Entering Link 1 = C:\G09W\l1.exe PID= 3784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\IRC_EXO_AM1_SL2010.chk ---------------------------------------------------- # irc=(maxpoints=120,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=120,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=120,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.36972 1.35589 0.13525 C -0.9652 0.76018 1.43944 C -0.96649 -0.7619 1.43844 C -1.37141 -1.35509 0.13325 C -2.30693 -0.6968 -0.66408 C -2.30617 0.69995 -0.66296 H -1.21024 2.4417 0.03268 H 0.04595 1.14401 1.7455 H 0.04388 -1.1479 1.74437 H -1.21317 -2.44092 0.02889 H -2.91551 -1.25214 -1.39217 H -2.91429 1.25714 -1.39 H -1.69173 1.12982 2.21646 H -1.694 -1.13136 2.21464 C 1.42559 1.1395 -0.2383 C 0.29232 0.70536 -1.09963 C 0.29183 -0.70473 -1.10008 C 1.42449 -1.14014 -0.23858 O 2.07718 -0.00071 0.27401 H -0.06586 1.34764 -1.90767 H -0.06636 -1.34627 -1.9087 O 1.88474 -2.21938 0.09779 O 1.88701 2.2182 0.09814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369717 1.355887 0.135245 2 6 0 -0.965196 0.760180 1.439435 3 6 0 -0.966488 -0.761904 1.438440 4 6 0 -1.371407 -1.355087 0.133245 5 6 0 -2.306934 -0.696800 -0.664076 6 6 0 -2.306166 0.699951 -0.662959 7 1 0 -1.210235 2.441700 0.032675 8 1 0 0.045954 1.144014 1.745498 9 1 0 0.043878 -1.147895 1.744373 10 1 0 -1.213166 -2.440918 0.028892 11 1 0 -2.915507 -1.252137 -1.392165 12 1 0 -2.914293 1.257144 -1.390004 13 1 0 -1.691731 1.129823 2.216459 14 1 0 -1.694001 -1.131355 2.214638 15 6 0 1.425590 1.139501 -0.238304 16 6 0 0.292321 0.705357 -1.099632 17 6 0 0.291825 -0.704732 -1.100079 18 6 0 1.424488 -1.140144 -0.238576 19 8 0 2.077176 -0.000705 0.274011 20 1 0 -0.065861 1.347641 -1.907666 21 1 0 -0.066357 -1.346265 -1.908701 22 8 0 1.884738 -2.219375 0.097791 23 8 0 1.887014 2.218204 0.098144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489770 0.000000 3 C 2.519117 1.522085 0.000000 4 C 2.710975 2.519026 1.489751 0.000000 5 C 2.393912 2.889258 2.494315 1.394372 0.000000 6 C 1.394388 2.494371 2.889227 2.393929 1.396752 7 H 1.102245 2.206021 3.506945 3.801537 3.396821 8 H 2.154514 1.124023 2.179873 3.294507 3.838063 9 H 3.294915 2.179901 1.124021 2.154459 3.395649 10 H 3.801519 3.506872 2.206074 1.102252 2.172206 11 H 3.394737 3.983854 3.471502 2.172952 1.099488 12 H 2.172982 3.471553 3.983791 3.394781 2.171118 13 H 2.118077 1.126168 2.170235 3.258399 3.465907 14 H 3.258130 2.170254 1.126167 2.118093 2.975150 15 C 2.828445 2.945259 3.485520 3.766193 4.181509 16 C 2.170364 2.833940 3.190496 2.921199 2.985277 17 C 2.921112 3.189859 2.833849 2.170343 2.635092 18 C 3.765301 3.483898 2.944862 2.828689 3.781681 19 O 3.706841 3.345622 3.346522 3.707680 4.537067 20 H 2.423550 3.515252 4.056813 3.629670 3.278515 21 H 3.630164 4.056481 3.514977 2.423381 2.644065 22 O 4.834809 4.335883 3.471462 3.369085 4.524245 23 O 3.369164 3.472751 4.338192 4.836005 5.164051 6 7 8 9 10 6 C 0.000000 7 H 2.172248 0.000000 8 H 3.395633 2.489129 0.000000 9 H 3.838292 4.169880 2.291910 0.000000 10 H 3.396817 4.882620 4.169395 2.488964 0.000000 11 H 2.171102 4.310749 4.935253 4.313548 2.516062 12 H 1.099489 2.516148 4.313610 4.935515 4.310773 13 H 2.975461 2.592638 1.800432 2.902276 4.214815 14 H 3.465399 4.214465 2.902557 1.800457 2.592999 15 C 3.781473 2.952410 2.416379 3.327509 4.455763 16 C 2.634928 2.560211 2.889270 3.403620 3.665938 17 C 2.985593 3.665972 3.402297 2.889425 2.560062 18 C 4.181367 4.454767 3.324798 2.416243 2.953095 19 O 4.536796 4.102518 2.757085 2.759042 4.103788 20 H 2.643438 2.504292 3.660543 4.424605 4.406784 21 H 3.279576 4.407502 4.423491 3.660116 2.503538 22 O 5.163805 5.595419 4.172344 2.692223 3.106580 23 O 4.524061 3.105992 2.693912 4.175864 5.596725 11 12 13 14 15 11 H 0.000000 12 H 2.509282 0.000000 13 H 4.493721 3.810176 0.000000 14 H 3.809947 4.493048 2.261180 0.000000 15 C 5.088856 4.491641 3.967826 4.572260 0.000000 16 C 3.769286 3.266674 3.887556 4.278244 1.488175 17 C 3.266794 3.769908 4.277793 3.887526 2.330080 18 C 4.492089 5.088988 4.570642 3.967784 2.279645 19 O 5.410093 5.409796 4.388150 4.389326 1.409646 20 H 3.891667 2.896503 4.438390 5.078351 2.248225 21 H 2.897124 3.893267 5.078366 4.438168 3.345918 22 O 5.118386 6.109862 5.338259 4.297930 3.406732 23 O 6.109705 5.117692 4.298750 5.340670 1.220537 16 17 18 19 20 16 C 0.000000 17 C 1.410089 0.000000 18 C 2.330042 1.488186 0.000000 19 O 2.360323 2.360351 1.409634 0.000000 20 H 1.092585 2.234361 3.346054 3.342209 0.000000 21 H 2.234367 1.092579 2.248204 3.342080 2.693906 22 O 3.538880 2.503279 1.220538 2.233961 4.533244 23 O 2.503282 3.538915 3.406730 2.233976 2.931702 21 22 23 21 H 0.000000 22 O 2.931741 0.000000 23 O 4.533048 4.437580 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200642 0.8808977 0.6754429 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5628001013 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) = -0.504198275221E-01 A.U. after 17 cycles Convg = 0.4078D-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=1.48D-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= 9 RMS=4.78D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.53D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.57D-09 Max=1.29D-08 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 -1.45667 -1.44457 -1.36911 -1.23239 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 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080714 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080691 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148987 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148951 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 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892492 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861891 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859921 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 0.897097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677293 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205188 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205198 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 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 6.264542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829379 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263270 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263254 Mulliken atomic charges: 1 1 C -0.080714 2 C -0.151522 3 C -0.151516 4 C -0.080691 5 C -0.148987 6 C -0.148951 7 H 0.138119 8 H 0.107494 9 H 0.107508 10 H 0.138109 11 H 0.140074 12 H 0.140079 13 H 0.102903 14 H 0.102899 15 C 0.322707 16 C -0.205188 17 C -0.205198 18 C 0.322703 19 O -0.264542 20 H 0.170618 21 H 0.170621 22 O -0.263270 23 O -0.263254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057405 2 C 0.058875 3 C 0.058891 4 C 0.057418 5 C -0.008913 6 C -0.008872 15 C 0.322707 16 C -0.034570 17 C -0.034577 18 C 0.322703 19 O -0.264542 22 O -0.263270 23 O -0.263254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119409 2 C -0.063211 3 C -0.063175 4 C -0.119346 5 C -0.157157 6 C -0.157048 7 H 0.098362 8 H 0.057108 9 H 0.057129 10 H 0.098360 11 H 0.140647 12 H 0.140652 13 H 0.058148 14 H 0.058141 15 C 1.155065 16 C -0.136123 17 C -0.136087 18 C 1.154925 19 O -0.819596 20 H 0.094460 21 H 0.094450 22 O -0.718123 23 O -0.718189 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021047 2 C 0.052045 3 C 0.052095 4 C -0.020986 5 C -0.016510 6 C -0.016396 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 1.155065 16 C -0.041664 17 C -0.041637 18 C 1.154925 19 O -0.819596 20 H 0.000000 21 H 0.000000 22 O -0.718123 23 O -0.718189 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0022 Z= -1.7787 Tot= 5.5639 N-N= 4.705628001013D+02 E-N=-8.432769859330D+02 KE=-4.715053931503D+01 Exact polarizability: 112.805 0.010 122.735 7.069 0.012 70.267 Approx polarizability: 87.611 0.016 117.864 8.106 0.017 51.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003094 -0.000004391 0.000003232 2 6 -0.000000909 0.000001072 0.000008034 3 6 0.000004835 0.000006915 -0.000000690 4 6 0.000005901 -0.000013909 -0.000006217 5 6 -0.000009344 0.000000941 -0.000013101 6 6 0.000004149 0.000004999 0.000001291 7 1 0.000000162 0.000002207 -0.000005661 8 1 -0.000001129 0.000000335 -0.000007585 9 1 -0.000002322 0.000002836 0.000001704 10 1 -0.000001599 0.000000549 0.000004789 11 1 -0.000004482 -0.000003399 0.000004899 12 1 0.000002541 0.000002613 0.000002837 13 1 -0.000000300 -0.000000654 0.000000186 14 1 0.000001212 0.000000152 -0.000000880 15 6 0.000003210 -0.000004224 0.000017128 16 6 -0.000006617 0.000038994 -0.000009491 17 6 -0.000010159 -0.000027881 0.000007244 18 6 0.000019657 -0.000004433 -0.000006640 19 8 -0.000000477 0.000004391 -0.000000021 20 1 0.000006393 -0.000002163 -0.000000085 21 1 -0.000004275 0.000000035 -0.000000294 22 8 0.000000426 0.000002566 0.000000154 23 8 -0.000003779 -0.000007549 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038994 RMS 0.000008064 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 -1.451416 1.359829 0.151192 2 6 0 -1.029883 0.760122 1.446938 3 6 0 -1.031175 -0.761826 1.445944 4 6 0 -1.453116 -1.359003 0.149184 5 6 0 -2.369066 -0.701699 -0.653923 6 6 0 -2.368292 0.704864 -0.652798 7 1 0 -1.277042 2.442696 0.042994 8 1 0 -0.018075 1.144677 1.749009 9 1 0 -0.020150 -1.148533 1.747885 10 1 0 -1.279974 -2.441895 0.039209 11 1 0 -2.970839 -1.249331 -1.393747 12 1 0 -2.969637 1.254365 -1.391584 13 1 0 -1.753169 1.128455 2.228381 14 1 0 -1.755438 -1.129978 2.226565 15 6 0 1.361611 1.139524 -0.230129 16 6 0 0.240455 0.698751 -1.104129 17 6 0 0.239969 -0.698108 -1.104565 18 6 0 1.360512 -1.140148 -0.230404 19 8 0 2.012872 -0.000695 0.283086 20 1 0 -0.145670 1.353792 -1.888822 21 1 0 -0.146199 -1.352404 -1.889849 22 8 0 1.819497 -2.219575 0.105569 23 8 0 1.821774 2.218424 0.105923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488723 0.000000 3 C 2.520794 1.521949 0.000000 4 C 2.718833 2.520710 1.488704 0.000000 5 C 2.395870 2.888589 2.490584 1.384195 0.000000 6 C 1.384212 2.490639 2.888560 2.395885 1.406563 7 H 1.102141 2.205267 3.506805 3.807255 3.400799 8 H 2.157261 1.123782 2.180132 3.299575 3.835408 9 H 3.299974 2.180159 1.123780 2.157205 3.389064 10 H 3.807235 3.506731 2.205320 1.102147 2.166757 11 H 3.391637 3.984307 3.473298 2.167060 1.099714 12 H 2.167090 3.473346 3.984247 3.391680 2.175090 13 H 2.111706 1.126706 2.169481 3.255847 3.469362 14 H 3.255571 2.169499 1.126705 2.111721 2.976101 15 C 2.847290 2.945461 3.485653 3.782751 4.181825 16 C 2.208004 2.850521 3.202062 2.945051 2.995588 17 C 2.944964 3.201425 2.850431 2.207986 2.647670 18 C 3.781856 3.484033 2.945069 2.847540 3.779068 19 O 3.724206 3.345407 3.346308 3.725050 4.535502 20 H 2.422121 3.501653 4.047298 3.636226 3.270093 21 H 3.636709 4.046951 3.501354 2.421927 2.625275 22 O 4.849029 4.335531 3.471018 3.384152 4.519385 23 O 3.384229 3.472306 4.337841 4.850233 5.164071 6 7 8 9 10 6 C 0.000000 7 H 2.166798 0.000000 8 H 3.389046 2.486029 0.000000 9 H 3.835639 4.169336 2.293212 0.000000 10 H 3.400794 4.884594 4.168850 2.485864 0.000000 11 H 2.175074 4.308624 4.932242 4.311215 2.516862 12 H 1.099715 2.516948 4.311273 4.932511 4.308651 13 H 2.976407 2.594194 1.800170 2.901535 4.214711 14 H 3.468857 4.214362 2.901818 1.800195 2.594556 15 C 3.778856 2.955562 2.412581 3.325209 4.458372 16 C 2.647508 2.580704 2.899325 3.407985 3.671864 17 C 2.995905 3.671902 3.406660 2.899486 2.580550 18 C 4.181681 4.457377 3.322499 2.412452 2.956249 19 O 4.535227 4.105038 2.754189 2.756148 4.106309 20 H 2.624674 2.489504 3.646070 4.416223 4.405813 21 H 3.271138 4.406527 4.415102 3.645623 2.488715 22 O 5.163820 5.597253 4.170822 2.688612 3.108143 23 O 4.519201 3.107558 2.690299 4.174341 5.598560 11 12 13 14 15 11 H 0.000000 12 H 2.503697 0.000000 13 H 4.500711 3.820968 0.000000 14 H 3.820747 4.500042 2.258435 0.000000 15 C 5.082397 4.485742 3.968155 4.571869 0.000000 16 C 3.767136 3.270479 3.907020 4.292012 1.488338 17 C 3.270590 3.767771 4.291557 3.906993 2.323707 18 C 4.486189 5.082541 4.570250 3.968116 2.279672 19 O 5.404464 5.404174 4.386596 4.387773 1.409833 20 H 3.873362 2.869133 4.425629 5.069209 2.251459 21 H 2.869727 3.874960 5.069205 4.425381 3.352293 22 O 5.112401 6.102912 5.336626 4.297210 3.406744 23 O 6.102743 5.111708 4.298032 5.339042 1.220125 16 17 18 19 20 16 C 0.000000 17 C 1.396859 0.000000 18 C 2.323676 1.488346 0.000000 19 O 2.356916 2.356935 1.409822 0.000000 20 H 1.092664 2.230262 3.352412 3.348301 0.000000 21 H 2.230268 1.092658 2.251441 3.348186 2.706196 22 O 3.531766 2.504835 1.220127 2.234353 4.539651 23 O 2.504836 3.531791 3.406741 2.234367 2.932138 21 22 23 21 H 0.000000 22 O 2.932173 0.000000 23 O 4.539476 4.438000 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175977 0.8785764 0.6743786 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3375294579 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512090136910E-01 A.U. after 14 cycles Convg = 0.3810D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=3.