343 3.513426 2.688769 2.273539 19 O 5.587242 5.587169 2.765559 2.766039 1.409916 20 H 4.751708 3.972809 4.064961 4.768505 2.268160 21 H 3.972759 4.751958 4.768092 4.064903 3.379430 22 O 5.345897 6.286498 4.206296 2.773707 3.403601 23 O 6.286426 5.345698 2.773893 4.207030 1.216979 16 17 18 19 20 16 C 0.000000 17 C 1.348913 0.000000 18 C 2.303894 1.497037 0.000000 19 O 2.356481 2.356481 1.409915 0.000000 20 H 1.090427 2.216448 3.379430 3.383417 0.000000 21 H 2.216448 1.090427 2.268161 3.383417 2.760452 22 O 3.505501 2.508796 1.216979 2.239954 4.566017 23 O 2.508796 3.505501 3.403601 2.239954 2.929375 21 22 23 21 H 0.000000 22 O 2.929374 0.000000 23 O 4.566016 4.443936 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0965534 0.6442780 0.5487690 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 446.2580872699 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.941889348942E-01 A.U. after 11 cycles Convg = 0.8652D-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=8.19D-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 -0.000254015 0.000011364 0.000124490 2 6 -0.000045481 -0.000005507 -0.000014971 3 6 -0.000045506 0.000005448 -0.000014926 4 6 -0.000253913 -0.000011416 0.000124419 5 6 -0.000433632 0.000007602 0.000257381 6 6 -0.000433714 -0.000007654 0.000257433 7 1 -0.000020490 0.000000792 0.000010527 8 1 0.000014955 0.000001724 -0.000001965 9 1 0.000014933 -0.000001723 -0.000001947 10 1 -0.000020473 -0.000000796 0.000010515 11 1 -0.000045524 -0.000002204 0.000035554 12 1 -0.000045534 0.000002207 0.000035568 13 1 -0.000012283 0.000001770 -0.000017794 14 1 -0.000012266 -0.000001775 -0.000017774 15 6 0.000157366 0.000005309 -0.000093831 16 6 0.000723810 -0.000012942 -0.000303908 17 6 0.000723791 0.000013079 -0.000303902 18 6 0.000157348 -0.000005272 -0.000093825 19 8 -0.000245299 -0.000000021 0.000033090 20 1 0.000098740 0.000014860 -0.000016834 21 1 0.000098740 -0.000014839 -0.000016833 22 8 -0.000060805 -0.000030942 0.000004774 23 8 -0.000060751 0.000030936 0.000004759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723810 RMS 0.000173370 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: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 13.53167 # 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 -2.023370 -1.408949 0.485311 2 6 0 -1.282293 -0.760713 1.592814 3 6 0 -1.282611 0.761034 1.592611 4 6 0 -2.023795 1.408663 0.484824 5 6 0 -2.653484 0.723603 -0.482670 6 6 0 -2.653286 -0.724413 -0.482406 7 1 0 -2.027082 -2.510301 0.504754 8 1 0 -1.711441 -1.129691 2.565074 9 1 0 -1.712071 1.130098 2.564701 10 1 0 -2.027814 2.510022 0.503869 11 1 0 -3.197794 1.230488 -1.293089 12 1 0 -3.197491 -1.231742 -1.292618 13 1 0 -0.215167 -1.124928 1.557351 14 1 0 -0.215632 1.125679 1.557219 15 6 0 1.641992 -1.136665 -0.388333 16 6 0 1.025777 -0.674462 -1.671998 17 6 0 1.025632 0.674445 -1.672047 18 6 0 1.641744 1.136875 -0.388415 19 8 0 2.003696 0.000172 0.363083 20 1 0 0.659218 -1.380322 -2.417946 21 1 0 0.658921 1.380172 -2.418047 22 8 0 1.876708 2.222108 0.109663 23 8 0 1.877195 -2.221811 0.109822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481880 0.000000 3 C 2.546303 1.521746 0.000000 4 C 2.817612 2.546303 1.481880 0.000000 5 C 2.425244 2.896721 2.487465 1.342333 0.000000 6 C 1.342333 2.487464 2.896722 2.425244 1.448017 7 H 1.101530 2.190809 3.526939 3.919017 3.438826 8 H 2.121485 1.124990 2.168968 3.296703 3.689293 9 H 3.296594 2.168972 1.124991 2.121476 3.215271 10 H 3.919017 3.526940 2.190809 1.101530 2.134482 11 H 3.392433 3.995305 3.495079 2.137989 1.099993 12 H 2.137989 3.495078 3.995305 3.392433 2.185254 13 H 2.121210 1.128126 2.167379 3.292496 3.677518 14 H 3.292604 2.167373 1.128124 2.121217 3.204049 15 C 3.777865 3.552144 4.009825 4.547426 4.681945 16 C 3.806672 3.999203 4.248173 4.276819 4.111697 17 C 4.276814 4.248002 3.999184 3.806596 3.866902 18 C 4.547271 4.009501 3.552122 3.777908 4.316093 19 O 4.268234 3.590113 3.590329 4.268413 4.788317 20 H 3.952974 4.498842 4.943751 4.837672 4.375591 21 H 4.837703 4.943552 4.498695 3.952776 3.892146 22 O 5.341937 4.590887 3.783539 4.002044 4.808223 23 O 4.002018 3.783707 4.591340 5.342162 5.436319 6 7 8 9 10 6 C 0.000000 7 H 2.134482 0.000000 8 H 3.215347 2.500126 0.000000 9 H 3.689168 4.194654 2.259790 0.000000 10 H 3.438826 5.020323 4.194778 2.500182 0.000000 11 H 2.185254 4.312344 4.760789 4.135215 2.497022 12 H 1.099993 2.497022 4.135281 4.760638 4.312343 13 H 3.203973 2.512022 1.803986 2.888012 4.196232 14 H 3.677644 4.196354 2.887891 1.803987 2.511962 15 C 4.316041 4.018281 4.468576 5.010824 5.249935 16 C 3.866928 4.174746 5.064818 5.357413 4.919325 17 C 4.111750 4.919364 5.357208 5.064847 4.174624 18 C 4.681935 5.249755 5.010416 4.468670 4.018378 19 O 4.788252 4.750760 4.464034 4.464390 4.751025 20 H 3.892200 4.127377 5.523887 6.062343 5.558050 21 H 4.375695 5.558162 6.062139 5.523760 4.127069 22 O 5.436302 6.147468 5.489847 4.483194 3.934918 23 O 4.808138 3.934791 4.483225 5.490406 6.147732 11 12 13 14 15 11 H 0.000000 12 H 2.462230 0.000000 13 H 4.750689 4.126498 0.000000 14 H 4.126564 4.750841 2.250607 0.000000 15 C 5.463105 4.924161 2.689770 3.514846 0.000000 16 C 4.648759 4.276737 3.488776 3.899929 1.497047 17 C 4.276694 4.648901 3.899530 3.488912 2.303898 18 C 4.924259 5.463161 3.514239 2.689881 2.273540 19 O 5.595720 5.595650 2.759616 2.760099 1.409912 20 H 4.791469 4.020279 4.078328 4.779890 2.268158 21 H 4.020222 4.791722 4.779471 4.078278 3.379443 22 O 5.357386 6.296266 4.204092 2.770462 3.403593 23 O 6.296192 5.357193 2.770645 4.204828 1.216972 16 17 18 19 20 16 C 0.000000 17 C 1.348908 0.000000 18 C 2.303898 1.497047 0.000000 19 O 2.356483 2.356482 1.409912 0.000000 20 H 1.090432 2.216460 3.379443 3.383416 0.000000 21 H 2.216460 1.090432 2.268159 3.383416 2.760494 22 O 3.505498 2.508801 1.216972 2.239944 4.566026 23 O 2.508801 3.505498 3.403593 2.239944 2.929365 21 22 23 21 H 0.000000 22 O 2.929365 0.000000 23 O 4.566026 4.443919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960806 0.6409416 0.5464667 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 445.9434125553 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.943020640205E-01 A.U. after 11 cycles Convg = 0.8875D-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=9.23D-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 -0.000232806 0.000012132 0.000113300 2 6 -0.000033362 -0.000005831 -0.000021581 3 6 -0.000033378 0.000005769 -0.000021540 4 6 -0.000232701 -0.000012181 0.000113226 5 6 -0.000404335 0.000008163 0.000243798 6 6 -0.000404412 -0.000008211 0.000243844 7 1 -0.000018691 0.000000849 0.000009596 8 1 0.000015535 0.000001825 -0.000003339 9 1 0.000015516 -0.000001822 -0.000003322 10 1 -0.000018674 -0.000000853 0.000009583 11 1 -0.000042284 -0.000002356 0.000034536 12 1 -0.000042294 0.000002359 0.000034551 13 1 -0.000011811 0.000001836 -0.000017573 14 1 -0.000011792 -0.000001842 -0.000017556 15 6 0.000142465 0.000005001 -0.000087017 16 6 0.000679021 -0.000013094 -0.000273841 17 6 0.000679005 0.000013226 -0.000273836 18 6 0.000142443 -0.000004966 -0.000087010 19 8 -0.000240025 -0.000000020 0.000022876 20 1 0.000093421 0.000015048 -0.000012794 21 1 0.000093420 -0.000015027 -0.000012794 22 8 -0.000067157 -0.000031677 0.000003454 23 8 -0.000067105 0.000031672 0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679021 RMS 0.000161851 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: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 13.79701 # 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 -2.029859 -1.408942 0.488602 2 6 0 -1.283029 -0.760712 1.592222 3 6 0 -1.283348 0.761031 1.592020 4 6 0 -2.030281 1.408656 0.488113 5 6 0 -2.665157 0.723599 -0.475978 6 6 0 -2.664961 -0.724411 -0.475713 7 1 0 -2.033342 -2.510290 0.507967 8 1 0 -1.707112 -1.129683 2.566707 9 1 0 -1.707746 1.130090 2.566335 10 1 0 -2.034067 2.510009 0.507078 11 1 0 -3.213637 1.230480 -1.283579 12 1 0 -3.213339 -1.231736 -1.283105 13 1 0 -0.216069 -1.124876 1.551263 14 1 0 -0.216533 1.125625 1.551137 15 6 0 1.646184 -1.136666 -0.390398 16 6 0 1.044514 -0.674458 -1.680953 17 6 0 1.044368 0.674445 -1.681002 18 6 0 1.645935 1.136877 -0.390480 19 8 0 1.999231 0.000171 0.365118 20 1 0 0.686538 -1.380340 -2.431044 21 1 0 0.686240 1.380195 -2.431145 22 8 0 1.875371 2.222100 0.110172 23 8 0 1.875860 -2.221803 0.110330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481869 0.000000 3 C 2.546291 1.521743 0.000000 4 C 2.817598 2.546291 1.481869 0.000000 5 C 2.425232 2.896707 2.487451 1.342327 0.000000 6 C 1.342327 2.487451 2.896707 2.425232 1.448010 7 H 1.101523 2.190800 3.526926 3.918997 3.438805 8 H 2.121479 1.124992 2.168961 3.296688 3.689233 9 H 3.296576 2.168965 1.124993 2.121470 3.215205 10 H 3.918997 3.526927 2.190799 1.101523 2.134464 11 H 3.392419 3.995288 3.495064 2.137983 1.099990 12 H 2.137983 3.495063 3.995289 3.392419 2.185244 13 H 2.121267 1.128138 2.167346 3.292481 3.677580 14 H 3.292592 2.167341 1.128137 2.121275 3.204150 15 C 3.789468 3.557023 4.014149 4.557064 4.696335 16 C 3.833823 4.017284 4.265198 4.300996 4.143450 17 C 4.300994 4.265026 4.017266 3.833743 3.900650 18 C 4.556912 4.013824 3.557002 3.789506 4.331700 19 O 4.270177 3.585800 3.586017 4.270353 4.794507 20 H 3.987977 4.522146 4.964974 4.866321 4.413921 21 H 4.866354 4.964774 4.522001 3.987776 3.935181 22 O 5.345887 4.590113 3.782605 4.007324 4.817206 23 O 4.007303 3.782773 4.590566 5.346109 5.444262 6 7 8 9 10 6 C 0.000000 7 H 2.134464 0.000000 8 H 3.215282 2.500182 0.000000 9 H 3.689104 4.194670 2.259773 0.000000 10 H 3.438805 5.020299 4.194798 2.500241 0.000000 11 H 2.185244 4.312320 4.760745 4.135170 2.497005 12 H 1.099990 2.497005 4.135237 4.760590 4.312319 13 H 3.204072 2.512035 1.803983 2.887965 4.196168 14 H 3.677710 4.196293 2.887840 1.803985 2.511973 15 C 4.331651 4.028996 4.470918 5.012913 5.258132 16 C 3.900679 4.199386 5.081465 5.373153 4.940240 17 C 4.143505 4.940285 5.372946 5.081497 4.199256 18 C 4.696326 5.257957 5.012502 4.471016 4.029085 19 O 4.794445 4.752312 4.456517 4.456877 4.752571 20 H 3.935239 4.160808 5.547063 6.083474 5.582927 21 H 4.414026 5.583044 6.083267 5.546939 4.160493 22 O 5.444245 6.150756 5.486638 4.479281 3.940068 23 O 4.817124 3.939949 4.479308 5.487201 6.151015 11 12 13 14 15 11 H 0.000000 12 H 2.462216 0.000000 13 H 4.750731 4.126583 0.000000 14 H 4.126651 4.750887 2.250501 0.000000 15 C 5.478961 4.941753 2.690386 3.515286 0.000000 16 C 4.681724 4.312557 3.498452 3.908573 1.497055 17 C 4.312508 4.681871 3.908170 3.498594 2.303901 18 C 4.941845 5.479019 3.514677 2.690501 2.273542 19 O 5.604093 5.604027 2.753222 2.753707 1.409910 20 H 4.831607 4.068032 4.091300 4.790947 2.268156 21 H 4.067968 4.831862 4.790524 4.091256 3.379456 22 O 5.368786 6.305963 4.201562 2.766714 3.403587 23 O 6.305888 5.368598 2.766895 4.202298 1.216965 16 17 18 19 20 16 C 0.000000 17 C 1.348903 0.000000 18 C 2.303901 1.497055 0.000000 19 O 2.356483 2.356483 1.409909 0.000000 20 H 1.090437 2.216472 3.379456 3.383415 0.000000 21 H 2.216472 1.090437 2.268156 3.383414 2.760535 22 O 3.505496 2.508806 1.216965 2.239934 4.566036 23 O 2.508806 3.505496 3.403587 2.239935 2.929357 21 22 23 21 H 0.000000 22 O 2.929356 0.000000 23 O 4.566035 4.443903 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0956905 0.6376976 0.5442055 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 445.6401569000 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.944076324223E-01 A.U. after 11 cycles Convg = 0.8899D-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 -0.000213405 0.000012874 0.000103133 2 6 -0.000023202 -0.000006140 -0.000026990 3 6 -0.000023206 0.000006078 -0.000026957 4 6 -0.000213298 -0.000012924 0.000103058 5 6 -0.000376583 0.000008707 0.000230984 6 6 -0.000376657 -0.000008749 0.000231029 7 1 -0.000017048 0.000000905 0.000008749 8 1 0.000015925 0.000001925 -0.000004594 9 1 0.000015909 -0.000001922 -0.000004577 10 1 -0.000017031 -0.000000908 0.000008736 11 1 -0.000039159 -0.000002503 0.000033554 12 1 -0.000039168 0.000002507 0.000033568 13 1 -0.000011480 0.000001896 -0.000017231 14 1 -0.000011461 -0.000001903 -0.000017216 15 6 0.000128902 0.000004688 -0.000080913 16 6 0.000637116 -0.000013256 -0.000246112 17 6 0.000637101 0.000013383 -0.000246106 18 6 0.000128884 -0.000004651 -0.000080908 19 8 -0.000234300 -0.000000019 0.000013156 20 1 0.000088411 0.000015238 -0.000009030 21 1 0.000088411 -0.000015218 -0.000009030 22 8 -0.000072357 -0.000032415 0.000001856 23 8 -0.000072302 0.000032409 0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637116 RMS 0.000151172 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: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.06236 # 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 -2.036220 -1.408937 0.491833 2 6 0 -1.283519 -0.760711 1.591447 3 6 0 -1.283838 0.761029 1.591245 4 6 0 -2.036638 1.408648 0.491342 5 6 0 -2.676827 0.723595 -0.469223 6 6 0 -2.676634 -0.724408 -0.468957 7 1 0 -2.039458 -2.510280 0.511111 8 1 0 -1.702410 -1.129673 2.568181 9 1 0 -1.703048 1.130080 2.567809 10 1 0 -2.040177 2.509998 0.510217 11 1 0 -3.229578 1.230473 -1.273906 12 1 0 -3.229284 -1.231730 -1.273428 13 1 0 -0.216760 -1.124828 1.544874 14 1 0 -0.217223 1.125574 1.544753 15 6 0 1.650265 -1.136667 -0.392422 16 6 0 1.063313 -0.674454 -1.689743 17 6 0 1.063167 0.674445 -1.689791 18 6 0 1.650016 1.136879 -0.392503 19 8 0 1.994580 0.000171 0.367108 20 1 0 0.714020 -1.380357 -2.443904 21 1 0 0.713721 1.380217 -2.444004 22 8 0 1.873830 2.222093 0.110691 23 8 0 1.874321 -2.221796 0.110849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481859 0.000000 3 C 2.546279 1.521740 0.000000 4 C 2.817585 2.546279 1.481859 0.000000 5 C 2.425222 2.896693 2.487439 1.342321 0.000000 6 C 1.342321 2.487438 2.896694 2.425221 1.448004 7 H 1.101517 2.190790 3.526913 3.918979 3.438785 8 H 2.121471 1.124994 2.168953 3.296671 3.689162 9 H 3.296557 2.168957 1.124995 2.121462 3.215127 10 H 3.918979 3.526914 2.190790 1.101517 2.134446 11 H 3.392407 3.995273 3.495050 2.137978 1.099988 12 H 2.137978 3.495049 3.995273 3.392406 2.185235 13 H 2.121331 1.128151 2.167317 3.292474 3.677660 14 H 3.292588 2.167311 1.128150 2.121338 3.204269 15 C 3.800817 3.561484 4.018102 4.566500 4.710647 16 C 3.860809 4.035005 4.281894 4.325060 4.175268 17 C 4.325062 4.281721 4.034988 3.860724 3.934432 18 C 4.566351 4.017778 3.561463 3.800850 4.347213 19 O 4.271825 3.581045 3.581262 4.271997 4.800503 20 H 4.022833 4.545127 4.985920 4.894930 4.452395 21 H 4.894966 4.985720 4.544983 4.022628 3.978282 22 O 5.349592 4.588967 3.781219 4.012275 4.826000 23 O 4.012258 3.781388 4.589421 5.349813 5.452042 6 7 8 9 10 6 C 0.000000 7 H 2.134446 0.000000 8 H 3.215207 2.500243 0.000000 9 H 3.689030 4.194687 2.259752 0.000000 10 H 3.438785 5.020278 4.194818 2.500303 0.000000 11 H 2.185235 4.312297 4.760689 4.135112 2.496989 12 H 1.099988 2.496989 4.135181 4.760530 4.312296 13 H 3.204189 2.512045 1.803978 2.887915 4.196108 14 H 3.677793 4.196235 2.887788 1.803979 2.511982 15 C 4.347168 4.039461 4.472767 5.014561 5.266145 16 C 3.934465 4.223885 5.097682 5.388492 4.961069 17 C 4.175325 4.961121 5.388282 5.097717 4.223747 18 C 4.710640 5.265976 5.014147 4.472867 4.039540 19 O 4.800443 4.753584 4.448483 4.448846 4.753837 20 H 3.978343 4.194100 5.569827 6.104243 5.607788 21 H 4.452501 5.607911 6.104034 5.569706 4.193779 22 O 5.452026 6.153822 5.482981 4.474817 3.944865 23 O 4.825923 3.944756 4.474843 5.483547 6.154076 11 12 13 14 15 11 H 0.000000 12 H 2.462204 0.000000 13 H 4.750793 4.126688 0.000000 14 H 4.126757 4.750952 2.250402 0.000000 15 C 5.494837 4.959356 2.690547 3.515379 0.000000 16 C 4.714932 4.348594 3.507730 3.916866 1.497062 17 C 4.348538 4.715082 3.916460 3.507876 2.303905 18 C 4.959442 5.494898 3.514769 2.690664 2.273546 19 O 5.612343 5.612281 2.746412 2.746898 1.409908 20 H 4.872093 4.116036 4.103900 4.801697 2.268153 21 H 4.115963 4.872351 4.801270 4.103863 3.379469 22 O 5.380074 6.315573 4.198730 2.762498 3.403582 23 O 6.315496 5.379892 2.762677 4.199467 1.216958 16 17 18 19 20 16 C 0.000000 17 C 1.348899 0.000000 18 C 2.303905 1.497062 0.000000 19 O 2.356483 2.356483 1.409907 0.000000 20 H 1.090442 2.216484 3.379469 3.383413 0.000000 21 H 2.216484 1.090442 2.268153 3.383413 2.760574 22 O 3.505494 2.508810 1.216958 2.239926 4.566045 23 O 2.508810 3.505494 3.403582 2.239926 2.929348 21 22 23 21 H 0.000000 22 O 2.929348 0.000000 23 O 4.566045 4.443889 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953823 0.6345428 0.5419838 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 445.3479887708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.945061778779E-01 A.U. after 11 cycles Convg = 0.9038D-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 -0.000195744 0.000013576 0.000093955 2 6 -0.000014933 -0.000006425 -0.000031208 3 6 -0.000014924 0.000006360 -0.000031181 4 6 -0.000195640 -0.000013626 0.000093881 5 6 -0.000350353 0.000009219 0.000218880 6 6 -0.000350431 -0.000009256 0.000218924 7 1 -0.000015558 0.000000958 0.000007987 8 1 0.000016119 0.000002013 -0.000005719 9 1 0.000016107 -0.000002010 -0.000005703 10 1 -0.000015541 -0.000000962 0.000007974 11 1 -0.000036157 -0.000002642 0.000032592 12 1 -0.000036165 0.000002648 0.000032606 13 1 -0.000011269 0.000001950 -0.000016771 14 1 -0.000011249 -0.000001960 -0.000016759 15 6 0.000116649 0.000004361 -0.000075494 16 6 0.000598015 -0.000013419 -0.000220612 17 6 0.000597997 0.000013542 -0.000220607 18 6 0.000116626 -0.000004327 -0.000075486 19 8 -0.000228135 -0.000000017 0.000003880 20 1 0.000083698 0.000015428 -0.000005530 21 1 0.000083698 -0.000015407 -0.000005530 22 8 -0.000076430 -0.000033148 -0.000000035 23 8 -0.000076381 0.000033145 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598015 RMS 0.000141291 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: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.32771 # 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 -2.042456 -1.408931 0.495010 2 6 0 -1.283788 -0.760710 1.590504 3 6 0 -1.284106 0.761027 1.590303 4 6 0 -2.042870 1.408641 0.494517 5 6 0 -2.688481 0.723592 -0.462408 6 6 0 -2.688290 -0.724406 -0.462140 7 1 0 -2.045436 -2.510270 0.514190 8 1 0 -1.697376 -1.129660 2.569502 9 1 0 -1.698017 1.130068 2.569131 10 1 0 -2.046147 2.509987 0.513292 11 1 0 -3.245586 1.230467 -1.264080 12 1 0 -3.245297 -1.231725 -1.263599 13 1 0 -0.217266 -1.124784 1.538217 14 1 0 -0.217726 1.125525 1.538101 15 6 0 1.654241 -1.136669 -0.394409 16 6 0 1.082177 -0.674451 -1.698368 17 6 0 1.082030 0.674445 -1.698417 18 6 0 1.653991 1.136882 -0.394490 19 8 0 1.989750 0.000171 0.369046 20 1 0 0.741662 -1.380373 -2.456523 21 1 0 0.741362 1.380238 -2.456623 22 8 0 1.872091 2.222087 0.111213 23 8 0 1.872583 -2.221789 0.111370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481848 0.000000 3 C 2.546268 1.521737 0.000000 4 C 2.817573 2.546268 1.481848 0.000000 5 C 2.425212 2.896681 2.487427 1.342316 0.000000 6 C 1.342316 2.487426 2.896682 2.425212 1.447998 7 H 1.101510 2.190781 3.526901 3.918962 3.438766 8 H 2.121459 1.124996 2.168944 3.296651 3.689080 9 H 3.296534 2.168949 1.124997 2.121450 3.215038 10 H 3.918962 3.526901 2.190781 1.101510 2.134430 11 H 3.392395 3.995258 3.495036 2.137974 1.099985 12 H 2.137974 3.495036 3.995258 3.392394 2.185226 13 H 2.121401 1.128164 2.167289 3.292474 3.677757 14 H 3.292590 2.167284 1.128163 2.121408 3.204405 15 C 3.811923 3.565563 4.021717 4.575742 4.724872 16 C 3.887634 4.052396 4.298284 4.349015 4.207134 17 C 4.349022 4.298112 4.052379 3.887544 3.968234 18 C 4.575598 4.021393 3.565542 3.811951 4.362623 19 O 4.273186 3.575885 3.576102 4.273354 4.806298 20 H 4.057545 4.567806 5.006608 4.923500 4.490995 21 H 4.923540 5.006409 4.567664 4.057336 4.021430 22 O 5.353062 4.587478 3.779416 4.016906 4.834599 23 O 4.016895 3.779586 4.587932 5.353279 5.459651 6 7 8 9 10 6 C 0.000000 7 H 2.134430 0.000000 8 H 3.215119 2.500308 0.000000 9 H 3.688945 4.194705 2.259728 0.000000 10 H 3.438766 5.020257 4.194839 2.500369 0.000000 11 H 2.185226 4.312275 4.760620 4.135040 2.496973 12 H 1.099985 2.496973 4.135111 4.760458 4.312274 13 H 3.204324 2.512054 1.803968 2.887865 4.196050 14 H 3.677893 4.196180 2.887735 1.803970 2.511989 15 C 4.362582 4.049684 4.474165 5.015805 5.273982 16 C 3.968271 4.248248 5.113496 5.403454 4.981816 17 C 4.207193 4.981876 5.403242 5.113533 4.248101 18 C 4.724867 5.273820 5.015389 4.474266 4.049754 19 O 4.806240 4.754589 4.439980 4.440346 4.754835 20 H 4.021495 4.227259 5.592199 6.124667 5.632635 21 H 4.491102 5.632764 6.124456 5.592080 4.226930 22 O 5.459636 6.156673 5.478913 4.469848 3.949323 23 O 4.834525 3.949223 4.469873 5.479482 6.156922 11 12 13 14 15 11 H 0.000000 12 H 2.462192 0.000000 13 H 4.750873 4.126813 0.000000 14 H 4.126883 4.751035 2.250309 0.000000 15 C 5.510713 4.976946 2.690301 3.515164 0.000000 16 C 4.748352 4.384816 3.516651 3.924843 1.497067 17 C 4.384754 4.748506 3.924435 3.516801 2.303908 18 C 4.977027 5.510778 3.514554 2.690420 2.273550 19 O 5.620451 5.620393 2.739234 2.739720 1.409906 20 H 4.912896 4.164253 4.116165 4.812169 2.268150 21 H 4.164173 4.913156 4.811740 4.116132 3.379481 22 O 5.391230 6.325076 4.195628 2.757860 3.403579 23 O 6.324997 5.391054 2.758039 4.196364 1.216952 16 17 18 19 20 16 C 0.000000 17 C 1.348896 0.000000 18 C 2.303908 1.497068 0.000000 19 O 2.356482 2.356481 1.409906 0.000000 20 H 1.090447 2.216495 3.379481 3.383411 0.000000 21 H 2.216495 1.090447 2.268150 3.383410 2.760611 22 O 3.505492 2.508814 1.216952 2.239918 4.566054 23 O 2.508814 3.505492 3.403578 2.239918 2.929341 21 22 23 21 H 0.000000 22 O 2.929341 0.000000 23 O 4.566054 4.443876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951545 0.6314725 0.5397996 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 445.0663922313 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.945982065267E-01 A.U. after 11 cycles Convg = 0.9035D-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 -0.000179763 0.000014208 0.000085735 2 6 -0.000008477 -0.000006671 -0.000034262 3 6 -0.000008455 0.000006604 -0.000034245 4 6 -0.000179658 -0.000014256 0.000085663 5 6 -0.000325607 0.000009683 0.000207418 6 6 -0.000325682 -0.000009716 0.000207458 7 1 -0.000014214 0.000001005 0.000007307 8 1 0.000016123 0.000002092 -0.000006697 9 1 0.000016115 -0.000002089 -0.000006683 10 1 -0.000014197 -0.000001010 0.000007294 11 1 -0.000033281 -0.000002768 0.000031630 12 1 -0.000033288 0.000002774 0.000031644 13 1 -0.000011153 0.000001994 -0.000016197 14 1 -0.000011133 -0.000002006 -0.000016188 15 6 0.000105650 0.000004036 -0.000070743 16 6 0.000561594 -0.000013584 -0.000197219 17 6 0.000561578 0.000013703 -0.000197216 18 6 0.000105629 -0.000003999 -0.000070734 19 8 -0.000221531 -0.000000015 -0.000004992 20 1 0.000079268 0.000015613 -0.000002283 21 1 0.000079267 -0.000015594 -0.000002283 22 8 -0.000079419 -0.000033873 -0.000002199 23 8 -0.000079369 0.000033869 -0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561594 RMS 0.000132156 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: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.59307 # 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 -2.048574 -1.408926 0.498140 2 6 0 -1.283866 -0.760709 1.589415 3 6 0 -1.284183 0.761024 1.589214 4 6 0 -2.048984 1.408635 0.497645 5 6 0 -2.700103 0.723588 -0.455536 6 6 0 -2.699915 -0.724404 -0.455266 7 1 0 -2.051284 -2.510262 0.517212 8 1 0 -1.692060 -1.129646 2.570683 9 1 0 -1.692703 1.130054 2.570312 10 1 0 -2.051988 2.509976 0.516311 11 1 0 -3.261629 1.230460 -1.254115 12 1 0 -3.261345 -1.231720 -1.253631 13 1 0 -0.217616 -1.124744 1.531334 14 1 0 -0.218074 1.125480 1.531222 15 6 0 1.658117 -1.136671 -0.396367 16 6 0 1.101105 -0.674447 -1.706830 17 6 0 1.100958 0.674446 -1.706878 18 6 0 1.657867 1.136885 -0.396448 19 8 0 1.984753 0.000171 0.370922 20 1 0 0.769463 -1.380388 -2.468898 21 1 0 0.769162 1.380259 -2.468997 22 8 0 1.870163 2.222081 0.111725 23 8 0 1.870656 -2.221783 0.111883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481838 0.000000 3 C 2.546257 1.521734 0.000000 4 C 2.817561 2.546256 1.481838 0.000000 5 C 2.425202 2.896669 2.487415 1.342311 0.000000 6 C 1.342311 2.487415 2.896669 2.425202 1.447992 7 H 1.101504 2.190772 3.526889 3.918946 3.438748 8 H 2.121446 1.124999 2.168934 3.296627 3.688987 9 H 3.296508 2.168939 1.125000 2.121437 3.214938 10 H 3.918947 3.526889 2.190772 1.101504 2.134414 11 H 3.392383 3.995243 3.495023 2.137971 1.099982 12 H 2.137971 3.495023 3.995243 3.392383 2.185218 13 H 2.121475 1.128177 2.167264 3.292481 3.677869 14 H 3.292599 2.167259 1.128175 2.121483 3.204558 15 C 3.822804 3.569305 4.025035 4.584805 4.739003 16 C 3.914311 4.069491 4.314404 4.372871 4.239036 17 C 4.372882 4.314233 4.069474 3.914217 4.002042 18 C 4.584665 4.024712 3.569283 3.822825 4.377922 19 O 4.274280 3.570369 3.570585 4.274444 4.811886 20 H 4.092122 4.590214 5.027065 4.952037 4.529705 21 H 4.952080 5.026866 4.590072 4.091909 4.064609 22 O 5.356307 4.585684 3.777242 4.021236 4.842994 23 O 4.021231 3.777413 4.586137 5.356522 5.467084 6 7 8 9 10 6 C 0.000000 7 H 2.134414 0.000000 8 H 3.215021 2.500376 0.000000 9 H 3.688850 4.194723 2.259700 0.000000 10 H 3.438748 5.020238 4.194859 2.500438 0.000000 11 H 2.185218 4.312254 4.760539 4.134956 2.496959 12 H 1.099982 2.496959 4.135027 4.760374 4.312254 13 H 3.204475 2.512059 1.803955 2.887814 4.195996 14 H 3.678007 4.196128 2.887681 1.803956 2.511994 15 C 4.377884 4.059684 4.475166 5.016694 5.281656 16 C 4.002082 4.272486 5.128946 5.418074 5.002490 17 C 4.239097 5.002557 5.417861 5.128984 4.272331 18 C 4.738999 5.281501 5.016276 4.475268 4.059744 19 O 4.811830 4.755341 4.431070 4.431437 4.755580 20 H 4.064678 4.260292 5.614208 6.144772 5.657472 21 H 4.529814 5.657607 6.144559 5.614091 4.259954 22 O 5.467070 6.159321 5.474483 4.464435 3.953459 23 O 4.842924 3.953369 4.464460 5.475054 6.159565 11 12 13 14 15 11 H 0.000000 12 H 2.462180 0.000000 13 H 4.750971 4.126956 0.000000 14 H 4.127027 4.751136 2.250224 0.000000 15 C 5.526567 4.994502 2.689712 3.514686 0.000000 16 C 4.781953 4.421189 3.525266 3.932550 1.497072 17 C 4.421121 4.782111 3.932142 3.525418 2.303912 18 C 4.994576 5.526635 3.514078 2.689832 2.273556 19 O 5.628400 5.628346 2.731743 2.732227 1.409905 20 H 4.953981 4.212647 4.128140 4.822402 2.268147 21 H 4.212559 4.954244 4.821973 4.128111 3.379493 22 O 5.402233 6.334454 4.192296 2.752860 3.403576 23 O 6.334373 5.402063 2.753038 4.193028 1.216946 16 17 18 19 20 16 C 0.000000 17 C 1.348893 0.000000 18 C 2.303912 1.497072 0.000000 19 O 2.356480 2.356479 1.409904 0.000000 20 H 1.090453 2.216507 3.379493 3.383408 0.000000 21 H 2.216507 1.090453 2.268147 3.383408 2.760647 22 O 3.505491 2.508818 1.216946 2.239910 4.566063 23 O 2.508818 3.505490 3.403576 2.239910 2.929334 21 22 23 21 H 0.000000 22 O 2.929334 0.000000 23 O 4.566063 4.443863 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950051 0.6284804 0.5376496 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 444.7946576068 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.946841890868E-01 A.U. after 11 cycles Convg = 0.9494D-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=2.08D-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 -0.000165369 0.000014748 0.000078435 2 6 -0.000003721 -0.000006873 -0.000036192 3 6 -0.000003687 0.000006802 -0.000036181 4 6 -0.000165258 -0.000014798 0.000078360 5 6 -0.000302297 0.000010084 0.000196521 6 6 -0.000302364 -0.000010113 0.000196553 7 1 -0.000013010 0.000001047 0.000006701 8 1 0.000015936 0.000002155 -0.000007518 9 1 0.000015933 -0.000002152 -0.000007507 10 1 -0.000012994 -0.000001051 0.000006689 11 1 -0.000030539 -0.000002874 0.000030654 12 1 -0.000030546 0.000002882 0.000030666 13 1 -0.000011107 0.000002024 -0.000015517 14 1 -0.000011087 -0.000002038 -0.000015512 15 6 0.000095858 0.000003720 -0.000066584 16 6 0.000527713 -0.000013752 -0.000175800 17 6 0.000527700 0.000013866 -0.000175797 18 6 0.000095840 -0.000003681 -0.000066581 19 8 -0.000214513 -0.000000015 -0.000013513 20 1 0.000075102 0.000015792 0.000000725 21 1 0.000075104 -0.000015772 0.000000724 22 8 -0.000081371 -0.000034570 -0.000004658 23 8 -0.000081322 0.000034568 -0.000004667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527713 RMS 0.000123711 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: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.85842 # 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 -2.054586 -1.408922 0.501234 2 6 0 -1.283789 -0.760709 1.588205 3 6 0 -1.284104 0.761021 1.588004 4 6 0 -2.054991 1.408629 0.500736 5 6 0 -2.711679 0.723585 -0.448612 6 6 0 -2.711493 -0.724403 -0.448341 7 1 0 -2.057014 -2.510254 0.520188 8 1 0 -1.686519 -1.129629 2.571737 9 1 0 -1.687162 1.130039 2.571367 10 1 0 -2.057708 2.509967 0.519282 11 1 0 -3.277673 1.230454 -1.244029 12 1 0 -3.277394 -1.231715 -1.243542 13 1 0 -0.217849 -1.124708 1.524276 14 1 0 -0.218303 1.125438 1.524166 15 6 0 1.661903 -1.136673 -0.398303 16 6 0 1.120102 -0.674444 -1.715130 17 6 0 1.119955 0.674446 -1.715179 18 6 0 1.661652 1.136889 -0.398384 19 8 0 1.979601 0.000171 0.372725 20 1 0 0.797424 -1.380402 -2.481029 21 1 0 0.797123 1.380279 -2.481128 22 8 0 1.868056 2.222075 0.112218 23 8 0 1.868551 -2.221777 0.112375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481828 0.000000 3 C 2.546246 1.521730 0.000000 4 C 2.817551 2.546245 1.481828 0.000000 5 C 2.425194 2.896657 2.487404 1.342306 0.000000 6 C 1.342306 2.487403 2.896658 2.425194 1.447988 7 H 1.101498 2.190763 3.526877 3.918931 3.438732 8 H 2.121429 1.125002 2.168923 3.296600 3.688884 9 H 3.296479 2.168927 1.125003 2.121420 3.214827 10 H 3.918932 3.526878 2.190763 1.101498 2.134399 11 H 3.392373 3.995229 3.495011 2.137967 1.099979 12 H 2.137967 3.495010 3.995229 3.392372 2.185210 13 H 2.121555 1.128189 2.167242 3.292494 3.677997 14 H 3.292614 2.167236 1.128187 2.121563 3.204725 15 C 3.833481 3.572767 4.028104 4.593706 4.753032 16 C 3.940859 4.086338 4.330297 4.396643 4.270960 17 C 4.396659 4.330127 4.086320 3.940759 4.035842 18 C 4.593570 4.027783 3.572744 3.833496 4.393105 19 O 4.275128 3.564554 3.564768 4.275286 4.817264 20 H 4.126580 4.612389 5.047325 4.980551 4.568510 21 H 4.980598 5.047127 4.612247 4.126363 4.107804 22 O 5.359346 4.583630 3.774750 4.025287 4.851183 23 O 4.025288 3.774923 4.584081 5.359557 5.474337 6 7 8 9 10 6 C 0.000000 7 H 2.134399 0.000000 8 H 3.214911 2.500448 0.000000 9 H 3.688746 4.194741 2.259669 0.000000 10 H 3.438731 5.020221 4.194879 2.500511 0.000000 11 H 2.185210 4.312235 4.760445 4.134859 2.496945 12 H 1.099979 2.496945 4.134931 4.760278 4.312234 13 H 