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.89D-03 Max=1.16D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.92D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=9.55D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.49D-07 Max=1.89D-06 LinEq1: Iter= 9 NonCon= 8 RMS=3.86D-08 Max=4.10D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.63D-09 Max=6.82D-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 -0.007830446 0.002281852 0.004343161 2 6 -0.000027805 0.000002233 -0.000033681 3 6 -0.000022092 0.000005689 -0.000041981 4 6 -0.007826747 -0.002297957 0.004329401 5 6 0.000902896 -0.002065138 0.000787248 6 6 0.000919107 0.002069384 0.000805387 7 1 -0.000189321 0.000021424 0.000178198 8 1 0.000028418 0.000025550 -0.000230740 9 1 0.000027267 -0.000022046 -0.000221387 10 1 -0.000191153 -0.000018667 0.000188580 11 1 0.000431621 0.000151467 -0.000303014 12 1 0.000438021 -0.000152082 -0.000305122 13 1 0.000191229 -0.000077784 0.000206527 14 1 0.000192796 0.000076751 0.000205734 15 6 0.000758506 0.000020730 0.000229214 16 6 0.006237671 -0.001893031 -0.006457500 17 6 0.006237538 0.001903073 -0.006436714 18 6 0.000776227 -0.000029386 0.000204290 19 8 0.000432724 0.000004485 0.001024440 20 1 -0.000460545 -0.000014730 0.000727241 21 1 -0.000472241 0.000012441 0.000728191 22 8 -0.000274865 -0.000106028 0.000036491 23 8 -0.000278805 0.000101771 0.000036033 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830446 RMS 0.002269861 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 -1.467991 1.364225 0.159914 2 6 0 -1.029967 0.760093 1.446950 3 6 0 -1.031250 -0.761775 1.445944 4 6 0 -1.469695 -1.363405 0.157887 5 6 0 -2.366867 -0.706113 -0.651965 6 6 0 -2.366065 0.709265 -0.650828 7 1 0 -1.282068 2.444553 0.047657 8 1 0 -0.016960 1.145169 1.743568 9 1 0 -0.019044 -1.148965 1.742535 10 1 0 -1.285046 -2.443778 0.043993 11 1 0 -2.961608 -1.246708 -1.402576 12 1 0 -2.960295 1.251747 -1.400483 13 1 0 -1.748578 1.126882 2.234028 14 1 0 -1.750860 -1.128409 2.232183 15 6 0 1.363213 1.139466 -0.229971 16 6 0 0.253677 0.693511 -1.116883 17 6 0 0.253182 -0.692859 -1.117290 18 6 0 1.362144 -1.140100 -0.230291 19 8 0 2.013534 -0.000695 0.284776 20 1 0 -0.159591 1.359126 -1.877826 21 1 0 -0.160286 -1.357730 -1.878781 22 8 0 1.819135 -2.219852 0.105713 23 8 0 1.821400 2.218696 0.106073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487717 0.000000 3 C 2.522794 1.521869 0.000000 4 C 2.727632 2.522754 1.487710 0.000000 5 C 2.398629 2.888339 2.487607 1.375795 0.000000 6 C 1.375795 2.487652 2.888276 2.398637 1.415378 7 H 1.101943 2.204310 3.506944 3.814172 3.404843 8 H 2.159036 1.123588 2.180321 3.304205 3.832478 9 H 3.304581 2.180330 1.123585 2.159046 3.382605 10 H 3.814157 3.506871 2.204317 1.101940 2.161984 11 H 3.389578 3.984756 3.474982 2.162052 1.099717 12 H 2.162051 3.475020 3.984675 3.389606 2.178452 13 H 2.106420 1.127132 2.168562 3.254177 3.474349 14 H 3.253850 2.168575 1.127134 2.106414 2.979280 15 C 2.866748 2.946744 3.486669 3.800022 4.183029 16 C 2.245932 2.867999 3.215117 2.970851 3.007049 17 C 2.970738 3.214478 2.867871 2.245889 2.661083 18 C 3.799154 3.485121 2.946393 2.867030 3.777787 19 O 3.741606 3.345496 3.346381 3.742455 4.534646 20 H 2.421636 3.488628 4.038001 3.643168 3.261903 21 H 3.643544 4.037574 3.488200 2.421281 2.607428 22 O 4.863511 4.335478 3.470865 3.398915 4.515317 23 O 3.398987 3.472141 4.337750 4.864714 5.164369 6 7 8 9 10 6 C 0.000000 7 H 2.161980 0.000000 8 H 3.382519 2.482944 0.000000 9 H 3.832715 4.169078 2.294135 0.000000 10 H 3.404858 4.888334 4.168590 2.482810 0.000000 11 H 2.178446 4.306906 4.928514 4.308126 2.517220 12 H 1.099719 2.517210 4.308091 4.928787 4.306957 13 H 2.979611 2.595015 1.799829 2.900402 4.214348 14 H 3.473798 4.214022 2.900743 1.799823 2.595256 15 C 3.777527 2.962742 2.408271 3.322398 4.464076 16 C 2.660921 2.604000 2.908509 3.412531 3.682104 17 C 3.007323 3.682044 3.411134 2.908734 2.603928 18 C 4.182887 4.463054 3.319714 2.408278 2.963516 19 O 4.534345 4.110530 2.750270 2.752264 4.111844 20 H 2.606985 2.479030 3.630512 4.406504 4.407053 21 H 3.262790 4.407598 4.405277 3.630077 2.478235 22 O 5.164104 5.601562 4.168594 2.684192 3.112859 23 O 4.515102 3.112224 2.685780 4.172095 5.602903 11 12 13 14 15 11 H 0.000000 12 H 2.498457 0.000000 13 H 4.508909 3.833213 0.000000 14 H 3.832933 4.508231 2.255293 0.000000 15 C 5.076702 4.480562 3.969218 4.571970 0.000000 16 C 3.766182 3.274397 3.927523 4.307413 1.488812 17 C 3.274601 3.766714 4.306951 3.927449 2.318818 18 C 4.481121 5.076787 4.570412 3.969220 2.279566 19 O 5.399235 5.398860 4.384575 4.385749 1.409911 20 H 3.855844 2.843120 4.414312 5.060843 2.254464 21 H 2.843677 3.857226 5.060748 4.413903 3.357918 22 O 5.106607 6.096193 5.334691 4.296275 3.406694 23 O 6.096082 5.105812 4.297091 5.337087 1.219671 16 17 18 19 20 16 C 0.000000 17 C 1.386370 0.000000 18 C 2.318809 1.488821 0.000000 19 O 2.354500 2.354510 1.409910 0.000000 20 H 1.092184 2.226980 3.358002 3.353868 0.000000 21 H 2.226981 1.092190 2.254479 3.353807 2.716856 22 O 3.526057 2.505922 1.219673 2.234840 4.545202 23 O 2.505906 3.526056 3.406694 2.234848 2.932412 21 22 23 21 H 0.000000 22 O 2.932503 0.000000 23 O 4.545058 4.438548 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2146923 0.8759190 0.6731181 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0617313762 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.531874639973E-01 A.U. after 13 cycles Convg = 0.9841D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.09D-03 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.41D-03 Max=3.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.38D-04 Max=5.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.95D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.19D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.77D-06 Max=1.87D-05 LinEq1: Iter= 8 NonCon= 43 RMS=2.36D-07 Max=1.81D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.66D-08 Max=3.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.31D-09 Max=5.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012405443 0.003686309 0.007109318 2 6 -0.000223422 0.000010043 0.000111291 3 6 -0.000222700 -0.000003660 0.000109635 4 6 -0.012414849 -0.003682741 0.007102875 5 6 0.001233299 -0.002704156 0.001117506 6 6 0.001241755 0.002698302 0.001117943 7 1 -0.000428210 0.000134883 0.000376020 8 1 0.000063795 0.000031348 -0.000400002 9 1 0.000064251 -0.000030283 -0.000399752 10 1 -0.000429101 -0.000135689 0.000376502 11 1 0.000641424 0.000207837 -0.000525569 12 1 0.000642787 -0.000208263 -0.000526347 13 1 0.000348102 -0.000122789 0.000401420 14 1 0.000347669 0.000122243 0.000401482 15 6 0.001488893 -0.000069228 -0.000040282 16 6 0.010084866 -0.002830238 -0.010211062 17 6 0.010085430 0.002828401 -0.010204253 18 6 0.001495108 0.000067392 -0.000049093 19 8 0.000695043 -0.000001280 0.001924858 20 1 -0.000721000 0.000110680 0.000914225 21 1 -0.000722674 -0.000109340 0.000917803 22 8 -0.000430212 -0.000299510 0.000184415 23 8 -0.000434811 0.000299739 0.000191068 ------------------------------------------------------------------- Cartesian Forces: Max 0.012414849 RMS 0.003610308 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 -1.484335 1.368878 0.169076 2 6 0 -1.030369 0.760091 1.447255 3 6 0 -1.031652 -0.761766 1.446248 4 6 0 -1.486051 -1.368054 0.167041 5 6 0 -2.365163 -0.709733 -0.650410 6 6 0 -2.364350 0.712878 -0.649271 7 1 0 -1.289882 2.447265 0.054161 8 1 0 -0.015683 1.145512 1.737175 9 1 0 -0.017764 -1.149293 1.736144 10 1 0 -1.292873 -2.446494 0.050501 11 1 0 -2.952426 -1.244100 -1.411317 12 1 0 -2.951103 1.249139 -1.409239 13 1 0 -1.743019 1.125154 2.241034 14 1 0 -1.745304 -1.126692 2.239192 15 6 0 1.365394 1.139340 -0.230314 16 6 0 0.267005 0.689368 -1.129965 17 6 0 0.266514 -0.688717 -1.130361 18 6 0 1.364332 -1.139976 -0.230643 19 8 0 2.014187 -0.000696 0.286805 20 1 0 -0.171886 1.363917 -1.867758 21 1 0 -0.172617 -1.362523 -1.868693 22 8 0 1.818715 -2.220196 0.105967 23 8 0 1.820977 2.219041 0.106334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486758 0.000000 3 C 2.525022 1.521858 0.000000 4 C 2.736934 2.524994 1.486753 0.000000 5 C 2.401674 2.888296 2.485344 1.369106 0.000000 6 C 1.369107 2.485388 2.888228 2.401677 1.422612 7 H 1.101788 2.203320 3.507488 3.822026 3.408708 8 H 2.160038 1.123473 2.180491 3.308371 3.829171 9 H 3.308733 2.180498 1.123470 2.160048 3.376260 10 H 3.822013 3.507423 2.203328 1.101786 2.158106 11 H 3.388301 3.985287 3.476736 2.157970 1.099729 12 H 2.157967 3.476772 3.985202 3.388324 2.180901 13 H 2.102221 1.127487 2.167532 3.253239 3.480563 14 H 3.252900 2.167543 1.127489 2.102208 2.984607 15 C 2.886721 2.949195 3.488681 3.817808 4.184807 16 C 2.283951 2.886216 3.229423 2.998069 3.019233 17 C 2.997951 3.228785 2.886084 2.283908 2.675168 18 C 3.816940 3.487146 2.948854 2.887015 3.777625 19 O 3.758889 3.345857 3.346740 3.759745 4.534293 20 H 2.423064 3.477199 4.029933 3.651178 3.254601 21 H 3.651528 4.029484 3.476735 2.422675 2.591835 22 O 4.878071 4.335717 3.471017 3.413408 4.512033 23 O 3.413473 3.472287 4.337980 4.879279 5.164702 6 7 8 9 10 6 C 0.000000 7 H 2.158100 0.000000 8 H 3.376171 2.480056 0.000000 9 H 3.829406 4.169242 2.294806 0.000000 10 H 3.408720 4.893762 4.168764 2.479925 0.000000 11 H 2.180896 4.305560 4.924195 4.304386 2.517296 12 H 1.099730 2.517280 4.304341 4.924468 4.305609 13 H 2.984943 2.595328 1.799438 2.899056 4.213993 14 H 3.480008 4.213661 2.899400 1.799434 2.595562 15 C 3.777352 2.973565 2.403835 3.319326 4.472522 16 C 2.675005 2.629877 2.916928 3.417067 3.695992 17 C 3.019498 3.695923 3.415669 2.917154 2.629810 18 C 4.184661 4.471495 3.316656 2.403856 2.974352 19 O 4.533985 4.118678 2.745494 2.747486 4.120002 20 H 2.591421 2.473324 3.614919 4.396371 4.410846 21 H 3.255453 4.411364 4.395128 3.614456 2.472503 22 O 5.164430 5.608142 4.165795 2.678986 3.120300 23 O 4.511810 3.119656 2.680564 4.169282 5.609491 11 12 13 14 15 11 H 0.000000 12 H 2.493240 0.000000 13 H 4.518373 3.846990 0.000000 14 H 3.846706 4.517696 2.251848 0.000000 15 C 5.071403 4.475944 3.971145 4.572724 0.000000 16 C 3.765926 3.278347 3.948891 4.324197 1.489398 17 C 3.278561 3.766447 4.323732 3.948813 2.315041 18 C 4.476520 5.071483 4.571174 3.971158 2.279317 19 O 5.394156 5.393771 4.382139 4.383316 1.409974 20 H 3.839465 2.819125 4.405411 5.054287 2.257186 21 H 2.819673 3.840816 5.054162 4.404961 3.362898 22 O 5.100853 6.089606 5.332525 4.295187 3.406621 23 O 6.089497 5.100041 4.295998 5.334920 1.219278 16 17 18 19 20 16 C 0.000000 17 C 1.378086 0.000000 18 C 2.315039 1.489406 0.000000 19 O 2.352885 2.352890 1.409973 0.000000 20 H 1.091778 2.224693 3.362974 3.359051 0.000000 21 H 2.224690 1.091781 2.257199 3.358997 2.726440 22 O 3.521490 2.506643 1.219280 2.235418 4.550159 23 O 2.506623 3.521480 3.406622 2.235426 2.932538 21 22 23 21 H 0.000000 22 O 2.932625 0.000000 23 O 4.550027 4.439237 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114352 0.8729620 0.6717149 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7407378223 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.557839516436E-01 A.U. after 13 cycles Convg = 0.8089D-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=1.99D-03 Max=3.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.66D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.07D-05 Max=9.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.05D-04 LinEq1: Iter= 7 NonCon= 70 RMS=1.62D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 37 RMS=2.27D-07 Max=2.08D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.79D-08 Max=4.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.61D-09 Max=6.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.05 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 -0.014227998 0.004339787 0.008486176 2 6 -0.000565314 0.000033697 0.000441315 3 6 -0.000564791 -0.000028695 0.000440857 4 6 -0.014239143 -0.004336786 0.008479846 5 6 0.001091029 -0.002543452 0.001009984 6 6 0.001099641 0.002538908 0.001011062 7 1 -0.000720877 0.000241214 0.000576584 8 1 0.000086534 0.000019772 -0.000536686 9 1 0.000086838 -0.000018535 -0.000536402 10 1 -0.000721858 -0.000241433 0.000576856 11 1 0.000709402 0.000219022 -0.000600987 12 1 0.000709968 -0.000219044 -0.000601973 13 1 0.000478229 -0.000145456 0.000568657 14 1 0.000478098 0.000144441 0.000569048 15 6 0.002265021 -0.000161612 -0.000580922 16 6 0.011750730 -0.002551124 -0.011953159 17 6 0.011752789 0.002549204 -0.011945369 18 6 0.002270346 0.000160107 -0.000587858 19 8 0.000766533 -0.000000838 0.002651983 20 1 -0.000705017 0.000143174 0.000884374 21 1 -0.000707418 -0.000143322 0.000886390 22 8 -0.000544243 -0.000449693 0.000376064 23 8 -0.000548500 0.000450663 0.000384161 ------------------------------------------------------------------- Cartesian Forces: Max 0.014239143 RMS 0.004183906 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 -1.500420 1.373617 0.178554 2 6 0 -1.031161 0.760117 1.447946 3 6 0 -1.032443 -0.761787 1.446939 4 6 0 -1.502149 -1.372789 0.176513 5 6 0 -2.363916 -0.712593 -0.649252 6 6 0 -2.363094 0.715733 -0.648112 7 1 0 -1.301022 2.450883 0.062723 8 1 0 -0.014252 1.145636 1.729701 9 1 0 -0.016328 -1.149401 1.728674 10 1 0 -1.304027 -2.450113 0.059066 11 1 0 -2.943582 -1.241636 -1.419681 12 1 0 -2.942253 1.246677 -1.417615 13 1 0 -1.736403 1.123415 2.249497 14 1 0 -1.738690 -1.124969 2.247662 15 6 0 1.368256 1.139143 -0.231305 16 6 0 0.280347 0.686262 -1.143242 17 6 0 0.279859 -0.685613 -1.143628 18 6 0 1.367199 -1.139781 -0.231641 19 8 0 2.014793 -0.000696 0.289207 20 1 0 -0.181814 1.368078 -1.859288 21 1 0 -0.182579 -1.366689 -1.860204 22 8 0 1.818246 -2.220608 0.106361 23 8 0 1.820504 2.219454 0.106735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485914 0.000000 3 C 2.527400 1.521905 0.000000 4 C 2.746407 2.527381 1.485910 0.000000 5 C 2.404820 2.888485 2.483798 1.363961 0.000000 6 C 1.363962 2.483842 2.888413 2.404819 1.428327 7 H 1.101671 2.202352 3.508480 3.830648 3.412364 8 H 2.160261 1.123440 2.180581 3.311902 3.825357 9 H 3.312253 2.180585 1.123437 2.160271 3.369941 10 H 3.830634 3.508421 2.202361 1.101669 2.155007 11 H 3.387716 3.985932 3.478537 2.154708 1.099755 12 H 2.154705 3.478571 3.985847 3.387735 2.182566 13 H 2.099308 1.127758 2.166483 3.253179 3.488187 14 H 3.252831 2.166493 1.127760 2.099291 2.992168 15 C 2.907278 2.953091 3.491904 3.836058 4.187208 16 C 2.321795 2.905127 3.244888 3.026340 3.031987 17 C 3.026217 3.244251 2.904992 2.321753 2.689736 18 C 3.835188 3.490380 2.952760 2.907583 3.778638 19 O 3.775937 3.346543 3.347425 3.776800 4.534379 20 H 2.427252 3.468257 4.023808 3.660618 3.248838 21 H 3.660945 4.023338 3.467761 2.426833 2.579240 22 O 4.892567 4.336322 3.471561 3.427644 4.509494 23 O 3.427701 3.472824 4.338577 4.893782 5.165054 6 7 8 9 10 6 C 0.000000 7 H 2.155000 0.000000 8 H 3.369847 2.477552 0.000000 9 H 3.825591 4.169877 2.295038 0.000000 10 H 3.412375 4.900998 4.169407 2.477421 0.000000 11 H 2.182563 4.304674 4.919213 4.299938 2.516992 12 H 1.099756 2.516973 4.299884 4.919488 4.304722 13 H 2.992505 2.594939 1.799024 2.897518 4.213674 14 H 3.487631 4.213339 2.897865 1.799021 2.595167 15 C 3.778356 2.988672 2.399357 3.316025 4.484214 16 C 2.689573 2.658753 2.924314 3.421341 3.713843 17 C 3.032244 3.713769 3.419941 2.924542 2.658689 18 C 4.187059 4.483182 3.313366 2.399390 2.989470 19 O 4.534063 4.129911 2.739731 2.741722 4.131244 20 H 2.578853 2.473706 3.599778 4.386178 4.417921 21 H 3.249660 4.418418 4.384921 3.599291 2.472862 22 O 5.164778 5.617345 4.162317 2.673022 3.131054 23 O 4.509264 3.130403 2.674590 4.165792 5.618703 11 12 13 14 15 11 H 0.000000 12 H 2.488315 0.000000 13 H 4.529197 3.862251 0.000000 14 H 3.861966 4.528524 2.248386 0.000000 15 C 5.066784 4.472067 3.974109 4.574341 0.000000 16 C 3.766554 3.282453 3.971028 4.342268 1.490059 17 C 3.282672 3.767071 4.341797 3.970947 2.312289 18 C 4.472655 5.066863 4.572795 3.974130 2.278924 19 O 5.389407 5.389016 4.379251 4.380431 1.410027 20 H 3.825078 2.798185 4.399855 5.050365 2.259526 21 H 2.798720 3.826405 5.050211 4.399372 3.367135 22 O 5.095311 6.083332 5.330203 4.293878 3.406529 23 O 6.083224 5.094487 4.294685 5.332598 1.218963 16 17 18 19 20 16 C 0.000000 17 C 1.371875 0.000000 18 C 2.312292 1.490067 0.000000 19 O 2.352046 2.352047 1.410026 0.000000 20 H 1.091416 2.223277 3.367200 3.363726 0.000000 21 H 2.223273 1.091418 2.259539 3.363680 2.734768 22 O 3.518029 2.507054 1.218965 2.236084 4.554414 23 O 2.507031 3.518013 3.406529 2.236093 2.932468 21 22 23 21 H 0.000000 22 O 2.932551 0.000000 23 O 4.554297 4.440063 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078575 0.8696985 0.6701774 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3742598527 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.585881816619E-01 A.U. after 12 cycles Convg = 0.4641D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.03D-02 Max=3.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.47D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.63D-03 Max=2.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.94D-04 Max=3.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=7.13D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.30D-06 Max=9.03D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.47D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 31 RMS=2.12D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.62D-08 Max=4.54D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=4.85D-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 -0.014345167 0.004360397 0.008834227 2 6 -0.000944690 0.000058451 0.000834320 3 6 -0.000944422 -0.000054517 0.000834710 4 6 -0.014356833 -0.004357501 0.008828618 5 6 0.000804611 -0.002031625 0.000748350 6 6 0.000812122 0.002028465 0.000748660 7 1 -0.000994458 0.000321355 0.000745044 8 1 0.000093147 -0.000001884 -0.000625365 9 1 0.000093568 0.000003126 -0.000625051 10 1 -0.000995556 -0.000321449 0.000745068 11 1 0.000682938 0.000202582 -0.000583219 12 1 0.000683297 -0.000202556 -0.000584044 13 1 0.000568939 -0.000142286 0.000680932 14 1 0.000568845 0.000140917 0.000681543 15 6 0.002942726 -0.000225023 -0.001243087 16 6 0.011993951 -0.001910549 -0.012248979 17 6 0.011995261 0.001907479 -0.012242110 18 6 0.002947349 0.000223698 -0.001248378 19 8 0.000691785 -0.000000443 0.003140444 20 1 -0.000540527 0.000132917 0.000719639 21 1 -0.000542596 -0.000133176 0.000721559 22 8 -0.000605127 -0.000535272 0.000563941 23 8 -0.000609164 0.000536891 0.000573178 ------------------------------------------------------------------- Cartesian Forces: Max 0.014356833 RMS 0.004267505 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= -0.0029975838 Current lowest Hessian eigenvalue = 0.0000004965 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 -1.516227 1.378233 0.188200 2 6 0 -1.032383 0.760163 1.449070 3 6 0 -1.033664 -0.761830 1.448064 4 6 0 -1.517969 -1.377401 0.186153 5 6 0 -2.363029 -0.714794 -0.648437 6 6 0 -2.362199 0.717931 -0.647297 7 1 0 -1.315615 2.455302 0.073357 8 1 0 -0.012747 1.145486 1.721243 9 1 0 -0.014817 -1.149235 1.720221 10 1 0 -1.318635 -2.454533 0.069699 11 1 0 -2.935288 -1.239396 -1.427453 12 1 0 -2.933955 1.244439 -1.425397 13 1 0 -1.728832 1.121849 2.259247 14 1 0 -1.731120 -1.123422 2.257420 15 6 0 1.371831 1.138893 -0.233037 16 6 0 0.293618 0.683983 -1.156539 17 6 0 0.293131 -0.683338 -1.156918 18 6 0 1.370779 -1.139532 -0.233378 19 8 0 2.015311 -0.000696 0.291946 20 1 0 -0.189039 1.371576 -1.852796 21 1 0 -0.189834 -1.370193 -1.853692 22 8 0 1.817741 -2.221069 0.106901 23 8 0 1.819996 2.219917 0.107284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485231 0.000000 3 C 2.529821 1.521993 0.000000 4 C 2.755636 2.529809 1.485227 0.000000 5 C 2.407861 2.888885 2.482889 1.360042 0.000000 6 C 1.360044 2.482931 2.888811 2.407858 1.432726 7 H 1.101595 2.201432 3.509879 3.839698 3.415783 8 H 2.159826 1.123481 2.180540 3.314688 3.820976 9 H 3.315029 2.180542 1.123477 2.159835 3.363536 10 H 3.839685 3.509825 2.201441 1.101593 2.152479 11 H 3.387632 3.986687 3.480350 2.152107 1.099797 12 H 2.152103 3.480382 3.986602 3.387648 2.183625 13 H 2.097659 1.127939 2.165530 3.253987 3.497155 14 H 3.253633 2.165538 1.127941 2.097638 3.001715 15 C 2.928414 2.958575 3.496463 3.854660 4.190214 16 C 2.359204 2.924599 3.261289 3.055155 3.045081 17 C 3.055028 3.260652 2.924462 2.359162 2.704576 18 C 3.853787 3.494947 2.958252 2.928729 3.780740 19 O 3.792621 3.347578 3.348460 3.793491 4.534767 20 H 2.434571 3.462278 4.020010 3.671545 3.244943 21 H 3.671851 4.019520 3.461755 2.434125 2.570013 22 O 4.906825 4.337323 3.472551 3.441659 4.507575 23 O 3.441709 3.473807 4.339571 4.908047 5.165398 6 7 8 9 10 6 C 0.000000 7 H 2.152472 0.000000 8 H 3.363437 2.475603 0.000000 9 H 3.821210 4.170962 2.294723 0.000000 10 H 3.415792 4.909837 4.170501 2.475473 0.000000 11 H 2.183623 4.304250 4.913573 4.294779 2.516264 12 H 1.099798 2.516242 4.294717 4.913853 4.304296 13 H 3.002049 2.593639 1.798598 2.895896 4.213417 14 H 3.496601 4.213079 2.896245 1.798595 2.593863 15 C 3.780450 3.008186 2.395060 3.312634 4.499218 16 C 2.704412 2.690697 2.930610 3.425137 3.735411 17 C 3.045332 3.735332 3.423737 2.930839 2.690634 18 C 4.190062 4.498181 3.309984 2.395103 3.008992 19 O 4.534445 4.144246 2.733065 2.735056 4.145588 20 H 2.569650 2.480665 3.585520 4.376219 4.428440 21 H 3.245739 4.428918 4.374948 3.585011 2.479802 22 O 5.165117 5.629165 4.158183 2.666439 3.145273 23 O 4.507338 3.144617 2.667998 4.161645 5.630532 11 12 13 14 15 11 H 0.000000 12 H 2.483837 0.000000 13 H 4.541230 3.878653 0.000000 14 H 3.878371 4.540564 2.245272 0.000000 15 C 5.063019 4.469078 3.978176 4.576981 0.000000 16 C 3.768105 3.286887 3.993698 4.361352 1.490752 17 C 3.287108 3.768619 4.360873 3.993616 2.310341 18 C 4.469676 5.063098 4.575435 3.978205 2.278425 19 O 5.385085 5.384688 4.375956 4.377139 1.410084 20 H 3.813132 2.780898 4.397979 5.049446 2.261432 21 H 2.781422 3.814438 5.049263 4.397466 3.370583 22 O 5.090108 6.077524 5.327839 4.292316 3.406426 23 O 6.077416 5.089274 4.293120 5.330237 1.218722 16 17 18 19 20 16 C 0.000000 17 C 1.367321 0.000000 18 C 2.310348 1.490759 0.000000 19 O 2.351833 2.351831 1.410082 0.000000 20 H 1.091108 2.222477 3.370639 3.367819 0.000000 21 H 2.222473 1.091109 2.261445 3.367780 2.741769 22 O 3.515474 2.507247 1.218724 2.236813 4.557925 23 O 2.507224 3.515453 3.406426 2.236822 2.932203 21 22 23 21 H 0.000000 22 O 2.932281 0.000000 23 O 4.557821 4.440987 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040444 0.8661560 0.6685307 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9688970945 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.613612029819E-01 A.U. after 13 cycles Convg = 0.3786D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.97D-02 Max=4.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.17D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.36D-03 Max=2.16D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.29D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.43D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.29D-06 Max=7.76D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.32D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 25 RMS=1.93D-07 Max=2.35D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.28D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.47D-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 -0.013589046 0.003970271 0.008550877 2 6 -0.001288303 0.000072438 0.001197360 3 6 -0.001288237 -0.000069443 0.001198405 4 6 -0.013600135 -0.003967493 0.008546413 5 6 0.000544205 -0.001490086 0.000482189 6 6 0.000550570 0.001488149 0.000481687 7 1 -0.001204269 0.000361631 0.000862617 8 1 0.000084057 -0.000025992 -0.000666308 9 1 0.000084550 0.000027199 -0.000665956 10 1 -0.001205445 -0.000361605 0.000862494 11 1 0.000604168 0.000171532 -0.000513824 12 1 0.000604456 -0.000171497 -0.000514546 13 1 0.000614279 -0.000118870 0.000731191 14 1 0.000614176 0.000117301 0.000731903 15 6 0.003446569 -0.000249152 -0.001860638 16 6 0.011463234 -0.001317113 -0.011686625 17 6 0.011463479 0.001313149 -0.011680603 18 6 0.003450557 0.000247942 -0.001864608 19 8 0.000536813 -0.000000077 0.003364249 20 1 -0.000330766 0.000105605 0.000506897 21 1 -0.000332546 -0.000105976 0.000508685 22 8 -0.000609193 -0.000553555 0.000709046 23 8 -0.000613171 0.000555643 0.000719095 ------------------------------------------------------------------- Cartesian Forces: Max 0.013600135 RMS 0.004087090 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 -1.531757 1.382551 0.197893 2 6 0 -1.034051 0.760217 1.450638 3 6 0 -1.035333 -0.761881 1.449634 4 6 0 -1.533511 -1.381716 0.195842 5 6 0 -2.362406 -0.716467 -0.647907 6 6 0 -2.361569 0.719602 -0.646768 7 1 0 -1.333467 2.460313 0.085907 8 1 0 -0.011293 1.145046 1.712002 9 1 0 -0.013357 -1.148779 1.710985 10 1 0 -1.336503 -2.459543 0.082247 11 1 0 -2.927732 -1.237446 -1.434453 12 1 0 -2.926395 1.242490 -1.432406 13 1 0 -1.720534 1.120613 2.269973 14 1 0 -1.722825 -1.122208 2.268156 15 6 0 1.376097 1.138614 -0.235520 16 6 0 0.306769 0.682310 -1.169704 17 6 0 0.306282 -0.681671 -1.170076 18 6 0 1.375049 -1.139254 -0.235865 19 8 0 2.015716 -0.000696 0.294936 20 1 0 -0.193531 1.374414 -1.848423 21 1 0 -0.194352 -1.373039 -1.849299 22 8 0 1.817228 -2.221553 0.107575 23 8 0 1.819479 2.220402 0.107967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484716 0.000000 3 C 2.532169 1.522099 0.000000 4 C 2.764268 2.532163 1.484712 0.000000 5 C 2.410649 2.889466 2.482512 1.357032 0.000000 6 C 1.357034 2.482552 2.889393 2.410644 1.436069 7 H 1.101559 2.200561 3.511576 3.848804 3.418937 8 H 2.158876 1.123582 2.180335 3.316687 3.816036 9 H 3.317019 2.180336 1.123579 2.158886 3.356978 10 H 3.848790 3.511528 2.200570 1.101557 2.150329 11 H 3.387873 3.987535 3.482139 2.150007 1.099849 12 H 2.150002 3.482169 3.987452 3.387886 2.184269 13 H 2.097085 1.128031 2.164773 3.255556 3.507262 14 H 3.255198 2.164780 1.128034 2.097062 3.012825 15 C 2.950079 2.965658 3.502373 3.873494 4.193780 16 C 2.396004 2.944496 3.278392 3.084080 3.058324 17 C 3.083948 3.277754 2.944357 2.395962 2.719516 18 C 3.872617 3.500864 2.965342 2.950403 3.783794 19 O 3.808852 3.348987 3.349869 3.809730 4.535332 20 H 2.445061 3.459410 4.018652 3.683859 3.242999 21 H 3.684145 4.018142 3.458861 2.444591 2.564155 22 O 4.920713 4.338728 3.474027 3.455513 4.506149 23 O 3.455556 3.475276 4.340971 4.921943 5.165725 6 7 8 9 10 6 C 0.000000 7 H 2.150321 0.000000 8 H 3.356872 2.474320 0.000000 9 H 3.816273 4.172423 2.293825 0.000000 10 H 3.418945 4.919858 4.171971 2.474188 0.000000 11 H 2.184267 4.304253 4.907348 4.288966 2.515136 12 H 1.099850 2.515112 4.288895 4.907634 4.304297 13 H 3.013157 2.591286 1.798175 2.894315 4.213211 14 H 3.506713 4.212870 2.894666 1.798174 2.591507 15 C 3.783496 3.031821 2.391179 3.309325 4.517290 16 C 2.719352 2.725477 2.935901 3.428372 3.760181 17 C 3.058569 3.760097 3.426969 2.936132 2.725415 18 C 4.193626 4.516247 3.306684 2.391231 3.032634 19 O 4.535003 4.161405 2.725723 2.727714 4.162756 20 H 2.563814 2.494046 3.572457 4.366732 4.442195 21 H 3.243772 4.442657 4.365447 3.571929 2.493165 22 O 5.165439 5.643334 4.153512 2.659475 3.162800 23 O 4.505906 3.162138 2.661024 4.156962 5.644712 11 12 13 14 15 11 H 0.000000 12 H 2.479936 0.000000 13 H 4.554178 3.895712 0.000000 14 H 3.895433 4.553520 2.242823 0.000000 15 C 5.060241 4.467076 3.983334 4.580724 0.000000 16 C 3.770617 3.291833 4.016646 4.381144 1.491434 17 C 3.292055 3.771129 4.380656 4.016564 2.308968 18 C 4.467681 5.060320 4.579177 3.983370 2.277869 19 O 5.381265 5.380863 4.372376 4.373565 1.410151 20 H 3.803819 2.767494 4.399698 5.051543 2.262916 21 H 2.768005 3.805109 5.051331 4.399157 3.373277 22 O 5.085368 6.072322 5.325580 4.290530 3.406322 23 O 6.072214 5.084524 4.291329 5.327981 1.218539 16 17 18 19 20 16 C 0.000000 17 C 1.363981 0.000000 18 C 2.308977 1.491440 0.000000 19 O 2.352056 2.352052 1.410148 0.000000 20 H 1.090856 2.222038 3.373324 3.371303 0.000000 21 H 2.222033 1.090857 2.262928 3.371271 2.747454 22 O 3.513595 2.507306 1.218541 2.237566 4.560708 23 O 2.507282 3.513571 3.406322 2.237575 2.931785 21 22 23 21 H 0.000000 22 O 2.931857 0.000000 23 O 4.560617 4.441955 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000917 0.8623709 0.6667993 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5331969974 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.639842073680E-01 A.U. after 13 cycles Convg = 0.2559D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.92D-02 Max=4.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.90D-03 Max=8.05D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.74D-04 Max=2.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=4.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-06 Max=7.66D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.76D-07 Max=2.29D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.96D-08 Max=3.86D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.79D-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 -0.012473476 0.003386935 0.007954137 2 6 -0.001562662 0.000073253 0.001479233 3 6 -0.001562745 -0.000071035 0.001480760 4 6 -0.012483451 -0.003384200 0.007950927 5 6 0.000355806 -0.001049728 0.000266322 6 6 0.000361163 0.001048736 0.000265130 7 1 -0.001332113 0.000361969 0.000926044 8 1 0.000062125 -0.000046565 -0.000665876 9 1 0.000062652 0.000047700 -0.000665496 10 1 -0.001333285 -0.000361839 0.000925849 11 1 0.000504337 0.000135344 -0.000425223 12 1 0.000504617 -0.000135321 -0.000425869 13 1 0.000616818 -0.000086058 0.000728140 14 1 0.000616693 0.000084429 0.000728881 15 6 0.003749568 -0.000238977 -0.002323597 16 6 0.010595223 -0.000887787 -0.010709902 17 6 0.010594502 0.000883166 -0.010704511 18 6 0.003752898 0.000237851 -0.002326472 19 8 0.000367797 0.000000234 0.003339288 20 1 -0.000139334 0.000076108 0.000303887 21 1 -0.000140851 -0.000076552 0.000305551 22 8 -0.000556097 -0.000518756 0.000791112 23 8 -0.000560185 0.000521094 0.000801686 ------------------------------------------------------------------- Cartesian Forces: Max 0.012483451 RMS 0.003788357 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 -1.547029 1.386457 0.207564 2 6 0 -1.036169 0.760267 1.452631 3 6 0 -1.037451 -0.761928 1.451629 4 6 0 -1.548794 -1.385619 0.205510 5 6 0 -2.361971 -0.717735 -0.647609 6 6 0 -2.361127 0.720869 -0.646471 7 1 0 -1.354124 2.465653 0.100095 8 1 0 -0.010039 1.144342 1.702248 9 1 0 -0.012095 -1.148059 1.701236 10 1 0 -1.357177 -2.464880 0.096432 11 1 0 -2.921029 -1.235823 -1.440592 12 1 0 -2.919688 1.240868 -1.438554 13 1 0 -1.711826 1.119789 2.281318 14 1 0 -1.714120 -1.121410 2.279512 15 6 0 1.380977 1.138332 -0.238681 16 6 0 0.319789 0.681059 -1.182635 17 6 0 0.319302 -0.680426 -1.183000 18 6 0 1.379932 -1.138974 -0.239029 19 8 0 2.016011 -0.000696 0.298053 20 1 0 -0.195512 1.376641 -1.846090 21 1 0 -0.196357 -1.375275 -1.846946 22 8 0 1.816751 -2.222031 0.108354 23 8 0 1.818999 2.220883 0.108756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484346 0.000000 3 C 2.534349 1.522195 0.000000 4 C 2.772078 2.534348 1.484343 0.000000 5 C 2.413105 2.890198 2.482560 1.354673 0.000000 6 C 1.354674 2.482599 2.890126 2.413099 1.438604 7 H 1.101555 2.199725 3.513432 3.857629 3.421809 8 H 2.157553 1.123728 2.179965 3.317935 3.810609 9 H 3.318261 2.179963 1.123724 2.157563 3.350250 10 H 3.857615 3.513388 2.199735 1.101554 2.148424 11 H 3.388311 3.988460 3.483875 2.148283 1.099902 12 H 2.148278 3.483902 3.988379 3.388323 2.184666 13 H 