3.204641 2.512062 1.803937 2.887761 4.195945 14 H 3.678137 4.196079 2.887627 1.803939 2.511996 15 C 4.393070 4.069483 4.475837 5.017287 5.289183 16 C 4.035886 4.296616 5.144079 5.432398 5.023102 17 C 4.271024 5.023177 5.432185 5.144117 4.296451 18 C 4.753031 5.289036 5.016869 4.475938 4.069533 19 O 4.817211 4.755863 4.421825 4.422192 4.756093 20 H 4.107877 4.293214 5.635894 6.164591 5.682308 21 H 4.568620 5.682450 6.164378 5.635778 4.292868 22 O 5.474324 6.161781 5.469749 4.458647 3.957298 23 O 4.851117 3.957220 4.458674 5.470321 6.162019 11 12 13 14 15 11 H 0.000000 12 H 2.462169 0.000000 13 H 4.751087 4.127115 0.000000 14 H 4.127188 4.751254 2.250146 0.000000 15 C 5.542379 5.011998 2.688852 3.514002 0.000000 16 C 4.815704 4.457681 3.533639 3.940044 1.497076 17 C 4.457607 4.815866 3.939637 3.533791 2.303915 18 C 5.012066 5.542450 3.513398 2.688970 2.273562 19 O 5.636171 5.636121 2.724006 2.724487 1.409904 20 H 4.995314 4.261177 4.139882 4.832445 2.268143 21 H 4.261083 4.995580 4.832017 4.139857 3.379505 22 O 5.413063 6.343690 4.188778 2.747563 3.403575 23 O 6.343607 5.412900 2.747743 4.189506 1.216941 16 17 18 19 20 16 C 0.000000 17 C 1.348891 0.000000 18 C 2.303915 1.497077 0.000000 19 O 2.356477 2.356476 1.409904 0.000000 20 H 1.090458 2.216519 3.379505 3.383405 0.000000 21 H 2.216518 1.090458 2.268143 3.383405 2.760681 22 O 3.505490 2.508822 1.216941 2.239903 4.566073 23 O 2.508822 3.505489 3.403574 2.239903 2.929328 21 22 23 21 H 0.000000 22 O 2.929328 0.000000 23 O 4.566072 4.443852 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949311 0.6255591 0.5355296 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 444.5318899358 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.947645593407E-01 A.U. after 12 cycles Convg = 0.2990D-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 -0.000152445 0.000015170 0.000071992 2 6 -0.000000533 -0.000007024 -0.000037056 3 6 -0.000000490 0.000006952 -0.000037052 4 6 -0.000152332 -0.000015223 0.000071915 5 6 -0.000280387 0.000010398 0.000186117 6 6 -0.000280456 -0.000010420 0.000186150 7 1 -0.000011932 0.000001080 0.000006167 8 1 0.000015571 0.000002201 -0.000008173 9 1 0.000015572 -0.000002199 -0.000008164 10 1 -0.000011908 -0.000001084 0.000006151 11 1 -0.000027934 -0.000002959 0.000029640 12 1 -0.000027945 0.000002967 0.000029655 13 1 -0.000011102 0.000002042 -0.000014744 14 1 -0.000011085 -0.000002059 -0.000014741 15 6 0.000087170 0.000003390 -0.000063022 16 6 0.000496211 -0.000013915 -0.000156215 17 6 0.000496189 0.000014027 -0.000156208 18 6 0.000087153 -0.000003360 -0.000063010 19 8 -0.000207082 -0.000000006 -0.000021698 20 1 0.000071188 0.000015964 0.000003505 21 1 0.000071185 -0.000015946 0.000003505 22 8 -0.000082327 -0.000035254 -0.000007353 23 8 -0.000082280 0.000035259 -0.000007358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496211 RMS 0.000115899 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: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.12377 # 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 -2.060502 -1.408918 0.504300 2 6 0 -1.283598 -0.760709 1.586902 3 6 0 -1.283911 0.761018 1.586702 4 6 0 -2.060902 1.408623 0.503800 5 6 0 -2.723195 0.723582 -0.441643 6 6 0 -2.723012 -0.724401 -0.441370 7 1 0 -2.062639 -2.510246 0.523128 8 1 0 -1.680818 -1.129611 2.572683 9 1 0 -1.681461 1.130022 2.572313 10 1 0 -2.063323 2.509958 0.522217 11 1 0 -3.293682 1.230448 -1.233841 12 1 0 -3.293409 -1.231710 -1.233350 13 1 0 -0.218004 -1.124677 1.517095 14 1 0 -0.218454 1.125400 1.516988 15 6 0 1.665611 -1.136676 -0.400229 16 6 0 1.139173 -0.674441 -1.723274 17 6 0 1.139025 0.674448 -1.723322 18 6 0 1.665359 1.136894 -0.400309 19 8 0 1.974309 0.000171 0.374442 20 1 0 0.825549 -1.380416 -2.492916 21 1 0 0.825246 1.380298 -2.493015 22 8 0 1.865786 2.222070 0.112676 23 8 0 1.866282 -2.221771 0.112833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481818 0.000000 3 C 2.546235 1.521727 0.000000 4 C 2.817540 2.546235 1.481818 0.000000 5 C 2.425186 2.896646 2.487393 1.342302 0.000000 6 C 1.342302 2.487393 2.896646 2.425186 1.447983 7 H 1.101492 2.190754 3.526865 3.918917 3.438716 8 H 2.121410 1.125005 2.168910 3.296569 3.688771 9 H 3.296447 2.168915 1.125006 2.121400 3.214706 10 H 3.918917 3.526866 2.190754 1.101492 2.134384 11 H 3.392362 3.995215 3.494998 2.137964 1.099976 12 H 2.137964 3.494998 3.995215 3.392362 2.185203 13 H 2.121638 1.128200 2.167222 3.292514 3.678138 14 H 3.292635 2.167216 1.128199 2.121646 3.204906 15 C 3.843983 3.576014 4.030982 4.602468 4.766958 16 C 3.967300 4.102990 4.346012 4.420350 4.302898 17 C 4.420372 4.345844 4.102971 3.967193 4.069626 18 C 4.602338 4.030664 3.575988 3.843992 4.408167 19 O 4.275757 3.558504 3.558716 4.275909 4.822433 20 H 4.160938 4.634377 5.067429 5.009055 4.607397 21 H 5.009108 5.067233 4.634236 4.160715 4.151003 22 O 5.362199 4.581367 3.772004 4.029088 4.859164 23 O 4.029096 3.772178 4.581816 5.362405 5.481409 6 7 8 9 10 6 C 0.000000 7 H 2.134384 0.000000 8 H 3.214791 2.500523 0.000000 9 H 3.688631 4.194760 2.259633 0.000000 10 H 3.438715 5.020204 4.194899 2.500587 0.000000 11 H 2.185203 4.312216 4.760340 4.134749 2.496932 12 H 1.099976 2.496932 4.134823 4.760171 4.312215 13 H 3.204820 2.512061 1.803917 2.887708 4.195897 14 H 3.678280 4.196034 2.887572 1.803919 2.511994 15 C 4.408138 4.079109 4.476253 5.017650 5.296583 16 C 4.069674 4.320660 5.158951 5.446479 5.043670 17 C 4.302965 5.043756 5.446265 5.158989 4.320483 18 C 4.766960 5.296446 5.017233 4.476353 4.079146 19 O 4.822383 4.756180 4.412327 4.412693 4.756400 20 H 4.151081 4.326045 5.657302 6.184168 5.707154 21 H 4.607508 5.707305 6.183954 5.657187 4.325689 22 O 5.481398 6.164074 5.464778 4.452566 3.960871 23 O 4.859103 3.960806 4.452595 5.465349 6.164304 11 12 13 14 15 11 H 0.000000 12 H 2.462158 0.000000 13 H 4.751217 4.127290 0.000000 14 H 4.127363 4.751387 2.250077 0.000000 15 C 5.558127 5.029414 2.687802 3.513176 0.000000 16 C 4.849573 4.494258 3.541840 3.947388 1.497080 17 C 4.494176 4.849740 3.946984 3.541993 2.303918 18 C 5.029475 5.558203 3.512577 2.687919 2.273570 19 O 5.643748 5.643702 2.716095 2.716571 1.409904 20 H 5.036858 4.309806 4.151457 4.842352 2.268139 21 H 4.309703 5.037128 4.841926 4.151434 3.379516 22 O 5.423701 6.352769 4.185126 2.742048 3.403574 23 O 6.352683 5.423545 2.742228 4.185848 1.216935 16 17 18 19 20 16 C 0.000000 17 C 1.348889 0.000000 18 C 2.303919 1.497080 0.000000 19 O 2.356473 2.356472 1.409903 0.000000 20 H 1.090463 2.216530 3.379516 3.383402 0.000000 21 H 2.216530 1.090463 2.268139 3.383401 2.760713 22 O 3.505489 2.508825 1.216935 2.239896 4.566082 23 O 2.508825 3.505489 3.403573 2.239896 2.929323 21 22 23 21 H 0.000000 22 O 2.929322 0.000000 23 O 4.566081 4.443840 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949292 0.6226997 0.5334346 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 444.2770372381 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.948397146578E-01 A.U. after 12 cycles Convg = 0.3120D-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 -0.000140908 0.000015460 0.000066365 2 6 0.000001264 -0.000007112 -0.000036952 3 6 0.000001323 0.000007033 -0.000036954 4 6 -0.000140789 -0.000015514 0.000066282 5 6 -0.000259793 0.000010622 0.000176126 6 6 -0.000259869 -0.000010639 0.000176157 7 1 -0.000010979 0.000001103 0.000005701 8 1 0.000015044 0.000002229 -0.000008657 9 1 0.000015047 -0.000002227 -0.000008649 10 1 -0.000010961 -0.000001108 0.000005688 11 1 -0.000025481 -0.000003016 0.000028583 12 1 -0.000025486 0.000003026 0.000028596 13 1 -0.000011115 0.000002042 -0.000013894 14 1 -0.000011096 -0.000002060 -0.000013892 15 6 0.000079555 0.000003081 -0.000059972 16 6 0.000466901 -0.000014072 -0.000138315 17 6 0.000466890 0.000014183 -0.000138315 18 6 0.000079504 -0.000003038 -0.000059970 19 8 -0.000199328 -0.000000010 -0.000029544 20 1 0.000067491 0.000016128 0.000006078 21 1 0.000067492 -0.000016109 0.000006077 22 8 -0.000082368 -0.000035912 -0.000010267 23 8 -0.000082338 0.000035912 -0.000010270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466901 RMS 0.000108666 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: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.38912 # 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 -2.066339 -1.408914 0.507353 2 6 0 -1.283335 -0.760708 1.585540 3 6 0 -1.283645 0.761015 1.585339 4 6 0 -2.066733 1.408617 0.506849 5 6 0 -2.734636 0.723579 -0.434635 6 6 0 -2.734456 -0.724399 -0.434361 7 1 0 -2.068177 -2.510240 0.526045 8 1 0 -1.675026 -1.129590 2.573542 9 1 0 -1.675666 1.130003 2.573172 10 1 0 -2.068851 2.509949 0.525128 11 1 0 -3.309620 1.230443 -1.223574 12 1 0 -3.309352 -1.231705 -1.223079 13 1 0 -0.218123 -1.124650 1.509851 14 1 0 -0.218567 1.125365 1.509744 15 6 0 1.669254 -1.136680 -0.402153 16 6 0 1.158325 -0.674438 -1.731266 17 6 0 1.158177 0.674449 -1.731314 18 6 0 1.669001 1.136898 -0.402233 19 8 0 1.968893 0.000171 0.376061 20 1 0 0.853839 -1.380428 -2.504561 21 1 0 0.853535 1.380316 -2.504660 22 8 0 1.863369 2.222064 0.113087 23 8 0 1.863867 -2.221765 0.113243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481807 0.000000 3 C 2.546224 1.521724 0.000000 4 C 2.817531 2.546224 1.481807 0.000000 5 C 2.425178 2.896634 2.487382 1.342298 0.000000 6 C 1.342298 2.487382 2.896635 2.425178 1.447979 7 H 1.101486 2.190745 3.526854 3.918904 3.438700 8 H 2.121388 1.125008 2.168897 3.296536 3.688650 9 H 3.296413 2.168901 1.125009 2.121378 3.214576 10 H 3.918904 3.526855 2.190745 1.101486 2.134369 11 H 3.392353 3.995201 3.494985 2.137961 1.099973 12 H 2.137961 3.494985 3.995201 3.392352 2.185195 13 H 2.121723 1.128211 2.167204 3.292539 3.678290 14 H 3.292661 2.167198 1.128209 2.121731 3.205097 15 C 3.854343 3.579114 4.033731 4.611118 4.780780 16 C 3.993660 4.119508 4.361607 4.444016 4.334841 17 C 4.444044 4.361442 4.119487 3.993547 4.103386 18 C 4.610994 4.033416 3.579085 3.854344 4.423110 19 O 4.276196 3.552290 3.552498 4.276342 4.827394 20 H 4.195221 4.656232 5.087426 5.037569 4.646353 21 H 5.037627 5.087233 4.656089 4.194991 4.194196 22 O 5.364891 4.578952 3.769070 4.032672 4.866940 23 O 4.032687 3.769247 4.579397 5.365092 5.488301 6 7 8 9 10 6 C 0.000000 7 H 2.134369 0.000000 8 H 3.214662 2.500600 0.000000 9 H 3.688509 4.194778 2.259594 0.000000 10 H 3.438700 5.020188 4.194918 2.500665 0.000000 11 H 2.185195 4.312198 4.760225 4.134630 2.496919 12 H 1.099973 2.496919 4.134704 4.760054 4.312197 13 H 3.205011 2.512057 1.803893 2.887655 4.195853 14 H 3.678433 4.195990 2.887518 1.803895 2.511989 15 C 4.423084 4.088595 4.476496 5.017858 5.303883 16 C 4.103438 4.344644 5.173626 5.460375 5.064217 17 C 4.334911 5.064313 5.460163 5.173663 4.344455 18 C 4.780784 5.303755 5.017442 4.476593 4.088618 19 O 4.827347 4.756321 4.402661 4.403025 4.756530 20 H 4.194278 4.358810 5.678487 6.203550 5.732030 21 H 4.646466 5.732190 6.203337 5.678371 4.358443 22 O 5.488292 6.166221 5.459640 4.446278 3.964216 23 O 4.866883 3.964163 4.446311 5.460210 6.166444 11 12 13 14 15 11 H 0.000000 12 H 2.462148 0.000000 13 H 4.751360 4.127477 0.000000 14 H 4.127550 4.751531 2.250015 0.000000 15 C 5.573794 5.046728 2.686651 3.512273 0.000000 16 C 4.883529 4.530887 3.549949 3.954651 1.497082 17 C 4.530798 4.883701 3.954252 3.550099 2.303922 18 C 5.046782 5.573873 3.511681 2.686765 2.273578 19 O 5.651114 5.651073 2.708088 2.708557 1.409904 20 H 5.078579 4.358494 4.162935 4.852185 2.268135 21 H 4.358383 5.078851 4.851763 4.162913 3.379527 22 O 5.434132 6.361674 4.181394 2.736395 3.403574 23 O 6.361586 5.433983 2.736577 4.182108 1.216930 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 C 2.303922 1.497082 0.000000 19 O 2.356468 2.356468 1.409903 0.000000 20 H 1.090468 2.216541 3.379527 3.383398 0.000000 21 H 2.216541 1.090468 2.268135 3.383397 2.760744 22 O 3.505488 2.508829 1.216930 2.239889 4.566090 23 O 2.508829 3.505488 3.403573 2.239889 2.929318 21 22 23 21 H 0.000000 22 O 2.929318 0.000000 23 O 4.566090 4.443830 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949957 0.6198927 0.5313591 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 444.0289363058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.949100183125E-01 A.U. after 11 cycles Convg = 0.8848D-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 -0.000130595 0.000015601 0.000061468 2 6 0.000001867 -0.000007138 -0.000035985 3 6 0.000001942 0.000007055 -0.000035996 4 6 -0.000130485 -0.000015656 0.000061397 5 6 -0.000240501 0.000010735 0.000166497 6 6 -0.000240583 -0.000010749 0.000166529 7 1 -0.000010135 0.000001115 0.000005295 8 1 0.000014376 0.000002236 -0.000008972 9 1 0.000014383 -0.000002233 -0.000008969 10 1 -0.000010124 -0.000001120 0.000005285 11 1 -0.000023181 -0.000003045 0.000027472 12 1 -0.000023182 0.000003055 0.000027480 13 1 -0.000011121 0.000002027 -0.000012984 14 1 -0.000011104 -0.000002047 -0.000012986 15 6 0.000072844 0.000002778 -0.000057384 16 6 0.000439614 -0.000014224 -0.000121958 17 6 0.000439612 0.000014330 -0.000121961 18 6 0.000072822 -0.000002738 -0.000057385 19 8 -0.000191307 -0.000000010 -0.000037068 20 1 0.000064005 0.000016283 0.000008455 21 1 0.000064008 -0.000016264 0.000008453 22 8 -0.000081592 -0.000036533 -0.000013343 23 8 -0.000081564 0.000036543 -0.000013340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439614 RMS 0.000101961 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: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.65448 # 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 -2.072111 -1.408910 0.510402 2 6 0 -1.283046 -0.760708 1.584149 3 6 0 -1.283353 0.761012 1.583947 4 6 0 -2.072499 1.408611 0.509897 5 6 0 -2.745991 0.723576 -0.427596 6 6 0 -2.745814 -0.724398 -0.427319 7 1 0 -2.073645 -2.510233 0.528952 8 1 0 -1.669211 -1.129568 2.574336 9 1 0 -1.669847 1.129983 2.573966 10 1 0 -2.074310 2.509940 0.528031 11 1 0 -3.325451 1.230437 -1.213249 12 1 0 -3.325188 -1.231700 -1.212752 13 1 0 -0.218248 -1.124628 1.502601 14 1 0 -0.218687 1.125332 1.502492 15 6 0 1.672844 -1.136683 -0.404087 16 6 0 1.177566 -0.674436 -1.739110 17 6 0 1.177416 0.674451 -1.739159 18 6 0 1.672591 1.136904 -0.404168 19 8 0 1.963369 0.000171 0.377570 20 1 0 0.882300 -1.380440 -2.515967 21 1 0 0.881995 1.380334 -2.516066 22 8 0 1.860823 2.222059 0.113435 23 8 0 1.861322 -2.221760 0.113591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481797 0.000000 3 C 2.546213 1.521720 0.000000 4 C 2.817521 2.546213 1.481797 0.000000 5 C 2.425171 2.896623 2.487372 1.342295 0.000000 6 C 1.342295 2.487371 2.896624 2.425171 1.447975 7 H 1.101480 2.190736 3.526843 3.918891 3.438685 8 H 2.121364 1.125012 2.168882 3.296499 3.688522 9 H 3.296376 2.168886 1.125013 2.121354 3.214440 10 H 3.918891 3.526844 2.190736 1.101480 2.134355 11 H 3.392343 3.995187 3.494973 2.137958 1.099970 12 H 2.137958 3.494972 3.995187 3.392343 2.185188 13 H 2.121811 1.128221 2.167188 3.292569 3.678451 14 H 3.292691 2.167182 1.128219 2.121819 3.205295 15 C 3.864594 3.582140 4.036413 4.619684 4.794499 16 C 4.019970 4.135953 4.377139 4.467666 4.366784 17 C 4.467700 4.376977 4.135929 4.019850 4.137117 18 C 4.619567 4.036102 3.582108 3.864588 4.437933 19 O 4.276476 3.545980 3.546185 4.276616 4.832150 20 H 4.229452 4.678006 5.107364 5.066112 4.685368 21 H 5.066176 5.107174 4.677863 4.229218 4.237372 22 O 5.367447 4.576441 3.766020 4.036075 4.874515 23 O 4.036097 3.766199 4.576882 5.367643 5.495018 6 7 8 9 10 6 C 0.000000 7 H 2.134355 0.000000 8 H 3.214525 2.500680 0.000000 9 H 3.688381 4.194796 2.259551 0.000000 10 H 3.438685 5.020173 4.194936 2.500744 0.000000 11 H 2.185188 4.312180 4.760101 4.134503 2.496906 12 H 1.099970 2.496906 4.134577 4.759930 4.312180 13 H 3.205209 2.512049 1.803867 2.887600 4.195812 14 H 3.678593 4.195949 2.887464 1.803869 2.511981 15 C 4.437911 4.097973 4.476649 5.017984 5.311108 16 C 4.137173 4.368596 5.188170 5.474149 5.084768 17 C 4.366857 5.084874 5.473939 5.188204 4.368397 18 C 4.794505 5.310989 5.017571 4.476742 4.097985 19 O 4.832106 4.756314 4.392918 4.393277 4.756514 20 H 4.237458 4.391535 5.699503 6.222788 5.756954 21 H 4.685484 5.757123 6.222577 5.699386 4.391159 22 O 5.495009 6.168248 5.454409 4.439873 3.967371 23 O 4.874462 3.967330 4.439911 5.454977 6.168463 11 12 13 14 15 11 H 0.000000 12 H 2.462138 0.000000 13 H 4.751514 4.127672 0.000000 14 H 4.127746 4.751684 2.249961 0.000000 15 C 5.589361 5.063920 2.685486 3.511360 0.000000 16 C 4.917543 4.567536 3.558042 3.961903 1.497084 17 C 4.567441 4.917719 3.961511 3.558188 2.303925 18 C 5.063969 5.589444 3.510778 2.685594 2.273587 19 O 5.658257 5.658220 2.700059 2.700519 1.409904 20 H 5.120442 4.407204 4.174390 4.862004 2.268130 21 H 4.407086 5.120716 4.861590 4.174367 3.379537 22 O 5.444340 6.370395 4.177636 2.730687 3.403574 23 O 6.370305 5.444197 2.730871 4.178338 1.216925 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303925 1.497084 0.000000 19 O 2.356462 2.356462 1.409903 0.000000 20 H 1.090472 2.216552 3.379538 3.383393 0.000000 21 H 2.216552 1.090472 2.268130 3.383393 2.760774 22 O 3.505488 2.508832 1.216925 2.239882 4.566099 23 O 2.508832 3.505488 3.403573 2.239882 2.929314 21 22 23 21 H 0.000000 22 O 2.929314 0.000000 23 O 4.566099 4.443819 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0951266 0.6171282 0.5292974 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 443.7863768389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.949758029627E-01 A.U. after 11 cycles Convg = 0.8734D-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 -0.000121373 0.000015590 0.000057220 2 6 0.000001516 -0.000007098 -0.000034309 3 6 0.000001591 0.000007016 -0.000034324 4 6 -0.000121254 -0.000015647 0.000057152 5 6 -0.000222498 0.000010748 0.000157222 6 6 -0.000222557 -0.000010757 0.000157239 7 1 -0.000009386 0.000001117 0.000004939 8 1 0.000013588 0.000002221 -0.000009127 9 1 0.000013601 -0.000002222 -0.000009130 10 1 -0.000009370 -0.000001121 0.000004928 11 1 -0.000021041 -0.000003045 0.000026307 12 1 -0.000021048 0.000003053 0.000026315 13 1 -0.000011100 0.000001996 -0.000012033 14 1 -0.000011090 -0.000002019 -0.000012037 15 6 0.000066960 0.000002504 -0.000055174 16 6 0.000414172 -0.000014369 -0.000107002 17 6 0.000414157 0.000014470 -0.000107002 18 6 0.000066946 -0.000002460 -0.000055181 19 8 -0.000183071 -0.000000004 -0.000044260 20 1 0.000060717 0.000016427 0.000010648 21 1 0.000060719 -0.000016411 0.000010649 22 8 -0.000080100 -0.000037117 -0.000016522 23 8 -0.000080081 0.000037127 -0.000016519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414172 RMS 0.000095737 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: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 15.91983 # 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 -2.077836 -1.408907 0.513462 2 6 0 -1.282772 -0.760709 1.582762 3 6 0 -1.283075 0.761008 1.582559 4 6 0 -2.078218 1.408605 0.512953 5 6 0 -2.757249 0.723574 -0.420531 6 6 0 -2.757075 -0.724397 -0.420254 7 1 0 -2.079064 -2.510227 0.531863 8 1 0 -1.663439 -1.129544 2.575089 9 1 0 -1.664069 1.129962 2.574718 10 1 0 -2.079717 2.509932 0.530936 11 1 0 -3.341145 1.230432 -1.202891 12 1 0 -3.340887 -1.231695 -1.202391 13 1 0 -0.218420 -1.124610 1.495400 14 1 0 -0.218852 1.125303 1.495290 15 6 0 1.676396 -1.136687 -0.406041 16 6 0 1.196901 -0.674433 -1.746813 17 6 0 1.196752 0.674453 -1.746862 18 6 0 1.676142 1.136909 -0.406122 19 8 0 1.957752 0.000171 0.378957 20 1 0 0.910934 -1.380451 -2.527135 21 1 0 0.910629 1.380351 -2.527235 22 8 0 1.858165 2.222054 0.113707 23 8 0 1.858665 -2.221754 0.113864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481786 0.000000 3 C 2.546203 1.521717 0.000000 4 C 2.817512 2.546203 1.481786 0.000000 5 C 2.425164 2.896612 2.487361 1.342291 0.000000 6 C 1.342291 2.487360 2.896613 2.425164 1.447971 7 H 1.101474 2.190727 3.526832 3.918878 3.438671 8 H 2.121338 1.125016 2.168866 3.296460 3.688388 9 H 3.296337 2.168871 1.125017 2.121329 3.214298 10 H 3.918878 3.526833 2.190727 1.101474 2.134342 11 H 3.392334 3.995173 3.494960 2.137955 1.099967 12 H 2.137955 3.494960 3.995173 3.392333 2.185181 13 H 2.121898 1.128229 2.167174 3.292602 3.678618 14 H 3.292724 2.167168 1.128228 2.121906 3.205498 15 C 3.874770 3.585160 4.039089 4.628194 4.808117 16 C 4.046257 4.152384 4.392664 4.491325 4.398721 17 C 4.491366 4.392507 4.152358 4.046130 4.170814 18 C 4.628084 4.038785 3.585124 3.874756 4.452641 19 O 4.276630 3.539644 3.539844 4.276762 4.836707 20 H 4.263659 4.699753 5.127291 5.094703 4.724433 21 H 5.094773 5.127106 4.699609 4.263419 4.280523 22 O 5.369896 4.573892 3.762921 4.039333 4.881895 23 O 4.039361 3.763103 4.574327 5.370086 5.501563 6 7 8 9 10 6 C 0.000000 7 H 2.134342 0.000000 8 H 3.214383 2.500760 0.000000 9 H 3.688247 4.194813 2.259506 0.000000 10 H 3.438671 5.020159 4.194953 2.500825 0.000000 11 H 2.185181 4.312163 4.759970 4.134369 2.496893 12 H 1.099967 2.496894 4.134443 4.759800 4.312163 13 H 3.205413 2.512037 1.803838 2.887547 4.195773 14 H 3.678760 4.195910 2.887410 1.803841 2.511970 15 C 4.452623 4.107280 4.476794 5.018100 5.318283 16 C 4.170873 4.392545 5.202645 5.487862 5.105345 17 C 4.398797 5.105461 5.487655 5.202676 4.392333 18 C 4.808126 5.318175 5.017692 4.476881 4.107279 19 O 4.836666 4.756192 4.383182 4.383536 4.756380 20 H 4.280613 4.424246 5.720406 6.241933 5.781944 21 H 4.724551 5.782122 6.241723 5.720287 4.423859 22 O 5.501557 6.170179 5.449157 4.433439 3.970374 23 O 4.881846 3.970346 4.433483 5.449721 6.170385 11 12 13 14 15 11 H 0.000000 12 H 2.462127 0.000000 13 H 4.751674 4.127874 0.000000 14 H 4.127947 4.751845 2.249914 0.000000 15 C 5.604814 5.080977 2.684390 3.510501 0.000000 16 C 4.951588 4.604178 3.566194 3.969211 1.497085 17 C 4.604077 4.951768 3.968829 3.566335 2.303928 18 C 5.081019 5.604900 3.509932 2.684492 2.273596 19 O 5.665165 5.665133 2.692082 2.692532 1.409904 20 H 5.162413 4.455901 4.185891 4.871871 2.268126 21 H 4.455776 5.162691 4.871465 4.185866 3.379548 22 O 5.454317 6.378922 4.173901 2.725002 3.403574 23 O 6.378829 5.454180 2.725188 4.174590 1.216920 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303928 1.497085 0.000000 19 O 2.356456 2.356456 1.409903 0.000000 20 H 1.090477 2.216562 3.379548 3.383388 0.000000 21 H 2.216562 1.090477 2.268126 3.383388 2.760802 22 O 3.505488 2.508835 1.216920 2.239875 4.566107 23 O 2.508835 3.505487 3.403574 2.239876 2.929311 21 22 23 21 H 0.000000 22 O 2.929310 0.000000 23 O 4.566107 4.443808 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953182 0.6143968 0.5272438 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 443.5481709631 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.950373746449E-01 A.U. after 11 cycles Convg = 0.8475D-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 -0.000113110 0.000015437 0.000053539 2 6 0.000000446 -0.000007004 -0.000032089 3 6 0.000000526 0.000006917 -0.000032106 4 6 -0.000112995 -0.000015496 0.000053470 5 6 -0.000205699 0.000010655 0.000148262 6 6 -0.000205763 -0.000010660 0.000148276 7 1 -0.000008726 0.000001107 0.000004632 8 1 0.000012722 0.000002189 -0.000009141 9 1 0.000012737 -0.000002191 -0.000009145 10 1 -0.000008710 -0.000001112 0.000004622 11 1 -0.000019068 -0.000003014 0.000025097 12 1 -0.000019072 0.000003024 0.000025104 13 1 -0.000011043 0.000001952 -0.000011069 14 1 -0.000011033 -0.000001977 -0.000011074 15 6 0.000061808 0.000002239 -0.000053301 16 6 0.000390390 -0.000014505 -0.000093310 17 6 0.000390380 0.000014605 -0.000093311 18 6 0.000061802 -0.000002206 -0.000053304 19 8 -0.000174763 -0.000000001 -0.000051075 20 1 0.000057600 0.000016563 0.000012679 21 1 0.000057603 -0.000016546 0.000012678 22 8 -0.000078024 -0.000037660 -0.000019724 23 8 -0.000078008 0.000037683 -0.000019710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390390 RMS 0.000089958 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: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.18519 # 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 -2.083528 -1.408904 0.516542 2 6 0 -1.282551 -0.760709 1.581407 3 6 0 -1.282849 0.761005 1.581204 4 6 0 -2.083903 1.408599 0.516031 5 6 0 -2.768402 0.723572 -0.413450 6 6 0 -2.768231 -0.724396 -0.413171 7 1 0 -2.084449 -2.510221 0.534788 8 1 0 -1.657769 -1.129520 2.575821 9 1 0 -1.658391 1.129940 2.575450 10 1 0 -2.085091 2.509923 0.533857 11 1 0 -3.356674 1.230427 -1.192521 12 1 0 -3.356420 -1.231690 -1.192019 13 1 0 -0.218673 -1.124596 1.488298 14 1 0 -0.219097 1.125276 1.488185 15 6 0 1.679921 -1.136690 -0.408024 16 6 0 1.216338 -0.674430 -1.754379 17 6 0 1.216188 0.674455 -1.754428 18 6 0 1.679667 1.136915 -0.408105 19 8 0 1.952059 0.000171 0.380212 20 1 0 0.939744 -1.380461 -2.538068 21 1 0 0.939438 1.380368 -2.538167 22 8 0 1.855414 2.222050 0.113889 23 8 0 1.855915 -2.221748 0.114047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481776 0.000000 3 C 2.546192 1.521714 0.000000 4 C 2.817503 2.546192 1.481776 0.000000 5 C 2.425158 2.896601 2.487350 1.342288 0.000000 6 C 1.342288 2.487350 2.896602 2.425158 1.447967 7 H 1.101469 2.190718 3.526821 3.918866 3.438657 8 H 2.121310 1.125019 2.168850 3.296419 3.688251 9 H 3.296297 2.168855 1.125020 2.121301 3.214154 10 H 3.918866 3.526822 2.190718 1.101469 2.134328 11 H 3.392325 3.995159 3.494947 2.137953 1.099963 12 H 2.137953 3.494947 3.995159 3.392324 2.185174 13 H 2.121985 1.128236 2.167162 3.292638 3.678788 14 H 3.292759 2.167156 1.128235 2.121993 3.205703 15 C 3.884903 3.588236 4.041816 4.636675 4.821637 16 C 4.072548 4.168856 4.408233 4.515015 4.430648 17 C 4.515065 4.408082 4.168826 4.072413 4.204472 18 C 4.636572 4.041518 3.588197 3.884881 4.467236 19 O 4.276685 3.533342 3.533536 4.276810 4.841069 20 H 4.297862 4.721521 5.147251 5.123360 4.763538 21 H 5.123437 5.147071 4.721376 4.297617 4.323642 22 O 5.372263 4.571355 3.759835 4.042479 4.889089 23 O 4.042514 3.760019 4.571783 5.372446 5.507945 6 7 8 9 10 6 C 0.000000 7 H 2.134328 0.000000 8 H 3.214238 2.500842 0.000000 9 H 3.688111 4.194830 2.259460 0.000000 10 H 3.438657 5.020145 4.194969 2.500906 0.000000 11 H 2.185174 4.312146 4.759836 4.134231 2.496881 12 H 1.099963 2.496881 4.134305 4.759666 4.312146 13 H 3.205618 2.512023 1.803809 2.887494 4.195736 14 H 3.678930 4.195872 2.887358 1.803811 2.511956 15 C 4.467222 4.116548 4.477003 5.018273 5.325434 16 C 4.204536 4.416516 5.217109 5.501567 5.125970 17 C 4.430728 5.126098 5.501364 5.217136 4.416292 18 C 4.821649 5.325338 5.017870 4.477084 4.116534 19 O 4.841032 4.755982 4.373529 4.373877 4.756158 20 H 4.323735 4.456967 5.741246 6.261029 5.807017 21 H 4.763659 5.807206 6.260822 5.741125 4.456569 22 O 5.507942 6.172039 5.443949 4.427054 3.973264 23 O 4.889043 3.973249 4.427106 5.444507 6.172235 11 12 13 14 15 11 H 0.000000 12 H 2.462118 0.000000 13 H 4.751839 4.128077 0.000000 14 H 4.128151 4.752008 2.249872 0.000000 15 C 5.620140 5.097883 2.683439 3.509753 0.000000 16 C 4.985640 4.640787 3.574473 3.976636 1.497086 17 C 4.640680 4.985824 3.976265 3.574607 2.303931 18 C 5.097920 5.620230 3.509198 2.683534 2.273605 19 O 5.671830 5.671802 2.684219 2.684657 1.409904 20 H 5.204464 4.504555 4.197501 4.881838 2.268121 21 H 4.504423 5.204744 4.881443 4.197474 3.379557 22 O 5.464054 6.387248 4.170237 2.719411 3.403575 23 O 6.387152 5.463923 2.719600 4.170911 1.216915 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303931 1.497086 0.000000 19 O 2.356449 2.356448 1.409903 0.000000 20 H 1.090482 2.216572 3.379557 3.383383 0.000000 21 H 2.216572 1.090482 2.268121 3.383383 2.760829 22 O 3.505487 2.508838 1.216915 2.239869 4.566115 23 O 2.508837 3.505487 3.403575 2.239869 2.929308 21 22 23 21 H 0.000000 22 O 2.929308 0.000000 23 O 4.566115 4.443797 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955674 0.6116899 0.5251931 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 443.3132259413 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.950950165876E-01 A.U. after 11 cycles Convg = 0.8414D-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 -0.000105675 0.000015156 0.000050340 2 6 -0.000001106 -0.000006858 -0.000029492 3 6 -0.000001023 0.000006768 -0.000029512 4 6 -0.000105562 -0.000015216 0.000050277 5 6 -0.000190085 0.000010466 0.000139618 6 6 -0.000190151 -0.000010468 0.000139630 7 1 -0.000008138 0.000001088 0.000004363 8 1 0.000011812 0.000002139 -0.000009034 9 1 0.000011827 -0.000002142 -0.000009042 10 1 -0.000008123 -0.000001094 0.000004354 11 1 -0.000017254 -0.000002959 0.000023854 12 1 -0.000017259 0.000002968 0.000023861 13 1 -0.000010941 0.000001898 -0.000010116 14 1 -0.000010934 -0.000001923 -0.000010121 15 6 0.000057275 0.000002027 -0.000051672 16 6 0.000368123 -0.000014630 -0.000080752 17 6 0.000368119 0.000014725 -0.000080755 18 6 0.000057267 -0.000001985 -0.000051684 19 8 -0.000166481 0.000000001 -0.000057479 20 1 0.000054642 0.000016688 0.000014552 21 1 0.000054645 -0.000016672 0.000014552 22 8 -0.000075490 -0.000038150 -0.000022877 23 8 -0.000075488 0.000038171 -0.000022863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368123 RMS 0.000084590 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: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.45054 # 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 -2.089201 -1.408901 0.519652 2 6 0 -1.282414 -0.760710 1.580110 3 6 0 -1.282708 0.761001 1.579905 4 6 0 -2.089569 1.408594 0.519138 5 6 0 -2.779441 0.723569 -0.406360 6 6 0 -2.779274 -0.724395 -0.406079 7 1 0 -2.089819 -2.510216 0.537741 8 1 0 -1.652248 -1.129495 2.576553 9 1 0 -1.652863 1.129917 2.576181 10 1 0 -2.090449 2.509915 0.536805 11 1 0 -3.372014 1.230423 -1.182161 12 1 0 -3.371766 -1.231685 -1.181656 13 1 0 -0.219037 -1.124584 1.481335 14 1 0 -0.219453 1.125251 1.481219 15 6 0 1.683432 -1.136694 -0.410043 16 6 0 1.235880 -0.674428 -1.761811 17 6 0 1.235730 0.674458 -1.761859 18 6 0 1.683177 1.136921 -0.410125 19 8 0 1.946300 0.000172 0.381325 20 1 0 0.968731 -1.380470 -2.548765 21 1 0 0.968424 1.380384 -2.548865 22 8 0 1.852585 2.222045 0.113972 23 8 0 1.853086 -2.221742 0.114130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481765 0.000000 3 C 2.546182 1.521711 0.000000 4 C 2.817495 2.546182 1.481765 0.000000 5 C 2.425151 2.896591 2.487340 1.342285 0.000000 6 C 1.342285 2.487339 2.896592 2.425151 1.447964 7 H 1.101464 2.190709 3.526811 3.918854 3.438644 8 H 2.121282 1.125023 2.168834 3.296377 3.688114 9 H 3.296255 2.168838 1.125024 2.121273 3.214008 10 H 3.918854 3.526811 2.190709 1.101464 2.134315 11 H 3.392316 3.995145 3.494935 2.137950 1.099960 12 H 2.137950 3.494934 3.995145 3.392315 2.185167 13 H 2.122071 1.128243 2.167151 3.292674 3.678958 14 H 3.292794 2.167145 1.128242 2.122079 3.205907 15 C 3.895021 3.591423 4.044641 4.645148 4.835062 16 C 4.098863 4.185413 4.423890 4.538757 4.462560 17 C 4.538815 4.423745 4.185380 4.098722 4.238088 18 C 4.645054 4.044350 3.591380 3.894990 4.481722 19 O 4.276667 3.527126 3.527314 4.276784 4.845243 20 H 4.332082 4.743349 5.167281 5.152097 4.802674 21 H 5.152181 5.167107 4.743203 4.331831 4.366718 22 O 5.374571 4.568874 3.756817 4.045546 4.896104 23 O 4.045588 3.757003 4.569294 5.374746 5.514170 6 7 8 9 10 6 C 0.000000 7 H 2.134315 0.000000 8 H 3.214092 2.500923 0.000000 9 H 3.687974 4.194846 2.259412 0.000000 10 H 3.438644 5.020131 4.194985 2.500986 0.000000 11 H 2.185167 4.312130 4.759700 4.134092 2.496869 12 H 1.099960 2.496869 4.134166 4.759531 4.312129 13 H 3.205822 2.512005 1.803779 2.887442 4.195701 14 H 3.679099 4.195836 2.887306 1.803782 2.511939 15 C 4.481713 4.125807 4.477339 5.018557 5.332584 16 C 4.238156 4.440532 5.231612 5.515312 5.146663 17 C 4.462643 5.146803 5.515114 5.231635 4.440296 18 C 4.835078 5.332500 5.018161 4.477414 4.125778 19 O 4.845209 4.755709 4.364025 4.364365 4.755873 20 H 4.366815 4.489718 5.762065 6.280117 5.832188 21 H 4.802797 5.832388 6.279914 5.761942 4.489310 22 O 5.514170 6.173850 5.438840 4.420790 3.976075 23 O 4.896062 3.976074 4.420847 5.439392 6.174034 11 12 13 14 15 11 H 0.000000 12 H 2.462108 0.000000 13 H 4.752003 4.128280 0.000000 14 H 4.128353 4.752172 2.249835 0.000000 15 C 5.635330 5.114630 2.682694 3.509165 0.000000 16 C 5.019675 4.677341 3.582934 3.984229 1.497086 17 C 4.677227 5.019864 3.983868 3.583061 2.303934 18 C 5.114660 5.635424 3.508624 2.682782 2.273614 19 O 5.678245 5.678222 2.676524 2.676948 1.409903 20 H 5.246564 4.553135 4.209272 4.891951 2.268117 21 H 4.552996 5.246848 4.891568 4.209242 3.379567 22 O 5.473546 6.395369 4.166680 2.713975 3.403576 23 O 6.395270 5.473423 2.714166 4.167338 1.216910 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303934 1.497086 0.000000 19 O 2.356441 2.356440 1.409903 0.000000 20 H 1.090487 2.216582 3.379567 3.383377 0.000000 21 H 2.216582 1.090487 2.268117 3.383377 2.760854 22 O 3.505487 2.508840 1.216910 2.239862 4.566123 23 O 2.508840 3.505487 3.403575 2.239862 2.929305 21 22 23 21 H 0.000000 22 O 2.929305 0.000000 23 O 4.566123 4.443786 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958712 0.6090003 0.5231411 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 443.0806031605 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.951489923995E-01 A.U. after 11 cycles Convg = 0.9194D-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 -0.000098929 0.000014766 0.000047525 2 6 -0.000002910 -0.000006675 -0.000026691 3 6 -0.000002827 0.000006581 -0.000026708 4 6 -0.000098821 -0.000014826 0.000047466 5 6 -0.000175617 0.000010203 0.000131315 6 6 -0.000175684 -0.000010203 0.000131325 7 1 -0.000007611 0.000001061 0.000004127 8 1 0.000010886 0.000002078 -0.000008838 9 1 0.000010903 -0.000002082 -0.000008845 10 1 -0.000007596 -0.000001067 0.000004118 11 1 -0.000015603 -0.000002883 0.000022597 12 1 -0.000015608 0.000002894 0.000022603 13 1 -0.000010796 0.000001837 -0.000009191 14 1 -0.000010788 -0.000001862 -0.000009197 15 6 0.000053232 0.000001830 -0.000050251 16 6 0.000347240 -0.000014744 -0.000069213 17 6 0.000347226 0.000014836 -0.000069217 18 6 0.000053232 -0.000001792 -0.000050259 19 8 -0.000158318 0.000000004 -0.000063449 20 1 0.000051832 0.000016803 0.000016286 21 1 0.000051836 -0.000016789 0.000016286 22 8 -0.000072636 -0.000038595 -0.000025905 23 8 -0.000072641 0.000038625 -0.000025883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347240 RMS 0.000079604 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: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.71590 # 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 -2.094866 -1.408898 0.522799 2 6 0 -1.282386 -0.760712 1.578890 3 6 0 -1.282675 0.760996 1.578684 4 6 0 -2.095227 1.408588 0.522283 5 6 0 -2.790363 0.723567 -0.399266 6 6 0 -2.790200 -0.724394 -0.398984 7 1 0 -2.095186 -2.510211 0.540729 8 1 0 -1.646913 -1.129471 2.577300 9 1 0 -1.647520 1.129893 2.576928 10 1 0 -2.095803 2.509907 0.539789 11 1 0 -3.387150 1.230418 -1.171826 12 1 0 -3.386908 -1.231680 -1.171320 13 1 0 -0.219532 -1.124575 1.474543 14 1 0 -0.219939 1.125227 1.474424 15 6 0 1.686935 -1.136697 -0.412105 16 6 0 1.255529 -0.674425 -1.769110 17 6 0 1.255379 0.674460 -1.769159 18 6 0 1.686680 1.136927 -0.412187 19 8 0 1.940485 0.000172 0.382291 20 1 0 0.997892 -1.380479 -2.559225 21 1 0 0.997585 1.380399 -2.559326 22 8 0 1.849691 2.222040 0.113945 23 8 0 1.850192 -2.221735 0.114105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481755 0.000000 3 C 2.546171 1.521708 0.000000 4 C 2.817486 2.546171 1.481755 0.000000 5 C 2.425145 2.896581 2.487330 1.342282 0.000000 6 C 1.342282 2.487329 2.896581 2.425145 1.447961 7 H 1.101458 2.190700 3.526800 3.918842 3.438631 8 H 2.121254 1.125027 2.168818 3.296335 3.687977 9 H 3.296214 2.168822 1.125028 2.121245 3.213864 10 H 3.918842 3.526801 2.190700 1.101458 2.134302 11 H 3.392307 3.995131 3.494922 2.137947 1.099956 12 H 2.137947 3.494922 3.995131 3.392307 2.185160 13 H 2.122153 1.128249 2.167141 3.292711 3.679125 14 H 3.292830 2.167135 1.128247 2.122161 3.206107 15 C 3.905145 3.594760 4.047600 4.653633 4.848396 16 C 4.125220 4.202090 4.439666 4.562564 4.494452 17 C 4.562630 4.439527 4.202054 4.125070 4.271656 18 C 4.653548 4.047317 3.594713 3.905106 4.496104 19 O 4.276596 3.521036 3.521217 4.276704 4.849232 20 H 4.366329 4.765268 5.187407 5.180923 4.841829 21 H 5.181016 5.187240 4.765120 4.366073 4.409744 22 O 5.376839 4.566485 3.753908 4.048558 4.902949 23 O 4.048607 3.754096 4.566896 5.377005 5.520245 6 7 8 9 10 6 C 0.000000 7 H 2.134302 0.000000 8 H 3.213948 2.501003 0.000000 9 H 3.687838 4.194862 2.259364 0.000000 10 H 3.438630 5.020118 4.195000 2.501066 0.000000 11 H 2.185160 4.312113 4.759565 4.133955 2.496857 12 H 1.099956 2.496857 4.134027 4.759397 4.312113 13 H 3.206023 2.511986 1.803750 2.887391 4.195667 14 H 3.679265 4.195801 2.887257 1.803752 2.511921 15 C 4.496098 4.135078 4.477850 5.018998 5.339750 16 C 4.271728 4.464611 5.246190 5.529132 5.167438 17 C 4.494538 5.167591 5.528939 5.246209 4.464362 18 C 4.848416 5.339679 5.018609 4.477918 4.135035 19 O 4.849202 4.755393 4.354719 4.355052 4.755543 20 H 4.409844 4.522515 5.782896 6.299225 5.857469 21 H 4.841956 5.857680 6.299027 5.782770 4.522096 22 O 5.520249 6.175629 5.433874 4.414698 3.978836 23 O 4.902910 3.978849 4.414761 5.434418 6.175801 11 12 13 14 15 11 H 0.000000 12 H 2.462098 0.000000 13 H 4.752165 4.128478 0.000000 14 H 4.128551 4.752332 2.249802 0.000000 15 C 5.650376 5.131209 2.682201 3.508770 0.000000 16 C 5.053676 4.713821 3.591618 3.992025 1.497086 17 C 4.713700 5.053871 3.991678 3.591738 2.303937 18 C 5.131233 5.650476 3.508245 2.682282 2.273624 19 O 5.684407 5.684389 2.669034 2.669445 1.409903 20 H 5.288691 4.601618 4.221243 4.902245 2.268112 21 H 4.601473 5.288979 4.901874 4.221210 3.379576 22 O 5.482794 6.403285 4.163261 2.708740 3.403576 23 O 6.403182 5.482677 2.708932 4.163901 1.216905 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303937 1.497086 0.000000 19 O 2.356432 2.356432 1.409902 0.000000 20 H 1.090491 2.216592 3.379576 3.383371 0.000000 21 H 2.216592 1.090491 2.268112 3.383370 2.760878 22 O 3.505486 2.508842 1.216905 2.239854 4.566130 23 O 2.508842 3.505486 3.403576 2.239855 2.929304 21 22 23 21 H 0.000000 22 O 2.929304 0.000000 23 O 4.566130 4.443775 0.000000 Symmetry turned off 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 0.6063224 0.5210845 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 442.8495652743 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.951995483657E-01 A.U. after 11 cycles Convg = 0.8763D-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 -0.000092756 0.000014298 0.000045012 2 6 -0.000004779 -0.000006467 -0.000023846 3 6 -0.000004700 0.000006370 -0.000023862 4 6 -0.000092651 -0.000014359 0.000044960 5 6 -0.000162252 0.000009877 0.000123377 6 6 -0.000162319 -0.000009873 0.000123386 7 1 -0.000007137 0.000001028 0.000003915 8 1 0.000009978 0.000002008 -0.000008575 9 1 0.000009994 -0.000002014 -0.000008583 10 1 -0.000007122 -0.000001033 0.000003906 11 1 -0.000014106 -0.000002791 0.000021349 12 1 -0.000014111 0.000002801 0.000021355 13 1 -0.000010608 0.000001771 -0.000008311 14 1 -0.000010602 -0.000001796 -0.000008315 15 6 0.000049602 0.000001675 -0.000048954 16 6 0.000327598 -0.000014849 -0.000058582 17 6 0.000327596 0.000014937 -0.000058590 18 6 0.000049605 -0.000001641 -0.000048958 19 8 -0.000150365 0.000000009 -0.000068975 20 1 0.000049160 0.000016908 0.000017889 21 1 0.000049162 -0.000016895 0.000017888 22 8 -0.000069588 -0.000038983 -0.000028757 23 8 -0.000069601 0.000039020 -0.000028727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327598 RMS 0.000074975 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: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 16.98125 # 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 -2.100530 -1.408896 0.525988 2 6 0 -1.282483 -0.760713 1.577761 3 6 0 -1.282767 0.760992 1.577553 4 6 0 -2.100884 1.408582 0.525470 5 6 0 -2.801165 0.723565 -0.392174 6 6 0 -2.801005 -0.724392 -0.391891 7 1 0 -2.100559 -2.510205 0.543759 8 1 0 -1.641788 -1.129447 2.578075 9 1 0 -1.642387 1.129870 2.577702 10 1 0 -2.101163 2.509898 0.542815 11 1 0 -3.402072 1.230414 -1.161531 12 1 0 -3.401835 -1.231675 -1.161022 13 1 0 -0.220171 -1.124567 1.467943 14 1 0 -0.220570 1.125204 1.467821 15 6 0 1.690437 -1.136700 -0.414213 16 6 0 1.275285 -0.674423 -1.776276 17 6 0 1.275135 0.674463 -1.776325 18 6 0 1.690182 1.136933 -0.414296 19 8 0 1.934621 0.000173 0.383105 20 1 0 1.027223 -1.380487 -2.569446 21 1 0 1.026917 1.380414 -2.569548 22 8 0 1.846744 2.222035 0.113802 23 8 0 1.847245 -2.221728 0.113964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481744 0.000000 3 C 2.546161 1.521705 0.000000 4 C 2.817477 2.546161 1.481745 0.000000 5 C 2.425139 2.896571 2.487320 1.342279 0.000000 6 C 1.342279 2.487319 2.896571 2.425139 1.447958 7 H 1.101453 2.190692 3.526790 3.918830 3.438618 8 H 2.121225 1.125030 2.168801 3.296293 3.687843 9 H 3.296173 2.168806 1.125031 2.121216 3.213723 10 H 3.918830 3.526791 2.190692 1.101453 2.134290 11 H 3.392298 3.995118 3.494910 2.137945 1.099952 12 H 2.137944 3.494909 3.995118 3.392298 2.185153 13 H 2.122233 1.128254 2.167131 3.292746 3.679288 14 H 3.292865 2.167125 1.128252 2.122241 3.206301 15 C 3.915290 3.598274 4.050717 4.662143 4.861642 16 C 4.151626 4.218908 4.455583 4.586443 4.526318 17 C 4.586518 4.455450 4.218869 4.151469 4.305173 18 C 4.662068 4.050443 3.598225 3.915244 4.510384 19 O 4.276487 3.515098 3.515273 4.276586 4.853043 20 H 4.400610 4.787295 5.207648 5.209843 4.880995 21 H 5.209944 5.207487 4.787146 4.400348 4.452709 22 O 5.379082 4.564211 3.751140 4.051536 4.909632 23 O 4.051591 3.751328 4.564612 5.379238 5.526178 6 7 8 9 10 6 C 0.000000 7 H 2.134290 0.000000 8 H 3.213806 2.501081 0.000000 9 H 3.687705 4.194877 2.259317 0.000000 10 H 3.438618 5.020104 4.195014 2.501144 0.000000 11 H 2.185153 4.312097 4.759432 4.133820 2.496846 12 H 1.099952 2.496846 4.133892 4.759266 4.312097 13 H 3.206217 2.511966 1.803722 2.887343 4.195633 14 H 3.679427 4.195766 2.887209 1.803724 2.511900 15 C 4.510382 4.144379 4.478567 5.019623 5.346944 16 C 4.305248 4.488762 5.260868 5.543051 5.188303 17 C 4.526409 5.188470 5.542864 5.260883 4.488499 18 C 4.861666 5.346888 5.019242 4.478630 4.144321 19 O 4.853017 4.755049 4.345647 4.345971 4.755185 20 H 4.452813 4.555363 5.803759 6.318374 5.882863 21 H 4.881126 5.883086 6.318181 5.803632 4.554934 22 O 5.526186 6.177391 5.429082 4.408817 3.981569 23 O 4.909596 3.981595 4.408886 5.429618 6.177550 11 12 13 14 15 11 H 0.000000 12 H 2.462089 0.000000 13 H 4.752322 4.128670 0.000000 14 H 4.128742 4.752488 2.249771 0.000000 15 C 5.665276 5.147618 2.681992 3.508592 0.000000 16 C 5.087630 4.750212 3.600552 4.000051 1.497086 17 C 4.750086 5.087829 3.999716 3.600666 2.303940 18 C 5.147635 5.665381 3.508084 2.682066 2.273633 19 O 5.690315 5.690303 2.661775 2.662172 1.409902 20 H 5.330824 4.649985 4.233439 4.912740 2.268108 21 H 4.649833 5.331116 4.912382 4.233404 3.379584 22 O 5.491799 6.410996 4.159997 2.703737 3.403576 23 O 6.410889 5.491688 2.703929 4.160619 1.216900 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303940 1.497086 0.000000 19 O 2.356423 2.356423 1.409901 0.000000 20 H 1.090496 2.216601 3.379584 3.383364 0.000000 21 H 2.216601 1.090496 2.268108 3.383364 2.760901 22 O 3.505486 2.508844 1.216900 2.239847 4.566137 23 O 2.508844 3.505485 3.403576 2.239847 2.929303 21 22 23 21 H 0.000000 22 O 2.929302 0.000000 23 O 4.566136 4.443763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0966365 0.6036526 0.5190210 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 442.6195925001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.952469148910E-01 A.U. after 11 cycles Convg = 0.9134D-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=9.46D-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 -0.000087072 0.000013784 0.000042724 2 6 -0.000006560 -0.000006241 -0.000021081 3 6 -0.000006486 0.000006140 -0.000021093 4 6 -0.000086966 -0.000013845 0.000042673 5 6 -0.000149935 0.000009520 0.000115837 6 6 -0.000149998 -0.000009515 0.000115841 7 1 -0.000006700 0.000000991 0.000003721 8 1 0.000009112 0.000001933 -0.000008275 9 1 0.000009127 -0.000001940 -0.000008282 10 1 -0.000006685 -0.000000997 0.000003713 11 1 -0.000012749 -0.000002689 0.000020130 12 1 -0.000012753 0.000002701 0.000020135 13 1 -0.000010389 0.000001703 -0.000007491 14 1 -0.000010382 -0.000001727 -0.000007494 15 6 0.000046304 0.000001552 -0.000047760 16 6 0.000309114 -0.000014942 -0.000048771 17 6 0.000309099 0.000015025 -0.000048777 18 6 0.000046310 -0.000001514 -0.000047778 19 8 -0.000142688 0.000000012 -0.000074015 20 1 0.000046612 0.000017003 0.000019372 21 1 0.000046616 -0.000016992 0.000019373 22 8 -0.000066455 -0.000039331 -0.000031365 23 8 -0.000066476 0.000039371 -0.000031336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309114 RMS 0.000070680 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: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.24661 # 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 -2.106199 -1.408893 0.529222 2 6 0 -1.282712 -0.760716 1.576730 3 6 0 -1.282991 0.760987 1.576521 4 6 0 -2.106544 1.408575 0.528701 5 6 0 -2.811847 0.723563 -0.385088 6 6 0 -2.811691 -0.724391 -0.384804 7 1 0 -2.105946 -2.510200 0.546834 8 1 0 -1.636886 -1.129424 2.578885 9 1 0 -1.637478 1.129846 2.578512 10 1 0 -2.106535 2.509890 0.545886 11 1 0 -3.416774 1.230410 -1.151285 12 1 0 -3.416544 -1.231669 -1.150773 13 1 0 -0.220961 -1.124560 1.461545 14 1 0 -0.221352 1.125182 1.461422 15 6 0 1.693941 -1.136703 -0.416369 16 6 0 1.295146 -0.674421 -1.783308 17 6 0 1.294996 0.674466 -1.783358 18 6 0 1.693686 1.136939 -0.416453 19 8 0 1.928714 0.000174 0.383763 20 1 0 1.056720 -1.380495 -2.579425 21 1 0 1.056414 1.380428 -2.579528 22 8 0 1.843752 2.222029 0.113540 23 8 0 1.844252 -2.221721 0.113704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481734 0.000000 3 C 2.546151 1.521703 0.000000 4 C 2.817468 2.546151 1.481735 0.000000 5 C 2.425133 2.896561 2.487310 1.342276 0.000000 6 C 1.342276 2.487310 2.896562 2.425133 1.447955 7 H 1.101448 2.190683 3.526780 3.918818 3.438605 8 H 2.121197 1.125034 2.168786 3.296252 3.687714 9 H 3.296132 2.168790 1.125035 2.121188 3.213586 10 H 3.918818 3.526781 2.190683 1.101448 2.134277 11 H 3.392290 3.995105 3.494898 2.137942 1.099949 12 H 2.137942 3.494897 3.995105 3.392289 2.185147 13 H 2.122309 1.128258 2.167122 3.292780 3.679444 14 H 3.292898 2.167116 1.128257 2.122317 3.206487 15 C 3.925467 3.601981 4.054006 4.670684 4.874802 16 C 4.178085 4.235877 4.471648 4.610397 4.558154 17 C 4.610481 4.471522 4.235834 4.177920 4.338632 18 C 4.670620 4.053741 3.601929 3.925412 4.524566 19 O 4.276348 3.509328 3.509495 4.276437 4.856680 20 H 4.434924 4.809438 5.228010 5.238855 4.920161 21 H 5.238965 5.227856 4.809289 4.434657 4.495606 22 O 5.381310 4.562068 3.748530 4.054492 4.916160 23 O 4.054554 3.748717 4.562458 5.381455 5.531975 6 7 8 9 10 6 C 0.000000 7 H 2.134277 0.000000 8 H 3.213670 2.501158 0.000000 9 H 3.687576 4.194892 2.259271 0.000000 10 H 3.438605 5.020090 4.195028 2.501220 0.000000 11 H 2.185147 4.312081 4.759305 4.133690 2.496834 12 H 1.099949 2.496834 4.133762 4.759139 4.312081 13 H 3.206404 2.511944 1.803695 2.887297 4.195599 14 H 3.679583 4.195732 2.887163 1.803697 2.511879 15 C 4.524568 4.153720 4.479510 5.020449 5.354175 16 C 4.338712 4.512989 5.275658 5.557079 5.209262 17 C 4.558249 5.209443 5.556898 5.275669 4.512712 18 C 4.874831 5.354134 5.020076 4.479567 4.153646 19 O 4.856658 4.754687 4.336826 4.337143 4.754807 20 H 4.495714 4.588266 5.824665 6.337573 5.908371 21 H 4.920296 5.908607 6.337385 5.824536 4.587825 22 O 5.531988 6.179146 5.424482 4.403170 3.984288 23 O 4.916127 3.984329 4.403243 5.425008 6.179290 11 12 13 14 15 11 H 0.000000 12 H 2.462079 0.000000 13 H 4.752472 4.128854 0.000000 14 H 4.128926 4.752637 2.249742 0.000000 15 C 5.680029 5.163857 2.682081 3.508642 0.000000 16 C 5.121525 4.786507 3.609748 4.008317 1.497085 17 C 4.786373 5.121730 4.007994 3.609855 2.303942 18 C 5.163867 5.680139 3.508152 2.682149 2.273642 19 O 5.695972 5.695965 2.654759 2.655141 1.409900 20 H 5.372947 4.698222 4.245870 4.923447 2.268104 21 H 4.698062 5.373243 4.923101 4.245834 3.379592 22 O 5.500565 6.418507 4.156900 2.698983 3.403576 23 O 6.418395 5.500461 2.699174 4.157501 1.216895 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303942 1.497085 0.000000 19 O 2.356413 2.356413 1.409900 0.000000 20 H 1.090500 2.216610 3.379593 3.383357 0.000000 21 H 2.216610 1.090500 2.268104 3.383356 2.760923 22 O 3.505485 2.508846 1.216895 2.239839 4.566143 23 O 2.508846 3.505484 3.403576 2.239839 2.929302 21 22 23 21 H 0.000000 22 O 2.929302 0.000000 23 O 4.566143 4.443750 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970969 0.6009886 0.5169495 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 442.3903768724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.952913073230E-01 A.U. after 11 cycles Convg = 0.8773D-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 -0.000081790 0.000013246 0.000040605 2 6 -0.000008149 -0.000006013 -0.000018499 3 6 -0.000008081 0.000005908 -0.000018505 4 6 -0.000081689 -0.000013308 0.000040558 5 6 -0.000138596 0.000009135 0.000108705 6 6 -0.000138666 -0.000009128 0.000108709 7 1 -0.000006297 0.000000953 0.000003542 8 1 0.000008303 0.000001857 -0.000007964 9 1 0.000008318 -0.000001865 -0.000007969 10 1 -0.000006281 -0.000000958 0.000003533 11 1 -0.000011524 -0.000002584 0.000018959 12 1 -0.000011529 0.000002596 0.000018966 13 1 -0.000010147 0.000001636 -0.000006734 14 1 -0.000010139 -0.000001658 -0.000006738 15 6 0.000043280 0.000001453 -0.000046607 16 6 0.000291672 -0.000015022 -0.000039690 17 6 0.000291674 0.000015102 -0.000039703 18 6 0.000043287 -0.000001418 -0.000046621 19 8 -0.000135334 0.000000014 -0.000078609 20 1 0.000044184 0.000017090 0.000020747 21 1 0.000044188 -0.000017080 0.000020747 22 8 -0.000063327 -0.000039630 -0.000033735 23 8 -0.000063357 0.000039676 -0.000033698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291674 RMS 0.000066697 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: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.51196 # 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 -2.111875 -1.408890 0.532501 2 6 0 -1.283075 -0.760718 1.575799 3 6 0 -1.283349 0.760982 1.575589 4 6 0 -2.112211 1.408569 0.531977 5 6 0 -2.822410 0.723561 -0.378012 6 6 0 -2.822258 -0.724390 -0.377726 7 1 0 -2.111348 -2.510195 0.549956 8 1 0 -1.632207 -1.129403 2.579734 9 1 0 -1.632791 1.129823 2.579361 10 1 0 -2.111922 2.509881 0.549004 11 1 0 -3.431259 1.230406 -1.141091 12 1 0 -3.431036 -1.231664 -1.140577 13 1 0 -0.221900 -1.124554 1.455351 14 1 0 -0.222283 1.125160 1.455226 15 6 0 1.697448 -1.136706 -0.418573 16 6 0 1.315108 -0.674418 -1.790202 17 6 0 1.314958 0.674469 -1.790253 18 6 0 1.697194 1.136945 -0.418658 19 8 0 1.922765 0.000175 0.384265 20 1 0 1.086375 -1.380502 -2.589156 21 1 0 1.086069 1.380441 -2.589260 22 8 0 1.840719 2.222024 0.113156 23 8 0 1.841217 -2.221713 0.113322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481724 0.000000 3 C 2.546142 1.521701 0.000000 4 C 2.817460 2.546142 1.481725 0.000000 5 C 2.425128 2.896552 2.487301 1.342274 0.000000 6 C 1.342274 2.487301 2.896553 2.425128 1.447952 7 H 1.101443 2.190675 3.526770 3.918806 3.438592 8 H 2.121170 1.125037 2.168770 3.296212 3.687590 9 H 3.296092 2.168775 1.125038 2.121161 3.213455 10 H 3.918806 3.526771 2.190675 1.101443 2.134265 11 H 3.392281 3.995092 3.494886 2.137940 1.099945 12 H 2.137940 3.494886 3.995092 3.392281 2.185140 13 H 2.122381 1.128262 2.167113 3.292812 3.679592 14 H 3.292930 2.167107 1.128261 2.122389 3.206665 15 C 3.935678 3.605884 4.057468 4.679260 4.887878 16 C 4.204593 4.252995 4.487862 4.634422 4.589954 17 C 4.634518 4.487743 4.252949 4.204420 4.372030 18 C 4.679208 4.057214 3.605829 3.935614 4.538652 19 O 4.276185 3.503729 3.503890 4.276263 4.860148 20 H 4.469267 4.831694 5.248490 5.267955 4.959318 21 H 5.268074 5.248345 4.831546 4.468995 4.538427 22 O 5.383529 4.560061 3.746084 4.057435 4.922540 23 O 4.057502 3.746270 4.560439 5.383662 5.537641 6 7 8 9 10 6 C 0.000000 7 H 2.134265 0.000000 8 H 3.213539 2.501232 0.000000 9 H 3.687452 4.194905 2.259226 0.000000 10 H 3.438592 5.020076 4.195042 2.501295 0.000000 11 H 2.185140 4.312065 4.759183 4.133566 2.496823 12 H 1.099945 2.496823 4.133638 4.759017 4.312065 13 H 3.206581 2.511922 1.803671 2.887253 4.195565 14 H 3.679731 4.195698 2.887119 1.803673 2.511857 15 C 4.538658 4.163105 4.480681 5.021479 5.361445 16 C 4.372114 4.537292 5.290560 5.571219 5.230313 17 C 4.590054 5.230510 5.571044 5.290567 4.537000 18 C 4.887913 5.361421 5.021116 4.480733 4.163014 19 O 4.860131 4.754311 4.328263 4.328571 4.754414 20 H 4.538537 4.621219 5.845611 6.356820 5.933989 21 H 4.959458 5.934240 6.356638 5.845482 4.620766 22 O 5.537660 6.180899 5.420081 4.397765 3.987003 23 O 4.922510 3.987059 4.397841 5.420597 6.181027 11 12 13 14 15 11 H 0.000000 12 H 2.462070 0.000000 13 H 4.752613 4.129028 0.000000 14 H 4.129100 4.752779 2.249714 0.000000 15 C 5.694637 5.179928 2.682468 3.508920 0.000000 16 C 5.155356 4.822698 3.619203 4.016821 1.497085 17 C 4.822557 5.155568 4.016511 3.619305 2.303945 18 C 5.179930 5.694754 3.508448 2.682531 2.273651 19 O 5.701382 5.701382 2.647986 2.648354 1.409899 20 H 5.415049 4.746319 4.258536 4.934364 2.268100 21 H 4.746152 5.415350 4.934031 4.258500 3.379600 22 O 5.509101 6.425823 4.153970 2.694483 3.403576 23 O 6.425705 5.509004 2.694671 4.154551 1.216890 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303945 1.497085 0.000000 19 O 2.356402 2.356402 1.409898 0.000000 20 H 1.090504 2.216619 3.379601 3.383349 0.000000 21 H 2.216619 1.090504 2.268100 3.383349 2.760943 22 O 3.505484 2.508848 1.216890 2.239831 4.566149 23 O 2.508848 3.505484 3.403575 2.239831 2.929302 21 22 23 21 H 0.000000 22 O 2.929302 0.000000 23 O 4.566149 4.443736 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0976098 0.5983299 0.5148696 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 442.1617938800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.953329264726E-01 A.U. after 11 cycles Convg = 0.8934D-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 -0.000076862 0.000012715 0.000038604 2 6 -0.000009493 -0.000005794 -0.000016159 3 6 -0.000009426 0.000005685 -0.000016163 4 6 -0.000076764 -0.000012777 0.000038557 5 6 -0.000128177 0.000008759 0.000102009 6 6 -0.000128248 -0.000008750 0.000102014 7 1 -0.000005923 0.000000914 0.000003372 8 1 0.000007568 0.000001785 -0.000007655 9 1 0.000007579 -0.000001793 -0.000007659 10 1 -0.000005910 -0.000000920 0.000003365 11 1 -0.000010413 -0.000002479 0.000017848 12 1 -0.000010416 0.000002491 0.000017854 13 1 -0.000009893 0.000001572 -0.000006050 14 1 -0.000009884 -0.000001592 -0.000006051 15 6 0.000040478 0.000001380 -0.000045507 16 6 0.000275220 -0.000015099 -0.000031272 17 6 0.000275216 0.000015172 -0.000031283 18 6 0.000040488 -0.000001346 -0.000045529 19 8 -0.000128325 0.000000017 -0.000082736 20 1 0.000041868 0.000017170 0.000022021 21 1 0.000041872 -0.000017161 0.000022024 22 8 -0.000060260 -0.000039896 -0.000035821 23 8 -0.000060297 0.000039947 -0.000035783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275220 RMS 0.000063006 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: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 17.77731 # 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 -2.117557 -1.408888 0.535823 2 6 0 -1.283567 -0.760721 1.574966 3 6 0 -1.283836 0.760977 1.574756 4 6 0 -2.117885 1.408563 0.535297 5 6 0 -2.832857 0.723560 -0.370946 6 6 0 -2.832710 -0.724389 -0.370660 7 1 0 -2.116766 -2.510190 0.553124 8 1 0 -1.627744 -1.129383 2.580623 9 1 0 -1.628322 1.129800 2.580249 10 1 0 -2.117324 2.509872 0.552167 11 1 0 -3.445533 1.230403 -1.130952 12 1 0 -3.445318 -1.231658 -1.130436 13 1 0 -0.222984 -1.124548 1.449353 14 1 0 -0.223359 1.125137 1.449228 15 6 0 1.700958 -1.136709 -0.420823 16 6 0 1.335165 -0.674416 -1.796956 17 6 0 1.335016 0.674472 -1.797007 18 6 0 1.700706 1.136951 -0.420910 19 8 0 1.916775 0.000176 0.384612 20 1 0 1.116180 -1.380508 -2.598634 21 1 0 1.115875 1.380454 -2.598740 22 8 0 1.837648 2.222018 0.112650 23 8 0 1.838145 -2.221704 0.112819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481715 0.000000 3 C 2.546132 1.521698 0.000000 4 C 2.817451 2.546132 1.481715 0.000000 5 C 2.425122 2.896544 2.487293 1.342271 0.000000 6 C 1.342271 2.487292 2.896544 2.425122 1.447949 7 H 1.101438 2.190667 3.526761 3.918793 3.438580 8 H 2.121143 1.125040 2.168756 3.296174 3.687473 9 H 3.296054 2.168761 1.125041 2.121134 3.213330 10 H 3.918794 3.526761 2.190667 1.101438 2.134253 11 H 3.392273 3.995080 3.494875 2.137938 1.099941 12 H 2.137938 3.494875 3.995080 3.392272 2.185134 13 H 2.122450 1.128266 2.167104 3.292840 3.679732 14 H 3.292959 2.167098 1.128265 2.122458 3.206834 15 C 3.945923 3.609976 4.061101 4.687871 4.900874 16 C 4.231146 4.270253 4.504216 4.658515 4.621715 17 C 4.658620 4.504105 4.270206 4.230964 4.405364 18 C 4.687831 4.060857 3.609920 3.945851 4.552645 19 O 4.275998 3.498298 3.498452 4.276065 4.863451 20 H 4.503630 4.854056 5.269082 5.297133 4.998459 21 H 5.297263 5.268944 4.853909 4.503352 4.581164 22 O 5.385740 4.558188 3.743802 4.060367 4.928779 23 O 4.060441 3.743986 4.558554 5.385861 5.543182 6 7 8 9 10 6 C 0.000000 7 H 2.134253 0.000000 8 H 3.213414 2.501304 0.000000 9 H 3.687334 4.194919 2.259183 0.000000 10 H 3.438580 5.020062 4.195056 2.501367 0.000000 11 H 2.185134 4.312049 4.759068 4.133448 2.496812 12 H 1.099941 2.496812 4.133521 4.758902 4.312049 13 H 3.206750 2.511899 1.803648 2.887211 4.195530 14 H 3.679872 4.195664 2.887077 1.803650 2.511834 15 C 4.552656 4.172534 4.482075 5.022709 5.368756 16 C 4.405452 4.561663 5.305565 5.585461 5.251452 17 C 4.621820 5.251665 5.585292 5.305570 4.561356 18 C 4.900915 5.368749 5.022354 4.482124 4.172427 19 O 4.863439 4.753923 4.319952 4.320253 4.754009 20 H 4.581277 4.654213 5.866591 6.376110 5.959711 21 H 4.998603 5.959977 6.375933 5.866462 4.653749 22 O 5.543208 6.182653 5.415877 4.392600 3.989717 23 O 4.928752 3.989789 4.392677 5.416381 6.182764 11 12 13 14 15 11 H 0.000000 12 H 2.462061 0.000000 13 H 4.752746 4.129191 0.000000 14 H 4.129263 4.752912 2.249686 0.000000 15 C 5.709104 5.195837 2.683144 3.509421 0.000000 16 C 5.189120 4.858785 3.628907 4.025556 1.497084 17 C 4.858635 5.189339 4.025257 3.629005 2.303947 18 C 5.195831 5.709229 3.508966 2.683203 2.273659 19 O 5.706552 5.706560 2.641448 2.641802 1.409897 20 H 5.457121 4.794270 4.271425 4.945484 2.268097 21 H 4.794096 5.457429 4.945163 4.271390 3.379608 22 O 5.517413 6.432952 4.151203 2.690230 3.403575 23 O 6.432827 5.517323 2.690414 4.151763 1.216885 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 C 2.303947 1.497084 0.000000 19 O 2.356392 2.356391 1.409896 0.000000 20 H 1.090508 2.216627 3.379608 3.383341 0.000000 21 H 2.216627 1.090508 2.268097 3.383341 2.760962 22 O 3.505483 2.508850 1.216885 2.239822 4.566155 23 O 2.508850 3.505483 3.403574 2.239823 2.929303 21 22 23 21 H 0.000000 22 O 2.929303 0.000000 23 O 4.566154 4.443722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0981764 0.5956769 0.5127817 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 441.9338590983 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.953719590385E-01 A.U. after 11 cycles Convg = 0.9950D-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 -0.000072245 0.000012207 0.000036686 2 6 -0.000010560 -0.000005580 -0.000014092 3 6 -0.000010500 0.000005470 -0.000014090 4 6 -0.000072152 -0.000012267 0.000036643 5 6 -0.000118607 0.000008403 0.000095741 6 6 -0.000118675 -0.000008393 0.000095747 7 1 -0.000005571 0.000000877 0.000003212 8 1 0.000006904 0.000001714 -0.000007368 9 1 0.000006914 -0.000001723 -0.000007369 10 1 -0.000005557 -0.000000883 0.000003204 11 1 -0.000009407 -0.000002380 0.000016811 12 1 -0.000009411 0.000002393 0.000016817 13 1 -0.000009635 0.000001512 -0.000005432 14 1 -0.000009624 -0.000001531 -0.000005433 15 6 0.000037869 0.000001322 -0.000044414 16 6 0.000259673 -0.000015165 -0.000023455 17 6 0.000259673 0.000015235 -0.000023469 18 6 0.000037882 -0.000001290 -0.000044433 19 8 -0.000121651 0.000000018 -0.000086464 20 1 0.000039658 0.000017244 0.000023207 21 1 0.000039664 -0.000017236 0.000023209 22 8 -0.000057300 -0.000040135 -0.000037649 23 8 -0.000057341 0.000040189 -0.000037608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259673 RMS 0.000059586 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: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 18.04267 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001424 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418479 -1.351659 0.133988 2 6 0 -1.030830 -0.760921 1.447010 3 6 0 -1.031133 0.761295 1.446780 4 6 0 -1.418955 1.351472 0.133559 5 6 0 -2.374369 0.693083 -0.658342 6 6 0 -2.374133 -0.693851 -0.658119 7 1 0 -1.274359 -2.440423 0.036335 8 1 0 -1.760962 -1.131797 2.219317 9 1 0 -1.761467 1.132129 2.218919 10 1 0 -1.275143 2.440237 0.035492 11 1 0 -2.989614 1.256864 -1.374226 12 1 0 -2.989179 -1.258083 -1.373819 13 1 0 -0.020631 -1.144884 1.756958 14 1 0 -0.021098 1.145721 1.756685 15 6 0 1.359297 -1.139728 -0.231134 16 6 0 0.214163 -0.711745 -1.079901 17 6 0 0.214048 0.711600 -1.080016 18 6 0 1.359032 1.139890 -0.231200 19 8 0 2.011600 0.000170 0.280410 20 1 0 -0.116127 -1.340998 -1.911454 