2.097314 1.128048 2.164261 3.257703 3.518209 14 H 3.257343 2.164268 1.128051 2.097290 3.025013 15 C 2.972190 2.974234 3.509548 3.892454 4.197841 16 C 2.432129 2.964713 3.296006 3.112830 3.071599 17 C 3.112694 3.295367 2.964572 2.432085 2.734458 18 C 3.891574 3.508045 2.973925 2.972522 3.787641 19 O 3.824609 3.350808 3.351692 3.825495 4.535984 20 H 2.458494 3.459507 4.019613 3.697366 3.242887 21 H 3.697633 4.019083 3.458935 2.458001 2.561377 22 O 4.934171 4.340545 3.476026 3.469283 4.505120 23 O 3.469318 3.477267 4.342784 4.935407 5.166049 6 7 8 9 10 6 C 0.000000 7 H 2.148416 0.000000 8 H 3.350138 2.473726 0.000000 9 H 3.810850 4.174160 2.292402 0.000000 10 H 3.421815 4.930536 4.173716 2.473593 0.000000 11 H 2.184665 4.304629 4.900662 4.282603 2.513694 12 H 1.099903 2.513669 4.282524 4.900955 4.304671 13 H 3.025340 2.587863 1.797778 2.892874 4.212999 14 H 3.517667 4.212656 2.893225 1.797777 2.588081 15 C 3.787336 3.058974 2.387921 3.306284 4.537943 16 C 2.734295 2.762636 2.940402 3.431113 3.787501 17 C 3.071838 3.787413 3.429707 2.940633 2.762572 18 C 4.197684 4.536894 3.303651 2.387981 3.059793 19 O 4.535650 4.180894 2.718042 2.720033 4.182255 20 H 2.561057 2.513159 3.560768 4.357899 4.458715 21 H 3.243638 4.459161 4.356599 3.560222 2.512262 22 O 5.165761 5.659408 4.148509 2.652427 3.183228 23 O 4.504871 3.182561 2.653966 4.151947 5.660797 11 12 13 14 15 11 H 0.000000 12 H 2.476692 0.000000 13 H 4.567680 3.912933 0.000000 14 H 3.912658 4.567031 2.241201 0.000000 15 C 5.058503 4.466086 3.989508 4.585559 0.000000 16 C 3.774107 3.297438 4.039668 4.401380 1.492068 17 C 3.297661 3.774617 4.400881 4.039586 2.307980 18 C 4.466699 5.058581 4.584009 3.989551 2.277307 19 O 5.377991 5.377584 4.368707 4.369903 1.410226 20 H 3.797083 2.757835 4.404621 5.056384 2.264039 21 H 2.758334 3.798357 5.056141 4.404056 3.375310 22 O 5.081181 6.067821 5.323570 4.288630 3.406226 23 O 6.067714 5.080329 4.289424 5.325976 1.218397 16 17 18 19 20 16 C 0.000000 17 C 1.361485 0.000000 18 C 2.307990 1.492074 0.000000 19 O 2.352530 2.352525 1.410224 0.000000 20 H 1.090661 2.221766 3.375350 3.374203 0.000000 21 H 2.221762 1.090662 2.264050 3.374176 2.751915 22 O 3.512190 2.507288 1.218400 2.238307 4.562838 23 O 2.507264 3.512166 3.406225 2.238316 2.931283 21 22 23 21 H 0.000000 22 O 2.931348 0.000000 23 O 4.562759 4.442914 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960847 0.8583782 0.6650011 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0752546141 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.664086720252E-01 A.U. after 13 cycles Convg = 0.2442D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.88D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.66D-03 Max=7.73D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.16D-03 Max=1.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.27D-04 Max=2.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.20D-05 Max=3.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.70D-06 Max=7.45D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.07D-06 Max=9.95D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.73D-08 Max=3.46D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.25D-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 -0.011278163 0.002770015 0.007249771 2 6 -0.001764426 0.000064450 0.001666803 3 6 -0.001764600 -0.000062832 0.001668658 4 6 -0.011286835 -0.002767285 0.007247686 5 6 0.000229235 -0.000730434 0.000111253 6 6 0.000233767 0.000730134 0.000109555 7 1 -0.001381101 0.000331570 0.000941904 8 1 0.000031795 -0.000060223 -0.000634081 9 1 0.000032321 0.000061266 -0.000633693 10 1 -0.001382201 -0.000331357 0.000941692 11 1 0.000404897 0.000100630 -0.000338317 12 1 0.000405194 -0.000100627 -0.000338903 13 1 0.000585233 -0.000054275 0.000688649 14 1 0.000585091 0.000052697 0.000689371 15 6 0.003861749 -0.000206554 -0.002590155 16 6 0.009639993 -0.000605639 -0.009606311 17 6 0.009638536 0.000600626 -0.009601336 18 6 0.003864437 0.000205490 -0.002592123 19 8 0.000235179 0.000000462 0.003114353 20 1 0.000009013 0.000050336 0.000138217 21 1 0.000007710 -0.000050822 0.000139769 22 8 -0.000451244 -0.000451674 0.000808208 23 8 -0.000455582 0.000454044 0.000819031 ------------------------------------------------------------------- Cartesian Forces: Max 0.011286835 RMS 0.003453995 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 -1.562080 1.389909 0.217186 2 6 0 -1.038736 0.760302 1.455013 3 6 0 -1.040018 -0.761961 1.454014 4 6 0 -1.563857 -1.389066 0.215129 5 6 0 -2.361674 -0.718703 -0.647489 6 6 0 -2.360824 0.721837 -0.646354 7 1 0 -1.376994 2.471061 0.115580 8 1 0 -0.009137 1.143437 1.692269 9 1 0 -0.011185 -1.147139 1.691264 10 1 0 -1.380065 -2.470285 0.111913 11 1 0 -2.915193 -1.234531 -1.445881 12 1 0 -2.913847 1.239577 -1.443853 13 1 0 -1.703045 1.119369 2.292963 14 1 0 -1.705342 -1.121015 2.291168 15 6 0 1.386361 1.138068 -0.242390 16 6 0 0.332704 0.680096 -1.195290 17 6 0 0.332214 -0.679469 -1.195647 18 6 0 1.385320 -1.138711 -0.242740 19 8 0 2.016231 -0.000696 0.301159 20 1 0 -0.195325 1.378327 -1.845589 21 1 0 -0.196193 -1.376971 -1.846423 22 8 0 1.816364 -2.222483 0.109196 23 8 0 1.818606 2.221337 0.109610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484086 0.000000 3 C 2.536303 1.522263 0.000000 4 C 2.778976 2.536305 1.484083 0.000000 5 C 2.415214 2.891044 2.482934 1.352779 0.000000 6 C 1.352780 2.482970 2.890974 2.415206 1.440540 7 H 1.101577 2.198908 3.515308 3.865929 3.424393 8 H 2.155980 1.123902 2.179454 3.318534 3.804795 9 H 3.318854 2.179451 1.123899 2.155990 3.343370 10 H 3.865916 3.515269 2.198918 1.101575 2.146693 11 H 3.388863 3.989441 3.485541 2.146846 1.099951 12 H 2.146840 3.485566 3.989363 3.388873 2.184937 13 H 2.098074 1.128005 2.163987 3.260216 3.529669 14 H 3.259856 2.163993 1.128008 2.098048 3.037817 15 C 2.994652 2.984122 3.517842 3.911460 4.202318 16 C 2.467615 2.985195 3.314016 3.141282 3.084866 17 C 3.141142 3.313374 2.985051 2.467570 2.749373 18 C 3.910577 3.516343 2.983820 2.994991 3.792123 19 O 3.839940 3.353106 3.353992 3.840834 4.536687 20 H 2.474508 3.462264 4.022650 3.711860 3.244387 21 H 3.712108 4.022100 3.461670 2.473994 2.561263 22 O 4.947212 4.342789 3.478588 3.483058 4.504434 23 O 3.483085 3.479819 4.345022 4.948454 5.166409 6 7 8 9 10 6 C 0.000000 7 H 2.146684 0.000000 8 H 3.343252 2.473775 0.000000 9 H 3.805041 4.176074 2.290578 0.000000 10 H 3.424398 4.941349 4.175638 2.473640 0.000000 11 H 2.184936 4.305303 4.893657 4.275814 2.512057 12 H 1.099952 2.512031 4.275727 4.893958 4.305342 13 H 3.038139 2.583481 1.797425 2.891625 4.212708 14 H 3.529135 4.212363 2.891977 1.797424 2.583696 15 C 3.791811 3.088875 2.385445 3.303684 4.560576 16 C 2.749212 2.801608 2.944407 3.433546 3.816707 17 C 3.085099 3.816615 3.432137 2.944638 2.801542 18 C 4.202159 4.559521 3.301056 2.385512 3.089697 19 O 4.536347 4.202142 2.710414 2.712405 4.203512 20 H 2.560963 2.537045 3.550531 4.349852 4.477414 21 H 3.245117 4.477845 4.348538 3.549968 2.536132 22 O 5.166117 5.676877 4.143427 2.645606 3.206021 23 O 4.504178 3.205349 2.647135 4.146854 5.678276 11 12 13 14 15 11 H 0.000000 12 H 2.474110 0.000000 13 H 4.581387 3.929921 0.000000 14 H 3.929651 4.580748 2.240385 0.000000 15 C 5.057765 4.466050 3.996598 4.591404 0.000000 16 C 3.778548 3.303770 4.062652 4.421879 1.492632 17 C 3.303992 3.779055 4.421368 4.062570 2.307242 18 C 4.466671 5.057842 4.589849 3.996648 2.276779 19 O 5.375262 5.374850 4.365185 4.366389 1.410306 20 H 3.792687 2.751546 4.412243 5.063557 2.264884 21 H 2.752033 3.793946 5.063282 4.411654 3.376806 22 O 5.077592 6.064051 5.321940 4.286798 3.406144 23 O 6.063945 5.076732 4.287585 5.324351 1.218282 16 17 18 19 20 16 C 0.000000 17 C 1.359565 0.000000 18 C 2.307251 1.492638 0.000000 19 O 2.353104 2.353099 1.410303 0.000000 20 H 1.090518 2.221541 3.376839 3.376567 0.000000 21 H 2.221537 1.090519 2.264895 3.376546 2.755298 22 O 3.511110 2.507231 1.218285 2.239003 4.564417 23 O 2.507208 3.511087 3.406142 2.239012 2.930765 21 22 23 21 H 0.000000 22 O 2.930822 0.000000 23 O 4.564350 4.443820 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1920858 0.8542042 0.6631451 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6012195794 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.686229541966E-01 A.U. after 12 cycles Convg = 0.9402D-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=3.80D-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 -0.010138103 0.002209574 0.006547202 2 6 -0.001906884 0.000051705 0.001770730 3 6 -0.001907100 -0.000050504 0.001772760 4 6 -0.010145480 -0.002206845 0.006546008 5 6 0.000142181 -0.000511332 0.000013829 6 6 0.000146054 0.000511511 0.000011811 7 1 -0.001366784 0.000283290 0.000921090 8 1 -0.000002220 -0.000066359 -0.000582059 9 1 -0.000001720 0.000067306 -0.000581681 10 1 -0.001367769 -0.000283020 0.000920900 11 1 0.000318275 0.000071346 -0.000263727 12 1 0.000318595 -0.000071360 -0.000264266 13 1 0.000530796 -0.000029622 0.000629811 14 1 0.000530649 0.000028165 0.000630488 15 6 0.003816916 -0.000164261 -0.002672772 16 6 0.008720363 -0.000424314 -0.008534237 17 6 0.008718387 0.000419161 -0.008529508 18 6 0.003819016 0.000163256 -0.002673991 19 8 0.000165669 0.000000595 0.002754231 20 1 0.000113784 0.000029853 0.000014854 21 1 0.000112647 -0.000030351 0.000016308 22 8 -0.000306293 -0.000370751 0.000770699 23 8 -0.000310977 0.000372957 0.000781521 ------------------------------------------------------------------- Cartesian Forces: Max 0.010145480 RMS 0.003125644 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 -1.576959 1.392913 0.226755 2 6 0 -1.041757 0.760318 1.457745 3 6 0 -1.043039 -0.761976 1.456749 4 6 0 -1.578747 -1.392066 0.224697 5 6 0 -2.361489 -0.719452 -0.647495 6 6 0 -2.360633 0.722587 -0.646363 7 1 0 -1.401471 2.476324 0.132009 8 1 0 -0.008724 1.142409 1.682326 9 1 0 -0.010763 -1.146096 1.681328 10 1 0 -1.404560 -2.475543 0.128338 11 1 0 -2.910146 -1.233541 -1.450411 12 1 0 -2.908794 1.238587 -1.448392 13 1 0 -1.694499 1.119278 2.304668 14 1 0 -1.696800 -1.120949 2.302884 15 6 0 1.392128 1.137834 -0.246493 16 6 0 0.345554 0.679329 -1.207673 17 6 0 0.345062 -0.678711 -1.208023 18 6 0 1.391090 -1.138478 -0.246845 19 8 0 2.016437 -0.000695 0.304119 20 1 0 -0.193304 1.379553 -1.846681 21 1 0 -0.194195 -1.378208 -1.847491 22 8 0 1.816122 -2.222891 0.110059 23 8 0 1.818360 2.221747 0.110485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483898 0.000000 3 C 2.538011 1.522295 0.000000 4 C 2.784980 2.538016 1.483896 0.000000 5 C 2.417000 2.891963 2.483538 1.351227 0.000000 6 C 1.351228 2.483572 2.891895 2.416991 1.442040 7 H 1.101614 2.198101 3.517100 3.873559 3.426697 8 H 2.154252 1.124094 2.178847 3.318617 3.798696 9 H 3.318934 2.178842 1.124090 2.154263 3.336368 10 H 3.873546 3.517066 2.198110 1.101612 2.145107 11 H 3.389474 3.990454 3.487125 2.145633 1.099994 12 H 2.145628 3.487148 3.990381 3.389482 2.185154 13 H 2.099146 1.127919 2.163904 3.262901 3.541337 14 H 3.262541 2.163910 1.127922 2.099119 3.050860 15 C 3.017368 2.995120 3.527088 3.930459 4.207131 16 C 2.502567 3.005935 3.332371 3.169432 3.098140 17 C 3.169287 3.331725 3.005789 2.502519 2.764284 18 C 3.929574 3.525592 2.994824 3.017713 3.797098 19 O 3.854948 3.355971 3.356858 3.855848 4.537446 20 H 2.492752 3.467355 4.027511 3.727188 3.247290 21 H 3.727418 4.026940 3.466739 2.492216 2.563418 22 O 4.959905 4.345488 3.481760 3.496934 4.504071 23 O 3.496952 3.482980 4.347716 4.961152 5.166848 6 7 8 9 10 6 C 0.000000 7 H 2.145099 0.000000 8 H 3.336243 2.474380 0.000000 9 H 3.798948 4.178084 2.288506 0.000000 10 H 3.426700 4.951870 4.177656 2.474243 0.000000 11 H 2.185153 4.306188 4.886453 4.268707 2.510340 12 H 1.099994 2.510315 4.268612 4.886762 4.306224 13 H 3.051177 2.578349 1.797131 2.890577 4.212270 14 H 3.540813 4.211922 2.890930 1.797132 2.578562 15 C 3.796780 3.120740 2.383852 3.301656 4.584588 16 C 2.764125 2.841837 2.948228 3.435909 3.847213 17 C 3.098367 3.847117 3.434495 2.948459 2.841767 18 C 4.206971 4.583528 3.299034 2.383926 3.121564 19 O 4.537102 4.224611 2.703223 2.705215 4.225990 20 H 2.563139 2.564720 3.541778 4.342703 4.497733 21 H 3.248000 4.498150 4.341373 3.541199 2.563791 22 O 5.166556 5.695262 4.138518 2.639296 3.230628 23 O 4.503807 3.229951 2.640813 4.141933 5.696671 11 12 13 14 15 11 H 0.000000 12 H 2.472129 0.000000 13 H 4.595016 3.946417 0.000000 14 H 3.946151 4.594389 2.240228 0.000000 15 C 5.057905 4.466838 4.004501 4.598140 0.000000 16 C 3.783858 3.310815 4.085573 4.442547 1.493121 17 C 3.311037 3.784361 4.442023 4.085492 2.306669 18 C 4.467465 5.057980 4.596579 4.004558 2.276312 19 O 5.373035 5.372617 4.362061 4.363273 1.410384 20 H 3.790319 2.748161 4.422106 5.072662 2.265529 21 H 2.748635 3.791563 5.072354 4.421495 3.377881 22 O 5.074593 6.060977 5.320795 4.285251 3.406079 23 O 6.060873 5.073725 4.286030 5.323211 1.218185 16 17 18 19 20 16 C 0.000000 17 C 1.358040 0.000000 18 C 2.306678 1.493126 0.000000 19 O 2.353677 2.353673 1.410380 0.000000 20 H 1.090418 2.221300 3.377908 3.378458 0.000000 21 H 2.221296 1.090419 2.265539 3.378441 2.757762 22 O 3.510252 2.507160 1.218189 2.239629 4.565548 23 O 2.507140 3.510232 3.406077 2.239638 2.930287 21 22 23 21 H 0.000000 22 O 2.930336 0.000000 23 O 4.565493 4.444639 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881344 0.8498646 0.6612321 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1149332041 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.706332917322E-01 A.U. after 12 cycles Convg = 0.7888D-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=3.38D-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 -0.009106069 0.001741162 0.005893353 2 6 -0.002008057 0.000039696 0.001811304 3 6 -0.002008285 -0.000038747 0.001813374 4 6 -0.009112254 -0.001738441 0.005892793 5 6 0.000076540 -0.000364458 -0.000033250 6 6 0.000079892 0.000364945 -0.000035423 7 1 -0.001308776 0.000228856 0.000875161 8 1 -0.000036077 -0.000066415 -0.000519827 9 1 -0.000035619 0.000067270 -0.000519468 10 1 -0.001309625 -0.000228552 0.000875009 11 1 0.000249305 0.000049009 -0.000204616 12 1 0.000249636 -0.000049034 -0.000205110 13 1 0.000464254 -0.000013441 0.000564577 14 1 0.000464109 0.000012139 0.000565194 15 6 0.003659665 -0.000121600 -0.002614137 16 6 0.007884963 -0.000305628 -0.007563564 17 6 0.007882642 0.000300533 -0.007558987 18 6 0.003661249 0.000120641 -0.002614779 19 8 0.000163400 0.000000646 0.002323747 20 1 0.000184556 0.000014571 -0.000073023 21 1 0.000183546 -0.000015060 -0.000071656 22 8 -0.000136965 -0.000288573 0.000694372 23 8 -0.000142030 0.000290482 0.000704958 ------------------------------------------------------------------- Cartesian Forces: Max 0.009112254 RMS 0.002821522 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 -1.591715 1.395511 0.236278 2 6 0 -1.045247 0.760318 1.460793 3 6 0 -1.046530 -0.761974 1.459800 4 6 0 -1.593512 -1.394660 0.234220 5 6 0 -2.361407 -0.720042 -0.647568 6 6 0 -2.360546 0.723177 -0.646439 7 1 0 -1.427015 2.481291 0.149055 8 1 0 -0.008911 1.141326 1.672630 9 1 0 -0.010942 -1.144999 1.671640 10 1 0 -1.430120 -2.480504 0.145380 11 1 0 -2.905757 -1.232798 -1.454307 12 1 0 -2.904398 1.237844 -1.452298 13 1 0 -1.686443 1.119421 2.316281 14 1 0 -1.688747 -1.121117 2.314508 15 6 0 1.398161 1.137637 -0.250843 16 6 0 0.358386 0.678703 -1.219814 17 6 0 0.357890 -0.678093 -1.220156 18 6 0 1.397125 -1.138283 -0.251196 19 8 0 2.016701 -0.000694 0.306824 20 1 0 -0.189707 1.380397 -1.849171 21 1 0 -0.190620 -1.379063 -1.849957 22 8 0 1.816081 -2.223245 0.110900 23 8 0 1.818312 2.222104 0.111339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483757 0.000000 3 C 2.539483 1.522293 0.000000 4 C 2.790172 2.539489 1.483755 0.000000 5 C 2.418507 2.892910 2.484283 1.349934 0.000000 6 C 1.349934 2.484314 2.892846 2.418498 1.443220 7 H 1.101659 2.197305 3.518748 3.880459 3.428736 8 H 2.152437 1.124293 2.178187 3.318314 3.792393 9 H 3.318629 2.178182 1.124289 2.152449 3.329264 10 H 3.880447 3.518717 2.197314 1.101657 2.143662 11 H 3.390102 3.991468 3.488613 2.144600 1.100029 12 H 2.144594 3.488635 3.991399 3.390109 2.185349 13 H 2.100383 1.127806 2.163953 3.265611 3.552970 14 H 3.265252 2.163959 1.127809 2.100356 3.063858 15 C 3.040253 3.007043 3.537136 3.949420 4.212210 16 C 2.537106 3.026962 3.351070 3.197335 3.111467 17 C 3.197185 3.350419 3.026813 2.537054 2.779243 18 C 3.948532 3.535643 3.006753 3.040603 3.802447 19 O 3.869758 3.359510 3.360399 3.870665 4.538298 20 H 2.512957 3.474523 4.034004 3.743277 3.251457 21 H 3.743489 4.033411 3.473885 2.512398 2.567561 22 O 4.972342 4.348685 3.485597 3.510995 4.504031 23 O 3.511003 3.486805 4.350906 4.973592 5.167418 6 7 8 9 10 6 C 0.000000 7 H 2.143654 0.000000 8 H 3.329132 2.475441 0.000000 9 H 3.792652 4.180132 2.286326 0.000000 10 H 3.428738 4.961797 4.179711 2.475300 0.000000 11 H 2.185348 4.307192 4.879131 4.261362 2.508639 12 H 1.100030 2.508615 4.261260 4.879449 4.307225 13 H 3.064169 2.572714 1.796908 2.889717 4.211647 14 H 3.552456 4.211298 2.890070 1.796909 2.572925 15 C 3.802124 3.153877 2.383194 3.300293 4.609459 16 C 2.779088 2.882843 2.952145 3.438429 3.878543 17 C 3.111688 3.878444 3.437010 2.952375 2.882768 18 C 4.212047 4.608393 3.297675 2.383274 3.154702 19 O 4.537950 4.247860 2.696802 2.698794 4.249247 20 H 2.567303 2.595343 3.534534 4.336553 4.519227 21 H 3.252146 4.519630 4.335205 3.533938 2.594398 22 O 5.167125 5.714174 4.133998 2.633730 3.256562 23 O 4.503760 3.255879 2.635233 4.137401 5.715591 11 12 13 14 15 11 H 0.000000 12 H 2.470644 0.000000 13 H 4.608361 3.962275 0.000000 14 H 3.962014 4.607747 2.240540 0.000000 15 C 5.058754 4.468282 4.013133 4.605649 0.000000 16 C 3.789915 3.318501 4.108469 4.463355 1.493537 17 C 3.318722 3.790413 4.462817 4.108387 2.306210 18 C 4.468915 5.058827 4.604080 4.013196 2.275920 19 O 5.371243 5.370820 4.359569 4.360790 1.410455 20 H 3.789675 2.747249 4.433882 5.083396 2.266033 21 H 2.747709 3.790902 5.083055 4.433249 3.378634 22 O 5.072141 6.058519 5.320225 4.284204 3.406030 23 O 6.058417 5.071264 4.284971 5.322644 1.218101 16 17 18 19 20 16 C 0.000000 17 C 1.356796 0.000000 18 C 2.306218 1.493542 0.000000 19 O 2.354190 2.354186 1.410450 0.000000 20 H 1.090354 2.221014 3.378655 3.379935 0.000000 21 H 2.221012 1.090354 2.266042 3.379922 2.759461 22 O 3.509555 2.507095 1.218104 2.240171 4.566322 23 O 2.507077 3.509537 3.406028 2.240179 2.929882 21 22 23 21 H 0.000000 22 O 2.929923 0.000000 23 O 4.566278 4.445349 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842518 0.8453670 0.6592578 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6183415397 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.724540837835E-01 A.U. after 12 cycles Convg = 0.5618D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.05D-03 Max=6.80D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.15D-06 Max=6.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.01D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.58D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.25D-08 Max=1.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-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 -0.008192599 0.001367514 0.005302140 2 6 -0.002083064 0.000030770 0.001809246 3 6 -0.002083286 -0.000029937 0.001811242 4 6 -0.008197732 -0.001364825 0.005301985 5 6 0.000021105 -0.000266478 -0.000039597 6 6 0.000024010 0.000267145 -0.000041779 7 1 -0.001225054 0.000176404 0.000814340 8 1 -0.000067223 -0.000062678 -0.000454986 9 1 -0.000066812 0.000063450 -0.000454655 10 1 -0.001225767 -0.000176083 0.000814229 11 1 0.000197532 0.000033307 -0.000159818 12 1 0.000197867 -0.000033339 -0.000160272 13 1 0.000393982 -0.000004153 0.000500877 14 1 0.000393847 0.000003016 0.000501430 15 6 0.003434593 -0.000084339 -0.002465170 16 6 0.007145028 -0.000225168 -0.006713452 17 6 0.007142480 0.000220276 -0.006708998 18 6 0.003435759 0.000083424 -0.002465364 19 8 0.000216873 0.000000631 0.001877122 20 1 0.000232031 0.000003894 -0.000135249 21 1 0.000231118 -0.000004359 -0.000133963 22 8 0.000040369 -0.000212384 0.000595264 23 8 0.000034940 0.000213912 0.000605429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008197732 RMS 0.002548008 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 -1.606379 1.397755 0.245757 2 6 0 -1.049230 0.760305 1.464130 3 6 0 -1.050513 -0.761959 1.463142 4 6 0 -1.608185 -1.396899 0.243698 5 6 0 -2.361433 -0.720513 -0.647649 6 6 0 -2.360567 0.723650 -0.646524 7 1 0 -1.453180 2.485870 0.166435 8 1 0 -0.009779 1.140239 1.663337 9 1 0 -0.011801 -1.143897 1.662354 10 1 0 -1.456301 -2.485077 0.162755 11 1 0 -2.901880 -1.232243 -1.457698 12 1 0 -2.900514 1.237290 -1.455699 13 1 0 -1.679071 1.119715 2.327713 14 1 0 -1.681380 -1.121435 2.325951 15 6 0 1.404364 1.137478 -0.255320 16 6 0 0.371238 0.678181 -1.231746 17 6 0 0.370736 -0.677579 -1.232079 18 6 0 1.403330 -1.138126 -0.255672 19 8 0 2.017097 -0.000693 0.309194 20 1 0 -0.184699 1.380928 -1.852931 21 1 0 -0.185633 -1.379606 -1.853691 22 8 0 1.816284 -2.223537 0.111680 23 8 0 1.818506 2.222398 0.112134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483642 0.000000 3 C 2.540744 1.522265 0.000000 4 C 2.794656 2.540751 1.483641 0.000000 5 C 2.419781 2.893841 2.485089 1.348844 0.000000 6 C 1.348845 2.485118 2.893781 2.419773 1.444164 7 H 1.101705 2.196534 3.520225 3.886629 3.430532 8 H 2.150578 1.124496 2.177513 3.317732 3.785939 9 H 3.318045 2.177507 1.124492 2.150590 3.322069 10 H 3.886618 3.520197 2.196543 1.101704 2.142359 11 H 3.390718 3.992448 3.489990 2.143713 1.100059 12 H 2.143708 3.490010 3.992384 3.390724 2.185530 13 H 2.101697 1.127674 2.164086 3.268255 3.564384 14 H 3.267898 2.164092 1.127678 2.101670 3.076607 15 C 3.063233 3.019750 3.547871 3.968316 4.217497 16 C 2.571336 3.048315 3.370133 3.225059 3.124901 17 C 3.224903 3.369475 3.048161 2.571278 2.794308 18 C 3.967427 3.546380 3.019464 3.063586 3.808082 19 O 3.884491 3.363831 3.364721 3.885403 4.539298 20 H 2.534945 3.483602 4.042021 3.760118 3.256829 21 H 3.760311 4.041406 3.482942 2.534363 2.573529 22 O 4.984612 4.352425 3.490154 3.525301 4.504329 23 O 3.525299 3.491350 4.354639 4.985863 5.168161 6 7 8 9 10 6 C 0.000000 7 H 2.142352 0.000000 8 H 3.321929 2.476863 0.000000 9 H 3.786205 4.182171 2.284136 0.000000 10 H 3.430533 4.970949 4.181756 2.476720 0.000000 11 H 2.185530 4.308237 4.871733 4.253831 2.507021 12 H 1.100059 2.506999 4.253722 4.872059 4.308266 13 H 3.076912 2.566812 1.796762 2.889019 4.210842 14 H 3.563881 4.210491 2.889373 1.796763 2.567021 15 C 3.807755 3.187726 2.383496 3.299646 4.634770 16 C 2.794156 2.924235 2.956379 3.441293 3.910336 17 C 3.125114 3.910233 3.439868 2.956608 2.924154 18 C 4.217333 4.633700 3.297032 2.383580 3.188549 19 O 4.538944 4.271557 2.691404 2.693396 4.272950 20 H 2.573292 2.628266 3.528834 4.331496 4.541580 21 H 3.257495 4.541970 4.330131 3.528222 2.627303 22 O 5.167869 5.733316 4.130028 2.629089 3.283416 23 O 4.504049 3.282727 2.630576 4.133419 5.734740 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.621288 3.977429 0.000000 14 H 3.977172 4.620687 2.241152 0.000000 15 C 5.060140 4.470217 4.022430 4.613833 0.000000 16 C 3.796587 3.326727 4.131400 4.484313 1.493891 17 C 3.326946 3.797079 4.483759 4.131316 2.305835 18 C 4.470856 5.060211 4.612258 4.022498 2.275604 19 O 5.369819 5.369390 4.357911 4.359140 1.410515 20 H 3.790507 2.748468 4.447377 5.095579 2.266439 21 H 2.748913 3.791717 5.095204 4.446720 3.379141 22 O 5.070175 6.056581 5.320305 4.283839 3.405993 23 O 6.056481 5.069288 4.284594 5.322726 1.218026 16 17 18 19 20 16 C 0.000000 17 C 1.355760 0.000000 18 C 2.305842 1.493895 0.000000 19 O 2.354617 2.354613 1.410510 0.000000 20 H 1.090316 2.220679 3.379157 3.381060 0.000000 21 H 2.220677 1.090316 2.266447 3.381050 2.760534 22 O 3.508977 2.507047 1.218030 2.240619 4.566815 23 O 2.507031 3.508962 3.405991 2.240626 2.929570 21 22 23 21 H 0.000000 22 O 2.929603 0.000000 23 O 4.566780 4.445936 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804483 0.8407150 0.6572153 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1122005689 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.741030943829E-01 A.U. after 12 cycles Convg = 0.5656D-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=2.63D-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 -0.007389769 0.001076098 0.004773162 2 6 -0.002141090 0.000025199 0.001781293 3 6 -0.002141290 -0.000024380 0.001783136 4 6 -0.007393984 -0.001073455 0.004773222 5 6 -0.000030236 -0.000200644 -0.000016109 6 6 -0.000027709 0.000201396 -0.000018200 7 1 -0.001129377 0.000130269 0.000746609 8 1 -0.000094283 -0.000057251 -0.000392390 9 1 -0.000093918 0.000057951 -0.000392089 10 1 -0.001129965 -0.000129945 0.000746539 11 1 0.000159783 0.000022955 -0.000126372 12 1 0.000160110 -0.000022989 -0.000126786 13 1 0.000325529 0.000000665 0.000442643 14 1 0.000325406 -0.000001643 0.000443129 15 6 0.003179258 -0.000054966 -0.002270764 16 6 0.006495889 -0.000168651 -0.005979252 17 6 0.006493207 0.000164039 -0.005974921 18 6 0.003180082 0.000054075 -0.002270642 19 8 0.000307037 0.000000578 0.001453516 20 1 0.000264389 -0.000002936 -0.000180052 21 1 0.000263552 0.000002505 -0.000178844 22 8 0.000211555 -0.000145815 0.000486780 23 8 0.000205824 0.000146947 0.000496392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393984 RMS 0.002305985 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 -1.620970 1.399697 0.255184 2 6 0 -1.053730 0.760285 1.467739 3 6 0 -1.055013 -0.761937 1.466754 4 6 0 -1.622784 -1.398835 0.253126 5 6 0 -2.361581 -0.720895 -0.647685 6 6 0 -2.360710 0.724034 -0.646565 7 1 0 -1.479615 2.490015 0.183913 8 1 0 -0.011380 1.139173 1.654559 9 1 0 -0.013395 -1.142816 1.653582 10 1 0 -1.482751 -2.489215 0.180230 11 1 0 -2.898388 -1.231821 -1.460688 12 1 0 -2.897015 1.236867 -1.458699 13 1 0 -1.672525 1.120102 2.338917 14 1 0 -1.674838 -1.121844 2.337166 15 6 0 1.410665 1.137353 -0.259834 16 6 0 0.384134 0.677738 -1.243499 17 6 0 0.383628 -0.677146 -1.243823 18 6 0 1.409633 -1.138003 -0.260185 19 8 0 2.017690 -0.000692 0.311183 20 1 0 -0.178376 1.381207 -1.857882 21 1 0 -0.179332 -1.379897 -1.858616 22 8 0 1.816761 -2.223765 0.112372 23 8 0 1.818975 2.222628 0.112840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483543 0.000000 3 C 2.541824 1.522222 0.000000 4 C 2.798534 2.541831 1.483542 0.000000 5 C 2.420866 2.894717 2.485892 1.347919 0.000000 6 C 1.347920 2.485918 2.894662 2.420858 1.444930 7 H 1.101750 2.195804 3.521528 3.892100 3.432108 8 H 2.148698 1.124701 2.176846 3.316944 3.779368 9 H 3.317256 2.176839 1.124697 2.148710 3.314790 10 H 3.892089 3.521503 2.195813 1.101749 2.141200 11 H 3.391299 3.993362 3.491238 2.142947 1.100082 12 H 2.142942 3.491256 3.993302 3.391303 2.185696 13 H 2.103039 1.127531 2.164269 3.270786 3.575453 14 H 3.270431 2.164275 1.127534 2.103012 3.088967 15 C 3.086240 3.033139 3.559210 3.987128 4.222956 16 C 2.605325 3.070029 3.389584 3.252655 3.138491 17 C 3.252493 3.388920 3.069871 2.605260 2.809531 18 C 3.986237 3.557721 3.032858 3.086596 3.813947 19 O 3.899240 3.369026 3.369918 3.900157 4.540500 20 H 2.558607 3.494503 4.051514 3.777738 3.263402 21 H 3.777912 4.050875 3.493820 2.558000 2.581249 22 O 4.996786 4.356753 3.495480 3.539885 4.504981 23 O 3.539872 3.496661 4.358958 4.998037 5.169117 6 7 8 9 10 6 C 0.000000 7 H 2.141194 0.000000 8 H 3.314643 2.478566 0.000000 9 H 3.779642 4.184160 2.281990 0.000000 10 H 3.432108 4.979232 4.183751 2.478420 0.000000 11 H 2.185696 4.309257 4.864277 4.246150 2.505530 12 H 1.100083 2.505509 4.246034 4.864612 4.309283 13 H 3.089267 2.560844 1.796695 2.888459 4.209882 14 H 3.574960 4.209529 2.888813 1.796697 2.561050 15 C 3.813615 3.221851 2.384767 3.299739 4.660204 16 C 2.809385 2.965706 2.961096 3.444638 3.942316 17 C 3.138696 3.942209 3.443205 2.961323 2.965618 18 C 4.222790 4.659131 3.297128 2.384856 3.222673 19 O 4.540143 4.295459 2.687206 2.689199 4.296857 20 H 2.581036 2.663007 3.524728 4.327620 4.564587 21 H 3.264047 4.564962 4.326236 3.524100 2.662025 22 O 5.168827 5.752473 4.126717 2.625500 3.310868 23 O 4.504691 3.310173 2.626970 4.130094 5.753902 11 12 13 14 15 11 H 0.000000 12 H 2.468690 0.000000 13 H 4.633711 3.991854 0.000000 14 H 3.991600 4.633123 2.241947 0.000000 15 C 5.061915 4.472503 4.032352 4.622630 0.000000 16 C 3.803754 3.335397 4.154424 4.505444 1.494192 17 C 3.335614 3.804239 4.504874 4.154338 2.305526 18 C 4.473148 5.061982 4.621047 4.032426 2.275357 19 O 5.368709 5.368274 4.357244 4.358481 1.410563 20 H 3.792644 2.751577 4.462486 5.109119 2.266777 21 H 2.752006 3.793835 5.108708 4.461807 3.379459 22 O 5.068639 6.055074 5.321097 4.284298 3.405961 23 O 6.054975 5.067742 4.285039 5.323518 1.217959 16 17 18 19 20 16 C 0.000000 17 C 1.354885 0.000000 18 C 2.305531 1.494196 0.000000 19 O 2.354954 2.354951 1.410557 0.000000 20 H 1.090299 2.220300 3.379472 3.381892 0.000000 21 H 2.220299 1.090300 2.266783 3.381884 2.761104 22 O 3.508494 2.507024 1.217962 2.240971 4.567089 23 O 2.507011 3.508482 3.405958 2.240978 2.929359 21 22 23 21 H 0.000000 22 O 2.929385 0.000000 23 O 4.567062 4.446394 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767288 0.8359116 0.6550981 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5967207683 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.755989336793E-01 A.U. after 12 cycles Convg = 0.4672D-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 -0.006683717 0.000849952 0.004301096 2 6 -0.002185714 0.000022129 0.001739033 3 6 -0.002185882 -0.000021267 0.001740670 4 6 -0.006687140 -0.000847368 0.004301251 5 6 -0.000080639 -0.000155726 0.000026604 6 6 -0.000078459 0.000156504 0.000024687 7 1 -0.001030965 0.000091961 0.000677552 8 1 -0.000116729 -0.000051539 -0.000334579 9 1 -0.000116407 0.000052177 -0.000334308 10 1 -0.001031438 -0.000091640 0.000677514 11 1 0.000132185 0.000016422 -0.000101121 12 1 0.000132494 -0.000016456 -0.000101493 13 1 0.000262026 0.000003045 0.000391259 14 1 0.000261913 -0.000003879 0.000391680 15 6 0.002920844 -0.000033599 -0.002063630 16 6 0.005927808 -0.000127795 -0.005347887 17 6 0.005925054 0.000123499 -0.005343708 18 6 0.002921396 0.000032723 -0.002063291 19 8 0.000413917 0.000000488 0.001076959 20 1 0.000286853 -0.000006740 -0.000212839 21 1 0.000286076 0.000006344 -0.000211714 22 8 0.000366235 -0.000090330 0.000378651 23 8 0.000360290 0.000091093 0.000387613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687140 RMS 0.002093803 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 -1.635484 1.401380 0.264545 2 6 0 -1.058767 0.760261 1.471605 3 6 0 -1.060050 -0.761911 1.470624 4 6 0 -1.637305 -1.400512 0.262487 5 6 0 -2.361870 -0.721209 -0.647629 6 6 0 -2.360994 0.724349 -0.646512 7 1 0 -1.506044 2.493712 0.201298 8 1 0 -0.013741 1.138138 1.646373 9 1 0 -0.015748 -1.141766 1.645404 10 1 0 -1.509193 -2.492904 0.197611 11 1 0 -2.895193 -1.231488 -1.463352 12 1 0 -2.893812 1.236534 -1.461372 13 1 0 -1.666904 1.120544 2.349870 14 1 0 -1.669220 -1.122308 2.348129 15 6 0 1.417018 1.137257 -0.264327 16 6 0 0.397090 0.677360 -1.255094 17 6 0 0.396577 -0.676777 -1.255409 18 6 0 1.415987 -1.137910 -0.264678 19 8 0 2.018526 -0.000692 0.312773 20 1 0 -0.170799 1.381289 -1.863974 21 1 0 -0.171777 -1.379992 -1.864680 22 8 0 1.817531 -2.223930 0.112951 23 8 0 1.819734 2.222793 0.113434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483452 0.000000 3 C 2.542750 1.522173 0.000000 4 C 2.801894 2.542757 1.483451 0.000000 5 C 2.421793 2.895511 2.486641 1.347130 0.000000 6 C 1.347130 2.486666 2.895460 2.421785 1.445559 7 H 1.101791 2.195129 3.522667 3.896916 3.433486 8 H 2.146810 1.124906 2.176198 3.315998 3.772707 9 H 3.316310 2.176190 1.124902 2.146824 3.307439 10 H 3.896906 3.522644 2.195137 1.101789 2.140185 11 H 3.391827 3.994183 3.492344 2.142282 1.100102 12 H 2.142278 3.492361 3.994129 3.391831 2.185840 13 H 2.104385 1.127379 2.164483 3.273190 3.586089 14 H 3.272837 2.164489 1.127382 2.104357 3.100840 15 C 3.109218 3.047146 3.571101 4.005832 4.228570 16 C 2.639103 3.092132 3.409442 3.280148 3.152280 17 C 3.279980 3.408770 3.091968 2.639030 2.824960 18 C 4.004940 3.569613 3.046868 3.109574 3.820012 19 O 3.914067 3.375156 3.376049 3.914987 4.541958 20 H 2.583854 3.507172 4.062465 3.796169 3.271206 21 H 3.796323 4.061802 3.506466 2.583221 2.590698 22 O 5.008908 4.361700 3.501606 3.554752 4.506000 23 O 3.554727 3.502770 4.363895 5.010158 5.170317 6 7 8 9 10 6 C 0.000000 7 H 2.140178 0.000000 8 H 3.307285 2.480482 0.000000 9 H 3.772989 4.186063 2.279905 0.000000 10 H 3.433486 4.986618 4.185660 2.480333 0.000000 11 H 2.185840 4.310210 4.856777 4.238351 2.504189 12 H 1.100102 2.504170 4.238227 4.857121 4.310232 13 H 3.101135 2.554961 1.796710 2.888016 4.208812 14 H 3.585606 4.208457 2.888371 1.796712 2.555165 15 C 3.819677 3.255928 2.387016 3.300582 4.685527 16 C 2.824820 3.007014 2.966413 3.448557 3.974272 17 C 3.152477 3.974162 3.447117 2.966638 3.006916 18 C 4.228403 4.684451 3.297973 2.387109 3.256747 19 O 4.541597 4.319383 2.684312 2.686304 4.320785 20 H 2.590509 2.699206 3.522261 4.324995 4.588116 21 H 3.271827 4.588476 4.323592 3.521617 2.698203 22 O 5.170029 5.771490 4.124128 2.623051 3.338653 23 O 4.505701 3.337952 2.624502 4.127492 5.772923 11 12 13 14 15 11 H 0.000000 12 H 2.468023 0.000000 13 H 4.645580 4.005537 0.000000 14 H 4.005287 4.645004 2.242854 0.000000 15 C 5.063969 4.475045 4.042880 4.632001 0.000000 16 C 3.811326 3.344437 4.177589 4.526772 1.494449 17 C 3.344652 3.811803 4.526186 4.177500 2.305268 18 C 4.475696 5.064033 4.630409 4.042958 2.275167 19 O 5.367878 5.367437 4.357675 4.358919 1.410597 20 H 3.795975 2.756418 4.479152 5.123971 2.267065 21 H 2.756830 3.797148 5.123526 4.478449 3.379636 22 O 5.067488 6.053929 5.322649 4.285677 3.405925 23 O 6.053830 5.066581 4.286402 5.325070 1.217897 16 17 18 19 20 16 C 0.000000 17 C 1.354138 0.000000 18 C 2.305272 1.494452 0.000000 19 O 2.355210 2.355208 1.410591 0.000000 20 H 1.090298 2.219889 3.379645 3.382491 0.000000 21 H 2.219888 1.090298 2.267070 3.382484 2.761281 22 O 3.508088 2.507030 1.217900 2.241231 4.567197 23 O 2.507020 3.508079 3.405922 2.241236 2.929248 21 22 23 21 H 0.000000 22 O 2.929267 0.000000 23 O 4.567178 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): 1.1730956 0.8309614 0.6529011 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0720069318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.769595854758E-01 A.U. after 12 cycles Convg = 0.4359D-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 -0.006060178 0.000673199 0.003879592 2 6 -0.002216876 0.000020470 0.001689405 3 6 -0.002217009 -0.000019534 0.001690820 4 6 -0.006062910 -0.000670685 0.003879747 5 6 -0.000131813 -0.000124391 0.000079680 6 6 -0.000129957 0.000125160 0.000077982 7 1 -0.000935283 0.000061342 0.000610634 8 1 -0.000134538 -0.000046224 -0.000282510 9 1 -0.000134251 0.000046806 -0.000282269 10 1 -0.000935656 -0.000061028 0.000610619 11 1 0.000111329 0.000012376 -0.000081472 12 1 0.000111610 -0.000012407 -0.000081800 13 1 0.000204926 0.000004268 0.000346710 14 1 0.000204824 -0.000004974 0.000347071 15 6 0.002676049 -0.000019083 -0.001863781 16 6 0.005430476 -0.000097628 -0.004804972 17 6 0.005427715 0.000093652 -0.004800990 18 6 0.002676385 0.000018210 -0.001863309 19 8 0.000520657 0.000000392 0.000758868 20 1 0.000302483 -0.000008333 -0.000236723 21 1 0.000301756 0.000007971 -0.000235683 22 8 0.000498157 -0.000046085 0.000277062 23 8 0.000492103 0.000046527 0.000285319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062910 RMS 0.001908598 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 -1.649906 1.402838 0.273817 2 6 0 -1.064346 0.760237 1.475716 3 6 0 -1.065629 -0.761885 1.474738 4 6 0 -1.651732 -1.401964 0.271760 5 6 0 -2.362323 -0.721468 -0.647440 6 6 0 -2.361443 0.724611 -0.646328 7 1 0 -1.532252 2.496963 0.218437 8 1 0 -0.016863 1.137134 1.638836 9 1 0 -0.018863 -1.140748 1.637874 10 1 0 -1.535412 -2.496146 0.214748 11 1 0 -2.892244 -1.231213 -1.465732 12 1 0 -2.890855 1.236258 -1.463762 13 1 0 -1.662269 1.121025 2.360559 14 1 0 -1.664590 -1.122807 2.358828 15 6 0 1.423395 1.137184 -0.268768 16 6 0 0.410113 0.677035 -1.266547 17 6 0 0.409593 -0.676461 -1.266852 18 6 0 1.422365 -1.137839 -0.269117 19 8 0 2.019630 -0.000691 0.313975 20 1 0 -0.162014 1.381225 -1.871159 21 1 0 -0.163015 -1.379940 -1.871837 22 8 0 1.818596 -2.224034 0.113403 23 8 0 1.820788 2.222899 0.113901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483367 0.000000 3 C 2.543544 1.522123 0.000000 4 C 2.804803 2.543551 1.483366 0.000000 5 C 2.422587 2.896203 2.487306 1.346455 0.000000 6 C 1.346456 2.487328 2.896157 2.422580 1.446080 7 H 1.101825 2.194516 3.523651 3.901122 3.434685 8 H 2.144925 1.125112 2.175571 3.314922 3.765985 9 H 3.315234 2.175563 1.125108 2.144939 3.300039 10 H 3.901112 3.523632 2.194524 1.101824 2.139306 11 H 3.392294 3.994897 3.493302 2.141706 1.100117 12 H 2.141701 3.493317 3.994848 3.392296 2.185960 13 H 2.105722 1.127221 2.164719 3.275464 3.596236 14 H 3.275114 2.164726 1.127224 2.105694 3.112162 15 C 3.132115 3.061726 3.583506 4.024407 4.234341 16 C 2.672674 3.114636 3.429715 3.307541 3.166308 17 C 3.307368 3.429035 3.114465 2.672591 2.840637 18 C 4.023514 3.582020 3.061452 3.132472 3.826272 19 O 3.928995 3.382242 3.383136 3.929917 4.543716 20 H 2.610596 3.521563 4.074858 3.815430 3.280270 21 H 3.815564 4.074171 3.520833 2.609937 2.601863 22 O 5.020999 4.367279 3.508542 3.569881 4.507402 23 O 3.569844 3.509689 4.369464 5.022245 5.171785 6 7 8 9 10 6 C 0.000000 7 H 2.139301 0.000000 8 H 3.299879 2.482553 0.000000 9 H 3.766274 4.187850 2.277883 0.000000 10 H 3.434684 4.993112 4.187451 2.482401 0.000000 11 H 2.185960 4.311067 4.849250 4.230469 2.503011 12 H 1.100118 2.502993 4.230339 4.849602 4.311086 13 H 3.112452 2.549274 1.796804 2.887676 4.207675 14 H 3.595764 4.207318 2.888031 1.796806 2.549476 15 C 3.825933 3.289714 2.390251 3.302176 4.710564 16 C 2.840503 3.047965 2.972415 3.453117 4.006043 17 C 3.166496 4.005929 3.451668 2.972637 3.047858 18 C 4.234172 4.709485 3.299570 2.390348 3.290527 19 O 4.543352 4.343186 2.682761 2.684752 4.344591 20 H 2.601700 2.736574 3.521465 4.323674 4.612076 21 H 3.280868 4.612421 4.322250 3.520804 2.735549 22 O 5.171501 5.790253 4.122294 2.621788 3.366554 23 O 4.507091 3.365845 2.623219 4.125643 5.791687 11 12 13 14 15 11 H 0.000000 12 H 2.467472 0.000000 13 H 4.656862 4.018474 0.000000 14 H 4.018227 4.656298 2.243834 0.000000 15 C 5.066237 4.477787 4.054004 4.641925 0.000000 16 C 3.819246 3.353805 4.200927 4.548314 1.494671 17 C 3.354017 3.819715 4.547712 4.200835 2.305054 18 C 4.478443 5.066298 4.640327 4.054086 2.275023 19 O 5.367313 5.366866 4.359259 4.360510 1.410618 20 H 3.800442 2.762890 4.497323 5.140108 2.267319 21 H 2.763283 3.801595 5.139627 4.496595 3.379709 22 O 5.066692 6.053098 5.324993 4.288032 3.405881 23 O 6.052999 5.065773 4.288740 5.327411 1.217840 16 17 18 19 20 16 C 0.000000 17 C 1.353497 0.000000 18 C 2.305057 1.494674 0.000000 19 O 2.355400 2.355397 1.410612 0.000000 20 H 1.090306 2.219459 3.379716 3.382909 0.000000 21 H 2.219459 1.090307 2.267323 3.382904 2.761165 22 O 3.507747 2.507064 1.217843 2.241406 4.567187 23 O 2.507057 3.507740 3.405878 2.241410 2.929229 21 22 23 21 H 0.000000 22 O 2.929241 0.000000 23 O 4.567173 4.446934 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695498 0.8258721 0.6506216 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5382902536 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.782015195732E-01 A.U. after 12 cycles Convg = 0.4452D-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 -0.005506317 0.000533185 0.003502551 2 6 -0.002232936 0.000019378 0.001635831 3 6 -0.002233029 -0.000018365 0.001637023 4 6 -0.005508452 -0.000530751 0.003502664 5 6 -0.000184743 -0.000101843 0.000136619 6 6 -0.000183199 0.000102591 0.000135174 7 1 -0.000845129 0.000037537 0.000547696 8 1 -0.000147967 -0.000041507 -0.000236262 9 1 -0.000147712 0.000042042 -0.000236046 10 1 -0.000845414 -0.000037236 0.000547695 11 1 0.000094656 0.000009840 -0.000065559 12 1 0.000094905 -0.000009867 -0.000065843 13 1 0.000154644 0.000005009 0.000308363 14 1 0.000154549 -0.000005605 0.000308666 15 6 0.002452870 -0.000009824 -0.001681117 16 6 0.004994483 -0.000074952 -0.004337293 17 6 0.004991763 0.000071283 -0.004333546 18 6 0.002453052 0.000008953 -0.001680582 19 8 0.000615211 0.000000291 0.000501584 20 1 0.000313079 -0.000008466 -0.000253465 21 1 0.000312395 0.000008132 -0.000252514 22 8 0.000604667 -0.000012381 0.000185420 23 8 0.000598626 0.000012558 0.000192941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508452 RMS 0.001746941 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 -1.664211 1.404095 0.282976 2 6 0 -1.070458 0.760216 1.480059 3 6 0 -1.071741 -0.761860 1.479084 4 6 0 -1.666042 -1.403215 0.280919 5 6 0 -2.362970 -0.721685 -0.647087 6 6 0 -2.362086 0.724829 -0.645979 7 1 0 -1.558066 2.499784 0.235209 8 1 0 -0.020729 1.136158 1.631989 9 1 0 -0.022721 -1.139757 1.631033 10 1 0 -1.561236 -2.498958 0.231516 11 1 0 -2.889523 -1.230975 -1.467849 12 1 0 -2.888127 1.236020 -1.465887 13 1 0 -1.658654 1.121532 2.370977 14 1 0 -1.660979 -1.123333 2.369254 15 6 0 1.429783 1.137127 -0.273141 16 6 0 0.423207 0.676755 -1.277869 17 6 0 0.422681 -0.676190 -1.278164 18 6 0 1.428754 -1.137785 -0.273488 19 8 0 2.021007 -0.000691 0.314819 20 1 0 -0.152066 1.381058 -1.879383 21 1 0 -0.153090 -1.379785 -1.880032 22 8 0 1.819947 -2.224086 0.113719 23 8 0 1.822128 2.222951 0.114232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483285 0.000000 3 C 2.544221 1.522077 0.000000 4 C 2.807312 2.544227 1.483284 0.000000 5 C 2.423267 2.896786 2.487869 1.345878 0.000000 6 C 1.345878 2.487889 2.896745 2.423260 1.446515 7 H 1.101853 2.193971 3.524494 3.904760 3.435720 8 H 2.143049 1.125320 2.174966 3.313738 3.759237 9 H 3.314051 2.174958 1.125316 2.143064 3.292626 10 H 3.904751 3.524477 2.193978 1.101852 2.138556 11 H 3.392694 3.995498 3.494111 2.141205 1.100129 12 H 2.141201 3.494125 3.995453 3.392696 2.186054 13 H 2.107042 1.127058 2.164973 3.277614 3.605860 14 H 3.277265 2.164980 1.127061 2.107013 3.122888 15 C 3.154891 3.076845 3.596396 4.042828 4.240283 16 C 2.706025 3.137542 3.450402 3.334825 3.180613 17 C 3.334646 3.449713 3.137364 2.705932 2.856603 18 C 4.041935 3.594912 3.076573 3.155247 3.832739 19 O 3.944017 3.390268 3.391162 3.944941 4.545806 20 H 2.638732 3.537618 4.088668 3.835519 3.290620 21 H 3.835633 4.087956 3.536865 2.638045 2.614731 22 O 5.033061 4.373486 3.516274 3.585235 4.509195 23 O 3.585185 3.517403 4.375659 5.034302 5.173541 6 7 8 9 10 6 C 0.000000 7 H 2.138551 0.000000 8 H 3.292458 2.484728 0.000000 9 H 3.759534 4.189495 2.275916 0.000000 10 H 3.435719 4.998744 4.189100 2.484573 0.000000 11 H 2.186054 4.311814 4.841724 4.222552 2.501993 12 H 1.100129 2.501977 4.222414 4.842085 4.311830 13 H 3.123174 2.543856 1.796974 2.887425 4.206511 14 H 3.605397 4.206152 2.887781 1.796977 2.544055 15 C 3.832398 3.323025 2.394474 3.304519 4.735187 16 C 2.856476 3.088411 2.979162 3.458364 4.037501 17 C 3.180793 4.037383 3.456907 2.979380 3.088292 18 C 4.240112 4.734107 3.301917 2.394574 3.323833 19 O 4.545439 4.366746 2.682545 2.684533 4.368152 20 H 2.614596 2.774866 3.522351 4.323687 4.636398 21 H 3.291193 4.636729 4.322242 3.521675 2.773817 22 O 5.173263 5.808672 4.121221 2.621724 3.394383 23 O 4.508873 3.393668 2.623133 4.124555 5.810106 11 12 13 14 15 11 H 0.000000 12 H 2.466996 0.000000 13 H 4.667538 4.030663 0.000000 14 H 4.030418 4.666985 2.244867 0.000000 15 C 5.068692 4.480711 4.065716 4.652391 0.000000 16 C 3.827493 3.363489 4.224459 4.570083 1.494864 17 C 3.363697 3.827954 4.569463 4.224362 2.304875 18 C 4.481372 5.068750 4.650785 4.065802 2.274912 19 O 5.367011 5.366560 4.362004 4.363261 1.410628 20 H 3.806015 2.770928 4.516937 5.157491 2.267546 21 H 2.771300 3.807148 5.156975 4.516186 3.379709 22 O 5.066235 6.052557 5.328137 4.291380 3.405824 23 O 6.052457 5.065304 4.292069 5.330551 1.217787 16 17 18 19 20 16 C 0.000000 17 C 1.352945 0.000000 18 C 2.304877 1.494867 0.000000 19 O 2.355537 2.355534 1.410621 0.000000 20 H 1.090322 2.219025 3.379713 3.383194 0.000000 21 H 2.219025 1.090322 2.267549 3.383189 2.760844 22 O 3.507460 2.507125 1.217790 2.241507 4.567095 23 O 2.507119 3.507455 3.405820 2.241510 2.929287 21 22 23 21 H 0.000000 22 O 2.929295 0.000000 23 O 4.567087 4.447037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1660919 0.8206539 0.6482590 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9960034258 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.793392253133E-01 A.U. after 12 cycles Convg = 