21 1 0 -0.116176 1.340666 -1.911738 22 8 0 1.821006 2.218717 0.105592 23 8 0 1.821536 -2.218428 0.105694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491063 0.000000 3 C 2.517545 1.522216 0.000000 4 C 2.703131 2.517538 1.491061 0.000000 5 C 2.392171 2.889936 2.498094 1.404777 0.000000 6 C 1.404785 2.498105 2.889930 2.392167 1.386934 7 H 1.102594 2.206816 3.507066 3.795896 3.392853 8 H 2.124672 1.125655 2.171004 3.260978 3.462278 9 H 3.260948 2.171016 1.125657 2.124653 2.974398 10 H 3.795882 3.507062 2.206835 1.102592 2.177671 11 H 3.398172 3.983424 3.469771 2.179297 1.099485 12 H 2.179298 3.469780 3.983417 3.398171 2.167244 13 H 2.151921 1.124276 2.179643 3.289761 3.840817 14 H 3.289791 2.179619 1.124275 2.151947 3.402223 15 C 2.809674 2.944888 3.484743 3.749368 4.181144 16 C 2.132729 2.817393 3.178793 2.897658 2.975189 17 C 2.897582 3.178662 2.817382 2.132815 2.622604 18 C 3.749099 3.484381 2.944799 2.809810 3.784226 19 O 3.689759 3.346131 3.346335 3.690026 4.538514 20 H 2.424885 3.528802 4.066277 3.623373 3.287466 21 H 3.623479 4.066257 3.528805 2.424993 2.662668 22 O 4.821063 4.337120 3.472400 3.354138 4.529053 23 O 3.354069 3.472671 4.337623 4.821384 5.163938 6 7 8 9 10 6 C 0.000000 7 H 2.177678 0.000000 8 H 2.974460 2.591273 0.000000 9 H 3.462212 4.214745 2.263926 0.000000 10 H 3.392843 4.880660 4.214799 2.591334 0.000000 11 H 2.167237 4.312970 4.486517 3.799289 2.515370 12 H 1.099484 2.515366 3.799354 4.486441 4.312962 13 H 3.402205 2.492148 1.800749 2.903223 4.170172 14 H 3.840843 4.170215 2.903143 1.800758 2.492168 15 C 3.784127 2.949490 3.967466 4.572008 4.452809 16 C 2.622498 2.539687 3.868126 4.264410 3.660207 17 C 2.975226 3.660169 4.264313 3.868136 2.539731 18 C 4.181075 4.452523 4.571647 3.967450 2.949729 19 O 4.538409 4.100439 4.390095 4.390351 4.100804 20 H 2.662374 2.518753 4.451125 5.087581 4.408134 21 H 3.287733 4.408289 5.087633 4.451157 2.518723 22 O 5.163864 5.594074 5.340811 4.298946 3.104854 23 O 4.528949 3.104619 4.299123 5.341335 5.594417 11 12 13 14 15 11 H 0.000000 12 H 2.514947 0.000000 13 H 4.938377 4.315884 0.000000 14 H 4.315906 4.938404 2.290605 0.000000 15 C 5.095423 4.497664 2.420070 3.328692 0.000000 16 C 3.771768 3.262862 2.879324 3.398786 1.488257 17 C 3.263023 3.771820 3.398533 2.879345 2.336581 18 C 4.497879 5.095369 3.328128 2.420017 2.279617 19 O 5.415648 5.415484 2.760671 2.761075 1.409448 20 H 3.910809 2.924098 3.674891 4.432611 2.245186 21 H 2.924481 3.911137 4.432428 3.674829 3.339731 22 O 5.124166 6.116753 4.175218 2.696438 3.406715 23 O 6.116778 5.123885 2.696803 4.175951 1.220947 16 17 18 19 20 16 C 0.000000 17 C 1.423344 0.000000 18 C 2.336572 1.488257 0.000000 19 O 2.363906 2.363914 1.409451 0.000000 20 H 1.093861 2.239076 3.339783 3.336199 0.000000 21 H 2.239077 1.093862 2.245163 3.336147 2.681664 22 O 3.546116 2.501876 1.220949 2.233571 4.526867 23 O 2.501875 3.546123 3.406715 2.233568 2.931434 21 22 23 21 H 0.000000 22 O 2.931427 0.000000 23 O 4.526799 4.437145 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2224940 0.8831789 0.6764866 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 470.7831425046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.513496427292E-01 A.U. after 17 cycles Convg = 0.4113D-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=8.64D-09 Max=7.37D-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 0.010333502 0.002189805 -0.004929489 2 6 -0.000217951 -0.000069390 0.000150895 3 6 -0.000217432 0.000067984 0.000150958 4 6 0.010345424 -0.002189748 -0.004930271 5 6 -0.001889898 -0.002690052 -0.001656038 6 6 -0.001890261 0.002686965 -0.001651626 7 1 0.000010932 0.000092319 -0.000073720 8 1 -0.000144463 -0.000058988 -0.000207096 9 1 -0.000142965 0.000057493 -0.000206195 10 1 0.000010232 -0.000091876 -0.000071196 11 1 -0.000450467 0.000104732 0.000558854 12 1 -0.000451240 -0.000103967 0.000559121 13 1 -0.000056558 0.000042344 0.000185224 14 1 -0.000057863 -0.000038518 0.000184313 15 6 -0.000330343 -0.000050181 -0.000182460 16 6 -0.008069452 -0.004799669 0.006984371 17 6 -0.008070116 0.004799731 0.006984449 18 6 -0.000324691 0.000053356 -0.000188927 19 8 -0.000479745 0.000001211 -0.001038457 20 1 0.000846726 0.000568245 -0.000244570 21 1 0.000838988 -0.000568508 -0.000239084 22 8 0.000203355 -0.000238429 -0.000069308 23 8 0.000204287 0.000235140 -0.000069747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010345424 RMS 0.002895243 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 0.26539 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401608 -1.347933 0.125801 2 6 0 -1.031180 -0.760998 1.447228 3 6 0 -1.031484 0.761370 1.446998 4 6 0 -1.402073 1.347745 0.125372 5 6 0 -2.377334 0.688461 -0.660918 6 6 0 -2.377104 -0.689231 -0.660692 7 1 0 -1.274061 -2.439706 0.034890 8 1 0 -1.764014 -1.133152 2.215469 9 1 0 -1.764513 1.133469 2.215081 10 1 0 -1.274850 2.439521 0.034072 11 1 0 -2.999530 1.259841 -1.364287 12 1 0 -2.999107 -1.261053 -1.363872 13 1 0 -0.021475 -1.144076 1.760680 14 1 0 -0.021952 1.144946 1.760399 15 6 0 1.358694 -1.139705 -0.231551 16 6 0 0.201099 -0.718932 -1.067913 17 6 0 0.200979 0.718787 -1.068026 18 6 0 1.358435 1.139869 -0.231627 19 8 0 2.011030 0.000171 0.279156 20 1 0 -0.101625 -1.334008 -1.921389 21 1 0 -0.101763 1.333683 -1.921621 22 8 0 1.821314 2.218510 0.105548 23 8 0 1.821843 -2.218222 0.105651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492608 0.000000 3 C 2.516290 1.522368 0.000000 4 C 2.695678 2.516279 1.492604 0.000000 5 C 2.391207 2.890906 2.501987 1.415642 0.000000 6 C 1.415645 2.501996 2.890899 2.391203 1.377692 7 H 1.102950 2.207204 3.507104 3.790693 3.389216 8 H 2.131709 1.125051 2.171719 3.264101 3.459485 9 H 3.264070 2.171723 1.125051 2.131704 2.974047 10 H 3.790685 3.507093 2.207211 1.102949 2.182818 11 H 3.402088 3.982814 3.467709 2.186019 1.099241 12 H 2.186019 3.467719 3.982805 3.402087 2.163643 13 H 2.149222 1.124503 2.179275 3.284730 3.843488 14 H 3.284785 2.179275 1.124502 2.149227 3.408663 15 C 2.791115 2.945033 3.484905 3.733180 4.181442 16 C 2.095057 2.801109 3.167859 2.874933 2.965589 17 C 2.874863 3.167724 2.801093 2.095128 2.610432 18 C 3.732928 3.484553 2.944954 2.791247 3.787351 19 O 3.672465 3.346463 3.346665 3.672720 4.540399 20 H 2.425105 3.541185 4.074467 3.615549 3.295151 21 H 3.615604 4.074388 3.541118 2.425115 2.680282 22 O 4.806990 4.337545 3.472924 3.338989 4.534002 23 O 3.338929 3.473194 4.338048 4.807301 5.164255 6 7 8 9 10 6 C 0.000000 7 H 2.182819 0.000000 8 H 2.974096 2.588833 0.000000 9 H 3.459418 4.214422 2.266621 0.000000 10 H 3.389211 4.879227 4.214471 2.588888 0.000000 11 H 2.163641 4.315274 4.479684 3.788550 2.514274 12 H 1.099241 2.514268 3.788601 4.479606 4.315271 13 H 3.408652 2.495191 1.800943 2.903768 4.170646 14 H 3.843518 4.170718 2.903722 1.800940 2.495173 15 C 3.787251 2.948286 3.967273 4.572499 4.451626 16 C 2.610334 2.520582 3.848876 4.251243 3.656313 17 C 2.965627 3.656260 4.251142 3.848884 2.520639 18 C 4.181381 4.451339 4.572154 3.967269 2.948539 19 O 4.540298 4.099328 4.391433 4.391684 4.099695 20 H 2.680093 2.534601 4.462900 5.095491 4.409060 21 H 3.295345 4.409158 5.095475 4.462861 2.534511 22 O 5.164184 5.593328 5.342283 4.299488 3.104865 23 O 4.533900 3.104623 4.299661 5.342797 5.593676 11 12 13 14 15 11 H 0.000000 12 H 2.520894 0.000000 13 H 4.940956 4.317731 0.000000 14 H 4.317735 4.940988 2.289022 0.000000 15 C 5.102454 4.504144 2.423606 3.330717 0.000000 16 C 3.774574 3.259265 2.869011 3.394575 1.488817 17 C 3.259413 3.774631 3.394306 2.869024 2.343925 18 C 4.504350 5.102409 3.330141 2.423564 2.279574 19 O 5.421567 5.421411 2.763203 2.763622 1.409142 20 H 3.928902 2.951533 3.687835 4.439271 2.241839 21 H 2.951801 3.929166 4.439039 3.687718 3.332704 22 O 5.130302 6.123971 4.176400 2.699760 3.406650 23 O 6.123992 5.130033 2.700136 4.177161 1.221233 16 17 18 19 20 16 C 0.000000 17 C 1.437719 0.000000 18 C 2.343916 1.488817 0.000000 19 O 2.368027 2.368035 1.409146 0.000000 20 H 1.094707 2.243605 3.332738 3.329526 0.000000 21 H 2.243606 1.094703 2.241834 3.329499 2.667691 22 O 3.553966 2.500387 1.221234 2.233195 4.519575 23 O 2.500386 3.553975 3.406652 2.233196 2.930948 21 22 23 21 H 0.000000 22 O 2.930965 0.000000 23 O 4.519526 4.436732 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247747 0.8853276 0.6774156 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 470.9888602230 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.541872059585E-01 A.U. after 14 cycles Convg = 0.3551D-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=7.38D-05 Max=9.60D-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 0.020249050 0.004680988 -0.010319707 2 6 -0.000351354 -0.000095097 0.000170997 3 6 -0.000351922 0.000094260 0.000171747 4 6 0.020253941 -0.004679529 -0.010316429 5 6 -0.003299913 -0.004531036 -0.002926233 6 6 -0.003304135 0.004529289 -0.002926343 7 1 0.000037432 0.000165986 -0.000154888 8 1 -0.000317752 -0.000144655 -0.000439279 9 1 -0.000317821 0.000144084 -0.000439121 10 1 0.000037587 -0.000166280 -0.000154430 11 1 -0.000970857 0.000271150 0.001098983 12 1 -0.000971256 -0.000270911 0.001099300 13 1 -0.000103954 0.000089386 0.000396141 14 1 -0.000104113 -0.000088849 0.000396117 15 6 -0.000737151 -0.000082907 -0.000300563 16 6 -0.016025289 -0.008501870 0.014362155 17 6 -0.016029312 0.008500048 0.014361606 18 6 -0.000735864 0.000083727 -0.000304293 19 8 -0.000924085 0.000000859 -0.002168056 20 1 0.001484239 0.000922645 -0.000661910 21 1 0.001482251 -0.000921468 -0.000662286 22 8 0.000500567 -0.000438199 -0.000141777 23 8 0.000499713 0.000438380 -0.000141731 ------------------------------------------------------------------- Cartesian Forces: Max 0.020253941 RMS 0.005708327 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.53068 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384790 -1.344002 0.117171 2 6 0 -1.031449 -0.761060 1.447274 3 6 0 -1.031752 0.761431 1.447045 4 6 0 -1.385251 1.343815 0.116745 5 6 0 -2.380010 0.684649 -0.663282 6 6 0 -2.379782 -0.685421 -0.663057 7 1 0 -1.273527 -2.438585 0.033337 8 1 0 -1.767321 -1.134675 2.210980 9 1 0 -1.767821 1.134986 2.210594 10 1 0 -1.274314 2.438399 0.032521 11 1 0 -3.009659 1.262980 -1.353713 12 1 0 -3.009239 -1.264191 -1.353296 13 1 0 -0.022439 -1.143230 1.764636 14 1 0 -0.022917 1.144104 1.764356 15 6 0 1.358029 -1.139726 -0.231741 16 6 0 0.187842 -0.725740 -1.055740 17 6 0 0.187719 0.725594 -1.055855 18 6 0 1.357770 1.139890 -0.231819 19 8 0 2.010477 0.000172 0.277768 20 1 0 -0.088220 -1.326429 -1.929657 21 1 0 -0.088366 1.326106 -1.929885 22 8 0 1.821656 2.218259 0.105452 23 8 0 1.822185 -2.217971 0.105554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494606 0.000000 3 C 2.515165 1.522491 0.000000 4 C 2.687818 2.515150 1.494601 0.000000 5 C 2.390606 2.891909 2.505429 1.425653 0.000000 6 C 1.425656 2.505438 2.891902 2.390603 1.370070 7 H 1.103412 2.207241 3.506727 3.784969 3.385878 8 H 2.138735 1.124431 2.172528 3.267218 3.456402 9 H 3.267188 2.172531 1.124431 2.138731 2.972666 10 H 3.784961 3.506714 2.207246 1.103410 2.186857 11 H 3.405886 3.981907 3.465244 2.192597 1.098918 12 H 2.192596 3.465254 3.981898 3.405885 2.161024 13 H 2.147196 1.124666 2.178833 3.279969 3.846306 14 H 3.280029 2.178836 1.124666 2.147199 3.414735 15 C 2.772457 2.944839 3.484792 3.716854 4.181806 16 C 2.056973 2.784421 3.156426 2.851737 2.955856 17 C 2.851666 3.156290 2.784404 2.057042 2.597887 18 C 3.716604 3.484441 2.944764 2.772588 3.790040 19 O 3.655193 3.346720 3.346922 3.655445 4.542077 20 H 2.422996 3.551477 4.080630 3.605587 3.301582 21 H 3.605639 4.080548 3.551408 2.422998 2.695808 22 O 4.792822 4.337861 3.473350 3.324009 4.538382 23 O 3.323950 3.473619 4.338363 4.793130 5.164761 6 7 8 9 10 6 C 0.000000 7 H 2.186858 0.000000 8 H 2.972714 2.585758 0.000000 9 H 3.456334 4.213690 2.269661 0.000000 10 H 3.385874 4.876985 4.213739 2.585814 0.000000 11 H 2.161022 4.317366 4.472046 3.776616 2.512902 12 H 1.098918 2.512896 3.776665 4.471966 4.317363 13 H 3.414725 2.498112 1.801086 2.904394 4.170789 14 H 3.846337 4.170865 2.904350 1.801083 2.498089 15 C 3.789941 2.946589 3.966702 4.572772 4.449949 16 C 2.597792 2.501105 3.829015 4.237435 3.651574 17 C 2.955895 3.651522 4.237334 3.829024 2.501161 18 C 4.181749 4.449665 4.572429 3.966701 2.946840 19 O 4.541978 4.097801 4.392829 4.393080 4.098165 20 H 2.695631 2.548567 4.472251 5.101108 4.408050 21 H 3.301770 4.408146 5.101088 4.472210 2.548472 22 O 5.164692 5.592098 5.343798 4.299936 3.104644 23 O 4.538282 3.104404 4.300105 5.344310 5.592443 11 12 13 14 15 11 H 0.000000 12 H 2.527171 0.000000 13 H 4.943423 4.319387 0.000000 14 H 4.319388 4.943456 2.287334 0.000000 15 C 5.109649 4.510699 2.427184 3.332760 0.000000 16 C 3.777276 3.255733 2.858853 3.390233 1.489864 17 C 3.255876 3.777334 3.389962 2.858865 2.351214 18 C 4.510901 5.109607 3.332184 2.427145 2.279616 19 O 5.427540 5.427387 2.766025 2.766445 1.408778 20 H 3.946082 2.977989 3.699418 4.444495 2.238172 21 H 2.978240 3.946339 4.444261 3.699301 3.325068 22 O 5.136470 6.131309 4.177702 2.703373 3.406569 23 O 6.131330 5.136205 2.703749 4.178465 1.221401 16 17 18 19 20 16 C 0.000000 17 C 1.451335 0.000000 18 C 2.351203 1.489865 0.000000 19 O 2.372170 2.372180 1.408781 0.000000 20 H 1.095796 2.247326 3.325098 3.322217 0.000000 21 H 2.247330 1.095794 2.238171 3.322194 2.652535 22 O 3.561580 2.499287 1.221402 2.232769 4.511553 23 O 2.499287 3.561591 3.406572 2.232771 2.930287 21 22 23 21 H 0.000000 22 O 2.930310 0.000000 23 O 4.511507 4.436230 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272204 0.8875656 0.6783557 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 471.2164253247 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.587017505535E-01 A.U. after 13 cycles Convg = 0.8823D-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=6.79D-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=7.31D-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 0.028151861 0.006912029 -0.015126494 2 6 -0.000342845 -0.000101591 -0.000105020 3 6 -0.000343563 0.000100428 -0.000103800 4 6 0.028156782 -0.006909552 -0.015121399 5 6 -0.004097631 -0.005246033 -0.003696657 6 6 -0.004102282 0.005243880 -0.003697483 7 1 0.000100306 0.000246361 -0.000234340 8 1 -0.000487518 -0.000227896 -0.000704313 9 1 -0.000487652 0.000227231 -0.000704258 10 1 0.000100719 -0.000246493 -0.000234112 11 1 -0.001402723 0.000422524 0.001588791 12 1 -0.001403030 -0.000422277 0.001589088 13 1 -0.000155933 0.000126482 0.000587551 14 1 -0.000156049 -0.000126196 0.000587647 15 6 -0.001214290 -0.000109718 -0.000071055 16 6 -0.022592498 -0.011014627 0.020536392 17 6 -0.022597345 0.011013379 0.020532308 18 6 -0.001214020 0.000110623 -0.000073621 19 8 -0.001223199 0.000000881 -0.003318987 20 1 0.001848377 0.001247418 -0.000816157 21 1 0.001848017 -0.001247342 -0.000815862 22 8 0.000807759 -0.000653118 -0.000299268 23 8 0.000806757 0.000653607 -0.000298950 ------------------------------------------------------------------- Cartesian Forces: Max 0.028156782 RMS 0.007987861 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.79598 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368085 -1.339815 0.108053 2 6 0 -1.031605 -0.761106 1.447079 3 6 0 -1.031909 0.761478 1.446852 4 6 0 -1.368544 1.339630 0.107630 5 6 0 -2.382322 0.681640 -0.665375 6 6 0 -2.382097 -0.682413 -0.665150 7 1 0 -1.272527 -2.437025 0.031555 8 1 0 -1.770971 -1.136370 2.205674 9 1 0 -1.771472 1.136677 2.205287 10 1 0 -1.273311 2.436839 0.030741 11 1 0 -3.019888 1.266266 -1.342530 12 1 0 -3.019470 -1.267475 -1.342111 13 1 0 -0.023553 -1.142385 1.768881 14 1 0 -0.024032 1.143260 1.768602 15 6 0 1.357226 -1.139774 -0.231662 16 6 0 0.174415 -0.732017 -1.043333 17 6 0 0.174289 0.731870 -1.043451 18 6 0 1.356967 1.139939 -0.231742 19 8 0 2.009956 0.000172 0.276219 20 1 0 -0.076269 -1.318420 -1.936015 21 1 0 -0.076415 1.318096 -1.936242 22 8 0 1.822042 2.217963 0.105291 23 8 0 1.822570 -2.217674 0.105393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497035 0.000000 3 C 2.514125 1.522584 0.000000 4 C 2.679445 2.514109 1.497029 0.000000 5 C 2.390219 2.892822 2.508284 1.434654 0.000000 6 C 1.434657 2.508293 2.892815 2.390217 1.364054 7 H 1.104017 2.206911 3.505907 3.778641 3.382814 8 H 2.145628 1.123811 2.173442 3.270216 3.452801 9 H 3.270187 2.173445 1.123812 2.145625 2.970000 10 H 3.778634 3.505894 2.206916 1.104015 2.189795 11 H 3.409443 3.980632 3.462300 2.198928 1.098552 12 H 2.198927 3.462311 3.980623 3.409443 2.159393 13 H 2.145948 1.124766 2.178343 3.275538 3.849216 14 H 3.275601 2.178346 1.124766 2.145950 3.420361 15 C 2.753677 2.944159 3.484269 3.700321 4.182089 16 C 2.018518 2.767216 3.144323 2.827925 2.945876 17 C 2.827854 3.144185 2.767200 2.018587 2.584903 18 C 3.700074 3.483918 2.944085 2.753808 3.792144 19 O 3.637995 3.346872 3.347075 3.638245 4.543468 20 H 2.418152 3.559297 4.084484 3.593283 3.306455 21 H 3.593333 4.084401 3.559229 2.418155 2.708760 22 O 4.778567 4.338036 3.473639 3.309277 4.542124 23 O 3.309218 3.473907 4.338538 4.778873 5.165387 6 7 8 9 10 6 C 0.000000 7 H 2.189796 0.000000 8 H 2.970048 2.582042 0.000000 9 H 3.452733 4.212530 2.273047 0.000000 10 H 3.382810 4.873864 4.212579 2.582099 0.000000 11 H 2.159392 4.319230 4.463430 3.763289 2.511304 12 H 1.098552 2.511298 3.763338 4.463348 4.319228 13 H 3.420352 2.500865 1.801193 2.905133 4.170596 14 H 3.849247 4.170673 2.905090 1.801190 2.500841 15 C 3.792047 2.944103 3.965632 4.572712 4.447553 16 C 2.584809 2.481145 3.808422 4.222799 3.645709 17 C 2.945915 3.645657 4.222697 3.808432 2.481199 18 C 4.182034 4.447272 4.572371 3.965634 2.944351 19 O 4.543372 4.095666 4.394307 4.394559 4.096028 20 H 2.708587 2.560008 4.478699 5.104077 4.404884 21 H 3.306642 4.404979 5.104056 4.478660 2.559915 22 O 5.165321 5.590233 5.345363 4.300291 3.103977 23 O 4.542025 3.103739 4.300458 5.345874 5.590576 11 12 13 14 15 11 H 0.000000 12 H 2.533741 0.000000 13 H 4.945756 4.320814 0.000000 14 H 4.320813 4.945789 2.285646 0.000000 15 C 5.116852 4.517174 2.430788 3.334842 0.000000 16 C 3.779713 3.252212 2.848884 3.385709 1.491347 17 C 3.252352 3.779771 3.385437 2.848897 2.358260 18 C 4.517374 5.116811 3.334266 2.430749 2.279712 19 O 5.433477 5.433327 2.769231 2.769651 1.408359 20 H 3.962035 3.002956 3.709450 4.448234 2.234198 21 H 3.003201 3.962289 4.447999 3.709336 3.316932 22 O 5.142587 6.138687 4.179198 2.707319 3.406462 23 O 6.138707 5.142324 2.707694 4.179962 1.221483 16 17 18 19 20 16 C 0.000000 17 C 1.463887 0.000000 18 C 2.358247 1.491348 0.000000 19 O 2.376243 2.376254 1.408363 0.000000 20 H 1.097083 2.250142 3.316962 3.314362 0.000000 21 H 2.250147 1.097081 2.234198 3.314339 2.636515 22 O 3.568808 2.498634 1.221484 2.232291 4.502945 23 O 2.498633 3.568822 3.406466 2.232294 2.929436 21 22 23 21 H 0.000000 22 O 2.929463 0.000000 23 O 4.502898 4.435637 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299002 0.8899306 0.6793256 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 471.4728358926 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.645113359282E-01 A.U. after 13 cycles Convg = 0.6796D-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=5.23D-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 0.033891714 0.008852318 -0.019205204 2 6 -0.000183024 -0.000088721 -0.000668377 3 6 -0.000183821 0.000087216 -0.000666858 4 6 0.033897116 -0.008849194 -0.019198678 5 6 -0.004269683 -0.005067018 -0.003950634 6 6 -0.004274372 0.005064800 -0.003951637 7 1 0.000216018 0.000349753 -0.000328700 8 1 -0.000651429 -0.000302795 -0.000993874 9 1 -0.000651594 0.000301980 -0.000993849 10 1 0.000216577 -0.000349868 -0.000328530 11 1 -0.001714780 0.000543468 0.002005705 12 1 -0.001715029 -0.000543174 0.002005994 13 1 -0.000212481 0.000145028 0.000755781 14 1 -0.000212590 -0.000144821 0.000755931 15 6 -0.001819276 -0.000140601 0.000461453 16 6 -0.027616868 -0.012265616 0.025432317 17 6 -0.027621691 0.012264138 0.025426409 18 6 -0.001819635 0.000141548 0.000459583 19 8 -0.001377127 0.000000949 -0.004460204 20 1 0.001945159 0.001511587 -0.000737963 21 1 0.001945419 -0.001511725 -0.000737884 22 8 0.001106240 -0.000881983 -0.000540604 23 8 0.001105158 0.000882731 -0.000540178 ------------------------------------------------------------------- Cartesian Forces: Max 0.033897116 RMS 0.009704056 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.06128 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351538 -1.335384 0.098498 2 6 0 -1.031637 -0.761138 1.446603 3 6 0 -1.031941 0.761509 1.446376 4 6 0 -1.351994 1.335200 0.098078 5 6 0 -2.384260 0.679315 -0.667186 6 6 0 -2.384038 -0.680089 -0.666962 7 1 0 -1.270927 -2.435032 0.029469 8 1 0 -1.774976 -1.138204 2.199502 9 1 0 -1.775477 1.138506 2.199115 10 1 0 -1.271707 2.434844 0.028655 11 1 0 -3.030052 1.269650 -1.330827 12 1 0 -3.029634 -1.270857 -1.330407 13 1 0 -0.024832 -1.141604 1.773384 14 1 0 -0.025311 1.142480 1.773106 15 6 0 1.356235 -1.139836 -0.231296 16 6 0 0.160880 -0.737744 -1.030698 17 6 0 0.160752 0.737596 -1.030819 18 6 0 1.355976 1.140002 -0.231377 19 8 0 2.009475 0.000172 0.274501 20 1 0 -0.065996 -1.310151 -1.940416 21 1 0 -0.066140 1.309825 -1.940643 22 8 0 1.822471 2.217625 0.105057 23 8 0 1.822999 -2.217336 0.105160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499828 0.000000 3 C 2.513141 1.522647 0.000000 4 C 2.670585 2.513123 1.499821 0.000000 5 C 2.389938 2.893545 2.510512 1.442702 0.000000 6 C 1.442705 2.510521 2.893539 2.389936 1.359404 7 H 1.104757 2.206230 3.504656 3.771727 3.379940 8 H 2.152300 1.123204 2.174444 3.273014 3.448550 9 H 3.272988 2.174447 1.123204 2.152297 2.966000 10 H 3.771720 3.504642 2.206235 1.104754 2.191769 11 H 3.412709 3.978930 3.458831 2.204982 1.098163 12 H 2.204981 3.458843 3.978921 3.412709 2.158597 13 H 2.145447 1.124809 2.177852 3.271477 3.852146 14 H 3.271543 2.177856 1.124809 2.145447 3.425520 15 C 2.734783 2.942905 3.483258 3.683585 4.182178 16 C 1.979815 2.749485 3.131530 2.803573 2.935633 17 C 2.803502 3.131392 2.749470 1.979884 2.571520 18 C 3.683338 3.482908 2.942832 2.734912 3.793617 19 O 3.620924 3.346906 3.347109 3.621173 4.544548 20 H 2.410482 3.564516 4.085974 3.578705 3.309598 21 H 3.578753 4.085892 3.564453 2.410487 2.718992 22 O 4.764268 4.338054 3.473770 3.294836 4.545255 23 O 3.294778 3.474036 4.338555 4.764572 5.166056 6 7 8 9 10 6 C 0.000000 7 H 2.191770 0.000000 8 H 2.966047 2.577765 0.000000 9 H 3.448482 4.210951 2.276709 0.000000 10 H 3.379937 4.869876 4.211001 2.577824 0.000000 11 H 2.158596 4.320832 4.453785 3.748553 2.509511 12 H 1.098163 2.509505 3.748602 4.453702 4.320831 13 H 3.425512 2.503387 1.801275 2.906012 4.170103 14 H 3.852178 4.170182 2.905969 1.801272 2.503361 15 C 3.793522 2.940665 3.963996 4.572238 4.444322 16 C 2.571427 2.460652 3.787096 4.207314 3.638661 17 C 2.935673 3.638610 4.207213 3.787108 2.460706 18 C 4.182125 4.444043 4.571898 3.964000 2.940910 19 O 4.544453 4.092834 4.395861 4.396112 4.093192 20 H 2.718819 2.568591 4.482086 5.104308 4.399542 21 H 3.309784 4.399637 5.104289 4.482051 2.568500 22 O 5.165992 5.587668 5.346953 4.300559 3.102734 23 O 4.545157 3.102498 4.300723 5.347462 5.588009 11 12 13 14 15 11 H 0.000000 12 H 2.540508 0.000000 13 H 4.947890 4.321928 0.000000 14 H 4.321925 4.947923 2.284083 0.000000 15 C 5.123876 4.523390 2.434357 3.336954 0.000000 16 C 3.781766 3.248603 2.839096 3.381009 1.493183 17 C 3.248740 3.781826 3.380738 2.839109 2.364988 18 C 4.523587 5.123835 3.336378 2.434319 2.279838 19 O 5.439253 5.439105 2.772852 2.773272 1.407896 20 H 3.976505 3.026021 3.717850 4.450539 2.229987 21 H 3.026262 3.976759 4.450304 3.717741 3.308453 22 O 5.148533 6.145973 4.180940 2.711572 3.406326 23 O 6.145993 5.148274 2.711946 4.181705 1.221506 16 17 18 19 20 16 C 0.000000 17 C 1.475340 0.000000 18 C 2.364973 1.493184 0.000000 19 O 2.380203 2.380216 1.407900 0.000000 20 H 1.098503 2.252121 3.308484 3.306113 0.000000 21 H 2.252128 1.098502 2.229988 3.306089 2.619976 22 O 3.575616 2.498401 1.221506 2.231766 4.493937 23 O 2.498400 3.575631 3.406330 2.231769 2.928424 21 22 23 21 H 0.000000 22 O 2.928453 0.000000 23 O 4.493887 4.434961 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328356 0.8924345 0.6803325 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 471.7603800477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.712892111495E-01 A.U. after 13 cycles Convg = 0.4399D-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=6.52D-06 Max=4.60D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.91D-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=2.82D-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 0.038004923 0.010529251 -0.022624410 2 6 0.000077222 -0.000065244 -0.001439096 3 6 0.000076395 0.000063378 -0.001437373 4 6 0.038010905 -0.010525836 -0.022616769 5 6 -0.004021674 -0.004462990 -0.003851266 6 6 -0.004026268 0.004460978 -0.003852237 7 1 0.000369229 0.000462340 -0.000435937 8 1 -0.000804395 -0.000364989 -0.001291295 9 1 -0.000804577 0.000364010 -0.001291288 10 1 0.000369890 -0.000462430 -0.000435764 11 1 -0.001920767 0.000635192 0.002352960 12 1 -0.001920978 -0.000634831 0.002353241 13 1 -0.000271843 0.000145056 0.000898144 14 1 -0.000271960 -0.000144891 0.000898325 15 6 -0.002537607 -0.000164155 0.001182645 16 6 -0.031413414 -0.012657936 0.029346435 17 6 -0.031417995 0.012656232 0.029339189 18 6 -0.002538438 0.000165143 0.001181206 19 8 -0.001422850 0.000001018 -0.005561230 20 1 0.001849598 0.001707694 -0.000517344 21 1 0.001850193 -0.001707970 -0.000517409 22 8 0.001382778 -0.001108832 -0.000840591 23 8 0.001381634 0.001109813 -0.000840136 ------------------------------------------------------------------- Cartesian Forces: Max 0.038010905 RMS 0.011002769 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.32659 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335173 -1.330742 0.088579 2 6 0 -1.031545 -0.761157 1.445828 3 6 0 -1.031850 0.761526 1.445601 4 6 0 -1.335627 1.330559 0.088163 5 6 0 -2.385843 0.677532 -0.668726 6 6 0 -2.385622 -0.678307 -0.668502 7 1 0 -1.268687 -2.432644 0.027043 8 1 0 -1.779308 -1.140131 2.192484 9 1 0 -1.779810 1.140428 2.192097 10 1 0 -1.269465 2.432456 0.026230 11 1 0 -3.040005 1.273085 -1.318702 12 1 0 -3.039589 -1.274290 -1.318280 13 1 0 -0.026281 -1.140934 1.778086 14 1 0 -0.026760 1.141811 1.777808 15 6 0 1.355031 -1.139904 -0.230644 16 6 0 0.147299 -0.742957 -1.017855 17 6 0 0.147168 0.742808 -1.017979 18 6 0 1.354771 1.140070 -0.230725 19 8 0 2.009037 0.000173 0.272619 20 1 0 -0.057478 -1.301780 -1.942958 21 1 0 -0.057619 1.301453 -1.943185 22 8 0 1.822937 2.217250 0.104746 23 8 0 1.823465 -2.216960 0.104849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502911 0.000000 3 C 2.512190 1.522683 0.000000 4 C 2.661301 2.512170 1.502903 0.000000 5 C 2.389682 2.894009 2.512117 1.449924 0.000000 6 C 1.449926 2.512126 2.894003 2.389681 1.355839 7 H 1.105620 2.205234 3.503016 3.764294 3.377177 8 H 2.158704 1.122615 2.175506 3.275565 3.443589 9 H 3.275541 2.175510 1.122616 2.158701 2.960719 10 H 3.764288 3.503003 2.205240 1.105618 2.192948 11 H 3.415670 3.976767 3.454816 2.210764 1.097761 12 H 2.210763 3.454828 3.976758 3.415671 2.158452 13 H 2.145614 1.124803 2.177400 3.267798 3.855028 14 H 3.267867 2.177404 1.124803 2.145614 3.430212 15 C 2.715790 2.941046 3.481729 3.666669 4.182000 16 C 1.940982 2.731252 3.118089 2.778814 2.925147 17 C 2.778743 3.117951 2.731238 1.941052 2.557809 18 C 3.666424 3.481379 2.940974 2.715919 3.794467 19 O 3.604018 3.346817 3.347020 3.604265 4.545318 20 H 2.400101 3.567204 4.085213 3.562067 3.310985 21 H 3.562114 4.085132 3.567145 2.400110 2.726564 22 O 4.749965 4.337911 3.473735 3.280704 4.547837 23 O 3.280647 3.473999 4.338412 4.750267 5.166699 6 7 8 9 10 6 C 0.000000 7 H 2.192949 0.000000 8 H 2.960766 2.573025 0.000000 9 H 3.443520 4.208984 2.280558 0.000000 10 H 3.377175 4.865100 4.209035 2.573086 0.000000 11 H 2.158450 4.322155 4.443128 3.732479 2.507548 12 H 1.097761 2.507542 3.732528 4.443045 4.322154 13 H 3.430205 2.505641 1.801341 2.907040 4.169367 14 H 3.855061 4.169447 2.906998 1.801339 2.505615 15 C 3.794374 2.936235 3.961771 4.571303 4.440238 16 C 2.557717 2.439646 3.765081 4.191023 3.630507 17 C 2.925189 3.630456 4.190923 3.765094 2.439699 18 C 4.181947 4.439962 4.570964 3.961776 2.936478 19 O 4.545225 4.089301 4.397469 4.397720 4.089656 20 H 2.726391 2.574254 4.482488 5.101910 4.392167 21 H 3.311173 4.392262 5.101892 4.482458 2.574167 22 O 5.166637 5.584415 5.348534 4.300741 3.100875 23 O 4.547740 3.100642 4.300901 5.349042 5.584753 11 12 13 14 15 11 H 0.000000 12 H 2.547375 0.000000 13 H 4.949759 4.322648 0.000000 14 H 4.322644 4.949792 2.282746 0.000000 15 C 5.130567 4.529204 2.437830 3.339079 0.000000 16 C 3.783363 3.244815 2.829452 3.376149 1.495287 17 C 3.244950 3.783423 3.375877 2.829466 2.371378 18 C 4.529398 5.130527 3.338503 2.437794 2.279974 19 O 5.444762 5.444616 2.776882 2.777302 1.407399 20 H 3.989372 3.046959 3.724649 4.451537 2.225624 21 H 3.047198 3.989625 4.451302 3.724544 3.299787 22 O 5.154208 6.153049 4.182950 2.716079 3.406157 23 O 6.153069 5.153952 2.716452 4.183715 1.221490 16 17 18 19 20 16 C 0.000000 17 C 1.485765 0.000000 18 C 2.371361 1.495289 0.000000 19 O 2.384037 2.384052 1.407403 0.000000 20 H 1.100015 2.253399 3.299821 3.297627 0.000000 21 H 2.253406 1.100013 2.225625 3.297603 2.603233 22 O 3.582013 2.498538 1.221490 2.231198 4.484710 23 O 2.498537 3.582031 3.406161 2.231202 2.927288 21 22 23 21 H 0.000000 22 O 2.927319 0.000000 23 O 4.484657 4.434210 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360244 0.8950764 0.6813780 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 472.0788451823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.788090218240E-01 A.U. after 13 cycles Convg = 0.3123D-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=5.32D-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=3.40D-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 0.041014358 0.011962692 -0.025476913 2 6 0.000386547 -0.000037625 -0.002333912 3 6 0.000385721 0.000035382 -0.002332051 4 6 0.041021025 -0.011959225 -0.025468453 5 6 -0.003549933 -0.003760815 -0.003556944 6 6 -0.003554414 0.003759166 -0.003557815 7 1 0.000538977 0.000572082 -0.000548909 8 1 -0.000942528 -0.000413285 -0.001582783 9 1 -0.000942720 0.000412146 -0.001582791 10 1 0.000539715 -0.000572147 -0.000548707 11 1 -0.002044185 0.000703428 0.002642310 12 1 -0.002044373 -0.000702991 0.002642586 13 1 -0.000332013 0.000129744 0.001013836 14 1 -0.000332146 -0.000129612 0.001014034 15 6 -0.003327164 -0.000174383 0.001996703 16 6 -0.034308914 -0.012591941 0.032553018 17 6 -0.034313261 0.012590070 0.032544805 18 6 -0.003328360 0.000175398 0.001995540 19 8 -0.001400990 0.000001094 -0.006603590 20 1 0.001639433 0.001845228 -0.000229599 21 1 0.001640204 -0.001845606 -0.000229755 22 8 0.001628106 -0.001322967 -0.001175524 23 8 0.001626914 0.001324169 -0.001175086 ------------------------------------------------------------------- Cartesian Forces: Max 0.041021025 RMS 0.012016523 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.59190 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319000 -1.325927 0.078374 2 6 0 -1.031337 -0.761163 1.444753 3 6 0 -1.031642 0.761532 1.444527 4 6 0 -1.319451 1.325746 0.077961 5 6 0 -2.387102 0.676162 -0.670017 6 6 0 -2.386883 -0.676937 -0.669793 7 1 0 -1.265835 -2.429921 0.024279 8 1 0 -1.783923 -1.142111 2.184677 9 1 0 -1.784426 1.142402 2.184291 10 1 0 -1.266609 2.429733 0.023467 11 1 0 -3.049647 1.276535 -1.306233 12 1 0 -3.049231 -1.277738 -1.305810 13 1 0 -0.027896 -1.140409 1.782922 14 1 0 -0.028377 1.141286 1.782645 15 6 0 1.353605 -1.139971 -0.229719 16 6 0 0.133722 -0.747720 -1.004828 17 6 0 0.133590 0.747571 -1.004955 18 6 0 1.353345 1.140137 -0.229801 19 8 0 2.008644 0.000173 0.270582 20 1 0 -0.050654 -1.293420 -1.943830 21 1 0 -0.050791 1.293091 -1.944059 22 8 0 1.823436 2.216841 0.104359 23 8 0 1.823963 -2.216552 0.104462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506220 0.000000 3 C 2.511261 1.522696 0.000000 4 C 2.651672 2.511238 1.506211 0.000000 5 C 2.389412 2.894176 2.513136 1.456471 0.000000 6 C 1.456473 2.513146 2.894170 2.389411 1.353099 7 H 1.106597 2.203971 3.501046 3.756433 3.374468 8 H 2.164822 1.122049 2.176604 3.277850 3.437909 9 H 3.277827 2.176608 1.122050 2.164818 2.954263 10 H 3.756426 3.501032 2.203977 1.106594 2.193499 11 H 3.418345 3.974130 3.450254 2.216302 1.097354 12 H 2.216300 3.450267 3.974122 3.418346 2.158790 13 H 2.146357 1.124757 2.177015 3.264494 3.857809 14 H 3.264566 2.177020 1.124757 2.146357 3.434454 15 C 2.696724 2.938588 3.479686 3.649610 4.181517 16 C 1.902117 2.712561 3.104070 2.753798 2.914462 17 C 2.753727 3.103933 2.712549 1.902189 2.543849 18 C 3.649366 3.479336 2.938516 2.696851 3.794734 19 O 3.587297 3.346609 3.346812 3.587542 4.545796 20 H 2.387272 3.567566 4.082417 3.543658 3.310716 21 H 3.543705 4.082337 3.567511 2.387285 2.731690 22 O 4.735692 4.337614 3.473535 3.266877 4.549942 23 O 3.266820 3.473798 4.338114 4.735992 5.167270 6 7 8 9 10 6 C 0.000000 7 H 2.193499 0.000000 8 H 2.954310 2.567915 0.000000 9 H 3.437840 4.206671 2.284513 0.000000 10 H 3.374466 4.859654 4.206722 2.567978 0.000000 11 H 2.158788 4.323201 4.431519 3.715176 2.505433 12 H 1.097353 2.505427 3.715225 4.431435 4.323201 13 H 3.434448 2.507620 1.801399 2.908216 4.168453 14 H 3.857842 4.168534 2.908174 1.801396 2.507593 15 C 3.794643 2.930862 3.958964 4.569891 4.435359 16 C 2.543758 2.418185 3.742438 4.174006 3.621398 17 C 2.914505 3.621348 4.173907 3.742454 2.418239 18 C 4.181466 4.435084 4.569552 3.958971 2.931102 19 O 4.545705 4.085123 4.399106 4.399357 4.085475 20 H 2.731517 2.577159 4.480143 5.097114 4.382998 21 H 3.310905 4.383093 5.097099 4.480119 2.577077 22 O 5.167209 5.580538 5.350076 4.300837 3.098425 23 O 4.549847 3.098194 4.300995 5.350582 5.580874 11 12 13 14 15 11 H 0.000000 12 H 2.554273 0.000000 13 H 4.951310 4.322914 0.000000 14 H 4.322908 4.951343 2.281695 0.000000 15 C 5.136829 4.534525 2.441162 3.341200 0.000000 16 C 3.784480 3.240787 2.819906 3.371146 1.497588 17 C 3.240921 3.784540 3.370875 2.819922 2.377444 18 C 4.534716 5.136788 3.340624 2.441126 2.280107 19 O 5.449931 5.449786 2.781293 2.781713 1.406878 20 H 4.000644 3.065743 3.729961 4.451394 2.221186 21 H 3.065980 4.000896 4.451160 3.729862 3.291060 22 O 5.159543 6.159833 4.185228 2.720785 3.405956 23 O 6.159853 5.159289 2.721156 4.185993 1.221450 16 17 18 19 20 16 C 0.000000 17 C 1.495290 0.000000 18 C 2.377425 1.497590 0.000000 19 O 2.387749 2.387766 1.406882 0.000000 20 H 1.101594 2.254124 3.291096 3.289029 0.000000 21 H 2.254131 1.101592 2.221187 3.289003 2.586511 22 O 3.588043 2.498982 1.221450 2.230594 4.475403 23 O 2.498981 3.588062 3.405961 2.230599 2.926066 21 22 23 21 H 0.000000 22 O 2.926099 0.000000 23 O 4.475347 4.433393 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394485 0.8978474 0.6824594 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 472.4263522948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.869139556387E-01 A.U. after 12 cycles Convg = 0.8783D-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 0.043224635 0.013154097 -0.027814574 2 6 0.000708713 -0.000009239 -0.003285014 3 6 0.000707919 0.000006612 -0.003283077 4 6 0.043232175 -0.013150783 -0.027805636 5 6 -0.002978938 -0.003108500 -0.003168866 6 6 -0.002983343 0.003107285 -0.003169617 7 1 0.000708643 0.000671644 -0.000660899 8 1 -0.001063912 -0.000448553 -0.001859474 9 1 -0.001064106 0.000447264 -0.001859499 10 1 0.000709443 -0.000671689 -0.000660659 11 1 -0.002105828 0.000754127 0.002885081 12 1 -0.002106006 -0.000753608 0.002885351 13 1 -0.000391384 0.000103216 0.001104141 14 1 -0.000391536 -0.000103119 0.001104346 15 6 -0.004143652 -0.000172306 0.002839716 16 6 -0.036495636 -0.012311072 0.035199752 17 6 -0.036499926 0.012309151 0.035190947 18 6 -0.004145145 0.000173341 0.002838728 19 8 -0.001344812 0.000001177 -0.007578881 20 1 0.001374008 0.001938223 0.000076558 21 1 0.001374858 -0.001938678 0.000076348 22 8 0.001837528 -0.001519553 -0.001527584 23 8 0.001836304 0.001520962 -0.001527188 ------------------------------------------------------------------- Cartesian Forces: Max 0.043232175 RMS 0.012816151 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 1.85722 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303019 -1.320981 0.067954 2 6 0 -1.031024 -0.761160 1.443388 3 6 0 -1.031329 0.761527 1.443163 4 6 0 -1.303467 1.320801 0.067545 5 6 0 -2.388075 0.675098 -0.671087 6 6 0 -2.387857 -0.675874 -0.670864 7 1 0 -1.262427 -2.426925 0.021193 8 1 0 -1.788780 -1.144114 2.176141 9 1 0 -1.789285 1.144399 2.175754 10 1 0 -1.263197 2.426737 0.020382 11 1 0 -3.058928 1.279986 -1.293463 12 1 0 -3.058513 -1.281187 -1.293038 13 1 0 -0.029676 -1.140043 1.787841 14 1 0 -0.030157 1.140921 1.787565 15 6 0 1.351961 -1.140032 -0.228539 16 6 0 0.120191 -0.752106 -0.991638 17 6 0 0.120058 0.751956 -0.991768 18 6 0 1.351701 1.140199 -0.228621 19 8 0 2.008288 0.000173 0.268400 20 1 0 -0.045371 -1.285129 -1.943261 21 1 0 -0.045504 1.284798 -1.943491 22 8 0 1.823959 2.216404 0.103896 23 8 0 1.824486 -2.216114 0.103999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509702 0.000000 3 C 2.510349 1.522687 0.000000 4 C 2.641782 2.510325 1.509693 0.000000 5 C 2.389113 2.894033 2.513619 1.462492 0.000000 6 C 1.462494 2.513629 2.894028 2.389113 1.350973 7 H 1.107676 2.202489 3.498804 3.748238 3.371778 8 H 2.170645 1.121506 2.177718 3.279865 3.431529 9 H 3.279844 2.177722 1.121507 2.170641 2.946744 10 H 3.748231 3.498790 2.202496 1.107673 2.193563 11 H 3.420775 3.971023 3.445153 2.221632 1.096943 12 H 2.221631 3.445166 3.971014 3.420777 2.159482 13 H 2.147592 1.124677 2.176713 3.261551 3.860455 14 H 3.261625 2.176718 1.124677 2.147591 3.438275 15 C 2.677605 2.935558 3.477152 3.632446 4.180720 16 C 1.863299 2.693460 3.089553 2.728665 2.903629 17 C 2.728594 3.089416 2.693450 1.863371 2.529718 18 C 3.632203 3.476802 2.935487 2.677731 3.794472 19 O 3.570768 3.346288 3.346491 3.571012 4.546006 20 H 2.372331 3.565873 4.077840 3.523779 3.308955 21 H 3.523825 4.077761 3.565822 2.372347 2.734664 22 O 4.721480 4.337170 3.473179 3.253340 4.551643 23 O 3.253283 3.473440 4.337670 4.721778 5.167740 6 7 8 9 10 6 C 0.000000 7 H 2.193562 0.000000 8 H 2.946791 2.562509 0.000000 9 H 3.431460 4.204054 2.288513 0.000000 10 H 3.371777 4.853662 4.204106 2.562574 0.000000 11 H 2.159480 4.323994 4.419014 3.696734 2.503173 12 H 1.096943 2.503167 3.696784 4.418929 4.323995 13 H 3.438270 2.509340 1.801456 2.909532 4.167422 14 H 3.860488 4.167503 2.909489 1.801453 2.509312 15 C 3.794382 2.924634 3.955599 4.568006 4.429770 16 C 2.529628 2.396347 3.719229 4.156345 3.611508 17 C 2.903673 3.611460 4.156247 3.719247 2.396400 18 C 4.180669 4.429497 4.567667 3.955607 2.924871 19 O 4.545916 4.080380 4.400750 4.401001 4.080728 20 H 2.734489 2.577597 4.475359 5.090199 4.372293 21 H 3.309144 4.372388 5.090186 4.475340 2.577519 22 O 5.167681 5.576121 5.351557 4.300851 3.095440 23 O 4.551548 3.095211 4.301006 5.352061 5.576454 11 12 13 14 15 11 H 0.000000 12 H 2.561173 0.000000 13 H 4.952508 4.322684 0.000000 14 H 4.322676 4.952541 2.280964 0.000000 15 C 5.142616 4.539314 2.444322 3.343303 0.000000 16 C 3.785141 3.236500 2.810420 3.366025 1.500022 17 C 3.236632 3.785201 3.365755 2.810437 2.383218 18 C 4.539502 5.142575 3.342727 2.444287 2.280231 19 O 5.454724 5.454581 2.786053 2.786472 1.406337 20 H 4.010434 3.082504 3.733955 4.450283 2.216723 21 H 3.082740 4.010685 4.450049 3.733861 3.282342 22 O 5.164502 6.166288 4.187764 2.725647 3.405724 23 O 6.166307 5.164251 2.726017 4.188529 1.221398 16 17 18 19 20 16 C 0.000000 17 C 1.504062 0.000000 18 C 2.383197 1.500024 0.000000 19 O 2.391345 2.391363 1.406341 0.000000 20 H 1.103228 2.254422 3.282380 3.280390 0.000000 21 H 2.254430 1.103226 2.216725 3.280363 2.569926 22 O 3.593754 2.499673 1.221398 2.229959 4.466092 23 O 2.499672 3.593775 3.405730 2.229964 2.924786 21 22 23 21 H 0.000000 22 O 2.924820 0.000000 23 O 4.466034 4.432517 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430840 0.9007349 0.6835721 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 472.8003520452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.954751888996E-01 A.U. after 12 cycles Convg = 0.7238D-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 91.07 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 0.044725264 0.014076248 -0.029622003 2 6 0.001019828 0.000018455 -0.004240622 3 6 0.001019099 -0.000021469 -0.004238673 4 6 0.044733985 -0.014073312 -0.029613030 5 6 -0.002376570 -0.002548866 -0.002740716 6 6 -0.002380952 0.002548115 -0.002741357 7 1 0.000867047 0.000756029 -0.000766645 8 1 -0.001167944 -0.000472162 -0.002115398 9 1 -0.001168141 0.000470743 -0.002115451 10 1 0.000867903 -0.000756067 -0.000766368 11 1 -0.002120845 0.000791751 0.003089191 12 1 -0.002121022 -0.000791147 0.003089455 13 1 -0.000448927 0.000069207 0.001171033 14 1 -0.000449101 -0.000069146 0.001171243 15 6 -0.004948306 -0.000161710 0.003672061 16 6 -0.038013289 -0.011917628 0.037305289 17 6 -0.038017840 0.011915831 0.037296335 18 6 -0.004950062 0.000162779 0.003671190 19 8 -0.001276465 0.000001260 -0.008482415 20 1 0.001093137 0.001998354 0.000371906 21 1 0.001094001 -0.001998863 0.000371677 22 8 0.002010225 -0.001695832 -0.001883523 23 8 0.002008973 0.001697430 -0.001883180 ------------------------------------------------------------------- Cartesian Forces: Max 0.044733985 RMS 0.013414316 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.12255 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287226 -1.315945 0.057379 2 6 0 -1.030617 -0.761146 1.441744 3 6 0 -1.030923 0.761513 1.441519 4 6 0 -1.287670 1.315766 0.056972 5 6 0 -2.388799 0.674262 -0.671964 6 6 0 -2.388583 -0.675038 -0.671741 7 1 0 -1.258524 -2.423713 0.017802 8 1 0 -1.793861 -1.146120 2.166909 9 1 0 -1.794366 1.146399 2.166522 10 1 0 -1.259291 2.423525 0.016993 11 1 0 -3.067850 1.283442 -1.280379 12 1 0 -3.067436 -1.284641 -1.279954 13 1 0 -0.031623 -1.139843 1.792814 14 1 0 -0.032105 1.140720 1.792540 15 6 0 1.350103 -1.140088 -0.227117 16 6 0 0.106744 -0.756180 -0.978301 17 6 0 0.106609 0.756029 -0.978434 18 6 0 1.349842 1.140255 -0.227199 19 8 0 2.007964 0.000174 0.266070 20 1 0 -0.041425 -1.276910 -1.941475 21 1 0 -0.041555 1.276576 -1.941706 22 8 0 1.824504 2.215939 0.103357 23 8 0 1.825031 -2.215648 0.103460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513313 0.000000 3 C 2.509456 1.522659 0.000000 4 C 2.631711 2.509429 1.513303 0.000000 5 C 2.388792 2.893581 2.513613 1.468115 0.000000 6 C 1.468117 2.513623 2.893577 2.388793 1.349299 7 H 1.108847 2.200836 3.496347 3.739798 3.369087 8 H 2.176152 1.120986 2.178836 3.281607 3.424462 9 H 3.281587 2.178840 1.120986 2.176149 2.938242 10 H 3.739793 3.496332 2.200844 1.108843 2.193256 11 H 3.423016 3.967444 3.439508 2.226790 1.096531 12 H 2.226789 3.439522 3.967436 3.423018 2.160439 13 H 2.149253 1.124568 2.176502 3.258960 3.862951 14 H 3.259036 2.176507 1.124568 2.149251 3.441711 15 C 2.658452 2.931983 3.474150 3.615215 4.179611 16 C 1.824588 2.673992 3.074607 2.703543 2.892705 17 C 2.703472 3.074470 2.673983 1.824661 2.515487 18 C 3.614973 3.473800 2.931912 2.658577 3.793732 19 O 3.554434 3.345863 3.346066 3.554675 4.545969 20 H 2.355623 3.562399 4.071723 3.502697 3.305888 21 H 3.502743 4.071645 3.562353 2.355644 2.735797 22 O 4.707354 4.336592 3.472679 3.240076 4.553001 23 O 3.240020 3.472939 4.337092 4.707649 5.168097 6 7 8 9 10 6 C 0.000000 7 H 2.193256 0.000000 8 H 2.938290 2.556852 0.000000 9 H 3.424392 4.201170 2.292519 0.000000 10 H 3.369087 4.847239 4.201223 2.556918 0.000000 11 H 2.160437 4.324574 4.405635 3.677183 2.500770 12 H 1.096531 2.500764 3.677234 4.405549 4.324576 13 H 3.441706 2.510833 1.801519 2.910983 4.166329 14 H 3.862984 4.166412 2.910941 1.801516 2.510805 15 C 3.793645 2.917639 3.951697 4.565656 4.423558 16 C 2.515397 2.374205 3.695497 4.138108 3.600998 17 C 2.892749 3.600950 4.138012 3.695517 2.374257 18 C 4.179561 4.423287 4.565318 3.951706 2.917873 19 O 4.545881 4.075146 4.402392 4.402643 4.075491 20 H 2.735622 2.575899 4.468440 5.081424 4.360276 21 H 3.306078 4.360371 5.081413 4.468426 2.575825 22 O 5.168039 5.571244 5.352966 4.300788 3.091980 23 O 4.552907 3.091753 4.300940 5.353468 5.571575 11 12 13 14 15 11 H 0.000000 12 H 2.568083 0.000000 13 H 4.953333 4.321925 0.000000 14 H 4.321916 4.953366 2.280563 0.000000 15 C 5.147929 4.543569 2.447302 3.345385 0.000000 16 C 3.785414 3.231979 2.800968 3.360813 1.502533 17 C 3.232109 3.785474 3.360544 2.800987 2.388727 18 C 4.543754 5.147889 3.344808 2.447268 2.280343 19 O 5.459137 5.458995 2.791147 2.791565 1.405778 20 H 4.018918 3.097485 3.736817 4.448358 2.212261 21 H 3.097720 4.019168 4.448126 3.736729 3.273652 22 O 5.169082 6.172413 4.190554 2.730646 3.405464 23 O 6.172433 5.168834 2.731014 4.191319 1.221338 16 17 18 19 20 16 C 0.000000 17 C 1.512209 0.000000 18 C 2.388705 1.502535 0.000000 19 O 2.394821 2.394840 1.405783 0.000000 20 H 1.104907 2.254374 3.273691 3.271727 0.000000 21 H 2.254382 1.104905 2.212262 3.271698 2.553486 22 O 3.599190 2.500554 1.221338 2.229293 4.456795 23 O 2.500552 3.599213 3.405470 2.229299 2.923465 21 22 23 21 H 0.000000 22 O 2.923501 0.000000 23 O 4.456734 4.431587 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469084 0.9037263 0.6847103 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 473.1984073873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.104357641305 A.U. after 12 cycles Convg = 0.7686D-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 0.045438392 0.014668559 -0.030812812 2 6 0.001302082 0.000044635 -0.005159614 3 6 0.001301456 -0.000048030 -0.005157735 4 6 0.045448694 -0.014666283 -0.030804360 5 6 -0.001778772 -0.002079455 -0.002296593 6 6 -0.001783189 0.002079169 -0.002297125 7 1 0.001006769 0.000820302 -0.000862018 8 1 -0.001254395 -0.000484841 -0.002345069 9 1 -0.001254592 0.000483312 -0.002345161 10 1 0.001007681 -0.000820348 -0.000861716 11 1 -0.002099096 0.000818664 0.003258411 12 1 -0.002099283 -0.000817971 0.003258666 13 1 -0.000503945 0.000030546 0.001215996 14 1 -0.000504142 -0.000030527 0.001216211 15 6 -0.005706379 -0.000147172 0.004468871 16 6 -0.038769980 -0.011418025 0.038780320 17 6 -0.038775213 0.011416590 0.038771768 18 6 -0.005708388 0.000148283 0.004468104 19 8 -0.001206633 0.000001358 -0.009307572 20 1 0.000821886 0.002032485 0.000638357 21 1 0.000822722 -0.002033028 0.000638138 22 8 0.002147801 -0.001848687 -0.002232677 23 8 0.002146526 0.001850467 -0.002232389 ------------------------------------------------------------------- Cartesian Forces: Max 0.045448694 RMS 0.013778530 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.38788 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271620 -1.310859 0.046699 2 6 0 -1.030129 -0.761125 1.439824 3 6 0 -1.030435 0.761490 1.439601 4 6 0 -1.272061 1.310681 0.046295 5 6 0 -2.389308 0.673593 -0.672670 6 6 0 -2.389093 -0.674369 -0.672447 7 1 0 -1.254169 -2.420337 0.014110 8 1 0 -1.799172 -1.148121 2.156972 9 1 0 -1.799677 1.148394 2.156584 10 1 0 -1.254932 2.420149 0.013302 11 1 0 -3.076462 1.286926 -1.266905 12 1 0 -3.076049 -1.288121 -1.266479 13 1 0 -0.033751 -1.139810 1.797842 14 1 0 -0.034234 1.140688 1.797569 15 6 0 1.348031 -1.140138 -0.225454 16 6 0 0.093421 -0.759990 -0.964821 17 6 0 0.093284 0.759839 -0.964957 18 6 0 1.347769 1.140305 -0.225537 19 8 0 2.007665 0.000174 0.263581 20 1 0 -0.038604 -1.268720 -1.938667 21 1 0 -0.038730 1.268385 -1.938899 22 8 0 1.825071 2.215446 0.102740 23 8 0 1.825597 -2.215155 0.102843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517012 0.000000 3 C 2.508581 1.522615 0.000000 4 C 2.621540 2.508552 1.517002 0.000000 5 C 2.388466 2.892821 2.513155 1.473441 0.000000 6 C 1.473443 2.513165 2.892817 2.388467 1.347963 7 H 1.110094 2.199054 3.493724 3.731200 3.366395 8 H 2.181295 1.120488 2.179953 3.283064 3.416691 9 H 3.283046 2.179957 1.120489 2.181293 2.928784 10 H 3.731195 3.493709 2.199062 1.110091 2.192674 11 H 3.425127 3.963380 3.433291 2.231798 1.096118 12 H 2.231796 3.433306 3.963371 3.425130 2.161608 13 H 2.151298 1.124432 2.176387 3.256722 3.865296 14 H 3.256801 2.176392 1.124432 2.151296 3.444797 15 C 2.639278 2.927874 3.470691 3.597950 4.178196 16 C 1.786048 2.654182 3.059280 2.678539 2.881745 17 C 2.678470 3.059143 2.654175 1.786120 2.501226 18 C 3.597710 3.470340 2.927804 2.639400 3.792557 19 O 3.538299 3.345342 3.345545 3.538537 4.545704 20 H 2.337473 3.557383 4.064256 3.480632 3.301687 21 H 3.480677 4.064179 3.557341 2.337496 2.735384 22 O 4.693343 4.335889 3.472045 3.227075 4.554070 23 O 3.227020 3.472304 4.336387 4.693634 5.168337 6 7 8 9 10 6 C 0.000000 7 H 2.192674 0.000000 8 H 2.928832 2.550964 0.000000 9 H 3.416620 4.198050 2.296516 0.000000 10 H 3.366395 4.840486 4.198103 2.551032 0.000000 11 H 2.161605 4.324992 4.391339 3.656453 2.498219 12 H 1.096117 2.498213 3.656505 4.391252 4.324994 13 H 3.444793 2.512144 1.801598 2.912572 4.165234 14 H 3.865330 4.165317 2.912529 1.801595 2.512117 15 C 3.792472 2.909939 3.947266 4.562845 4.416793 16 C 2.501138 2.351821 3.671259 4.119335 3.589994 17 C 2.881790 3.589947 4.119240 3.671280 2.351873 18 C 4.178147 4.416525 4.562508 3.947276 2.910171 19 O 4.545617 4.069480 4.404034 4.404285 4.069822 20 H 2.735208 2.572384 4.459641 5.070987 4.347113 21 H 3.301878 4.347207 5.070977 4.459632 2.572313 22 O 5.168281 5.565974 5.354306 4.300660 3.088093 23 O 4.553977 3.087868 4.300809 5.354805 5.566302 11 12 13 14 15 11 H 0.000000 12 H 2.575047 0.000000 13 H 4.953768 4.320606 0.000000 14 H 4.320595 4.953801 2.280499 0.000000 15 C 5.152805 4.547319 2.450112 3.347454 0.000000 16 C 3.785403 3.227299 2.791548 3.355542 1.505065 17 C 3.227427 3.785462 3.355274 2.791568 2.393985 18 C 4.547501 5.152764 3.346877 2.450079 2.280443 19 O 5.463192 5.463051 2.796587 2.797005 1.405199 20 H 4.026310 3.110994 3.738735 4.445754 2.207802 21 H 3.111227 4.026559 4.445522 3.738651 3.264963 22 O 5.173306 6.178245 4.193607 2.735793 3.405176 23 O 6.178266 5.173061 2.736158 4.194371 1.221274 16 17 18 19 20 16 C 0.000000 17 C 1.519828 0.000000 18 C 2.393961 1.505068 0.000000 19 O 2.398155 2.398176 1.405204 0.000000 20 H 1.106623 2.254009 3.265004 3.263006 0.000000 21 H 2.254018 1.106621 2.207803 3.262976 2.537105 22 O 3.604374 2.501570 1.221274 2.228596 4.447476 23 O 2.501569 3.604399 3.405183 2.228603 2.922114 21 22 23 21 H 0.000000 22 O 2.922151 0.000000 23 O 4.447413 4.430602 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509061 0.9068118 0.6858683 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 473.6187001919 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.113394712747 A.U. after 12 cycles Convg = 0.6410D-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 0.045166077 0.014838417 -0.031238715 2 6 0.001538388 0.000068202 -0.006005095 3 6 0.001537914 -0.000071973 -0.006003381 4 6 0.045178393 -0.014837132 -0.031231443 5 6 -0.001207193 -0.001683474 -0.001843821 6 6 -0.001211713 0.001683643 -0.001844239 7 1 0.001121923 0.000858340 -0.000943295 8 1 -0.001322546 -0.000486035 -0.002541516 9 1 -0.001322746 0.000484422 -0.002541670 10 1 0.001122895 -0.000858419 -0.000942982 11 1 -0.002046309 0.000834980 0.003392183 12 1 -0.002046517 -0.000834196 0.003392428 13 1 -0.000555830 -0.000010785 0.001239290 14 1 -0.000556049 0.000010758 0.001239512 15 6 -0.006382573 -0.000133462 0.005212381 16 6 -0.038572784 -0.010759832 0.039451078 17 6 -0.038579124 0.010759032 0.039443543 18 6 -0.006384832 0.000134648 0.005211726 19 8 -0.001134868 0.000001468 -0.010041634 20 1 0.000575953 0.002042279 0.000862805 21 1 0.000576727 -0.002042833 0.000862629 22 8 0.002253054 -0.001973010 -0.002565008 23 8 0.002251760 0.001974962 -0.002564775 ------------------------------------------------------------------- Cartesian Forces: Max 0.045178393 RMS 0.013843600 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= -0.0026639492 Current lowest Hessian eigenvalue = 0.0002877362 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.65322 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256212 -1.305767 0.035955 2 6 0 -1.029566 -0.761096 1.437618 3 6 0 -1.029872 0.761460 1.437395 4 6 0 -1.256648 1.305589 0.035554 5 6 0 -2.389627 0.673052 -0.673221 6 6 0 -2.389414 -0.673827 -0.672998 7 1 0 -1.249376 -2.416845 0.010099 8 1 0 -1.804761 -1.150115 2.146258 9 1 0 -1.805268 1.150381 2.145869 10 1 0 -1.250135 2.416656 0.009292 11 1 0 -3.084855 1.290476 -1.252881 12 1 0 -3.084443 -1.291668 -1.252454 13 1 0 -0.036094 -1.139952 1.802952 14 1 0 -0.036578 1.140830 1.802679 15 6 0 1.345732 -1.140184 -0.223537 16 6 0 0.080273 -0.763561 -0.951193 17 6 0 0.080134 0.763410 -0.951331 18 6 0 1.345469 1.140352 -0.223620 19 8 0 2.007384 0.000175 0.260901 20 1 0 -0.036703 -1.260479 -1.934993 21 1 0 -0.036826 1.260141 -1.935225 22 8 0 1.825664 2.214924 0.102036 23 8 0 1.826190 -2.214632 0.102139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520755 0.000000 3 C 2.507726 1.522556 0.000000 4 C 2.611356 2.507696 1.520745 0.000000 5 C 2.388155 2.891744 2.512260 1.478548 0.000000 6 C 1.478550 2.512271 2.891740 2.388157 1.346879 7 H 1.111400 2.197188 3.490985 3.722528 3.363712 8 H 2.185980 1.120015 2.181068 3.284202 3.408146 9 H 3.284184 2.181072 1.120015 2.185979 2.918319 10 H 3.722523 3.490970 2.197196 1.111396 2.191899 11 H 3.427173 3.958782 3.426427 2.236657 1.095702 12 H 2.236655 3.426444 3.958773 3.427177 2.162962 13 H 2.153708 1.124272 2.176371 3.254861 3.867496 14 H 3.254944 2.176377 1.124272 2.153706 3.447569 15 C 2.620089 2.923215 3.466762 3.580687 4.176476 16 C 1.747753 2.634040 3.043594 2.653754 2.870807 17 C 2.653686 3.043457 2.634033 1.747823 2.487012 18 C 3.580451 3.466412 2.923145 2.620208 3.790970 19 O 3.522377 3.344736 3.344939 3.522612 4.545223 20 H 2.318165 3.551009 4.055567 3.457748 3.296492 21 H 3.457794 4.055491 3.550971 2.318189 2.733679 22 O 4.679486 4.335068 3.471286 3.214337 4.554895 23 O 3.214284 3.471544 4.335565 4.679774 5.168463 6 7 8 9 10 6 C 0.000000 7 H 2.191898 0.000000 8 H 2.918368 2.544844 0.000000 9 H 3.408075 4.194715 2.300496 0.000000 10 H 3.363713 4.833501 4.194769 2.544914 0.000000 11 H 2.162959 4.325313 4.375988 3.634347 2.495508 12 H 1.095702 2.495502 3.634400 4.375899 4.325316 13 H 3.447566 2.513331 1.801706 2.914308 4.164201 14 H 3.867531 4.164285 2.914266 1.801703 2.513303 15 C 3.790887 2.901557 3.942288 4.559559 4.409518 16 C 2.486926 2.329248 3.646502 4.100028 3.578588 17 C 2.870851 3.578542 4.099934 3.646524 2.329299 18 C 4.176427 4.409252 4.559222 3.942299 2.901785 19 O 4.545138 4.063418 4.405699 4.405949 4.063756 20 H 2.733503 2.567321 4.449136 5.059002 4.332895 21 H 3.296684 4.332989 5.058995 4.449130 2.567253 22 O 5.168408 5.560360 5.355587 4.300485 3.083802 23 O 4.554804 3.083581 4.300630 5.356083 5.560685 11 12 13 14 15 11 H 0.000000 12 H 2.582145 0.000000 13 H 4.953791 4.318675 0.000000 14 H 4.318662 4.953823 2.280782 0.000000 15 C 5.157302 4.550612 2.452774 3.349531 0.000000 16 C 3.785251 3.222590 2.782180 3.350249 1.507552 17 C 3.222715 3.785310 3.349981 2.782201 2.398978 18 C 4.550791 5.157262 3.348955 2.452742 2.280537 19 O 5.466929 5.466791 2.802429 2.802847 1.404593 20 H 4.032850 3.123387 3.739887 4.442575 2.203334 21 H 3.123619 4.033098 4.442344 3.739808 3.256211 22 O 5.177220 6.183848 4.196957 2.741133 3.404862 23 O 6.183869 5.176978 2.741496 4.197721 1.221205 16 17 18 19 20 16 C 0.000000 17 C 1.526971 0.000000 18 C 2.398952 1.507556 0.000000 19 O 2.401295 2.401318 1.404598 0.000000 20 H 1.108365 2.253302 3.256254 3.254149 0.000000 21 H 2.253309 1.108363 2.203335 3.254117 2.520621 22 O 3.609300 2.502669 1.221205 2.227863 4.438054 23 O 2.502667 3.609328 3.404869 2.227870 2.920734 21 22 23 21 H 0.000000 22 O 2.920773 0.000000 23 O 4.437988 4.429555 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550724 0.9099855 0.6870402 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 474.0603314000 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.122370980781 A.U. after 12 cycles Convg = 0.5540D-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=2.42D+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 0.043632362 0.014467834 -0.030706788 2 6 0.001708074 0.000087038 -0.006738248 3 6 0.001707809 -0.000091177 -0.006736817 4 6 0.043647018 -0.014467877 -0.030701374 5 6 -0.000680036 -0.001342628 -0.001380420 6 6 -0.000684726 0.001343230 -0.001380703 7 1 0.001206257 0.000862201 -0.001006384 8 1 -0.001370495 -0.000473562 -0.002694539 9 1 -0.001370699 0.000471900 -0.002694782 10 1 0.001207294 -0.000862337 -0.001006083 11 1 -0.001965076 0.000838406 0.003485336 12 1 -0.001965322 -0.000837528 0.003485563 13 1 -0.000603785 -0.000053392 0.001239520 14 1 -0.000604027 0.000053311 0.001239754 15 6 -0.006935487 -0.000125651 0.005885803 16 6 -0.037162032 -0.009858425 0.039082117 17 6 -0.037169770 0.009858522 0.039076234 18 6 -0.006938005 0.000126946 0.005885301 19 8 -0.001049578 0.000001597 -0.010661800 20 1 0.000366104 0.002024451 0.001033281 21 1 0.000366792 -0.002024989 0.001033181 22 8 0.002329317 -0.002060254 -0.002869171 23 8 0.002328012 0.002062383 -0.002868980 ------------------------------------------------------------------- Cartesian Forces: Max 0.043647018 RMS 0.013523154 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.91855 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241029 -1.300725 0.025187 2 6 0 -1.028937 -0.761060 1.435092 3 6 0 -1.029243 0.761422 1.434869 4 6 0 -1.241460 1.300547 0.024787 5 6 0 -2.389778 0.672606 -0.673622 6 6 0 -2.389567 -0.673382 -0.673399 7 1 0 -1.244123 -2.413290 0.005714 8 1 0 -1.810726 -1.152097 2.134611 9 1 0 -1.811234 1.152356 2.134222 10 1 0 -1.244877 2.413100 0.004909 11 1 0 -3.093173 1.294149 -1.238039 12 1 0 -3.092762 -1.295337 -1.237611 13 1 0 -0.038715 -1.140284 1.808204 14 1 0 -0.039200 1.141161 1.807932 15 6 0 1.343177 -1.140232 -0.221321 16 6 0 0.067379 -0.766892 -0.937399 17 6 0 0.067237 0.766742 -0.937540 18 6 0 1.342914 1.140400 -0.221404 19 8 0 2.007120 0.000175 0.257972 20 1 0 -0.035530 -1.252064 -1.930568 21 1 0 -0.035651 1.251724 -1.930801 22 8 0 1.826298 2.214364 0.101229 23 8 0 1.826823 -2.214072 0.101333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524484 0.000000 3 C 2.506892 1.522482 0.000000 4 C 2.601272 2.506860 1.524474 0.000000 5 C 2.387885 2.890322 2.510912 1.483482 0.000000 6 C 1.483483 2.510923 2.890318 2.387888 1.345988 7 H 1.112739 2.195287 3.488188 3.713886 3.361068 8 H 2.190049 1.119568 2.182181 3.284948 3.398679 9 H 3.284930 2.182186 1.119568 2.190049 2.906692 10 H 3.713882 3.488172 2.195296 1.112736 2.191009 11 H 3.429220 3.953553 3.418778 2.241342 1.095284 12 H 2.241339 3.418795 3.953545 3.429224 2.164502 13 H 2.156490 1.124083 2.176467 3.253433 3.869564 14 H 3.253518 2.176473 1.124083 2.156488 3.450054 15 C 2.600894 2.917944 3.462316 3.563470 4.174436 16 C 1.709820 2.613553 3.027538 2.629291 2.859958 17 C 2.629225 3.027401 2.613545 1.709886 2.472941 18 C 3.563238 3.461965 2.917874 2.601008 3.788974 19 O 3.506708 3.344059 3.344261 3.506938 4.544529 20 H 2.297950 3.543389 4.045708 3.434167 3.290403 21 H 3.434214 4.045633 3.543353 2.297974 2.730896 22 O 4.665847 4.334132 3.470410 3.201881 4.555514 23 O 3.201831 3.470666 4.334628 4.666130 5.168481 6 7 8 9 10 6 C 0.000000 7 H 2.191008 0.000000 8 H 2.906741 2.538473 0.000000 9 H 3.398606 4.191180 2.304454 0.000000 10 H 3.361069 4.826389 4.191235 2.538545 0.000000 11 H 2.164499 4.325622 4.359307 3.610487 2.492623 12 H 1.095283 2.492617 3.610542 4.359216 4.325625 13 H 3.450052 2.514462 1.801862 2.916215 4.163320 14 H 3.869599 4.163406 2.916172 1.801859 2.514434 15 C 3.788892 2.892463 3.936708 4.555749 4.401746 16 C 2.472858 2.306539 3.621176 4.080142 3.566835 17 C 2.860002 3.566790 4.080049 3.621197 2.306587 18 C 4.174388 4.401483 4.555414 3.936719 2.892687 19 O 4.544446 4.056972 4.407432 4.407682 4.057305 20 H 2.730721 2.560924 4.437003 5.045480 4.317640 21 H 3.290595 4.317733 5.045476 4.437001 2.560857 22 O 5.168427 5.554438 5.356832 4.300297 3.079104 23 O 4.555424 3.078886 4.300440 5.357326 5.554760 11 12 13 14 15 11 H 0.000000 12 H 2.589486 0.000000 13 H 4.953360 4.316043 0.000000 14 H 4.316028 4.953392 2.281445 0.000000 15 C 5.161504 4.553510 2.455320 3.351655 0.000000 16 C 3.785151 3.218054 2.772907 3.344977 1.509904 17 C 3.218175 3.785208 3.344709 2.772929 2.403652 18 C 4.553685 5.161464 3.351078 2.455289 2.280632 19 O 5.470412 5.470275 2.808791 2.809208 1.403948 20 H 4.038808 3.135080 3.740444 4.438910 2.198833 21 H 3.135309 4.039054 4.438678 3.740369 3.247297 22 O 5.180891 6.189316 4.200678 2.746758 3.404520 23 O 6.189337 5.180652 2.747119 4.201442 1.221127 16 17 18 19 20 16 C 0.000000 17 C 1.533634 0.000000 18 C 2.403623 1.509908 0.000000 19 O 2.404142 2.404167 1.403953 0.000000 20 H 1.110120 2.252164 3.247343 3.245031 0.000000 21 H 2.252171 1.110118 2.198834 3.244998 2.503788 22 O 3.613922 2.503786 1.221127 2.227083 4.428400 23 O 2.503784 3.613952 3.404528 2.227090 2.919322 21 22 23 21 H 0.000000 22 O 2.919362 0.000000 23 O 4.428331 4.428436 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594166 0.9132467 0.6882190 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 474.5234905156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.131012608404 