0.4426D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.34D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=4.01D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.43D-07 Max=1.11D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.26D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.61D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005011091 0.000420732 0.003164338 2 6 -0.002232264 0.000018343 0.001579494 3 6 -0.002232318 -0.000017265 0.001580480 4 6 -0.005012707 -0.000418387 0.003164381 5 6 -0.000239962 -0.000084985 0.000193295 6 6 -0.000238718 0.000085710 0.000192105 7 1 -0.000761620 0.000019463 0.000489522 8 1 -0.000157393 -0.000037345 -0.000195488 9 1 -0.000157164 0.000037836 -0.000195297 10 1 -0.000761829 -0.000019176 0.000489527 11 1 0.000080421 0.000008172 -0.000052143 12 1 0.000080631 -0.000008195 -0.000052382 13 1 0.000111049 0.000005535 0.000275330 14 1 0.000110962 -0.000006038 0.000275583 15 6 0.002253389 -0.000004318 -0.001518724 16 6 0.004611487 -0.000057662 -0.003933365 17 6 0.004608856 0.000054273 -0.003929879 18 6 0.002253459 0.000003448 -0.001518168 19 8 0.000690274 0.000000202 0.000301741 20 1 0.000319761 -0.000007755 -0.000264202 21 1 0.000319121 0.000007445 -0.000263344 22 8 0.000685788 0.000012012 0.000105206 23 8 0.000679869 -0.000012045 0.000111991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012707 RMS 0.001605278 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 -1.678371 1.405173 0.291995 2 6 0 -1.077078 0.760197 1.484618 3 6 0 -1.078362 -0.761838 1.483645 4 6 0 -1.680207 -1.404286 0.289938 5 6 0 -2.363843 -0.721865 -0.646545 6 6 0 -2.362956 0.725012 -0.645439 7 1 0 -1.583349 2.502196 0.251515 8 1 0 -0.025302 1.135207 1.625857 9 1 0 -0.027287 -1.138792 1.624908 10 1 0 -1.586528 -2.501362 0.247820 11 1 0 -2.887043 -1.230763 -1.469703 12 1 0 -2.885640 1.235808 -1.467749 13 1 0 -1.656065 1.122062 2.381119 14 1 0 -1.658393 -1.123879 2.379403 15 6 0 1.436179 1.137082 -0.277440 16 6 0 0.436379 0.676511 -1.289075 17 6 0 0.435845 -0.675957 -1.289360 18 6 0 1.435150 -1.137743 -0.277786 19 8 0 2.022644 -0.000690 0.315349 20 1 0 -0.141006 1.380828 -1.888581 21 1 0 -0.142052 -1.379566 -1.889202 22 8 0 1.821569 -2.224092 0.113897 23 8 0 1.823737 2.222957 0.114423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483204 0.000000 3 C 2.544794 1.522036 0.000000 4 C 2.809460 2.544800 1.483204 0.000000 5 C 2.423844 2.897262 2.488327 1.345384 0.000000 6 C 1.345384 2.488346 2.897225 2.423838 1.446878 7 H 1.101875 2.193493 3.525206 3.907871 3.436605 8 H 2.141193 1.125529 2.174383 3.312463 3.752507 9 H 3.312777 2.174373 1.125525 2.141209 3.285243 10 H 3.907863 3.525191 2.193500 1.101873 2.137923 11 H 3.393026 3.995986 3.494780 2.140771 1.100138 12 H 2.140767 3.494792 3.995945 3.393027 2.186123 13 H 2.108337 1.126892 2.165243 3.279642 3.614936 14 H 3.279294 2.165250 1.126895 2.108309 3.132992 15 C 3.177507 3.092467 3.609741 4.061074 4.246421 16 C 2.739142 3.160843 3.471494 3.361984 3.195238 17 C 3.361799 3.470796 3.160658 2.739037 2.872904 18 C 4.060182 3.608259 3.092197 3.177861 3.839438 19 O 3.959105 3.399179 3.400073 3.960029 4.548253 20 H 2.668145 3.555262 4.103848 3.856416 3.302269 21 H 3.856510 4.103111 3.554485 2.667430 2.629282 22 O 5.045083 4.380298 3.524769 3.600765 4.511390 23 O 3.600703 3.525880 4.382459 5.046317 5.175604 6 7 8 9 10 6 C 0.000000 7 H 2.137919 0.000000 8 H 3.285069 2.486963 0.000000 9 H 3.752811 4.190982 2.274000 0.000000 10 H 3.436603 5.003560 4.190590 2.486806 0.000000 11 H 2.186123 4.312446 4.834239 4.214651 2.501128 12 H 1.100138 2.501114 4.214506 4.834608 4.312459 13 H 3.133273 2.538754 1.797215 2.887253 4.205353 14 H 3.614482 4.204992 2.887610 1.797218 2.538951 15 C 3.839095 3.355723 2.399681 3.307606 4.759299 16 C 2.872786 3.128233 2.986701 3.464334 4.068547 17 C 3.195409 4.068427 3.462869 2.986916 3.128101 18 C 4.246249 4.758219 3.305007 2.399785 3.356524 19 O 4.547884 4.389955 2.683613 2.685598 4.391360 20 H 2.629175 2.813864 3.524911 4.325046 4.661024 21 H 3.302819 4.661339 4.323582 3.524219 2.812792 22 O 5.175332 5.826680 4.120904 2.622843 3.421979 23 O 4.511056 3.421257 2.624228 4.124222 5.828112 11 12 13 14 15 11 H 0.000000 12 H 2.466572 0.000000 13 H 4.677597 4.042101 0.000000 14 H 4.041858 4.677054 2.245942 0.000000 15 C 5.071334 4.483827 4.078006 4.663382 0.000000 16 C 3.836073 3.373507 4.248195 4.592081 1.495035 17 C 3.373710 3.836527 4.591445 4.248093 2.304725 18 C 4.484492 5.071388 4.661769 4.078094 2.274824 19 O 5.366984 5.366528 4.365876 4.367140 1.410626 20 H 3.812688 2.780495 4.537918 5.176071 2.267752 21 H 2.780845 3.813801 5.175521 4.537142 3.379661 22 O 5.066115 6.052300 5.332071 4.295711 3.405754 23 O 6.052197 5.065172 4.296382 5.334480 1.217737 16 17 18 19 20 16 C 0.000000 17 C 1.352468 0.000000 18 C 2.304727 1.495037 0.000000 19 O 2.355635 2.355633 1.410619 0.000000 20 H 1.090341 2.218600 3.379664 3.383383 0.000000 21 H 2.218601 1.090341 2.267754 3.383380 2.760395 22 O 3.507218 2.507206 1.217740 2.241546 4.566954 23 O 2.507202 3.507214 3.405750 2.241549 2.929406 21 22 23 21 H 0.000000 22 O 2.929409 0.000000 23 O 4.566949 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): 1.1627219 0.8153195 0.6458147 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4457664062 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.803850750495E-01 A.U. after 12 cycles Convg = 0.4360D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=3.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.23D-03 Max=5.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.80D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.63D-05 Max=2.16D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.27D-06 Max=4.16D-05 LinEq1: Iter= 7 NonCon= 54 RMS=8.56D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.41D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.64D-08 Max=1.29D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.96D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004565180 0.000329540 0.002859900 2 6 -0.002213983 0.000017149 0.001520376 3 6 -0.002213999 -0.000016026 0.001521178 4 6 -0.004566347 -0.000327293 0.002859864 5 6 -0.000297661 -0.000071817 0.000247376 6 6 -0.000296702 0.000072521 0.000246431 7 1 -0.000684906 0.000006090 0.000436264 8 1 -0.000163247 -0.000033620 -0.000159704 9 1 -0.000163042 0.000034071 -0.000159534 10 1 -0.000685050 -0.000005820 0.000436271 11 1 0.000067486 0.000006993 -0.000040426 12 1 0.000067655 -0.000007009 -0.000040622 13 1 0.000073742 0.000005941 0.000246712 14 1 0.000073662 -0.000006363 0.000246921 15 6 0.002076250 -0.000001326 -0.001375921 16 6 0.004274127 -0.000044295 -0.003583299 17 6 0.004271631 0.000041164 -0.003580110 18 6 0.002076240 0.000000459 -0.001375382 19 8 0.000742479 0.000000120 0.000153035 20 1 0.000323307 -0.000006664 -0.000269839 21 1 0.000322709 0.000006373 -0.000269076 22 8 0.000743264 0.000028614 0.000036763 23 8 0.000737564 -0.000028801 0.000042823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004566347 RMS 0.001480245 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 -1.692357 1.406086 0.300852 2 6 0 -1.084171 0.760181 1.489372 3 6 0 -1.085454 -0.761818 1.488402 4 6 0 -1.694195 -1.405192 0.298795 5 6 0 -2.364979 -0.722016 -0.645791 6 6 0 -2.364089 0.725166 -0.644688 7 1 0 -1.607990 2.504228 0.267279 8 1 0 -0.030533 1.134281 1.620456 9 1 0 -0.032512 -1.137851 1.619513 10 1 0 -1.611175 -2.503384 0.263581 11 1 0 -2.884839 -1.230570 -1.471282 12 1 0 -2.883430 1.235616 -1.469335 13 1 0 -1.654488 1.122607 2.390979 14 1 0 -1.656820 -1.124439 2.389270 15 6 0 1.442581 1.137044 -0.281667 16 6 0 0.449640 0.676300 -1.300179 17 6 0 0.449099 -0.675755 -1.300454 18 6 0 1.441552 -1.137708 -0.282011 19 8 0 2.024515 -0.000690 0.315618 20 1 0 -0.128883 1.380567 -1.898682 21 1 0 -0.129953 -1.379316 -1.899275 22 8 0 1.823438 -2.224063 0.113936 23 8 0 1.825592 2.222928 0.114477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483126 0.000000 3 C 2.545273 1.522000 0.000000 4 C 2.811279 2.545279 1.483125 0.000000 5 C 2.424329 2.897637 2.488684 1.344962 0.000000 6 C 1.344962 2.488700 2.897603 2.424323 1.447182 7 H 1.101890 2.193079 3.525797 3.910497 3.437351 8 H 2.139367 1.125739 2.173819 3.311115 3.745845 9 H 3.311430 2.173810 1.125735 2.139383 3.277945 10 H 3.910490 3.525784 2.193085 1.101888 2.137393 11 H 3.393292 3.996369 3.495317 2.140396 1.100144 12 H 2.140393 3.495329 3.996332 3.393292 2.186170 13 H 2.109603 1.126724 2.165526 3.281551 3.623452 14 H 3.281205 2.165533 1.126727 2.109574 3.142455 15 C 3.199929 3.108550 3.623505 4.079126 4.252788 16 C 2.772010 3.184527 3.492977 3.389006 3.210232 17 C 3.388816 3.492271 3.184333 2.771892 2.889595 18 C 4.078235 3.622024 3.108282 3.200281 3.846403 19 O 3.974213 3.408893 3.409787 3.975137 4.551074 20 H 2.698712 3.574404 4.120337 3.878087 3.315224 21 H 3.878161 4.119577 3.573604 2.697969 2.645489 22 O 5.057047 4.387679 3.533974 3.616416 4.513997 23 O 3.616342 3.535066 4.389826 5.058273 5.177991 6 7 8 9 10 6 C 0.000000 7 H 2.137389 0.000000 8 H 3.277764 2.489219 0.000000 9 H 3.746157 4.192303 2.272133 0.000000 10 H 3.437349 5.007614 4.191915 2.489058 0.000000 11 H 2.186170 4.312964 4.826844 4.206825 2.500404 12 H 1.100144 2.500391 4.206674 4.827221 4.312975 13 H 3.142732 2.533996 1.797518 2.887150 4.204225 14 H 3.623005 4.203861 2.887508 1.797521 2.534191 15 C 3.846059 3.387701 2.405856 3.311424 4.782828 16 C 2.889486 3.167347 2.995066 3.471054 4.099109 17 C 3.210395 4.098987 3.469581 2.995278 3.167201 18 C 4.252616 4.781749 3.308829 2.405963 3.388493 19 O 4.550703 4.412713 2.685886 2.687868 4.414117 20 H 2.645410 2.853376 3.529116 4.327749 4.685898 21 H 3.315750 4.686200 4.326265 3.528410 2.852279 22 O 5.177726 5.844223 4.121321 2.625104 3.449200 23 O 4.513652 3.448473 2.626467 4.124624 5.845650 11 12 13 14 15 11 H 0.000000 12 H 2.466188 0.000000 13 H 4.687031 4.052789 0.000000 14 H 4.052548 4.686498 2.247048 0.000000 15 C 5.074184 4.487165 4.090853 4.674879 0.000000 16 C 3.845020 3.383904 4.272141 4.614311 1.495187 17 C 3.384101 3.845466 4.613660 4.272034 2.304599 18 C 4.487833 5.074237 4.673260 4.090944 2.274752 19 O 5.367249 5.366790 4.370809 4.372078 1.410615 20 H 3.820471 2.791573 4.560175 5.195784 2.267938 21 H 2.791899 3.821565 5.195200 4.559376 3.379584 22 O 5.066341 6.052333 5.336768 4.300990 3.405670 23 O 6.052226 5.065386 4.301642 5.339171 1.217690 16 17 18 19 20 16 C 0.000000 17 C 1.352056 0.000000 18 C 2.304600 1.495189 0.000000 19 O 2.355705 2.355703 1.410608 0.000000 20 H 1.090360 2.218197 3.379586 3.383507 0.000000 21 H 2.218198 1.090361 2.267939 3.383503 2.759883 22 O 3.507014 2.507302 1.217693 2.241538 4.566787 23 O 2.507300 3.507011 3.405666 2.241540 2.929565 21 22 23 21 H 0.000000 22 O 2.929565 0.000000 23 O 4.566784 4.446991 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594394 0.8098825 0.6432915 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8883322506 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.813494285373E-01 A.U. after 12 cycles Convg = 0.4337D-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 86.81 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 -0.004160860 0.000255346 0.002584823 2 6 -0.002178176 0.000015758 0.001458045 3 6 -0.002178159 -0.000014613 0.001458690 4 6 -0.004161650 -0.000253205 0.002584715 5 6 -0.000357749 -0.000061059 0.000297710 6 6 -0.000357065 0.000061747 0.000296996 7 1 -0.000614661 -0.000003459 0.000387747 8 1 -0.000165977 -0.000030221 -0.000128411 9 1 -0.000165792 0.000030634 -0.000128260 10 1 -0.000614748 0.000003712 0.000387751 11 1 0.000055138 0.000006086 -0.000029908 12 1 0.000055264 -0.000006097 -0.000030063 13 1 0.000042205 0.000006227 0.000221697 14 1 0.000042131 -0.000006581 0.000221867 15 6 0.001918625 0.000000033 -0.001250413 16 6 0.003975942 -0.000033828 -0.003278632 17 6 0.003973616 0.000030935 -0.003275759 18 6 0.001918563 -0.000000892 -0.001249913 19 8 0.000771231 0.000000057 0.000048054 20 1 0.000324290 -0.000005510 -0.000271199 21 1 0.000323738 0.000005232 -0.000270531 22 8 0.000779744 0.000038977 -0.000020188 23 8 0.000774348 -0.000039279 -0.000014821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161650 RMS 0.001368885 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 -1.706139 1.406850 0.309524 2 6 0 -1.091690 0.760168 1.494298 3 6 0 -1.092973 -0.761801 1.493330 4 6 0 -1.707980 -1.405949 0.307466 5 6 0 -2.366417 -0.722142 -0.644806 6 6 0 -2.365525 0.725294 -0.643705 7 1 0 -1.631895 2.505911 0.282440 8 1 0 -0.036366 1.133382 1.615790 9 1 0 -0.038338 -1.136937 1.614853 10 1 0 -1.635086 -2.505057 0.278739 11 1 0 -2.882962 -1.230394 -1.472565 12 1 0 -2.881549 1.235440 -1.470624 13 1 0 -1.653892 1.123162 2.400551 14 1 0 -1.656229 -1.125008 2.398848 15 6 0 1.448993 1.137011 -0.285823 16 6 0 0.463004 0.676116 -1.311200 17 6 0 0.462455 -0.675581 -1.311465 18 6 0 1.447964 -1.137678 -0.286165 19 8 0 2.026582 -0.000690 0.315684 20 1 0 -0.115751 1.380299 -1.909610 21 1 0 -0.116842 -1.379061 -1.910178 22 8 0 1.825528 -2.224006 0.113842 23 8 0 1.827669 2.222870 0.114396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483050 0.000000 3 C 2.545667 1.521970 0.000000 4 C 2.812801 2.545672 1.483049 0.000000 5 C 2.424730 2.897919 2.488947 1.344602 0.000000 6 C 1.344602 2.488962 2.897889 2.424725 1.447436 7 H 1.101899 2.192724 3.526278 3.912680 3.437969 8 H 2.137583 1.125948 2.173277 3.309714 3.739304 9 H 3.310030 2.173267 1.125944 2.137600 3.270789 10 H 3.912674 3.526267 2.192729 1.101897 2.136953 11 H 3.393495 3.996657 3.495736 2.140073 1.100147 12 H 2.140070 3.495747 3.996624 3.393495 2.186198 13 H 2.110830 1.126557 2.165818 3.283342 3.631396 14 H 3.282997 2.165826 1.126560 2.110802 3.151269 15 C 3.222128 3.125046 3.637645 4.096964 4.259421 16 C 2.804621 3.208576 3.514835 3.415882 3.225652 17 C 3.415688 3.514122 3.208375 2.804491 2.906737 18 C 4.096076 3.636167 3.124780 3.222476 3.853673 19 O 3.989287 3.419306 3.420199 3.990210 4.554280 20 H 2.730310 3.594943 4.138062 3.900488 3.329487 21 H 3.900543 4.137280 3.594121 2.729540 2.663324 22 O 5.068933 4.395579 3.543823 3.632133 4.517028 23 O 3.632047 3.544896 4.397712 5.070150 5.180718 6 7 8 9 10 6 C 0.000000 7 H 2.136950 0.000000 8 H 3.270602 2.491460 0.000000 9 H 3.739624 4.193458 2.270320 0.000000 10 H 3.437967 5.010971 4.193072 2.491296 0.000000 11 H 2.186199 4.313373 4.819593 4.199139 2.499805 12 H 1.100148 2.499794 4.198981 4.819978 4.313382 13 H 3.151542 2.529599 1.797873 2.887107 4.203144 14 H 3.630957 4.202778 2.887466 1.797877 2.529791 15 C 3.853328 3.418871 2.412972 3.315955 4.805719 16 C 2.906638 3.205689 3.004285 3.478547 4.129135 17 C 3.225806 4.129010 3.477066 3.004494 3.205529 18 C 4.259249 4.804642 3.313364 2.413082 3.419655 19 O 4.553908 4.434930 2.689265 2.691243 4.436331 20 H 2.663275 2.893230 3.534927 4.331779 4.710971 21 H 3.329991 4.711259 4.330276 3.534208 2.892108 22 O 5.180461 5.861255 4.122444 2.628450 3.475922 23 O 4.516672 3.475188 2.629789 4.125731 5.862677 11 12 13 14 15 11 H 0.000000 12 H 2.465835 0.000000 13 H 4.695835 4.062727 0.000000 14 H 4.062489 4.695310 2.248172 0.000000 15 C 5.077282 4.490773 4.104229 4.686852 0.000000 16 C 3.854388 3.394746 4.296300 4.636771 1.495325 17 C 3.394935 3.854828 4.636105 4.296188 2.304492 18 C 4.491442 5.077334 4.685227 4.104323 2.274689 19 O 5.367832 5.367370 4.376711 4.377985 1.410596 20 H 3.829384 2.804164 4.583611 5.216555 2.268104 21 H 2.804465 3.830460 5.215940 4.582789 3.379495 22 O 5.066935 6.052675 5.342185 4.307166 3.405575 23 O 6.052563 5.065970 4.307799 5.344581 1.217646 16 17 18 19 20 16 C 0.000000 17 C 1.351697 0.000000 18 C 2.304494 1.495327 0.000000 19 O 2.355757 2.355755 1.410590 0.000000 20 H 1.090379 2.217824 3.379495 3.383586 0.000000 21 H 2.217825 1.090379 2.268105 3.383582 2.759360 22 O 3.506840 2.507407 1.217649 2.241494 4.566611 23 O 2.507406 3.506837 3.405571 2.241496 2.929745 21 22 23 21 H 0.000000 22 O 2.929742 0.000000 23 O 4.566610 4.446877 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562435 0.8043575 0.6406927 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3245315147 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.822408874098E-01 A.U. after 12 cycles Convg = 0.3851D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=3.