A.U. after 12 cycles Convg = 0.4835D-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=9.04D-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 0.040525834 0.013425542 -0.029004612 2 6 0.001782683 0.000097177 -0.007312062 3 6 0.001782693 -0.000101674 -0.007311044 4 6 0.040542841 -0.013427183 -0.029001615 5 6 -0.000218955 -0.001041035 -0.000898720 6 6 -0.000223880 0.001042044 -0.000898840 7 1 0.001251457 0.000822160 -0.001045972 8 1 -0.001394350 -0.000443298 -0.002788755 9 1 -0.001394560 0.000441628 -0.002789119 10 1 0.001252563 -0.000822376 -0.001045711 11 1 -0.001855467 0.000823789 0.003527166 12 1 -0.001855769 -0.000822817 0.003527370 13 1 -0.000646554 -0.000096076 0.001213214 14 1 -0.000646818 0.000095934 0.001213464 15 6 -0.007310949 -0.000129294 0.006467678 16 6 -0.034252190 -0.008619447 0.037400143 17 6 -0.034261306 0.008620599 0.037396420 18 6 -0.007313730 0.000130748 0.006467388 19 8 -0.000926259 0.000001751 -0.011129931 20 1 0.000201490 0.001970929 0.001136852 21 1 0.000202073 -0.001971419 0.001136858 22 8 0.002380234 -0.002096481 -0.003130168 23 8 0.002378920 0.002098799 -0.003130004 ------------------------------------------------------------------- Cartesian Forces: Max 0.040542841 RMS 0.012722238 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18389 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226137 -1.295815 0.014438 2 6 0 -1.028251 -0.761020 1.432172 3 6 0 -1.028557 0.761380 1.431950 4 6 0 -1.226560 1.295635 0.014039 5 6 0 -2.389778 0.672237 -0.673861 6 6 0 -2.389569 -0.673012 -0.673638 7 1 0 -1.238340 -2.409745 0.000854 8 1 0 -1.817243 -1.154055 2.121759 9 1 0 -1.817751 1.154306 2.121367 10 1 0 -1.239088 2.409554 0.000049 11 1 0 -3.101629 1.298018 -1.221943 12 1 0 -3.101219 -1.299202 -1.221513 13 1 0 -0.041726 -1.140841 1.813700 14 1 0 -0.042212 1.141718 1.813429 15 6 0 1.340311 -1.140288 -0.218718 16 6 0 0.054867 -0.769946 -0.923410 17 6 0 0.054721 0.769796 -0.923551 18 6 0 1.340046 1.140457 -0.218801 19 8 0 2.006882 0.000176 0.254694 20 1 0 -0.034897 -1.243303 -1.925470 21 1 0 -0.035015 1.242961 -1.925703 22 8 0 1.826996 2.213759 0.100289 23 8 0 1.827521 -2.213466 0.100392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528114 0.000000 3 C 2.506078 1.522400 0.000000 4 C 2.591450 2.506044 1.528105 0.000000 5 C 2.387686 2.888486 2.509045 1.488257 0.000000 6 C 1.488257 2.509057 2.888483 2.387689 1.345248 7 H 1.114080 2.193423 3.485409 3.705423 3.358521 8 H 2.193240 1.119158 2.183290 3.285175 3.388013 9 H 3.285156 2.183294 1.119158 2.193243 2.893598 10 H 3.705419 3.485393 2.193431 1.114077 2.190094 11 H 3.431337 3.947513 3.410095 2.245782 1.094864 12 H 2.245778 3.410114 3.947504 3.431343 2.166250 13 H 2.159673 1.123860 2.176699 3.252542 3.871506 14 H 3.252632 2.176704 1.123860 2.159671 3.452259 15 C 2.581706 2.911936 3.457251 3.546368 4.172046 16 C 1.672443 2.592680 3.011061 2.605282 2.849290 17 C 2.605219 3.010923 2.592671 1.672502 2.459154 18 C 3.546141 3.456900 2.911865 2.581814 3.786542 19 O 3.491378 3.343337 3.343539 3.491601 4.543622 20 H 2.277071 3.534559 4.034648 3.409980 3.283486 21 H 3.410029 4.034573 3.534526 2.277093 2.727223 22 O 4.652536 4.333088 3.469424 3.189764 4.555961 23 O 3.189717 3.469679 4.333582 4.652812 5.168400 6 7 8 9 10 6 C 0.000000 7 H 2.190094 0.000000 8 H 2.893649 2.531822 0.000000 9 H 3.387938 4.187452 2.308362 0.000000 10 H 3.358522 4.819299 4.187508 2.531894 0.000000 11 H 2.166247 4.326036 4.340813 3.584232 2.489545 12 H 1.094864 2.489540 3.584290 4.340719 4.326039 13 H 3.452258 2.515633 1.802092 2.918326 4.162729 14 H 3.871542 4.162816 2.918283 1.802089 2.515605 15 C 3.786464 2.882564 3.930416 4.551321 4.393466 16 C 2.459075 2.283766 3.595189 4.059571 3.554760 17 C 2.849334 3.554717 4.059478 3.595209 2.283809 18 C 4.171999 4.393206 4.550987 3.930428 2.882783 19 O 4.543541 4.050137 4.409320 4.409570 4.050465 20 H 2.727049 2.553348 4.423210 5.030307 4.301286 21 H 3.283678 4.301380 5.030305 4.423210 2.553283 22 O 5.168348 5.548239 5.358077 4.300160 3.073964 23 O 4.555872 3.073749 4.300300 5.358567 5.548556 11 12 13 14 15 11 H 0.000000 12 H 2.597220 0.000000 13 H 4.952390 4.312551 0.000000 14 H 4.312534 4.952423 2.282559 0.000000 15 C 5.165523 4.556099 2.457793 3.353885 0.000000 16 C 3.785375 3.214009 2.763813 3.339786 1.511989 17 C 3.214125 3.785431 3.339518 2.763835 2.407894 18 C 4.556270 5.165482 3.353308 2.457763 2.280745 19 O 5.473731 5.473596 2.815885 2.816302 1.403243 20 H 4.044516 3.146587 3.740580 4.434833 2.194268 21 H 3.146813 4.044760 4.434601 3.740509 3.238085 22 O 5.184420 6.194784 4.204906 2.752827 3.404153 23 O 6.194805 5.184186 2.753185 4.205669 1.221030 16 17 18 19 20 16 C 0.000000 17 C 1.539742 0.000000 18 C 2.407862 1.511993 0.000000 19 O 2.406528 2.406555 1.403249 0.000000 20 H 1.111867 2.250431 3.238132 3.235462 0.000000 21 H 2.250436 1.111866 2.194268 3.235426 2.486263 22 O 3.618134 2.504842 1.221030 2.226241 4.418327 23 O 2.504840 3.618167 3.404161 2.226250 2.917865 21 22 23 21 H 0.000000 22 O 2.917905 0.000000 23 O 4.418256 4.427225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639663 0.9165998 0.6893948 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 475.0094973620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.138986907938 A.U. after 12 cycles Convg = 0.4362D-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=7.85D-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 0.035554131 0.011587723 -0.025938143 2 6 0.001720372 0.000091801 -0.007662996 3 6 0.001720727 -0.000096646 -0.007662519 4 6 0.035572905 -0.011591044 -0.025937799 5 6 0.000144883 -0.000765373 -0.000386648 6 6 0.000139673 0.000766753 -0.000386559 7 1 0.001245354 0.000727517 -0.001054470 8 1 -0.001386922 -0.000388770 -0.002800705 9 1 -0.001387137 0.000387146 -0.002801218 10 1 0.001246527 -0.000727826 -0.001054279 11 1 -0.001714944 0.000781971 0.003499292 12 1 -0.001715328 -0.000780907 0.003499468 13 1 -0.000682005 -0.000137332 0.001154072 14 1 -0.000682291 0.000137124 0.001154343 15 6 -0.007432310 -0.000150503 0.006924254 16 6 -0.029589635 -0.006964998 0.034123714 17 6 -0.029599543 0.006967138 0.034122324 18 6 -0.007435326 0.000152175 0.006924238 19 8 -0.000722568 0.000001928 -0.011383039 20 1 0.000092099 0.001868337 0.001158740 21 1 0.000092570 -0.001868746 0.001158867 22 8 0.002410040 -0.002058924 -0.003325542 23 8 0.002408729 0.002061457 -0.003325396 ------------------------------------------------------------------- Cartesian Forces: Max 0.035572905 RMS 0.011354629 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44921 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211674 -1.291177 0.003766 2 6 0 -1.027533 -0.760980 1.428721 3 6 0 -1.027839 0.761339 1.428499 4 6 0 -1.212089 1.290996 0.003366 5 6 0 -2.389642 0.671930 -0.673893 6 6 0 -2.389435 -0.672704 -0.673670 7 1 0 -1.231902 -2.406339 -0.004671 8 1 0 -1.824614 -1.155939 2.107241 9 1 0 -1.825123 1.156182 2.106846 10 1 0 -1.232644 2.406146 -0.005475 11 1 0 -3.110565 1.302181 -1.203868 12 1 0 -3.110158 -1.303359 -1.203437 13 1 0 -0.045331 -1.141700 1.819601 14 1 0 -0.045819 1.142575 1.819332 15 6 0 1.337038 -1.140367 -0.215558 16 6 0 0.042967 -0.772628 -0.909182 17 6 0 0.042816 0.772479 -0.909324 18 6 0 1.336772 1.140537 -0.215641 19 8 0 2.006701 0.000176 0.250890 20 1 0 -0.034573 -1.233951 -1.919746 21 1 0 -0.034689 1.233607 -1.919977 22 8 0 1.827807 2.213094 0.099158 23 8 0 1.828331 -2.212800 0.099261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531507 0.000000 3 C 2.505290 1.522319 0.000000 4 C 2.582172 2.505255 1.531498 0.000000 5 C 2.387596 2.886097 2.506502 1.492833 0.000000 6 C 1.492832 2.506515 2.886094 2.387601 1.344634 7 H 1.115378 2.191708 3.482786 3.697397 3.356183 8 H 2.195128 1.118803 2.184375 3.284656 3.375658 9 H 3.284635 2.184380 1.118803 2.195134 2.878487 10 H 3.697394 3.482769 2.191716 1.115375 2.189277 11 H 3.433609 3.940327 3.399943 2.249833 1.094450 12 H 2.249828 3.399964 3.940319 3.433615 2.168254 13 H 2.163321 1.123590 2.177117 3.252390 3.873314 14 H 3.252483 2.177122 1.123590 2.163319 3.454155 15 C 2.562574 2.904959 3.451384 3.529519 4.169249 16 C 1.635999 2.571361 2.994066 2.581947 2.838960 17 C 2.581889 2.993926 2.571349 1.636047 2.445892 18 C 3.529299 3.451033 2.904887 2.562674 3.783615 19 O 3.476580 3.342637 3.342838 3.476794 4.542500 20 H 2.255823 3.524471 4.022250 3.385301 3.275802 21 H 3.385354 4.022176 3.524440 2.255840 2.722868 22 O 4.639769 4.331953 3.468350 3.178114 4.556278 23 O 3.178073 3.468603 4.332445 4.640037 5.168243 6 7 8 9 10 6 C 0.000000 7 H 2.189277 0.000000 8 H 2.878542 2.524872 0.000000 9 H 3.375580 4.183536 2.312121 0.000000 10 H 3.356184 4.812486 4.183593 2.524944 0.000000 11 H 2.168250 4.326728 4.319660 3.554504 2.486257 12 H 1.094449 2.486253 3.554566 4.319563 4.326731 13 H 3.454154 2.516989 1.802439 2.920690 4.162671 14 H 3.873349 4.162760 2.920645 1.802436 2.516960 15 C 3.783540 2.871691 3.923223 4.546093 4.384650 16 C 2.445819 2.261071 3.568416 4.038130 3.542383 17 C 2.839002 3.542342 4.038038 3.568431 2.261108 18 C 4.169203 4.384395 4.545761 3.923235 2.871904 19 O 4.542422 4.042917 4.411532 4.411780 4.043238 20 H 2.722697 2.544720 4.407601 5.013207 4.283703 21 H 3.275994 4.283798 5.013207 4.407602 2.544654 22 O 5.168193 5.541819 5.359380 4.300206 3.068318 23 O 4.556191 3.068108 4.300342 5.359867 5.542130 11 12 13 14 15 11 H 0.000000 12 H 2.605540 0.000000 13 H 4.950715 4.307906 0.000000 14 H 4.307886 4.950747 2.284274 0.000000 15 C 5.169523 4.558511 2.460248 3.356322 0.000000 16 C 3.786348 3.210990 2.755044 3.334768 1.513594 17 C 3.211098 3.786403 3.334498 2.755066 2.411493 18 C 4.558676 5.169482 3.355745 2.460219 2.280904 19 O 5.477039 5.476908 2.824105 2.824522 1.402448 20 H 4.050454 3.158660 3.740500 4.430430 2.189596 21 H 3.158881 4.050696 4.430197 3.740434 3.228379 22 O 5.187982 6.200458 4.209894 2.759617 3.403763 23 O 6.200479 5.187753 2.759970 4.210656 1.220899 16 17 18 19 20 16 C 0.000000 17 C 1.545107 0.000000 18 C 2.411458 1.513600 0.000000 19 O 2.408163 2.408193 1.402455 0.000000 20 H 1.113584 2.247822 3.228429 3.225141 0.000000 21 H 2.247825 1.113583 2.189596 3.225103 2.467559 22 O 3.621731 2.505713 1.220898 2.225316 4.407556 23 O 2.505710 3.621768 3.403772 2.225325 2.916325 21 22 23 21 H 0.000000 22 O 2.916366 0.000000 23 O 4.407482 4.425894 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687745 0.9200513 0.6905473 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 475.5204524199 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.145916461805 A.U. after 12 cycles Convg = 0.4132D-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=3.39D-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 84.27 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 0.028536014 0.008878269 -0.021398323 2 6 0.001456770 0.000060045 -0.007696739 3 6 0.001457512 -0.000065214 -0.007696899 4 6 0.028555118 -0.008883018 -0.021400331 5 6 0.000361998 -0.000503856 0.000172132 6 6 0.000356506 0.000505563 0.000172490 7 1 0.001169557 0.000568978 -0.001020438 8 1 -0.001335210 -0.000300727 -0.002693818 9 1 -0.001335423 0.000299214 -0.002694499 10 1 0.001170778 -0.000569374 -0.001020343 11 1 -0.001537066 0.000697323 0.003370953 12 1 -0.001537558 -0.000696180 0.003371098 13 1 -0.000706328 -0.000174425 0.001051461 14 1 -0.000706631 0.000174141 0.001051753 15 6 -0.007183161 -0.000195379 0.007195301 16 6 -0.023054444 -0.004877481 0.029011390 17 6 -0.023063796 0.004880174 0.029011971 18 6 -0.007186304 0.000197317 0.007195627 19 8 -0.000367245 0.000002135 -0.011313553 20 1 0.000050561 0.001696366 0.001083103 21 1 0.000050926 -0.001696663 0.001083342 22 8 0.002424350 -0.001909349 -0.003417911 23 8 0.002423076 0.001912143 -0.003417767 ------------------------------------------------------------------- Cartesian Forces: Max 0.029011971 RMS 0.009373268 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.71447 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197970 -1.287097 -0.006722 2 6 0 -1.026859 -0.760958 1.424474 3 6 0 -1.027164 0.761313 1.424252 4 6 0 -1.198375 1.286913 -0.007123 5 6 0 -2.389400 0.671684 -0.673590 6 6 0 -2.389197 -0.672457 -0.673367 7 1 0 -1.224623 -2.403338 -0.011202 8 1 0 -1.833395 -1.157591 2.090296 9 1 0 -1.833907 1.157824 2.089896 10 1 0 -1.225358 2.403142 -0.012006 11 1 0 -3.120597 1.306737 -1.182538 12 1 0 -3.120193 -1.307908 -1.182107 13 1 0 -0.049936 -1.143015 1.826161 14 1 0 -0.050426 1.143888 1.825894 15 6 0 1.333205 -1.140498 -0.211506 16 6 0 0.032142 -0.774741 -0.894695 17 6 0 0.031987 0.774593 -0.894836 18 6 0 1.332937 1.140669 -0.211588 19 8 0 2.006684 0.000177 0.246233 20 1 0 -0.034165 -1.223664 -1.913433 21 1 0 -0.034279 1.223318 -1.913663 22 8 0 1.828835 2.212359 0.097729 23 8 0 1.829359 -2.212064 0.097832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534413 0.000000 3 C 2.504565 1.522271 0.000000 4 C 2.574010 2.504529 1.534406 0.000000 5 C 2.387685 2.882855 2.502930 1.497072 0.000000 6 C 1.497070 2.502945 2.882852 2.387691 1.344141 7 H 1.116568 2.190363 3.480594 3.690346 3.354284 8 H 2.194999 1.118542 2.185364 3.282989 3.360722 9 H 3.282966 2.185369 1.118542 2.195007 2.860378 10 H 3.690344 3.480575 2.190369 1.116566 2.188752 11 H 3.436134 3.931363 3.387521 2.253204 1.094061 12 H 2.253198 3.387545 3.931354 3.436141 2.170583 13 H 2.167534 1.123254 2.177837 3.253366 3.874917 14 H 3.253464 2.177843 1.123254 2.167532 3.455604 15 C 2.543674 2.896616 3.444406 3.513260 4.165971 16 C 1.601307 2.549553 2.976425 2.559760 2.829293 17 C 2.559709 2.976285 2.549538 1.601342 2.433650 18 C 3.513049 3.444056 2.896543 2.543764 3.780104 19 O 3.462784 3.342149 3.342348 3.462987 4.541206 20 H 2.234729 3.512999 4.008281 3.360416 3.267519 21 H 3.360474 4.008208 3.512968 2.234739 2.718212 22 O 4.628029 4.330803 3.467265 3.167245 4.556547 23 O 3.167210 3.467516 4.331291 4.628286 5.168077 6 7 8 9 10 6 C 0.000000 7 H 2.188753 0.000000 8 H 2.860438 2.517694 0.000000 9 H 3.360640 4.179440 2.315415 0.000000 10 H 3.354285 4.806479 4.179498 2.517765 0.000000 11 H 2.170579 4.327979 4.294327 3.519456 2.482777 12 H 1.094061 2.482774 3.519526 4.294225 4.327982 13 H 3.455605 2.518771 1.802972 2.923349 4.163616 14 H 3.874954 4.163709 2.923302 1.802969 2.518742 15 C 3.780033 2.859610 3.914836 4.539750 4.375320 16 C 2.433584 2.238827 3.540760 4.015561 3.529785 17 C 2.829334 3.529748 4.015470 3.540770 2.238855 18 C 4.165927 4.375072 4.539420 3.914847 2.859815 19 O 4.541130 4.035406 4.414431 4.414677 4.035718 20 H 2.718044 2.535212 4.389925 4.993716 4.264749 21 H 3.267711 4.264846 4.993720 4.389925 2.535143 22 O 5.168031 5.535352 5.360860 4.300750 3.062112 23 O 4.556462 3.061908 4.300883 5.361341 5.535655 11 12 13 14 15 11 H 0.000000 12 H 2.614645 0.000000 13 H 4.947981 4.301551 0.000000 14 H 4.301527 4.948014 2.286903 0.000000 15 C 5.173801 4.561014 2.462756 3.359144 0.000000 16 C 3.788822 3.209998 2.746893 3.330099 1.514362 17 C 3.210099 3.788875 3.329828 2.746915 2.414060 18 C 4.561172 5.173761 3.358567 2.462729 2.281168 19 O 5.480647 5.480521 2.834210 2.834626 1.401513 20 H 4.057486 3.172617 3.740497 4.425848 2.184760 21 H 3.172832 4.057727 4.425614 3.740435 3.217916 22 O 5.191927 6.206700 4.216135 2.767635 3.403370 23 O 6.206720 5.191705 2.767984 4.216895 1.220701 16 17 18 19 20 16 C 0.000000 17 C 1.549334 0.000000 18 C 2.414021 1.514368 0.000000 19 O 2.408533 2.408566 1.401520 0.000000 20 H 1.115238 2.243869 3.217968 3.213567 0.000000 21 H 2.243869 1.115237 2.184759 3.213527 2.446982 22 O 3.624331 2.506196 1.220701 2.224283 4.395656 23 O 2.506192 3.624370 3.403380 2.224293 2.914592 21 22 23 21 H 0.000000 22 O 2.914634 0.000000 23 O 4.395579 4.424423 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739235 0.9235909 0.6916241 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 476.0567602484 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.151421212298 A.U. after 12 cycles Convg = 0.3744D-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=5.37D-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 0.019607528 0.005365498 -0.015507071 2 6 0.000890367 -0.000013176 -0.007260119 3 6 0.000891488 0.000007735 -0.007260933 4 6 0.019624538 -0.005370958 -0.015510407 5 6 0.000346923 -0.000245996 0.000795339 6 6 0.000341262 0.000247982 0.000796044 7 1 0.000996451 0.000345765 -0.000926103 8 1 -0.001215336 -0.000168092 -0.002410056 9 1 -0.001215523 0.000166769 -0.002410878 10 1 0.000997670 -0.000346206 -0.000926113 11 1 -0.001307387 0.000543103 0.003089342 12 1 -0.001308011 -0.000541915 0.003089459 13 1 -0.000712190 -0.000201056 0.000887515 14 1 -0.000712501 0.000200686 0.000887815 15 6 -0.006374317 -0.000267262 0.007160987 16 6 -0.014887192 -0.002494103 0.021974744 17 6 -0.014893882 0.002496441 0.021976233 18 6 -0.006377329 0.000269493 0.007161657 19 8 0.000261414 0.000002332 -0.010725808 20 1 0.000092137 0.001424503 0.000897138 21 1 0.000092434 -0.001424674 0.000897433 22 8 0.002431306 -0.001582380 -0.003338184 23 8 0.002430150 0.001585509 -0.003338033 ------------------------------------------------------------------- Cartesian Forces: Max 0.021976233 RMS 0.006838646 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26509 NET REACTION COORDINATE UP TO THIS POINT = 3.97957 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185893 -1.284251 -0.016771 2 6 0 -1.026532 -0.761002 1.418932 3 6 0 -1.026836 0.761353 1.418708 4 6 0 -1.186286 1.284062 -0.017175 5 6 0 -2.389189 0.671516 -0.672583 6 6 0 -2.388990 -0.672287 -0.672359 7 1 0 -1.216403 -2.401371 -0.019347 8 1 0 -1.844629 -1.158494 2.069840 9 1 0 -1.845142 1.158716 2.069432 10 1 0 -1.217126 2.401171 -0.020151 11 1 0 -3.132948 1.311629 -1.155688 12 1 0 -3.132551 -1.312788 -1.155255 13 1 0 -0.056412 -1.145117 1.833702 14 1 0 -0.056905 1.145986 1.833438 15 6 0 1.328639 -1.140750 -0.205860 16 6 0 0.023447 -0.775903 -0.880137 17 6 0 0.023288 0.775757 -0.880276 18 6 0 1.328369 1.140923 -0.205942 19 8 0 2.007203 0.000179 0.240091 20 1 0 -0.032687 -1.212087 -1.906665 21 1 0 -0.032798 1.211741 -1.906893 22 8 0 1.830342 2.211589 0.095793 23 8 0 1.830866 -2.211291 0.095897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536368 0.000000 3 C 2.504075 1.522355 0.000000 4 C 2.568313 2.504039 1.536362 0.000000 5 C 2.388103 2.878085 2.497514 1.500583 0.000000 6 C 1.500579 2.497530 2.878081 2.388110 1.343804 7 H 1.117540 2.189864 3.479477 3.685557 3.353324 8 H 2.191732 1.118465 2.185994 3.279501 3.341611 9 H 3.279472 2.185999 1.118465 2.191741 2.837604 10 H 3.685555 3.479457 2.189870 1.117539 2.188860 11 H 3.439003 3.919369 3.371353 2.255320 1.093760 12 H 2.255313 3.371382 3.919359 3.439012 2.173251 13 H 2.172403 1.122814 2.179121 3.256266 3.876012 14 H 3.256369 2.179127 1.122814 2.172403 3.456127 15 C 2.525711 2.886345 3.435911 3.498594 4.162257 16 C 1.570453 2.527527 2.958198 2.540002 2.821155 17 C 2.539959 2.958058 2.527508 1.570473 2.423643 18 C 3.498395 3.435563 2.886270 2.525788 3.776021 19 O 3.451319 3.342546 3.342741 3.451509 4.540037 20 H 2.215128 3.500114 3.992606 3.336424 3.259451 21 H 3.336490 3.992534 3.500083 2.215129 2.714396 22 O 4.618575 4.329980 3.466520 3.158023 4.557047 23 O 3.157996 3.466769 4.330463 4.618819 5.168173 6 7 8 9 10 6 C 0.000000 7 H 2.188862 0.000000 8 H 2.837671 2.510799 0.000000 9 H 3.341521 4.175228 2.317210 0.000000 10 H 3.353325 4.802542 4.175289 2.510867 0.000000 11 H 2.173247 4.330218 4.262077 3.476093 2.479299 12 H 1.093760 2.479299 3.476173 4.261966 4.330220 13 H 3.456130 2.521417 1.803790 2.926221 4.166555 14 H 3.876050 4.166652 2.926170 1.803787 2.521388 15 C 3.775956 2.846259 3.904965 4.531819 4.365846 16 C 2.423584 2.218182 3.512612 3.991783 3.517442 17 C 2.821196 3.517410 3.991694 3.512615 2.218200 18 C 4.162215 4.365608 4.531492 3.904973 2.846451 19 O 4.539966 4.028199 4.418950 4.419192 4.028497 20 H 2.714233 2.525381 4.370194 4.971423 4.244698 21 H 3.259644 4.244800 4.971433 4.370190 2.525306 22 O 5.168130 5.529495 5.362810 4.302671 3.055560 23 O 4.556966 3.055366 4.302801 5.363285 5.529786 11 12 13 14 15 11 H 0.000000 12 H 2.624417 0.000000 13 H 4.943392 4.292389 0.000000 14 H 4.292360 4.943425 2.291102 0.000000 15 C 5.179005 4.564335 2.465401 3.362682 0.000000 16 C 3.794278 3.213138 2.740003 3.326199 1.513700 17 C 3.213228 3.794331 3.325926 2.740027 2.414908 18 C 4.564483 5.178966 3.362104 2.465376 2.281674 19 O 5.485367 5.485247 2.847772 2.848187 1.400372 20 H 4.067521 3.191224 3.741042 4.421478 2.179687 21 H 3.191429 4.067760 4.421242 3.740987 3.206436 22 O 5.197152 6.214230 4.224647 2.777881 3.403069 23 O 6.214248 5.196941 2.778222 4.225404 1.220388 16 17 18 19 20 16 C 0.000000 17 C 1.551660 0.000000 18 C 2.414867 1.513707 0.000000 19 O 2.406761 2.406795 1.400378 0.000000 20 H 1.116767 2.237886 3.206492 3.199891 0.000000 21 H 2.237883 1.116767 2.179684 3.199847 2.423828 22 O 3.625247 2.505947 1.220388 2.223159 4.382040 23 O 2.505942 3.625288 3.403080 2.223170 2.912300 21 22 23 21 H 0.000000 22 O 2.912342 0.000000 23 O 4.381958 4.422880 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794802 0.9270826 0.6924524 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 476.6025260429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.155227695006 A.U. after 12 cycles Convg = 0.3937D-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=4.41D-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 0.009788652 0.001543538 -0.008997440 2 6 -0.000119029 -0.000136956 -0.006098363 3 6 -0.000117674 0.000131395 -0.006099636 4 6 0.009800770 -0.001548536 -0.009000519 5 6 -0.000053013 0.000009655 0.001473238 6 6 -0.000058468 -0.000007453 0.001474351 7 1 0.000691960 0.000088290 -0.000746118 8 1 -0.000986045 0.000009719 -0.001866597 9 1 -0.000986151 -0.000010761 -0.001867448 10 1 0.000693068 -0.000088696 -0.000746198 11 1 -0.000994032 0.000279064 0.002565749 12 1 -0.000994780 -0.000277910 0.002565857 13 1 -0.000683756 -0.000200583 0.000635247 14 1 -0.000684049 0.000200117 0.000635521 15 6 -0.004702300 -0.000354682 0.006559206 16 6 -0.006281042 -0.000329470 0.013445905 17 6 -0.006283053 0.000330225 0.013446692 18 6 -0.004704634 0.000357147 0.006560073 19 8 0.001352053 0.000002447 -0.009254859 20 1 0.000222950 0.001012532 0.000607912 21 1 0.000223242 -0.001012616 0.000608147 22 8 0.002438086 -0.000981639 -0.002950436 23 8 0.002437245 0.000985172 -0.002950286 ------------------------------------------------------------------- Cartesian Forces: Max 0.013446692 RMS 0.004097472 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 4.24393 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177747 -1.284135 -0.025751 2 6 0 -1.027815 -0.761253 1.411505 3 6 0 -1.028118 0.761596 1.411279 4 6 0 -1.178125 1.283940 -0.026159 5 6 0 -2.389737 0.671479 -0.669796 6 6 0 -2.389546 -0.672247 -0.669570 7 1 0 -1.208348 -2.401815 -0.029723 8 1 0 -1.859686 -1.157229 2.046050 9 1 0 -1.860201 1.157436 2.045630 10 1 0 -1.209054 2.401609 -0.030528 11 1 0 -3.149668 1.315707 -1.121003 12 1 0 -3.149283 -1.316850 -1.120567 13 1 0 -0.066428 -1.148436 1.841910 14 1 0 -0.066924 1.149297 1.841651 15 6 0 1.323803 -1.141255 -0.197533 16 6 0 0.019098 -0.775673 -0.866850 17 6 0 0.018939 0.775527 -0.866989 18 6 0 1.323530 1.141432 -0.197614 19 8 0 2.009691 0.000181 0.231593 20 1 0 -0.027404 -1.200087 -1.900115 21 1 0 -0.027509 1.199738 -1.900341 22 8 0 1.833042 2.211096 0.093083 23 8 0 1.833566 -2.210795 0.093187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536746 0.000000 3 C 2.504488 1.522849 0.000000 4 C 2.568076 2.504453 1.536742 0.000000 5 C 2.389172 2.870429 2.488574 1.502458 0.000000 6 C 1.502454 2.488595 2.870422 2.389181 1.343725 7 H 1.118106 2.191158 3.480824 3.685881 3.354178 8 H 2.184836 1.118684 2.185481 3.273818 3.316767 9 H 3.273780 2.185486 1.118684 2.184843 2.808932 10 H 3.685881 3.480805 2.191162 1.118105 2.189984 11 H 3.441981 3.902514 3.349697 2.255365 1.093670 12 H 2.255360 3.349731 3.902502 3.441991 2.175674 13 H 2.177522 1.122242 2.181402 3.262210 3.875374 14 H 3.262317 2.181408 1.122241 2.177524 3.454148 15 C 2.511508 2.874632 3.426463 3.488637 4.159257 16 C 1.548683 2.507416 2.941042 2.526285 2.817014 17 C 2.526251 2.940905 2.507395 1.548691 2.418973 18 C 3.488452 3.426120 2.874554 2.511570 3.772554 19 O 3.446078 3.346404 3.346594 3.446251 4.540717 20 H 2.200816 3.487151 3.976802 3.317569 3.255313 21 H 3.317644 3.976735 3.487121 2.200810 2.715404 22 O 4.614718 4.331005 3.467698 3.152930 4.558978 23 O 3.152911 3.467944 4.331478 4.614943 5.169713 6 7 8 9 10 6 C 0.000000 7 H 2.189987 0.000000 8 H 2.809013 2.506405 0.000000 9 H 3.316663 4.171363 2.314665 0.000000 10 H 3.354180 4.803425 4.171430 2.506470 0.000000 11 H 2.175670 4.333543 4.220153 3.422767 2.476752 12 H 1.093670 2.476756 3.422864 4.220027 4.333545 13 H 3.454152 2.525461 1.804862 2.928510 4.173062 14 H 3.875413 4.173163 2.928453 1.804859 2.525431 15 C 3.772498 2.833542 3.894678 4.522570 4.358342 16 C 2.418922 2.202668 3.487177 3.968780 3.507551 17 C 2.817059 3.507528 3.968699 3.487173 2.202675 18 C 4.159219 4.358118 4.522249 3.894681 2.833716 19 O 4.540653 4.024133 4.427632 4.427870 4.024410 20 H 2.715248 2.517369 4.351013 4.948329 4.226567 21 H 3.255509 4.226675 4.948350 4.351004 2.517288 22 O 5.169677 5.526671 5.366185 4.308443 3.050561 23 O 4.558903 3.050383 4.308571 5.366650 5.526944 11 12 13 14 15 11 H 0.000000 12 H 2.632558 0.000000 13 H 4.935305 4.278859 0.000000 14 H 4.278823 4.935338 2.297734 0.000000 15 C 5.186656 4.570703 2.468222 3.367346 0.000000 16 C 3.805200 3.224265 2.735626 3.323987 1.511254 17 C 3.224343 3.805256 3.323712 2.735655 2.413482 18 C 4.570834 5.186623 3.366769 2.468202 2.282687 19 O 5.493551 5.493443 2.867527 2.867940 1.399096 20 H 4.084700 3.219854 3.742585 4.418368 2.174398 21 H 3.220046 4.084941 4.418131 3.742539 3.194659 22 O 5.206067 6.224382 4.237080 2.791913 3.403240 23 O 6.224395 5.205874 2.792242 4.237830 1.219956 16 17 18 19 20 16 C 0.000000 17 C 1.551200 0.000000 18 C 2.413444 1.511261 0.000000 19 O 2.402287 2.402319 1.399102 0.000000 20 H 1.118001 2.229920 3.194721 3.183485 0.000000 21 H 2.229916 1.118002 2.174393 3.183435 2.399825 22 O 3.623901 2.504710 1.219955 2.222282 4.366952 23 O 2.504703 3.623938 3.403252 2.222294 2.908263 21 22 23 21 H 0.000000 22 O 2.908305 0.000000 23 O 4.366863 4.421891 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850809 0.9296984 0.6924135 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 477.0509795718 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.157412328305 A.U. after 12 cycles Convg = 0.3925D-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=6.82D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.23D-08 Max=6.70D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=6.24D-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 0.002211978 -0.001007770 -0.003926197 2 6 -0.001518481 -0.000249343 -0.004002072 3 6 -0.001517193 0.000244073 -0.004003257 4 6 0.002218513 0.001004266 -0.003927942 5 6 -0.000970240 0.000207203 0.001986479 6 6 -0.000974693 -0.000204900 0.001987934 7 1 0.000281893 -0.000084928 -0.000476593 8 1 -0.000627804 0.000152267 -0.001060599 9 1 -0.000627757 -0.000152968 -0.001061235 10 1 0.000282735 0.000084633 -0.000476634 11 1 -0.000565611 -0.000077960 0.001727898 12 1 -0.000566354 0.000078946 0.001728052 13 1 -0.000585986 -0.000136620 0.000297970 14 1 -0.000586200 0.000136074 0.000298157 15 6 -0.001999048 -0.000384348 0.004904021 16 6 -0.000436367 0.000513563 0.005564009 17 6 -0.000434570 -0.000514810 0.005563236 18 6 -0.001999976 0.000386741 0.004904569 19 8 0.002887680 0.000002240 -0.006496118 20 1 0.000363467 0.000477936 0.000300113 21 1 0.000363790 -0.000478067 0.000300163 22 8 0.002400185 -0.000155434 -0.002066058 23 8 0.002400039 0.000159207 -0.002065895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496118 RMS 0.002054793 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26177 NET REACTION COORDINATE UP TO THIS POINT = 4.50570 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175840 -1.287033 -0.033142 2 6 0 -1.033633 -0.761794 1.403512 3 6 0 -1.033932 0.762123 1.403284 4 6 0 -1.176205 1.286830 -0.033554 5 6 0 -2.393222 0.671557 -0.664026 6 6 0 -2.393040 -0.672318 -0.663796 7 1 0 -1.204601 -2.404833 -0.040861 8 1 0 -1.877265 -1.153645 2.025467 9 1 0 -1.877780 1.153835 2.025033 10 1 0 -1.205284 2.404619 -0.041666 11 1 0 -3.169973 1.316244 -1.084803 12 1 0 -3.169609 -1.317365 -1.084359 13 1 0 -0.080460 -1.151784 1.847869 14 1 0 -0.080958 1.152629 1.847614 15 6 0 1.321866 -1.141929 -0.187789 16 6 0 0.019961 -0.774913 -0.857700 17 6 0 0.019807 0.774762 -0.857842 18 6 0 1.321592 1.142111 -0.187869 19 8 0 2.017110 0.000185 0.221643 20 1 0 -0.015982 -1.192358 -1.894977 21 1 0 -0.016078 1.192003 -1.895205 22 8 0 1.837997 2.211550 0.090116 23 8 0 1.838521 -2.211241 0.090220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536254 0.000000 3 C 2.506491 1.523917 0.000000 4 C 2.573863 2.506461 1.536250 0.000000 5 C 2.390838 2.859666 2.475812 1.502394 0.000000 6 C 1.502390 2.475835 2.859654 2.390848 1.343875 7 H 1.118197 2.194316 3.484867 3.691780 3.356386 8 H 2.178913 1.118968 2.183687 3.269093 3.291040 9 H 3.269043 2.183691 1.118968 2.178916 2.780164 10 H 3.691779 3.484850 2.194319 1.118197 2.191354 11 H 3.443778 3.882512 3.325703 2.254130 1.093626 12 H 2.254128 3.325741 3.882494 3.443789 2.176067 13 H 2.180906 1.121644 2.183989 3.269136 3.870795 14 H 3.269245 2.183995 1.121643 2.180910 3.447656 15 C 2.506692 2.867947 3.421507 3.487552 4.161419 16 C 1.540163 2.494657 2.930054 2.522065 2.820148 17 C 2.522042 2.929926 2.494638 1.540165 2.422999 18 C 3.487384 3.421175 2.867866 2.506740 3.774651 19 O 3.452068 3.359235 3.359417 3.452222 4.548206 20 H 2.195601 3.478654 3.966705 3.310195 3.262007 21 H 3.310278 3.966646 3.478628 2.195594 2.727174 22 O 4.619360 4.337286 3.474655 3.155284 4.565471 23 O 3.155274 3.474897 4.337744 4.619567 5.175622 6 7 8 9 10 6 C 0.000000 7 H 2.191357 0.000000 8 H 2.780258 2.507521 0.000000 9 H 3.290917 4.169558 2.307480 0.000000 10 H 3.356390 4.809452 4.169633 2.507580 0.000000 11 H 2.176063 4.335772 4.176748 3.371531 2.476429 12 H 1.093626 2.476436 3.371643 4.176598 4.335775 13 H 3.447663 2.530044 1.805562 2.928759 4.181337 14 H 3.870832 4.181441 2.928695 1.805560 2.530013 15 C 3.774605 2.828347 3.890125 4.517172 4.357275 16 C 2.422953 2.196228 3.472111 3.953687 3.503792 17 C 2.820200 3.503778 3.953619 3.472103 2.196229 18 C 4.161389 4.357072 4.516862 3.890123 2.828499 19 O 4.548152 4.028950 4.444239 4.444467 4.029200 20 H 2.727023 2.514092 4.340018 4.933295 4.217517 21 H 3.262209 4.217631 4.933330 4.340007 2.514012 22 O 5.175593 5.530421 5.373388 4.320841 3.052246 23 O 4.565407 3.052090 4.320967 5.373838 5.530670 11 12 13 14 15 11 H 0.000000 12 H 2.633608 0.000000 13 H 4.923091 4.262420 0.000000 14 H 4.262377 4.923119 2.304414 0.000000 15 C 5.198449 4.583444 2.471945 3.372800 0.000000 16 C 3.821020 3.243299 2.733535 3.323301 1.509449 17 C 3.243364 3.821083 3.323027 2.733575 2.412061 18 C 4.583555 5.198424 3.372230 2.471933 2.284041 19 O 5.508597 5.508505 2.893344 2.893751 1.398365 20 H 4.110612 3.258542 3.743621 4.417033 2.169533 21 H 3.258718 4.110858 4.416796 3.743588 3.186315 22 O 5.221281 6.237688 4.252316 2.809360 3.404328 23 O 6.237696 5.221113 2.809674 4.253053 1.219693 16 17 18 19 20 16 C 0.000000 17 C 1.549675 0.000000 18 C 2.412032 1.509455 0.000000 19 O 2.398825 2.398849 1.398371 0.000000 20 H 1.118703 2.224071 3.186388 3.167918 0.000000 21 H 2.224068 1.118705 2.169527 3.167859 2.384361 22 O 3.622509 2.503757 1.219692 2.222502 4.354817 23 O 2.503748 3.622536 3.404339 2.222515 2.901433 21 22 23 21 H 0.000000 22 O 2.901477 0.000000 23 O 4.354713 4.422792 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893427 0.9291887 0.6903980 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 477.1368714758 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.158542842005 A.U. after 12 cycles Convg = 0.3833D-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=2.53D-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=3.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.01D-07 Max=8.65D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.91D-08 Max=6.19D-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 -0.000222396 -0.000852843 -0.001790716 2 6 -0.002298490 -0.000191350 -0.001829289 3 6 -0.002297338 0.000187022 -0.001829937 4 6 -0.000218634 0.000850774 -0.001791392 5 6 -0.001674322 0.000196698 0.001681851 6 6 -0.001677203 -0.000194592 0.001683208 7 1 0.000018772 -0.000059458 -0.000237663 8 1 -0.000338205 0.000094651 -0.000416942 9 1 -0.000338069 -0.000095060 -0.000417237 10 1 0.000019323 0.000059275 -0.000237583 11 1 -0.000215609 -0.000206498 0.000867034 12 1 -0.000216064 0.000207254 0.000867283 13 1 -0.000401569 -0.000032540 0.000069414 14 1 -0.000401619 0.000032026 0.000069489 15 6 0.000303958 -0.000212839 0.002402465 16 6 0.000644181 0.000139004 0.001865914 17 6 0.000645865 -0.000140581 0.001864709 18 6 0.000304158 0.000214543 0.002402037 19 8 0.003507517 0.000001543 -0.003568980 20 1 0.000292001 0.000117376 0.000140405 21 1 0.000292202 -0.000117594 0.000140340 22 8 0.002135370 0.000170197 -0.000967383 23 8 0.002136171 -0.000167011 -0.000967027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568980 RMS 0.001175568 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25995 NET REACTION COORDINATE UP TO THIS POINT = 4.76565 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177710 -1.289123 -0.038827 2 6 0 -1.044576 -0.762291 1.397981 3 6 0 -1.044869 0.762601 1.397751 4 6 0 -1.178060 1.288913 -0.039239 5 6 0 -2.400067 0.671608 -0.657687 6 6 0 -2.399895 -0.672359 -0.657452 7 1 0 -1.205562 -2.406871 -0.049989 8 1 0 -1.895305 -1.151767 2.011840 9 1 0 -1.895813 1.151940 2.011398 10 1 0 -1.206219 2.406650 -0.050787 11 1 0 -3.188405 1.315263 -1.057454 12 1 0 -3.188064 -1.316360 -1.056998 13 1 0 -0.096503 -1.153053 1.851463 14 1 0 -0.096997 1.153873 1.851212 15 6 0 1.324863 -1.142254 -0.181194 16 6 0 0.022494 -0.774609 -0.851145 17 6 0 0.022345 0.774452 -0.851292 18 6 0 1.324592 1.142442 -0.181279 19 8 0 2.029035 0.000190 0.211785 20 1 0 -0.004564 -1.189323 -1.890245 21 1 0 -0.004654 1.188957 -1.890479 22 8 0 1.845275 2.212043 0.088026 23 8 0 1.845803 -2.211725 0.088132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536130 0.000000 3 C 2.508182 1.524892 0.000000 4 C 2.578036 2.508158 1.536127 0.000000 5 C 2.391989 2.849420 2.463669 1.502279 0.000000 6 C 1.502276 2.463693 2.849398 2.391999 1.343968 7 H 1.118151 2.197084 3.488170 3.695903 3.357555 8 H 2.176934 1.119041 2.182923 3.267765 3.271981 9 H 3.267703 2.182926 1.119041 2.176935 2.758443 10 H 3.695902 3.488157 2.197087 1.118151 2.191795 11 H 3.444318 3.865410 3.305785 2.253651 1.093427 12 H 2.253650 3.305822 3.865379 3.444328 2.175410 13 H 2.181907 1.121242 2.185174 3.272266 3.864147 14 H 3.272372 2.185179 1.121241 2.181912 3.439663 15 C 2.510919 2.872701 3.425956 3.492184 4.170401 16 C 1.537880 2.489449 2.925716 2.521635 2.828033 17 C 2.521621 2.925599 2.489434 1.537879 2.432311 18 C 3.492036 3.425642 2.872622 2.510955 3.784406 19 O 3.465306 3.381645 3.381815 3.465441 4.563302 20 H 2.194079 3.475113 3.962721 3.308318 3.274248 21 H 3.308406 3.962672 3.475094 2.194074 2.743251 22 O 4.627385 4.349009 3.488437 3.163688 4.577330 23 O 3.163692 3.488675 4.349448 4.627574 5.186257 6 7 8 9 10 6 C 0.000000 7 H 2.191798 0.000000 8 H 2.758544 2.510412 0.000000 9 H 3.271839 4.170240 2.303707 0.000000 10 H 3.357559 4.813521 4.170324 2.510467 0.000000 11 H 2.175406 4.336005 4.144745 3.333965 2.476603 12 H 1.093427 2.476610 3.334079 4.144571 4.336008 13 H 3.439671 2.533296 1.805937 2.928496 4.185871 14 H 3.864177 4.185975 2.928428 1.805936 2.533263 15 C 3.784369 2.831877 3.896020 4.521454 4.360975 16 C 2.432271 2.194140 3.466537 3.947866 3.502958 17 C 2.828089 3.502950 3.947813 3.466529 2.194139 18 C 4.170377 4.360795 4.521161 3.896015 2.832005 19 O 4.563257 4.040431 4.468516 4.468732 4.040651 20 H 2.743108 2.512243 4.336194 4.927591 4.214095 21 H 3.274451 4.214209 4.927640 4.336184 2.512170 22 O 5.186230 5.537240 5.385927 4.338078 3.060843 23 O 4.577281 3.060717 4.338208 5.386361 5.537465 11 12 13 14 15 11 H 0.000000 12 H 2.631623 0.000000 13 H 4.910626 4.247772 0.000000 14 H 4.247727 4.910645 2.306927 0.000000 15 C 5.213138 4.600420 2.480342 3.380024 0.000000 16 C 3.836665 3.262446 2.731569 3.322056 1.510021 17 C 3.262498 3.836735 3.321790 2.731617 2.412332 18 C 4.600510 5.213123 3.379475 2.480335 2.284695 19 O 5.528297 5.528221 2.921716 2.922108 1.398380 20 H 4.135618 3.293192 3.743013 4.415610 2.165744 21 H 3.293350 4.135867 4.415379 3.742994 3.181793 22 O 5.239682 6.252616 4.266625 2.828598 3.405086 23 O 6.252621 5.239544 2.828900 4.267338 1.219706 16 17 18 19 20 16 C 0.000000 17 C 1.549061 0.000000 18 C 2.412315 1.510027 0.000000 19 O 2.399237 2.399254 1.398384 0.000000 20 H 1.119128 2.221837 3.181877 3.157371 0.000000 21 H 2.221833 1.119129 2.165738 3.157304 2.378279 22 O 3.622798 2.504408 1.219706 2.222921 4.347959 23 O 2.504396 3.622812 3.405095 2.222932 2.895365 21 22 23 21 H 0.000000 22 O 2.895414 0.000000 23 O 4.347841 4.423768 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924449 0.9250425 0.6868136 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 476.8774541292 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159168587424 A.U. after 12 cycles Convg = 0.2560D-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=4.20D-06 Max=3.55D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.09D-07 Max=8.09D-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 -0.000464575 -0.000159253 -0.000680094 2 6 -0.001980963 -0.000077541 -0.000543638 3 6 -0.001979776 0.000074533 -0.000543855 4 6 -0.000462291 0.000158215 -0.000679956 5 6 -0.001257158 0.000089130 0.000741604 6 6 -0.001258767 -0.000087436 0.000742271 7 1 -0.000030122 -0.000004903 -0.000097833 8 1 -0.000217812 0.000018262 -0.000160335 9 1 -0.000217651 -0.000018472 -0.000160403 10 1 -0.000029773 0.000004823 -0.000097690 11 1 -0.000085676 -0.000096580 0.000350651 12 1 -0.000085861 0.000097094 0.000350846 13 1 -0.000248269 0.000002021 0.000042310 14 1 -0.000248171 -0.000002417 0.000042319 15 6 0.000800290 -0.000028118 0.000717824 16 6 0.000390446 0.000031584 0.000991972 17 6 0.000391172 -0.000032592 0.000991079 18 6 0.000800531 0.000028918 0.000716792 19 8 0.002570427 0.000000857 -0.002190113 20 1 0.000120697 0.000034571 0.000086257 21 1 0.000120722 -0.000034742 0.000086175 22 8 0.001685657 -0.000062775 -0.000353477 23 8 0.001686925 0.000064821 -0.000352706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570427 RMS 0.000729181 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26192 NET REACTION COORDINATE UP TO THIS POINT = 5.02757 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181106 -1.289507 -0.041262 2 6 0 -1.058819 -0.762556 1.396389 3 6 0 -1.059102 0.762846 1.396159 4 6 0 -1.181441 1.289291 -0.041671 5 6 0 -2.406565 0.671626 -0.654607 6 6 0 -2.406403 -0.672363 -0.654370 7 1 0 -1.208538 -2.407221 -0.054848 8 1 0 -1.915087 -1.151499 2.002895 9 1 0 -1.915579 1.151657 2.002454 10 1 0 -1.209168 2.406994 -0.055632 11 1 0 -3.200679 1.315156 -1.042536 12 1 0 -3.200358 -1.316225 -1.042073 13 1 0 -0.114539 -1.153319 1.857168 14 1 0 -0.115017 1.154105 1.856915 15 6 0 1.330029 -1.142343 -0.178449 16 6 0 0.024327 -0.774478 -0.844016 17 6 0 0.024181 0.774314 -0.844169 18 6 0 1.329759 1.142535 -0.178542 19 8 0 2.042199 0.000194 0.199913 20 1 0 0.001712 -1.187315 -1.884417 21 1 0 0.001619 1.186935 -1.884658 22 8 0 1.854486 2.211327 0.086467 23 8 0 1.855022 -2.210999 0.086580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536057 0.000000 3 C 2.508628 1.525401 0.000000 4 C 2.578798 2.508611 1.536056 0.000000 5 C 2.392484 2.842512 2.455528 1.502707 0.000000 6 C 1.502704 2.455550 2.842483 2.392492 1.343989 7 H 1.118133 2.198506 3.489566 3.696635 3.357719 8 H 2.176316 1.119071 2.183015 3.267406 3.260007 9 H 3.267339 2.183017 1.119071 2.176315 2.744352 10 H 3.696635 3.489558 2.198509 1.118133 2.191810 11 H 3.444632 3.853934 3.292208 2.253823 1.093269 12 H 2.253823 3.292239 3.853893 3.444640 2.175267 13 H 2.181776 1.121017 2.185501 3.272646 3.859121 14 H 3.272745 2.185505 1.121016 2.181781 3.433907 15 C 2.519182 2.886339 3.437598 3.498434 4.180830 16 C 1.537119 2.488526 2.924990 2.521265 2.834841 17 C 2.521257 2.924887 2.488514 1.537118 2.440288 18 C 3.498302 3.437308 2.886261 2.519206 3.795854 19 O 3.480113 3.410228 3.410383 3.480229 4.579577 20 H 2.192424 3.474023 3.961140 3.305925 3.281446 21 H 3.306012 3.961100 3.474009 2.192421 2.752802 22 O 4.635404 4.364312 3.507475 3.175440 4.590906 23 O 3.175463 3.507714 4.364730 4.635579 5.198077 6 7 8 9 10 6 C 0.000000 7 H 2.191812 0.000000 8 H 2.744452 2.512042 0.000000 9 H 3.259857 4.171092 2.303156 0.000000 10 H 3.357722 4.814215 4.171178 2.512091 0.000000 11 H 2.175265 4.335925 4.124534 3.309105 2.476329 12 H 1.093269 2.476335 3.309212 4.124348 4.335927 13 H 3.433916 2.534741 1.806436 2.928782 4.187223 14 H 3.859143 4.187322 2.928714 1.806436 2.534706 15 C 3.795827 2.838929 3.910130 4.533513 4.365821 16 C 2.440254 2.192850 3.465309 3.946596 3.502117 17 C 2.834896 3.502113 3.946554 3.465302 2.192848 18 C 4.180810 4.365664 4.533242 3.910121 2.839034 19 O 4.579540 4.053128 4.498583 4.498780 4.053317 20 H 2.752673 2.510020 4.334350 4.924892 4.210670 21 H 3.281641 4.210777 4.924947 4.334343 2.509957 22 O 5.198045 5.543741 5.402867 4.359735 3.073183 23 O 4.590877 3.073094 4.359876 5.403282 5.543946 11 12 13 14 15 11 H 0.000000 12 H 2.631381 0.000000 13 H 4.901623 4.237265 0.000000 14 H 4.237224 4.901632 2.307423 0.000000 15 C 5.226209 4.615246 2.496123 3.391834 0.000000 16 C 3.847940 3.275868 2.731153 3.321728 1.511014 17 C 3.275909 3.848010 3.321480 2.731204 2.412882 18 C 4.615317 5.226199 3.391321 2.496117 2.284879 19 O 5.546221 5.546160 2.954421 2.954784 1.398476 20 H 4.150473 3.313520 3.743545 4.415138 2.162586 21 H 3.313656 4.150713 4.414923 3.743535 3.178264 22 O 5.256658 6.266472 4.281737 2.851517 3.404752 23 O 6.266481 5.256553 2.851813 4.282413 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548793 0.000000 18 C 2.412872 1.511019 0.000000 19 O 2.400357 2.400368 1.398479 0.000000 20 H 1.119545 2.220498 3.178352 3.149317 0.000000 21 H 2.220495 1.119546 2.162582 3.149248 2.374250 22 O 3.623577 2.506213 1.219788 2.221984 4.343722 23 O 2.506201 3.623585 3.404759 2.221993 2.892666 21 22 23 21 H 0.000000 22 O 2.892720 0.000000 23 O 4.343598 4.422325 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949655 0.9190931 0.6829655 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 476.4892190841 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159529782631 A.U. after 11 cycles Convg = 0.8567D-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 -0.000338206 -0.000001234 -0.000011270 2 6 -0.001339165 -0.000027166 0.000059453 3 6 -0.001337988 0.000025299 0.000059552 4 6 -0.000336964 0.000000810 -0.000010743 5 6 -0.000469215 0.000025683 0.000034273 6 6 -0.000469944 -0.000024448 0.000034142 7 1 -0.000026284 0.000004096 -0.000014608 8 1 -0.000132131 0.000006026 -0.000063600 9 1 -0.000131966 -0.000006103 -0.000063531 10 1 -0.000026081 -0.000004118 -0.000014468 11 1 -0.000018760 -0.000026023 0.000072044 12 1 -0.000018841 0.000026292 0.000072063 13 1 -0.000161510 0.000004435 0.000053736 14 1 -0.000161332 -0.000004727 0.000053721 15 6 0.000522097 0.000009371 0.000142453 16 6 0.000106583 0.000005232 0.000700196 17 6 0.000106738 -0.000005840 0.000699683 18 6 0.000522090 -0.000009101 0.000141505 19 8 0.001412677 0.000000427 -0.001637895 20 1 0.000025136 0.000015292 0.000055115 21 1 0.000025088 -0.000015397 0.000055051 22 8 0.001123477 -0.000167464 -0.000209020 23 8 0.001124500 0.000168658 -0.000207850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637895 RMS 0.000439443 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 5.28932 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184850 -1.289498 -0.039595 2 6 0 -1.074089 -0.762635 1.398780 3 6 0 -1.074356 0.762903 1.398553 4 6 0 -1.185172 1.289279 -0.039995 5 6 0 -2.409352 0.671641 -0.656239 6 6 0 -2.409197 -0.672364 -0.656008 7 1 0 -1.212193 -2.407202 -0.054098 8 1 0 -1.935443 -1.151537 1.998127 9 1 0 -1.935903 1.151684 1.997699 10 1 0 -1.212796 2.406971 -0.054861 11 1 0 -3.203805 1.315335 -1.042958 12 1 0 -3.203499 -1.316377 -1.042503 13 1 0 -0.133340 -1.153348 1.866454 14 1 0 -0.133789 1.154090 1.866198 15 6 0 1.334791 -1.142521 -0.177853 16 6 0 0.024669 -0.774552 -0.835478 17 6 0 0.024524 0.774381 -0.835637 18 6 0 1.334521 1.142716 -0.177958 19 8 0 2.054413 0.000198 0.185496 20 1 0 0.002724 -1.185445 -1.877146 21 1 0 0.002621 1.185052 -1.877394 22 8 0 1.863722 2.210070 0.084235 23 8 0 1.864267 -2.209732 0.084363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535830 0.000000 3 C 2.508551 1.525539 0.000000 4 C 2.578777 2.508539 1.535830 0.000000 5 C 2.392849 2.839575 2.452084 1.503280 0.000000 6 C 1.503278 2.452104 2.839544 2.392854 1.344005 7 H 1.118133 2.198756 3.489809 3.696607 3.357833 8 H 2.175944 1.119103 2.183126 3.267175 3.254878 9 H 3.267112 2.183128 1.119103 2.175943 2.738245 10 H 3.696607 3.489802 2.198758 1.118132 2.191979 11 H 3.445007 3.849121 3.286444 2.254217 1.093182 12 H 2.254217 3.286469 3.849079 3.445012 2.175335 13 H 2.181108 1.120886 2.185512 3.272205 3.856787 14 H 3.272292 2.185516 1.120885 2.181113 3.431273 15 C 2.527708 2.903926 3.452490 3.504693 4.187917 16 C 1.536729 2.489844 2.926178 2.521092 2.836910 17 C 2.521084 2.926088 2.489834 1.536727 2.442640 18 C 3.504575 3.452227 2.903848 2.527720 3.803585 19 O 3.493824 3.441148 3.441282 3.493921 4.591792 20 H 2.190378 3.474189 3.960602 3.303101 3.279862 21 H 3.303179 3.960569 3.474179 2.190377 2.751804 22 O 4.642855 4.381294 3.529026 3.187326 4.601547 23 O 3.187367 3.529266 4.381685 4.643019 5.207171 6 7 8 9 10 6 C 0.000000 7 H 2.191980 0.000000 8 H 2.738336 2.512253 0.000000 9 H 3.254738 4.171247 2.303221 0.000000 10 H 3.357835 4.814174 4.171326 2.512296 0.000000 11 H 2.175334 4.336086 4.116114 3.298477 2.476313 12 H 1.093182 2.476317 3.298571 4.115939 4.336087 13 H 3.431281 2.534679 1.806908 2.929101 4.187189 14 H 3.856804 4.187278 2.929040 1.806907 2.534647 15 C 3.803567 2.846377 3.928027 4.549049 4.370838 16 C 2.442612 2.192244 3.466046 3.947293 3.501824 17 C 2.836958 3.501820 3.947258 3.466039 2.192241 18 C 4.187896 4.370700 4.548803 3.928007 2.846457 19 O 4.591762 4.064935 4.531123 4.531294 4.065093 20 H 2.751689 2.508430 4.333057 4.922893 4.207572 21 H 3.280037 4.207669 4.922947 4.333052 2.508376 22 O 5.207132 5.549738 5.421903 4.383911 3.085949 23 O 4.601537 3.085899 4.384069 5.422294 5.549923 11 12 13 14 15 11 H 0.000000 12 H 2.631711 0.000000 13 H 4.897635 4.232551 0.000000 14 H 4.232515 4.897639 2.307438 0.000000 15 C 5.233385 4.623194 2.516886 3.407241 0.000000 16 C 3.851456 3.279863 2.732928 3.323225 1.511388 17 C 3.279896 3.851518 3.323004 2.732975 2.413295 18 C 4.623249 5.233374 3.406779 2.516871 2.285237 19 O 5.557656 5.557606 2.990410 2.990728 1.398458 20 H 4.151096 3.315665 3.746210 4.416411 2.159594 21 H 3.315784 4.151312 4.416220 3.746204 3.175014 22 O 5.267917 6.275515 4.298504 2.877592 3.404163 23 O 6.275532 5.267842 2.877886 4.299124 1.219853 16 17 18 19 20 16 C 0.000000 17 C 1.548933 0.000000 18 C 2.413289 1.511392 0.000000 19 O 2.400518 2.400525 1.398460 0.000000 20 H 1.119994 2.219490 3.175100 3.141603 0.000000 21 H 2.219487 1.119995 2.159592 3.141535 2.370497 22 O 3.624356 2.507991 1.219853 2.220394 4.340490 23 O 2.507982 3.624360 3.404167 2.220400 2.891717 21 22 23 21 H 0.000000 22 O 2.891773 0.000000 23 O 4.340366 4.419802 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962523 0.9133087 0.6797265 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 476.1010652372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159742418189 A.U. after 12 cycles Convg = 0.2927D-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 -0.000196815 0.000006059 0.000188677 2 6 -0.000805891 -0.000011927 0.000197263 3 6 -0.000804910 0.000010641 0.000197497 4 6 -0.000196168 -0.000006263 0.000189277 5 6 -0.000046012 0.000001076 -0.000179047 6 6 -0.000046277 -0.000000280 -0.000179492 7 1 -0.000016023 0.000001800 0.000013706 8 1 -0.000069854 0.000005247 -0.000027918 9 1 -0.000069752 -0.000005259 -0.000027781 10 1 -0.000015914 -0.000001808 0.000013830 11 1 0.000003266 0.000000835 -0.000028161 12 1 0.000003216 -0.000000721 -0.000028233 13 1 -0.000104870 0.000004706 0.000047338 14 1 -0.000104666 -0.000004913 0.000047333 15 6 0.000295160 0.000018297 0.000021925 16 6 0.000011110 0.000002306 0.000492787 17 6 0.000011096 -0.000002575 0.000492547 18 6 0.000295095 -0.000018134 0.000021228 19 8 0.000696122 0.000000220 -0.001114543 20 1 -0.000001974 0.000007759 0.000036641 21 1 -0.000002030 -0.000007812 0.000036618 22 8 0.000582833 -0.000095531 -0.000206430 23 8 0.000583255 0.000096277 -0.000205065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114543 RMS 0.000263948 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26277 NET REACTION COORDINATE UP TO THIS POINT = 5.55209 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188265 -1.289520 -0.035582 2 6 0 -1.089134 -0.762628 1.403284 3 6 0 -1.089380 0.762868 1.403064 4 6 0 -1.188575 1.289296 -0.035967 5 6 0 -2.409210 0.671663 -0.660534 6 6 0 -2.409059 -0.672370 -0.660314 7 1 0 -1.215619 -2.407227 -0.050110 8 1 0 -1.955359 -1.151579 1.995610 9 1 0 -1.955776 1.151712 1.995208 10 1 0 -1.216198 2.406992 -0.050841 11 1 0 -3.201057 1.315498 -1.052305 12 1 0 -3.200760 -1.316513 -1.051874 13 1 0 -0.151930 -1.153305 1.877847 14 1 0 -0.152341 1.153989 1.877585 15 6 0 1.338990 -1.142719 -0.177957 16 6 0 0.024358 -0.774659 -0.826179 17 6 0 0.024211 0.774485 -0.826341 18 6 0 1.338722 1.142919 -0.178077 19 8 0 2.065550 0.000203 0.170704 20 1 0 0.001327 -1.183635 -1.869078 21 1 0 0.001207 1.183235 -1.869329 22 8 0 1.871522 2.209317 0.080824 23 8 0 1.872069 -2.208969 0.080979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535505 0.000000 3 C 2.508341 1.525496 0.000000 4 C 2.578815 2.508331 1.535505 0.000000 5 C 2.393222 2.838862 2.451267 1.503830 0.000000 6 C 1.503829 2.451283 2.838836 2.393224 1.344033 7 H 1.118137 2.198422 3.489578 3.696649 3.358101 8 H 2.175592 1.119141 2.183148 3.266975 3.253505 9 H 3.266924 2.183150 1.119141 2.175591 2.736607 10 H 3.696649 3.489573 2.198424 1.118137 2.192344 11 H 3.445457 3.848213 3.285334 2.254709 1.093174 12 H 2.254710 3.285354 3.848178 3.445460 2.175440 13 H 2.180311 1.120799 2.185395 3.271638 3.856060 14 H 3.271709 2.185398 1.120798 2.180315 3.430474 15 C 2.535516 2.922427 3.468122 3.510476 4.192120 16 C 1.536417 2.492091 2.928127 2.521022 2.835761 17 C 2.521014 2.928051 2.492081 1.536415 2.441230 18 C 3.510374 3.467895 2.922349 2.535518 3.808129 19 O 3.506173 3.471771 3.471880 3.506252 4.600575 20 H 2.188161 3.474868 3.960483 3.300235 3.273133 21 H 3.300301 3.960458 3.474859 2.188161 2.744632 22 O 4.649484 4.398504 3.550700 3.197542 4.608542 23 O 3.197595 3.550932 4.398852 4.649632 5.213179 6 7 8 9 10 6 C 0.000000 7 H 2.192345 0.000000 8 H 2.736680 2.511740 0.000000 9 H 3.253389 4.170997 2.303291 0.000000 10 H 3.358102 4.814220 4.171061 2.511776 0.000000 11 H 2.175439 4.336478 4.114367 3.296193 2.476683 12 H 1.093174 2.476686 3.296269 4.114223 4.336479 13 H 3.430480 2.533925 1.807270 2.929290 4.186672 14 H 3.856073 4.186745 2.929240 1.807269 2.533898 15 C 3.808119 2.853306 3.946797 4.565364 4.375568 16 C 2.441207 2.192055 3.467541 3.948679 3.501861 17 C 2.835799 3.501858 3.948649 3.467534 2.192052 18 C 4.192099 4.375451 4.565151 3.946766 2.853364 19 O 4.600551 4.075604 4.563396 4.563535 4.075731 20 H 2.744533 2.507345 4.331912 4.921058 4.204873 21 H 3.273281 4.204955 4.921103 4.331908 2.507300 22 O 5.213135 5.555184 5.441235 4.408129 3.096841 23 O 4.608547 3.096823 4.408298 5.441585 5.555345 11 12 13 14 15 11 H 0.000000 12 H 2.632011 0.000000 13 H 4.896729 4.231461 0.000000 14 H 4.231432 4.896731 2.307294 0.000000 15 C 5.236349 4.626367 2.539544 3.424060 0.000000 16 C 3.850090 3.278098 2.736094 3.325845 1.511264 17 C 3.278126 3.850140 3.325663 2.736131 2.413445 18 C 4.626408 5.236337 3.423670 2.539515 2.285638 19 O 5.564432 5.564392 3.026902 3.027161 1.398472 20 H 4.143434 3.307392 3.750181 4.418776 2.156596 21 H 3.307494 4.143617 4.418620 3.750174 3.171824 22 O 5.273894 6.280328 4.316350 2.904839 3.403924 23 O 6.280351 5.273844 2.905122 4.316887 1.219881 16 17 18 19 20 16 C 0.000000 17 C 1.549144 0.000000 18 C 2.413441 1.511267 0.000000 19 O 2.400136 2.400140 1.398473 0.000000 20 H 1.120460 2.218572 3.171903 3.134198 0.000000 21 H 2.218569 1.120460 2.156596 3.134136 2.366870 22 O 3.624746 2.508834 1.219881 2.219439 4.337265 23 O 2.508828 3.624749 3.403927 2.219442 2.890278 21 22 23 21 H 0.000000 22 O 2.890332 0.000000 23 O 4.337150 4.418285 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964337 0.9083103 0.6770846 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 475.7462183140 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159864626002 A.U. after 12 cycles Convg = 0.2609D-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=4.53D-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 -0.000102423 0.000011303 0.000131474 2 6 -0.000402063 -0.000009656 0.000120638 3 6 -0.000401402 0.000008624 0.000120902 4 6 -0.000102113 -0.000011463 0.000132019 5 6 0.000034759 0.000007495 -0.000117736 6 6 0.000034674 -0.000007058 -0.000118162 7 1 -0.000007691 0.000001973 0.000010934 8 1 -0.000025522 0.000005238 -0.000018581 9 1 -0.000025515 -0.000005230 -0.000018419 10 1 -0.000007647 -0.000001984 0.000011040 11 1 0.000018469 -0.000004225 -0.000019554 12 1 0.000018472 0.000004314 -0.000019616 13 1 -0.000063835 0.000004554 0.000027427 14 1 -0.000063646 -0.000004698 0.000027454 15 6 0.000165058 0.000027164 0.000007644 16 6 0.000014346 0.000006269 0.000268778 17 6 0.000014338 -0.000006270 0.000268714 18 6 0.000165055 -0.000026903 0.000007145 19 8 0.000254092 0.000000112 -0.000570413 20 1 -0.000001860 0.000003561 0.000020370 21 1 -0.000001905 -0.000003574 0.000020380 22 8 0.000243231 -0.000035700 -0.000146908 23 8 0.000243128 0.000036152 -0.000145527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570413 RMS 0.000132278 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26493 NET REACTION COORDINATE UP TO THIS POINT = 5.81702 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191450 -1.289559 -0.030917 2 6 0 -1.104356 -0.762627 1.408358 3 6 0 -1.104562 0.762786 1.408166 4 6 0 -1.191742 1.289322 -0.031248 5 6 0 -2.408074 0.671694 -0.665415 6 6 0 -2.407928 -0.672372 -0.665232 7 1 0 -1.218788 -2.407273 -0.045289 8 1 0 -1.975639 -1.151599 1.993309 9 1 0 -1.975974 1.151671 1.992981 10 1 0 -1.219333 2.407026 -0.045915 11 1 0 -3.196510 1.315668 -1.063739 12 1 0 -3.196223 -1.316627 -1.063379 13 1 0 -0.171024 -1.153317 1.890281 14 1 0 -0.171356 1.153852 1.890028 15 6 0 1.343074 -1.142886 -0.178050 16 6 0 0.024035 -0.774732 -0.816566 17 6 0 0.023882 0.774565 -0.816724 18 6 0 1.342815 1.143106 -0.178208 19 8 0 2.075672 0.000216 0.157364 20 1 0 -0.000450 -1.181831 -1.860676 21 1 0 -0.000620 1.181444 -1.860920 22 8 0 1.879090 2.208934 0.075899 23 8 0 1.879611 -2.208560 0.076151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535173 0.000000 3 C 2.508112 1.525412 0.000000 4 C 2.578881 2.508106 1.535173 0.000000 5 C 2.393591 2.838572 2.450955 1.504358 0.000000 6 C 1.504358 2.450963 2.838559 2.393592 1.344067 7 H 1.118141 2.197964 3.489248 3.696721 3.358422 8 H 2.175196 1.119196 2.183125 3.266714 3.252724 9 H 3.266688 2.183126 1.119196 2.175195 2.735719 10 H 3.696721 3.489245 2.197965 1.118141 2.192775 11 H 3.445895 3.848075 3.285154 2.255177 1.093158 12 H 2.255178 3.285165 3.848056 3.445897 2.175541 13 H 2.179641 1.120713 2.185264 3.271181 3.855729 14 H 3.271219 2.185265 1.120713 2.179643 3.430112 15 C 2.543024 2.941293 3.484048 3.516032 4.195395 16 C 1.536129 2.494735 2.930380 2.520944 2.833752 17 C 2.520939 2.930337 2.494727 1.536128 2.438829 18 C 3.515971 3.483914 2.941239 2.543022 3.811662 19 O 3.517535 3.501357 3.501416 3.517580 4.607801 20 H 2.185888 3.475763 3.960547 3.297360 3.265097 21 H 3.297399 3.960534 3.475757 2.185889 2.735857 22 O 4.656079 4.416624 3.573298 3.207363 4.614371 23 O 3.207404 3.573452 4.416837 4.656171 5.218240 6 7 8 9 10 6 C 0.000000 7 H 2.192775 0.000000 8 H 2.735758 2.511060 0.000000 9 H 3.252663 4.170607 2.303270 0.000000 10 H 3.358423 4.814299 4.170641 2.511079 0.000000 11 H 2.175540 4.336925 4.113815 3.295473 2.477147 12 H 1.093159 2.477148 3.295512 4.113738 4.336925 13 H 3.430116 2.533111 1.807555 2.929396 4.186150 14 H 3.855736 4.186189 2.929370 1.807554 2.533096 15 C 3.811659 2.859972 3.965947 4.581971 4.380099 16 C 2.438815 2.191955 3.469311 3.950268 3.501921 17 C 2.833774 3.501919 3.950251 3.469305 2.191953 18 C 4.195381 4.380031 4.581844 3.965917 2.860000 19 O 4.607788 4.085406 4.594616 4.594691 4.085477 20 H 2.735797 2.506329 4.330761 4.919208 4.202253 21 H 3.265185 4.202301 4.919235 4.330758 2.506304 22 O 5.218210 5.560657 5.461555 4.433343 3.107137 23 O 4.614381 3.107139 4.433465 5.461770 5.560754 11 12 13 14 15 11 H 0.000000 12 H 2.632295 0.000000 13 H 4.896498 4.231148 0.000000 14 H 4.231132 4.896499 2.307169 0.000000 15 C 5.238011 4.628089 2.563318 3.441722 0.000000 16 C 3.847438 3.274848 2.740145 3.329153 1.510994 17 C 3.274864 3.847467 3.329054 2.740161 2.413461 18 C 4.628112 5.238004 3.441499 2.563285 2.285992 19 O 5.569328 5.569306 3.062888 3.063027 1.398530 20 H 4.133692 3.296486 3.754942 4.421810 2.153556 21 H 3.296548 4.133800 4.421726 3.754933 3.168608 22 O 5.278107 6.283815 4.335860 2.934040 3.403895 23 O 6.283831 5.278083 2.934231 4.336177 1.219898 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 C 2.413459 1.510996 0.000000 19 O 2.399646 2.399648 1.398530 0.000000 20 H 1.120935 2.217637 3.168658 3.127300 0.000000 21 H 2.217636 1.120935 2.153557 3.127261 2.363275 22 O 3.624912 2.509180 1.219898 2.218945 4.333622 23 O 2.509177 3.624913 3.403897 2.218947 2.887923 21 22 23 21 H 0.000000 22 O 2.887960 0.000000 23 O 4.333548 4.417494 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962207 0.9036000 0.6746116 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 475.4025928669 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159909050448 A.U. after 11 cycles Convg = 0.9933D-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 -0.000025762 0.000014725 0.000021325 2 6 -0.000035843 -0.000011522 -0.000001998 3 6 -0.000035574 0.000010813 -0.000001810 4 6 -0.000025765 -0.000014853 0.000021594 5 6 0.000016100 0.000011046 0.000002411 6 6 0.000016090 -0.000010866 0.000002159 7 1 -0.000001017 0.000002436 0.000001389 8 1 0.000017077 0.000005901 -0.000015772 9 1 0.000016862 -0.000005808 -0.000015543 10 1 -0.000001036 -0.000002449 0.000001458 11 1 0.000016253 -0.000007941 0.000006397 12 1 0.000016349 0.000008070 0.000006403 13 1 -0.000028029 0.000005031 0.000001638 14 1 -0.000027842 -0.000005079 0.000001752 15 6 0.000059634 0.000017259 0.000008224 16 6 0.000023784 0.000006585 0.000037155 17 6 0.000023950 -0.000006436 0.000037210 18 6 0.000059728 -0.000016639 0.000007996 19 8 -0.000091548 -0.000000121 -0.000076440 20 1 0.000002010 -0.000000075 0.000003462 21 1 0.000002003 0.000000080 0.000003500 22 8 0.000001304 -0.000025878 -0.000026794 23 8 0.000001272 0.000025722 -0.000025715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091548 RMS 0.000023641 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 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189835 -1.289534 -0.033273 2 6 0 -1.096699 -0.762619 1.405780 3 6 0 -1.096931 0.762836 1.405567 4 6 0 -1.190139 1.289307 -0.033643 5 6 0 -2.408649 0.671676 -0.662931 6 6 0 -2.408499 -0.672374 -0.662722 7 1 0 -1.217177 -2.407245 -0.047723 8 1 0 -1.965450 -1.151570 1.994402 9 1 0 -1.965839 1.151690 1.994022 10 1 0 -1.217743 2.407007 -0.048426 11 1 0 -3.198818 1.315579 -1.057905 12 1 0 -3.198525 -1.316577 -1.057494 13 1 0 -0.161475 -1.153310 1.884066 14 1 0 -0.161858 1.153949 1.883803 15 6 0 1.341053 -1.142801 -0.178065 16 6 0 0.024211 -0.774697 -0.821414 17 6 0 0.024063 0.774524 -0.821576 18 6 0 1.340787 1.143007 -0.178196 19 8 0 2.070728 0.000207 0.163609 20 1 0 0.000445 -1.182738 -1.864916 21 1 0 0.000311 1.182339 -1.865167 22 8 0 1.875171 2.209101 0.078682 23 8 0 1.875714 -2.208746 0.078862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535313 0.000000 3 C 2.508210 1.525455 0.000000 4 C 2.578842 2.508201 1.535313 0.000000 5 C 2.393392 2.838658 2.451040 1.504074 0.000000 6 C 1.504074 2.451053 2.838636 2.393394 1.344050 7 H 1.118139 2.198177 3.489402 3.696678 3.358250 8 H 2.175334 1.119146 2.183118 3.266796 3.253010 9 H 3.266754 2.183119 1.119146 2.175334 2.736036 10 H 3.696678 3.489397 2.198178 1.118139 2.192544 11 H 3.445650 3.848058 3.285140 2.254905 1.093153 12 H 2.254905 3.285157 3.848029 3.445652 2.175485 13 H 2.179970 1.120733 2.185327 3.271412 3.855847 14 H 3.271472 2.185330 1.120732 2.179973 3.430235 15 C 2.539269 2.931849 3.476077 3.513252 4.193768 16 C 1.536272 2.493387 2.929234 2.520980 2.834770 17 C 2.520973 2.929169 2.493378 1.536270 2.440048 18 C 3.513161 3.475878 2.931775 2.539268 3.809906 19 O 3.511903 3.486759 3.486851 3.511971 4.604222 20 H 2.187027 3.475296 3.960499 3.298797 3.269152 21 H 3.298854 3.960478 3.475288 2.187028 2.740298 22 O 4.652660 4.407303 3.561699 3.202306 4.611375 23 O 3.202360 3.561914 4.407614 4.652793 5.215635 6 7 8 9 10 6 C 0.000000 7 H 2.192545 0.000000 8 H 2.736097 2.511356 0.000000 9 H 3.252913 4.170760 2.303260 0.000000 10 H 3.358251 4.814253 4.170813 2.511387 0.000000 11 H 2.175484 4.336680 4.113952 3.295657 2.476878 12 H 1.093153 2.476880 3.295720 4.113831 4.336680 13 H 3.430240 2.533509 1.807347 2.929308 4.186416 14 H 3.855858 4.186478 2.929265 1.807347 2.533487 15 C 3.809900 2.856632 3.956344 4.573641 4.377829 16 C 2.440027 2.191998 3.468372 3.949424 3.501886 17 C 2.834803 3.501882 3.949397 3.468366 2.191996 18 C 4.193747 4.377726 4.573453 3.956309 2.856678 19 O 4.604201 4.080540 4.579206 4.579323 4.080648 20 H 2.740211 2.506833 4.331288 4.920085 4.203557 21 H 3.269281 4.203628 4.920124 4.331285 2.506794 22 O 5.215593 5.557810 5.451098 4.420408 3.101844 23 O 4.611385 3.101838 4.420572 5.451412 5.557954 11 12 13 14 15 11 H 0.000000 12 H 2.632156 0.000000 13 H 4.896535 4.231206 0.000000 14 H 4.231181 4.896537 2.307259 0.000000 15 C 5.237192 4.627241 2.551487 3.432944 0.000000 16 C 3.848779 3.276491 2.738147 3.327536 1.511116 17 C 3.276516 3.848822 3.327381 2.738176 2.413443 18 C 4.627276 5.237181 3.432606 2.551451 2.285808 19 O 5.566904 5.566870 3.045210 3.045428 1.398440 20 H 4.138616 3.302007 3.752593 4.420333 2.155062 21 H 3.302098 4.138776 4.420201 3.752583 3.170202 22 O 5.275943 6.282013 4.325869 2.919126 3.403888 23 O 6.282036 5.275904 2.919391 4.326341 1.219882 16 17 18 19 20 16 C 0.000000 17 C 1.549221 0.000000 18 C 2.413439 1.511118 0.000000 19 O 2.399787 2.399791 1.398441 0.000000 20 H 1.120696 2.218105 3.170273 3.130550 0.000000 21 H 2.218103 1.120696 2.155062 3.130494 2.365077 22 O 3.624814 2.509000 1.219882 2.219160 4.335522 23 O 2.508995 3.624817 3.403890 2.219162 2.889221 21 22 23 21 H 0.000000 22 O 2.889272 0.000000 23 O 4.335417 4.417847 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963540 0.9059782 0.6758610 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 475.5775215729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159896324635 A.U. after 11 cycles Convg = 0.4699D-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 -0.000050027 0.000003198 0.000069652 2 6 -0.000217389 -0.000002648 0.000069291 3 6 -0.000216922 0.000001777 0.000069561 4 6 -0.000049847 -0.000003340 0.000070159 5 6 0.000020026 0.000003124 -0.000066785 6 6 0.000019963 -0.000002812 -0.000067148 7 1 -0.000003898 0.000000560 0.000005951 8 1 -0.000019024 0.000001467 -0.000006530 9 1 -0.000019009 -0.000001483 -0.000006420 10 1 -0.000003874 -0.000000573 0.000006043 11 1 0.000009373 -0.000001798 -0.000011651 12 1 0.000009386 0.000001873 -0.000011701 13 1 -0.000028919 0.000001270 0.000014650 14 1 -0.000028809 -0.000001392 0.000014680 15 6 0.000071249 0.000001898 -0.000000082 16 6 0.000001479 0.000000622 0.000141130 17 6 0.000001474 -0.000000549 0.000141134 18 6 0.000071349 -0.000001572 -0.000000475 19 8 0.000166548 0.000000115 -0.000272028 20 1 -0.000001587 0.000002060 0.000010543 21 1 -0.000001624 -0.000002055 0.000010553 22 8 0.000135148 -0.000013464 -0.000090924 23 8 0.000134934 0.000013723 -0.000089601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272028 RMS 0.000069899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000160 Magnitude of corrector gradient = 0.0005794338 Magnitude of analytic gradient = 0.0005806270 Magnitude of difference = 0.0000451086 Angle between gradients (degrees)= 4.4554 Pt 91 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: 2 CHANGE IN THE REACTION COORDINATE = 0.13255 NET REACTION COORDINATE UP TO THIS POINT = 5.94957 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193011 -1.289572 -0.028637 2 6 0 -1.111877 -0.762606 1.410825 3 6 0 -1.112078 0.762767 1.410631 4 6 0 -1.193301 1.289336 -0.028972 5 6 0 -2.407550 0.671704 -0.667770 6 6 0 -2.407405 -0.672379 -0.667586 7 1 0 -1.220333 -2.407290 -0.042930 8 1 0 -1.985665 -1.151585 1.992107 9 1 0 -1.985990 1.151664 1.991779 10 1 0 -1.220871 2.407044 -0.043562 11 1 0 -3.194353 1.315742 -1.069204 12 1 0 -3.194068 -1.316699 -1.068843 13 1 0 -0.180490 -1.153301 1.896421 14 1 0 -0.180813 1.153834 1.896160 15 6 0 1.345159 -1.142980 -0.178239 16 6 0 0.023886 -0.774776 -0.811847 17 6 0 0.023733 0.774606 -0.812009 18 6 0 1.344898 1.143198 -0.178397 19 8 0 2.081143 0.000216 0.149702 20 1 0 -0.001349 -1.180934 -1.856564 21 1 0 -0.001518 1.180538 -1.856812 22 8 0 1.882595 2.208691 0.074157 23 8 0 1.883124 -2.208317 0.074403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535034 0.000000 3 C 2.508015 1.525373 0.000000 4 C 2.578909 2.508009 1.535033 0.000000 5 C 2.393784 2.838410 2.450773 1.504638 0.000000 6 C 1.504638 2.450780 2.838397 2.393785 1.344083 7 H 1.118143 2.197761 3.489100 3.696751 3.358588 8 H 2.175028 1.119240 2.183119 3.266603 3.252278 9 H 3.266579 2.183120 1.119239 2.175027 2.735192 10 H 3.696751 3.489097 2.197762 1.118143 2.193000 11 H 3.446130 3.847958 3.285000 2.255435 1.093157 12 H 2.255436 3.285010 3.847941 3.446131 2.175595 13 H 2.179362 1.120682 2.185215 3.270993 3.855582 14 H 3.271028 2.185217 1.120681 2.179363 3.429948 15 C 2.546797 2.950734 3.492046 3.518838 4.197087 16 C 1.535992 2.496072 2.931529 2.520912 2.832833 17 C 2.520906 2.931488 2.496064 1.535990 2.437731 18 C 3.518775 3.491913 2.950672 2.546790 3.813484 19 O 3.523556 3.516775 3.516830 3.523598 4.611673 20 H 2.184760 3.476219 3.960587 3.295918 3.261181 21 H 3.295956 3.960576 3.476213 2.184762 2.731616 22 O 4.659160 4.425172 3.583982 3.212006 4.617156 23 O 3.212058 3.584151 4.425391 4.659255 5.220654 6 7 8 9 10 6 C 0.000000 7 H 2.193000 0.000000 8 H 2.735227 2.510758 0.000000 9 H 3.252222 4.170423 2.303249 0.000000 10 H 3.358588 4.814334 4.170455 2.510776 0.000000 11 H 2.175594 4.337160 4.113423 3.294948 2.477400 12 H 1.093157 2.477401 3.294983 4.113353 4.337161 13 H 3.429951 2.532754 1.807710 2.929469 4.185926 14 H 3.855588 4.185962 2.929445 1.807708 2.532741 15 C 3.813484 2.863308 3.975532 4.590307 4.382387 16 C 2.437719 2.191897 3.470221 3.951088 3.501951 17 C 2.832853 3.501948 3.951070 3.470214 2.191895 18 C 4.197071 4.382319 4.590181 3.975494 2.863330 19 O 4.611660 4.090591 4.610860 4.610928 4.090657 20 H 2.731557 2.505821 4.330200 4.918288 4.200928 21 H 3.261266 4.200975 4.918314 4.330199 2.505797 22 O 5.220618 5.563197 5.471144 4.445282 3.112026 23 O 4.617174 3.112042 4.445424 5.471366 5.563296 11 12 13 14 15 11 H 0.000000 12 H 2.632441 0.000000 13 H 4.896373 4.230974 0.000000 14 H 4.230959 4.896374 2.307135 0.000000 15 C 5.238921 4.629031 2.575252 3.450663 0.000000 16 C 3.846240 3.273370 2.742219 3.330877 1.510892 17 C 3.273386 3.846266 3.330784 2.742231 2.413496 18 C 4.629050 5.238912 3.450447 2.575208 2.286177 19 O 5.572002 5.571981 3.081657 3.081785 1.398612 20 H 4.128995 3.291260 3.757360 4.423380 2.152046 21 H 3.291322 4.129100 4.423301 3.757348 3.166999 22 O 5.280154 6.285486 4.345107 2.947893 3.403857 23 O 6.285507 5.280140 2.948103 4.345422 1.219909 16 17 18 19 20 16 C 0.000000 17 C 1.549382 0.000000 18 C 2.413495 1.510894 0.000000 19 O 2.399479 2.399480 1.398611 0.000000 20 H 1.121175 2.217174 3.167051 3.123618 0.000000 21 H 2.217172 1.121175 2.152048 3.123578 2.361472 22 O 3.625036 2.509434 1.219909 2.218669 4.332031 23 O 2.509431 3.625036 3.403857 2.218670 2.887108 21 22 23 21 H 0.000000 22 O 2.887148 0.000000 23 O 4.331952 4.417008 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961487 0.9012551 0.6733790 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 475.2305830972 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159902973534 A.U. after 12 cycles Convg = 0.2700D-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 0.000006311 0.000022202 -0.000021277 2 6 0.000142092 -0.000017277 -0.000063068 3 6 0.000142198 0.000016604 -0.000062866 4 6 0.000006213 -0.000022333 -0.000020992 5 6 0.000020709 0.000015824 0.000061647 6 6 0.000020770 -0.000015768 0.000061410 7 1 0.000002090 0.000003653 -0.000002256 8 1 0.000046444 0.000008742 -0.000020414 9 1 0.000046195 -0.000008656 -0.000020181 10 1 0.000002052 -0.000003666 -0.000002184 11 1 0.000020607 -0.000011758 0.000019909 12 1 0.000020702 0.000011863 0.000019915 13 1 -0.000021071 0.000007294 -0.000010381 14 1 -0.000020881 -0.000007318 -0.000010254 15 6 0.000037585 0.000040520 0.000015407 16 6 0.000042856 0.000013076 -0.000065503 17 6 0.000042984 -0.000012811 -0.000065365 18 6 0.000037626 -0.000040005 0.000015215 19 8 -0.000354625 -0.000000154 0.000159706 20 1 0.000004815 -0.000002062 -0.000003225 21 1 0.000004805 0.000002086 -0.000003174 22 8 -0.000125020 -0.000019156 0.000008398 23 8 -0.000125459 0.000019100 0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354625 RMS 0.000062667 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= -0.0000036399 Current lowest Hessian eigenvalue = 0.0001903929 Pt 92 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191409 -1.289554 -0.030931 2 6 0 -1.104314 -0.762615 1.408320 3 6 0 -1.104529 0.762798 1.408119 4 6 0 -1.191706 1.289321 -0.031278 5 6 0 -2.408060 0.671691 -0.665352 6 6 0 -2.407913 -0.672376 -0.665159 7 1 0 -1.218739 -2.407268 -0.045302 8 1 0 -1.975606 -1.151575 1.993227 9 1 0 -1.975959 1.151668 1.992880 10 1 0 -1.219290 2.407025 -0.045959 11 1 0 -3.196520 1.315663 -1.063587 12 1 0 -3.196232 -1.316637 -1.063207 13 1 0 -0.171050 -1.153314 1.890317 14 1 0 -0.171399 1.153889 1.890057 15 6 0 1.343105 -1.142888 -0.178137 16 6 0 0.024058 -0.774734 -0.816610 17 6 0 0.023907 0.774563 -0.816771 18 6 0 1.342843 1.143101 -0.178285 19 8 0 2.075814 0.000212 0.156868 20 1 0 -0.000449 -1.181835 -1.860719 21 1 0 -0.000605 1.181440 -1.860967 22 8 0 1.878932 2.208912 0.076243 23 8 0 1.879464 -2.208545 0.076465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535152 0.000000 3 C 2.508098 1.525413 0.000000 4 C 2.578875 2.508091 1.535152 0.000000 5 C 2.393577 2.838504 2.450873 1.504338 0.000000 6 C 1.504338 2.450883 2.838488 2.393578 1.344067 7 H 1.118141 2.197951 3.489239 3.696714 3.358413 8 H 2.175136 1.119177 2.183106 3.266664 3.252593 9 H 3.266633 2.183107 1.119177 2.175136 2.735560 10 H 3.696714 3.489235 2.197952 1.118141 2.192762 11 H 3.445867 3.847972 3.285030 2.255136 1.093142 12 H 2.255137 3.285043 3.847950 3.445869 2.175534 13 H 2.179653 1.120691 2.185264 3.271197 3.855684 14 H 3.271242 2.185267 1.120691 2.179655 3.430056 15 C 2.543019 2.941312 3.484072 3.516031 4.195392 16 C 1.536129 2.494731 2.930381 2.520942 2.833764 17 C 2.520936 2.930330 2.494723 1.536128 2.438847 18 C 3.515958 3.483913 2.941247 2.543015 3.811657 19 O 3.517601 3.501608 3.501678 3.517654 4.607826 20 H 2.185890 3.475756 3.960541 3.297356 3.265126 21 H 3.297402 3.960526 3.475749 2.185891 2.735905 22 O 4.655937 4.416352 3.572979 3.207183 4.614251 23 O 3.207233 3.573162 4.416604 4.656045 5.218133 6 7 8 9 10 6 C 0.000000 7 H 2.192763 0.000000 8 H 2.735606 2.511019 0.000000 9 H 3.252521 4.170562 2.303243 0.000000 10 H 3.358413 4.814293 4.170603 2.511042 0.000000 11 H 2.175533 4.336904 4.113637 3.295248 2.477111 12 H 1.093143 2.477113 3.295294 4.113546 4.336905 13 H 3.430060 2.533114 1.807489 2.929361 4.186166 14 H 3.855692 4.186212 2.929329 1.807488 2.533097 15 C 3.811654 2.859955 3.965948 4.581974 4.380093 16 C 2.438831 2.191946 3.469273 3.950231 3.501914 17 C 2.833790 3.501911 3.950209 3.469267 2.191944 18 C 4.195375 4.380012 4.581824 3.965914 2.859988 19 O 4.607810 4.085451 4.594871 4.594960 4.085535 20 H 2.735835 2.506323 4.330712 4.919156 4.202242 21 H 3.265229 4.202299 4.919187 4.330710 2.506293 22 O 5.218096 5.560526 5.461242 4.432995 3.106953 23 O 4.614263 3.106957 4.433140 5.461498 5.560643 11 12 13 14 15 11 H 0.000000 12 H 2.632300 0.000000 13 H 4.896413 4.231040 0.000000 14 H 4.231021 4.896415 2.307203 0.000000 15 C 5.238004 4.628079 2.563450 3.441850 0.000000 16 C 3.847451 3.274864 2.740227 3.329240 1.510983 17 C 3.274883 3.847485 3.329121 2.740247 2.413453 18 C 4.628104 5.237995 3.441585 2.563412 2.285990 19 O 5.569330 5.569304 3.063310 3.063476 1.398488 20 H 4.133737 3.296547 3.755022 4.421895 2.153540 21 H 3.296620 4.133865 4.421794 3.755012 3.168592 22 O 5.278003 6.283719 4.335650 2.933744 3.403878 23 O 6.283739 5.277977 2.933970 4.336026 1.219889 16 17 18 19 20 16 C 0.000000 17 C 1.549297 0.000000 18 C 2.413451 1.510985 0.000000 19 O 2.399564 2.399566 1.398489 0.000000 20 H 1.120935 2.217637 3.168651 3.127101 0.000000 21 H 2.217635 1.120935 2.153542 3.127056 2.363276 22 O 3.624898 2.509173 1.219889 2.218923 4.333712 23 O 2.509169 3.624900 3.403879 2.218924 2.888060 21 22 23 21 H 0.000000 22 O 2.888103 0.000000 23 O 4.333625 4.417457 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962444 0.9036281 0.6746261 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 475.4056546708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159909045120 A.U. after 11 cycles Convg = 0.4721D-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 -0.000012917 0.000005326 0.000016486 2 6 -0.000035015 -0.000004397 0.000007867 3 6 -0.000034765 0.000003715 0.000008098 4 6 -0.000012825 -0.000005443 0.000016913 5 6 0.000010885 0.000004085 -0.000006988 6 6 0.000010585 -0.000004152 -0.000007418 7 1 -0.000000722 0.000000899 0.000001374 8 1 0.000003526 0.000002179 -0.000006026 9 1 0.000003505 -0.000002195 -0.000005931 10 1 -0.000000714 -0.000000906 0.000001450 11 1 0.000006942 -0.000002822 0.000000416 12 1 0.000007273 0.000003134 0.000000536 13 1 -0.000012887 0.000001813 0.000002333 14 1 -0.000012802 -0.000001896 0.000002372 15 6 0.000028214 0.000009838 0.000003636 16 6 0.000009407 0.000003023 0.000028133 17 6 0.000009390 -0.000002901 0.000028195 18 6 0.000028285 -0.000009598 0.000003348 19 8 -0.000029433 0.000000063 -0.000036878 20 1 0.000000505 0.000000204 0.000002552 21 1 0.000000475 -0.000000188 0.000002570 22 8 0.000016725 -0.000006560 -0.000032082 23 8 0.000016363 0.000006778 -0.000030954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036878 RMS 0.000013697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047413 Magnitude of corrector gradient = 0.0000869958 Magnitude of analytic gradient = 0.0001137726 Magnitude of difference = 0.0000760137 Angle between gradients (degrees)= 41.8983 Pt 92 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190608 -1.289542 -0.032092 2 6 0 -1.100523 -0.762617 1.407044 3 6 0 -1.100746 0.762816 1.406837 4 6 0 -1.190908 1.289312 -0.032450 5 6 0 -2.408324 0.671683 -0.664128 6 6 0 -2.408176 -0.672375 -0.663927 7 1 0 -1.217940 -2.407254 -0.046504 8 1 0 -1.970558 -1.151565 1.993763 9 1 0 -1.970929 1.151671 1.993400 10 1 0 -1.218499 2.407013 -0.047183 11 1 0 -3.197626 1.315623 -1.060722 12 1 0 -3.197335 -1.316608 -1.060327 13 1 0 -0.166335 -1.153319 1.887250 14 1 0 -0.166701 1.153925 1.886989 15 6 0 1.342088 -1.142842 -0.178109 16 6 0 0.024150 -0.774714 -0.819004 17 6 0 0.024001 0.774542 -0.819166 18 6 0 1.341824 1.143051 -0.178249 19 8 0 2.073200 0.000209 0.160266 20 1 0 0.000008 -1.182287 -1.862808 21 1 0 -0.000137 1.181890 -1.863058 22 8 0 1.877050 2.209008 0.077432 23 8 0 1.877588 -2.208646 0.077633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535212 0.000000 3 C 2.508140 1.525434 0.000000 4 C 2.578853 2.508131 1.535211 0.000000 5 C 2.393472 2.838541 2.450910 1.504189 0.000000 6 C 1.504188 2.450922 2.838522 2.393474 1.344058 7 H 1.118139 2.198049 3.489309 3.696691 3.358322 8 H 2.175189 1.119143 2.183097 3.266692 3.252731 9 H 3.266655 2.183099 1.119143 2.175189 2.735719 10 H 3.696691 3.489305 2.198050 1.118139 2.192641 11 H 3.445734 3.847959 3.285018 2.254984 1.093134 12 H 2.254984 3.285033 3.847933 3.445736 2.175503 13 H 2.179808 1.120693 2.185291 3.271306 3.855733 14 H 3.271358 2.185293 1.120693 2.179811 3.430107 15 C 2.541140 2.936602 3.480090 3.514635 4.194557 16 C 1.536202 2.494058 2.929805 2.520959 2.834252 17 C 2.520952 2.929747 2.494049 1.536201 2.439430 18 C 3.514553 3.479911 2.936533 2.541138 3.810758 19 O 3.514669 3.494120 3.494201 3.514730 4.605927 20 H 2.186457 3.475518 3.960514 3.298074 3.267125 21 H 3.298126 3.960495 3.475511 2.186458 2.738085 22 O 4.654285 4.411844 3.567360 3.204728 4.612777 23 O 3.204780 3.567559 4.412125 4.654406 5.216852 6 7 8 9 10 6 C 0.000000 7 H 2.192642 0.000000 8 H 2.735772 2.511150 0.000000 9 H 3.252647 4.170629 2.303237 0.000000 10 H 3.358323 4.814267 4.170676 2.511178 0.000000 11 H 2.175503 4.336774 4.113708 3.295349 2.476961 12 H 1.093134 2.476963 3.295404 4.113602 4.336774 13 H 3.430111 2.533304 1.807366 2.929301 4.186292 14 H 3.855743 4.186346 2.929264 1.807365 2.533285 15 C 3.810753 2.858287 3.961153 4.577808 4.378952 16 C 2.439412 2.191970 3.468795 3.949799 3.501895 17 C 2.834281 3.501892 3.949775 3.468789 2.191968 18 C 4.194538 4.378860 4.577639 3.961119 2.858327 19 O 4.605908 4.082920 4.586968 4.587071 4.083016 20 H 2.738006 2.506573 4.330961 4.919583 4.202895 21 H 3.267241 4.202959 4.919618 4.330958 2.506538 22 O 5.216813 5.559154 5.456177 4.426719 3.104378 23 O 4.612788 3.104376 4.426872 5.456462 5.559284 11 12 13 14 15 11 H 0.000000 12 H 2.632231 0.000000 13 H 4.896421 4.231056 0.000000 14 H 4.231035 4.896422 2.307243 0.000000 15 C 5.237562 4.627620 2.557569 3.437472 0.000000 16 C 3.848087 3.275645 2.739240 3.328433 1.511035 17 C 3.275667 3.848125 3.328296 2.739265 2.413435 18 C 4.627650 5.237551 3.437170 2.557532 2.285893 19 O 5.568009 5.567979 3.054278 3.054470 1.398423 20 H 4.136153 3.299245 3.753857 4.421160 2.154285 21 H 3.299328 4.136296 4.421044 3.753848 3.169384 22 O 5.276918 6.282821 4.330831 2.926536 3.403877 23 O 6.282843 5.276886 2.926781 4.331254 1.219878 16 17 18 19 20 16 C 0.000000 17 C 1.549256 0.000000 18 C 2.413432 1.511037 0.000000 19 O 2.399600 2.399603 1.398424 0.000000 20 H 1.120815 2.217869 3.169449 3.128778 0.000000 21 H 2.217867 1.120815 2.154286 3.128727 2.364177 22 O 3.624835 2.509058 1.219878 2.219037 4.334593 23 O 2.509054 3.624837 3.403879 2.219039 2.888604 21 22 23 21 H 0.000000 22 O 2.888650 0.000000 23 O 4.334497 4.417654 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963048 0.9048187 0.6752515 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 475.4937337949 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-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) = -0.159905037831 A.U. after 11 cycles Convg = 0.2470D-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 -0.000019905 -0.000004055 0.000036232 2 6 -0.000124718 0.000002771 0.000045162 3 6 -0.000124392 -0.000003469 0.000045426 4 6 -0.000019748 0.000003943 0.000036738 5 6 0.000008215 -0.000002386 -0.000042353 6 6 0.000008248 0.000002710 -0.000042649 7 1 -0.000001967 -0.000000644 0.000003355 8 1 -0.000019662 -0.000001422 0.000001810 9 1 -0.000019551 0.000001348 0.000001832 10 1 -0.000001939 0.000000635 0.000003434 11 1 -0.000000300 0.000002074 -0.000010162 12 1 -0.000000400 -0.000002114 -0.000010265 13 1 -0.000008029 -0.000001249 0.000009533 14 1 -0.000008002 0.000001129 0.000009520 15 6 0.000020346 -0.000007224 -0.000003113 16 6 -0.000008374 -0.000002390 0.000074669 17 6 -0.000008474 0.000002452 0.000074714 18 6 0.000020435 0.000007319 -0.000003450 19 8 0.000136350 0.000000196 -0.000128586 20 1 -0.000001852 0.000001382 0.000005452 21 1 -0.000001894 -0.000001367 0.000005453 22 8 0.000087994 0.000002180 -0.000056962 23 8 0.000087619 -0.000001820 -0.000055791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136350 RMS 0.000040466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035073 Magnitude of corrector gradient = 0.0003330311 Magnitude of analytic gradient = 0.0003361330 Magnitude of difference = 0.0000477323 Angle between gradients (degrees)= 8.1637 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036369 Current lowest Hessian eigenvalue = 0.0000036374 Pt 92 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: 2 CHANGE IN THE REACTION COORDINATE = 0.06629 NET REACTION COORDINATE UP TO THIS POINT = 6.01587 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000959 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10949 -6.01587 2 -0.10948 -5.94957 3 -0.10944 -5.81702 4 -0.10932 -5.55209 5 -0.10911 -5.28932 6 -0.10875 -5.02757 7 -0.10811 -4.76565 8 -0.10699 -4.50570 9 -0.10481 -4.24393 10 -0.10100 -3.97957 11 -0.09550 -3.71447 12 -0.08857 -3.44921 13 -0.08059 -3.18389 14 -0.07195 -2.91855 15 -0.06297 -2.65322 16 -0.05394 -2.38788 17 -0.04506 -2.12255 18 -0.03649 -1.85722 19 -0.02839 -1.59190 20 -0.02087 -1.32659 21 -0.01409 -1.06128 22 -0.00828 -0.79598 23 -0.00377 -0.53068 24 -0.00093 -0.26539 25 0.00000 0.00000 26 -0.00079 0.26533 27 -0.00277 0.53057 28 -0.00537 0.79581 29 -0.00817 1.06105 30 -0.01095 1.32629 31 -0.01357 1.59155 32 -0.01599 1.85683 33 -0.01821 2.12213 34 -0.02022 2.38745 35 -0.02204 2.65278 36 -0.02369 2.91811 37 -0.02518 3.18344 38 -0.02654 3.44877 39 -0.02778 3.71410 40 -0.02892 3.97943 41 -0.02997 4.24476 42 -0.03093 4.51009 43 -0.03182 4.77543 44 -0.03265 5.04076 45 -0.03341 5.30610 46 -0.03413 5.57143 47 -0.03479 5.83677 48 -0.03540 6.10210 49 -0.03598 6.36743 50 -0.03652 6.63276 51 -0.03702 6.89809 52 -0.03750 7.16342 53 -0.03794 7.42875 54 -0.03837 7.69408 55 -0.03877 7.95941 56 -0.03915 8.22474 57 -0.03951 8.49008 58 -0.03986 8.75542 59 -0.04019 9.02076 60 -0.04050 9.28610 61 -0.04080 9.55144 62 -0.04109 9.81678 63 -0.04136 10.08213 64 -0.04162 10.34748 65 -0.04187 10.61283 66 -0.04210 10.87817 67 -0.04232 11.14352 68 -0.04252 11.40887 69 -0.04272 11.67422 70 -0.04290 11.93957 71 -0.04307 12.20492 72 -0.04323 12.47027 73 -0.04338 12.73562 74 -0.04352 13.00097 75 -0.04365 13.26632 76 -0.04377 13.53167 77 -0.04388 13.79701 78 -0.04399 14.06236 79 -0.04409 14.32771 80 -0.04418 14.59307 81 -0.04426 14.85842 82 -0.04434 15.12377 83 -0.04442 15.38912 84 -0.04449 15.65448 85 -0.04456 15.91983 86 -0.04462 16.18519 87 -0.04468 16.45054 88 -0.04473 16.71590 89 -0.04478 16.98125 90 -0.04483 17.24661 91 -0.04487 17.51196 92 -0.04491 17.77731 93 -0.04495 18.04267 -------------------------------------------------------------------------- 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 -1.190608 -1.289542 -0.032092 2 6 0 -1.100523 -0.762617 1.407044 3 6 0 -1.100746 0.762816 1.406837 4 6 0 -1.190908 1.289312 -0.032450 5 6 0 -2.408324 0.671683 -0.664128 6 6 0 -2.408176 -0.672375 -0.663927 7 1 0 -1.217940 -2.407254 -0.046504 8 1 0 -1.970558 -1.151565 1.993763 9 1 0 -1.970929 1.151671 1.993400 10 1 0 -1.218499 2.407013 -0.047183 11 1 0 -3.197626 1.315623 -1.060722 12 1 0 -3.197335 -1.316608 -1.060327 13 1 0 -0.166335 -1.153319 1.887250 14 1 0 -0.166701 1.153925 1.886989 15 6 0 1.342088 -1.142842 -0.178109 16 6 0 0.024150 -0.774714 -0.819004 17 6 0 0.024001 0.774542 -0.819166 18 6 0 1.341824 1.143051 -0.178249 19 8 0 2.073200 0.000209 0.160266 20 1 0 0.000008 -1.182287 -1.862808 21 1 0 -0.000137 1.181890 -1.863058 22 8 0 1.877050 2.209008 0.077432 23 8 0 1.877588 -2.208646 0.077633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535212 0.000000 3 C 2.508140 1.525434 0.000000 4 C 2.578853 2.508131 1.535211 0.000000 5 C 2.393472 2.838541 2.450910 1.504189 0.000000 6 C 1.504188 2.450922 2.838522 2.393474 1.344058 7 H 1.118139 2.198049 3.489309 3.696691 3.358322 8 H 2.175189 1.119143 2.183097 3.266692 3.252731 9 H 3.266655 2.183099 1.119143 2.175189 2.735719 10 H 3.696691 3.489305 2.198050 1.118139 2.192641 11 H 3.445734 3.847959 3.285018 2.254984 1.093134 12 H 2.254984 3.285033 3.847933 3.445736 2.175503 13 H 2.179808 1.120693 2.185291 3.271306 3.855733 14 H 3.271358 2.185293 1.120693 2.179811 3.430107 15 C 2.541140 2.936602 3.480090 3.514635 4.194557 16 C 1.536202 2.494058 2.929805 2.520959 2.834252 17 C 2.520952 2.929747 2.494049 1.536201 2.439430 18 C 3.514553 3.479911 2.936533 2.541138 3.810758 19 O 3.514669 3.494120 3.494201 3.514730 4.605927 20 H 2.186457 3.475518 3.960514 3.298074 3.267125 21 H 3.298126 3.960495 3.475511 2.186458 2.738085 22 O 4.654285 4.411844 3.567360 3.204728 4.612777 23 O 3.204780 3.567559 4.412125 4.654406 5.216852 6 7 8 9 10 6 C 0.000000 7 H 2.192642 0.000000 8 H 2.735772 2.511150 0.000000 9 H 3.252647 4.170629 2.303237 0.000000 10 H 3.358323 4.814267 4.170676 2.511178 0.000000 11 H 2.175503 4.336774 4.113708 3.295349 2.476961 12 H 1.093134 2.476963 3.295404 4.113602 4.336774 13 H 3.430111 2.533304 1.807366 2.929301 4.186292 14 H 3.855743 4.186346 2.929264 1.807365 2.533285 15 C 3.810753 2.858287 3.961153 4.577808 4.378952 16 C 2.439412 2.191970 3.468795 3.949799 3.501895 17 C 2.834281 3.501892 3.949775 3.468789 2.191968 18 C 4.194538 4.378860 4.577639 3.961119 2.858327 19 O 4.605908 4.082920 4.586968 4.587071 4.083016 20 H 2.738006 2.506573 4.330961 4.919583 4.202895 21 H 3.267241 4.202959 4.919618 4.330958 2.506538 22 O 5.216813 5.559154 5.456177 4.426719 3.104378 23 O 4.612788 3.104376 4.426872 5.456462 5.559284 11 12 13 14 15 11 H 0.000000 12 H 2.632231 0.000000 13 H 4.896421 4.231056 0.000000 14 H 4.231035 4.896422 2.307243 0.000000 15 C 5.237562 4.627620 2.557569 3.437472 0.000000 16 C 3.848087 3.275645 2.739240 3.328433 1.511035 17 C 3.275667 3.848125 3.328296 2.739265 2.413435 18 C 4.627650 5.237551 3.437170 2.557532 2.285893 19 O 5.568009 5.567979 3.054278 3.054470 1.398423 20 H 4.136153 3.299245 3.753857 4.421160 2.154285 21 H 3.299328 4.136296 4.421044 3.753848 3.169384 22 O 5.276918 6.282821 4.330831 2.926536 3.403877 23 O 6.282843 5.276886 2.926781 4.331254 1.219878 16 17 18 19 20 16 C 0.000000 17 C 1.549256 0.000000 18 C 2.413432 1.511037 0.000000 19 O 2.399600 2.399603 1.398424 0.000000 20 H 1.120815 2.217869 3.169449 3.128778 0.000000 21 H 2.217867 1.120815 2.154286 3.128727 2.364177 22 O 3.624835 2.509058 1.219878 2.219037 4.334593 23 O 2.509054 3.624837 3.403879 2.219039 2.888604 21 22 23 21 H 0.000000 22 O 2.888650 0.000000 23 O 4.334497 4.417654 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963048 0.9048187 0.6752515 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59365 -1.48273 -1.45392 -1.37374 -1.21541 Alpha occ. eigenvalues -- -1.21102 -1.17970 -0.97490 -0.90147 -0.87239 Alpha occ. eigenvalues -- -0.84124 -0.79492 -0.69160 -0.68115 -0.66654 Alpha occ. eigenvalues -- -0.66021 -0.63042 -0.59961 -0.58571 -0.56741 Alpha occ. eigenvalues -- -0.55267 -0.54987 -0.53140 -0.51674 -0.51229 Alpha occ. eigenvalues -- -0.50699 -0.48896 -0.46006 -0.44737 -0.44297 Alpha occ. eigenvalues -- -0.43111 -0.42945 -0.41801 -0.38785 Alpha virt. eigenvalues -- 0.00600 0.02002 0.03491 0.05509 0.07890 Alpha virt. eigenvalues -- 0.08990 0.09104 0.10259 0.11281 0.12026 Alpha virt. eigenvalues -- 0.12502 0.12502 0.12754 0.13206 0.13349 Alpha virt. eigenvalues -- 0.13560 0.14484 0.14960 0.15744 0.16068 Alpha virt. eigenvalues -- 0.16076 0.16579 0.16664 0.17936 0.18794 Alpha virt. eigenvalues -- 0.19317 0.21987 0.22407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164673 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163450 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163450 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877446 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901323 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901323 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877446 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854451 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902666 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902663 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.694814 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136831 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136828 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694814 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.249308 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857529 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857531 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255017 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255017 Mulliken atomic charges: 1 1 C -0.067148 2 C -0.164672 3 C -0.164673 4 C -0.067148 5 C -0.163450 6 C -0.163450 7 H 0.122554 8 H 0.098677 9 H 0.098677 10 H 0.122554 11 H 0.145549 12 H 0.145549 13 H 0.097334 14 H 0.097337 15 C 0.305186 16 C -0.136831 17 C -0.136828 18 C 0.305186 19 O -0.249308 20 H 0.142471 21 H 0.142469 22 O -0.255017 23 O -0.255017 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055406 2 C 0.031339 3 C 0.031341 4 C 0.055406 5 C -0.017901 6 C -0.017901 15 C 0.305186 16 C 0.005640 17 C 0.005641 18 C 0.305186 19 O -0.249308 22 O -0.255017 23 O -0.255017 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.067148 2 C -0.164672 3 C -0.164673 4 C -0.067148 5 C -0.163450 6 C -0.163450 7 H 0.122554 8 H 0.098677 9 H 0.098677 10 H 0.122554 11 H 0.145549 12 H 0.145549 13 H 0.097334 14 H 0.097337 15 C 0.305186 16 C -0.136831 17 C -0.136828 18 C 0.305186 19 O -0.249308 20 H 0.142471 21 H 0.142469 22 O -0.255017 23 O -0.255017 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055406 2 C 0.031339 3 C 0.031341 4 C 0.055406 5 C -0.017901 6 C -0.017901 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.305186 16 C 0.005640 17 C 0.005641 18 C 0.305186 19 O -0.249308 20 H 0.000000 21 H 0.000000 22 O -0.255017 23 O -0.255017 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9683 Y= -0.0006 Z= -1.6983 Tot= 5.2506 N-N= 4.754937337949D+02 E-N=-8.525953038576D+02 KE=-4.740500607484D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.126 -0.004 94.388 9.039 -0.003 39.485 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019905 -0.000004055 0.000036232 2 6 -0.000124718 0.000002771 0.000045162 3 6 -0.000124392 -0.000003469 0.000045426 4 6 -0.000019748 0.000003943 0.000036738 5 6 0.000008215 -0.000002386 -0.000042353 6 6 0.000008248 0.000002710 -0.000042649 7 1 -0.000001967 -0.000000644 0.000003355 8 1 -0.000019662 -0.000001422 0.000001810 9 1 -0.000019551 0.000001348 0.000001832 10 1 -0.000001939 0.000000635 0.000003434 11 1 -0.000000300 0.000002074 -0.000010162 12 1 -0.000000400 -0.000002114 -0.000010265 13 1 -0.000008029 -0.000001249 0.000009533 14 1 -0.000008002 0.000001129 0.000009520 15 6 0.000020346 -0.000007224 -0.000003113 16 6 -0.000008374 -0.000002390 0.000074669 17 6 -0.000008474 0.000002452 0.000074714 18 6 0.000020435 0.000007319 -0.000003450 19 8 0.000136350 0.000000196 -0.000128586 20 1 -0.000001852 0.000001382 0.000005452 21 1 -0.000001894 -0.000001367 0.000005453 22 8 0.000087994 0.000002180 -0.000056962 23 8 0.000087619 -0.000001820 -0.000055791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136350 RMS 0.000040466 This type of calculation cannot be archived. SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 7 minutes 6.2 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 3 13:10:16 2012.