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.03D-03 Max=4.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.49D-04 Max=8.38D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=1.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.35D-06 Max=4.79D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=1.17D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.39D-07 Max=1.37D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.60D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-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 -0.003791952 0.000195186 0.002335404 2 6 -0.002125784 0.000014223 0.001392124 3 6 -0.002125742 -0.000013072 0.001392642 4 6 -0.003792423 -0.000193159 0.002335231 5 6 -0.000419899 -0.000051904 0.000343804 6 6 -0.000419465 0.000052578 0.000343298 7 1 -0.000550378 -0.000009926 0.000343668 8 1 -0.000166019 -0.000027059 -0.000101153 9 1 -0.000165853 0.000027436 -0.000101018 10 1 -0.000550420 0.000010159 0.000343667 11 1 0.000042948 0.000005341 -0.000020281 12 1 0.000043032 -0.000005345 -0.000020399 13 1 0.000015887 0.000006380 0.000199600 14 1 0.000015819 -0.000006675 0.000199738 15 6 0.001777408 0.000000382 -0.001139531 16 6 0.003711332 -0.000025546 -0.003012182 17 6 0.003709200 0.000022867 -0.003009630 18 6 0.001777321 -0.000001228 -0.001139090 19 8 0.000777760 0.000000006 -0.000020620 20 1 0.000323159 -0.000004485 -0.000269054 21 1 0.000322657 0.000004219 -0.000268478 22 8 0.000798218 0.000044584 -0.000066225 23 8 0.000793196 -0.000044961 -0.000061514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792423 RMS 0.001268762 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 = 4.77542 # 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 -1.719691 1.407480 0.317991 2 6 0 -1.099581 0.760157 1.499368 3 6 0 -1.100863 -0.761786 1.498402 4 6 0 -1.721533 -1.406572 0.315932 5 6 0 -2.368200 -0.722246 -0.643571 6 6 0 -2.367307 0.725401 -0.642473 7 1 0 -1.654987 2.507280 0.296951 8 1 0 -0.042734 1.132512 1.611853 9 1 0 -0.044701 -1.136053 1.610922 10 1 0 -1.658181 -2.506416 0.293246 11 1 0 -2.881479 -1.230232 -1.473524 12 1 0 -2.880064 1.235278 -1.471588 13 1 0 -1.654234 1.123721 2.409829 14 1 0 -1.656574 -1.125579 2.408131 15 6 0 1.455416 1.136980 -0.289912 16 6 0 0.476491 0.675955 -1.322158 17 6 0 0.475935 -0.675429 -1.322414 18 6 0 1.454387 -1.137651 -0.290252 19 8 0 2.028801 -0.000690 0.315604 20 1 0 -0.101656 1.380046 -1.921292 21 1 0 -0.102768 -1.378819 -1.921835 22 8 0 1.827813 -2.223930 0.113625 23 8 0 1.829940 2.222793 0.114191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482975 0.000000 3 C 2.545984 1.521945 0.000000 4 C 2.814054 2.545989 1.482975 0.000000 5 C 2.425056 2.898120 2.489127 1.344294 0.000000 6 C 1.344294 2.489140 2.898094 2.425051 1.447647 7 H 1.101902 2.192423 3.526660 3.914464 3.438472 8 H 2.135854 1.126155 2.172757 3.308282 3.732942 9 H 3.308599 2.172747 1.126151 2.135872 3.263836 10 H 3.914458 3.526651 2.192427 1.101901 2.136590 11 H 3.393641 3.996861 3.496052 2.139795 1.100149 12 H 2.139792 3.496061 3.996832 3.393641 2.186211 13 H 2.112012 1.126392 2.166116 3.285014 3.638763 14 H 3.284670 2.166124 1.126395 2.111983 3.159426 15 C 3.244075 3.141898 3.652115 4.114573 4.266360 16 C 2.836976 3.232971 3.537048 3.442611 3.241560 17 C 3.442414 3.536328 3.232763 2.836832 2.924401 18 C 4.113687 3.650639 3.141633 3.244418 3.861290 19 O 4.004265 3.430300 3.431192 4.005186 4.557880 20 H 2.762821 3.616771 4.156943 3.923572 3.345060 21 H 3.923611 4.156139 3.615930 2.762024 2.682765 22 O 5.080717 4.403941 3.554239 3.647857 4.520500 23 O 3.647760 3.555293 4.406060 5.081925 5.183805 6 7 8 9 10 6 C 0.000000 7 H 2.136588 0.000000 8 H 3.263642 2.493654 0.000000 9 H 3.733269 4.194450 2.268566 0.000000 10 H 3.438469 5.013698 4.194066 2.493489 0.000000 11 H 2.186211 4.313682 4.812544 4.191657 2.499316 12 H 1.100149 2.499306 4.191493 4.812938 4.313689 13 H 3.159696 2.525567 1.798270 2.887115 4.202123 14 H 3.638330 4.201755 2.887475 1.798274 2.525757 15 C 3.860946 3.449164 2.420988 3.321174 4.827929 16 C 2.924313 3.243218 3.014376 3.486828 4.158587 17 C 3.241708 4.158462 3.485340 3.014581 3.243043 18 C 4.266188 4.826855 3.318587 2.421101 3.449937 19 O 4.557508 4.456518 2.693635 2.695609 4.457914 20 H 2.682744 2.933274 3.542296 4.337112 4.736195 21 H 3.345541 4.736471 4.335590 3.541565 2.932127 22 O 5.183557 5.877741 4.124238 2.632809 3.502030 23 O 4.520133 3.501293 2.634125 4.127509 5.879156 11 12 13 14 15 11 H 0.000000 12 H 2.465511 0.000000 13 H 4.704004 4.071917 0.000000 14 H 4.071681 4.703487 2.249302 0.000000 15 C 5.080678 4.494709 4.118094 4.699265 0.000000 16 C 3.864250 3.406118 4.320673 4.659458 1.495450 17 C 3.406299 3.864684 4.658777 4.320555 2.304402 18 C 4.495379 5.080729 4.697634 4.118191 2.274631 19 O 5.368762 5.368299 4.383472 4.384750 1.410572 20 H 3.839462 2.818288 4.608125 5.238304 2.268249 21 H 2.818563 3.840521 5.237659 4.607282 3.379402 22 O 5.067929 6.053356 5.348268 4.314173 3.405471 23 O 6.053238 5.066954 4.314787 5.350658 1.217604 16 17 18 19 20 16 C 0.000000 17 C 1.351384 0.000000 18 C 2.304403 1.495452 0.000000 19 O 2.355797 2.355795 1.410565 0.000000 20 H 1.090395 2.217486 3.379402 3.383635 0.000000 21 H 2.217488 1.090395 2.268250 3.383631 2.758866 22 O 3.506690 2.507516 1.217606 2.241425 4.566440 23 O 2.507515 3.506688 3.405467 2.241426 2.929928 21 22 23 21 H 0.000000 22 O 2.929924 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): 1.1531333 0.7987586 0.6380223 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7552345543 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830666196047E-01 A.U. after 12 cycles Convg = 0.3733D-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 -0.003453706 0.000146841 0.002108650 2 6 -0.002058385 0.000012620 0.001322542 3 6 -0.002058325 -0.000011482 0.001322954 4 6 -0.003453911 -0.000144935 0.002108423 5 6 -0.000483564 -0.000043853 0.000385463 6 6 -0.000483351 0.000044518 0.000385135 7 1 -0.000491545 -0.000013917 0.000303701 8 1 -0.000163789 -0.000024100 -0.000077540 9 1 -0.000163640 0.000024442 -0.000077419 10 1 -0.000491549 0.000014132 0.000303694 11 1 0.000030691 0.000004695 -0.000011370 12 1 0.000030737 -0.000004694 -0.000011456 13 1 -0.000005749 0.000006386 0.000179881 14 1 -0.000005813 -0.000006630 0.000179992 15 6 0.001649832 0.000000137 -0.001040847 16 6 0.003475529 -0.000018924 -0.002777920 17 6 0.003473613 0.000016441 -0.002775693 18 6 0.001649736 -0.000000961 -0.001040470 19 8 0.000764347 -0.000000033 -0.000059887 20 1 0.000320294 -0.000003697 -0.000264124 21 1 0.000319843 0.000003440 -0.000263636 22 8 0.000801655 0.000046724 -0.000102087 23 8 0.000797051 -0.000047151 -0.000097986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475529 RMS 0.001177978 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 -1.732987 1.407991 0.326234 2 6 0 -1.107785 0.760149 1.504550 3 6 0 -1.109067 -0.761774 1.503585 4 6 0 -1.734829 -1.407076 0.324175 5 6 0 -2.370373 -0.722331 -0.642072 6 6 0 -2.369479 0.725489 -0.640974 7 1 0 -1.677198 2.508370 0.310773 8 1 0 -0.049571 1.131677 1.608633 9 1 0 -0.051531 -1.135203 1.607707 10 1 0 -1.680394 -2.507497 0.307065 11 1 0 -2.880469 -1.230082 -1.474126 12 1 0 -2.879053 1.235129 -1.472194 13 1 0 -1.655460 1.124276 2.418804 14 1 0 -1.657804 -1.126144 2.417110 15 6 0 1.461851 1.136950 -0.293936 16 6 0 0.490123 0.675813 -1.333075 17 6 0 0.489560 -0.675297 -1.333323 18 6 0 1.460822 -1.137625 -0.294275 19 8 0 2.031125 -0.000690 0.315435 20 1 0 -0.086643 1.379821 -1.933659 21 1 0 -0.087776 -1.378606 -1.934180 22 8 0 1.830264 -2.223841 0.113294 23 8 0 1.832378 2.222704 0.113873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482903 0.000000 3 C 2.546234 1.521924 0.000000 4 C 2.815069 2.546239 1.482903 0.000000 5 C 2.425314 2.898251 2.489235 1.344032 0.000000 6 C 1.344033 2.489246 2.898227 2.425310 1.447821 7 H 1.101900 2.192170 3.526955 3.915893 3.438870 8 H 2.134194 1.126359 2.172262 3.306840 3.726813 9 H 3.307159 2.172251 1.126354 2.134213 3.257145 10 H 3.915888 3.526948 2.192173 1.101899 2.136293 11 H 3.393736 3.996991 3.496276 2.139557 1.100148 12 H 2.139555 3.496284 3.996966 3.393735 2.186209 13 H 2.113138 1.126231 2.166415 3.286566 3.645548 14 H 3.286222 2.166423 1.126235 2.113109 3.166924 15 C 3.265741 3.159044 3.666859 4.131936 4.273647 16 C 2.869079 3.257689 3.559594 3.469196 3.258025 17 C 3.468996 3.558868 3.257474 2.868921 2.942661 18 C 4.131054 3.665387 3.158781 3.266079 3.869300 19 O 4.019084 3.441747 3.442637 4.020001 4.561881 20 H 2.796133 3.639781 4.176892 3.947294 3.361943 21 H 3.947317 4.176069 3.638921 2.795311 2.703791 22 O 5.092377 4.412700 3.565139 3.663532 4.524429 23 O 3.663425 3.566176 4.414806 5.093574 5.187273 6 7 8 9 10 6 C 0.000000 7 H 2.136291 0.000000 8 H 3.256945 2.495775 0.000000 9 H 3.727147 4.195290 2.266881 0.000000 10 H 3.438868 5.015869 4.194907 2.495607 0.000000 11 H 2.186210 4.313902 4.805756 4.184447 2.498922 12 H 1.100148 2.498913 4.184276 4.806158 4.313908 13 H 3.167191 2.521901 1.798697 2.887163 4.201171 14 H 3.645121 4.200800 2.887525 1.798701 2.522090 15 C 3.868957 3.478519 2.429854 3.327049 4.849422 16 C 2.942584 3.279906 3.025348 3.495908 4.187441 17 C 3.258167 4.187317 3.494413 3.025550 3.279714 18 C 4.273476 4.848353 3.324466 2.429970 3.479281 19 O 4.561510 4.477394 2.698872 2.700841 4.478785 20 H 2.703799 2.973375 3.551166 4.343715 4.761526 21 H 3.362405 4.761791 4.342177 3.550426 2.972205 22 O 5.187033 5.893650 4.126659 2.638097 3.527424 23 O 4.524053 3.526684 2.639390 4.129915 5.895056 11 12 13 14 15 11 H 0.000000 12 H 2.465213 0.000000 13 H 4.711535 4.080360 0.000000 14 H 4.080127 4.711024 2.250422 0.000000 15 C 5.084431 4.499043 4.132402 4.712071 0.000000 16 C 3.874691 3.418119 4.345256 4.682363 1.495564 17 C 3.418290 3.875122 4.681670 4.345133 2.304325 18 C 4.499712 5.084483 4.710436 4.132501 2.274575 19 O 5.370074 5.369610 4.390970 4.392251 1.410543 20 H 3.850744 2.833980 4.633619 5.260950 2.268372 21 H 2.834228 3.851788 5.260277 4.632758 3.379314 22 O 5.069366 6.054413 5.354954 4.321935 3.405361 23 O 6.054288 5.068382 4.322530 5.357336 1.217564 16 17 18 19 20 16 C 0.000000 17 C 1.351110 0.000000 18 C 2.304326 1.495566 0.000000 19 O 2.355829 2.355827 1.410536 0.000000 20 H 1.090407 2.217188 3.379314 3.383663 0.000000 21 H 2.217190 1.090407 2.268372 3.383660 2.758427 22 O 3.506559 2.507624 1.217566 2.241340 4.566282 23 O 2.507624 3.506558 3.405356 2.241341 2.930099 21 22 23 21 H 0.000000 22 O 2.930093 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): 1.1501079 0.7931000 0.6352848 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1813403175 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.838326928006E-01 A.U. after 12 cycles Convg = 0.3123D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=3.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.63D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.21D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.56D-05 Max=1.82D-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 -0.003142663 0.000108522 0.001902256 2 6 -0.001977997 0.000011017 0.001249586 3 6 -0.001977925 -0.000009902 0.001249916 4 6 -0.003142652 -0.000106742 0.001901987 5 6 -0.000547971 -0.000036614 0.000422602 6 6 -0.000547953 0.000037269 0.000422424 7 1 -0.000437722 -0.000015948 0.000267550 8 1 -0.000159675 -0.000021311 -0.000057253 9 1 -0.000159543 0.000021620 -0.000057143 10 1 -0.000437695 0.000016142 0.000267535 11 1 0.000018290 0.000004118 -0.000003090 12 1 0.000018300 -0.000004111 -0.000003147 13 1 -0.000023197 0.000006247 0.000162135 14 1 -0.000023257 -0.000006446 0.000162224 15 6 0.001533664 -0.000000441 -0.000952357 16 6 0.003264592 -0.000013581 -0.002570880 17 6 0.003262899 0.000011279 -0.002568966 18 6 0.001533575 -0.000000355 -0.000952050 19 8 0.000733825 -0.000000060 -0.000075928 20 1 0.000316026 -0.000003195 -0.000257061 21 1 0.000315627 0.000002946 -0.000256656 22 8 0.000792803 0.000046465 -0.000128613 23 8 0.000788648 -0.000046919 -0.000125072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264592 RMS 0.001095141 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 = 5.30609 # 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 -1.746002 1.408398 0.334239 2 6 0 -1.116241 0.760143 1.509809 3 6 0 -1.117523 -0.761763 1.508846 4 6 0 -1.747844 -1.407476 0.332179 5 6 0 -2.372982 -0.722400 -0.640291 6 6 0 -2.372089 0.725561 -0.639194 7 1 0 -1.698470 2.509218 0.323878 8 1 0 -0.056803 1.130881 1.606106 9 1 0 -0.058758 -1.134393 1.605186 10 1 0 -1.701666 -2.508336 0.320166 11 1 0 -2.880018 -1.229944 -1.474338 12 1 0 -2.878602 1.234993 -1.472408 13 1 0 -1.657505 1.124818 2.427466 14 1 0 -1.659852 -1.126696 2.425775 15 6 0 1.468299 1.136919 -0.297896 16 6 0 0.503924 0.675688 -1.343973 17 6 0 0.503354 -0.675181 -1.344213 18 6 0 1.467269 -1.137598 -0.298234 19 8 0 2.033502 -0.000691 0.315233 20 1 0 -0.070753 1.379633 -1.946645 21 1 0 -0.071904 -1.378430 -1.947146 22 8 0 1.832854 -2.223746 0.112865 23 8 0 1.834956 2.222608 0.113454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482834 0.000000 3 C 2.546426 1.521907 0.000000 4 C 2.815875 2.546430 1.482834 0.000000 5 C 2.425513 2.898321 2.489281 1.343810 0.000000 6 C 1.343810 2.489290 2.898301 2.425509 1.447962 7 H 1.101895 2.191960 3.527175 3.917014 3.439178 8 H 2.132616 1.126556 2.171793 3.305414 3.720972 9 H 3.305736 2.171782 1.126551 2.132636 3.250776 10 H 3.917010 3.527170 2.191962 1.101894 2.136050 11 H 3.393787 3.997060 3.496422 2.139354 1.100145 12 H 2.139352 3.496429 3.997037 3.393786 2.186197 13 H 2.114202 1.126077 2.166710 3.287994 3.651748 14 H 3.287650 2.166719 1.126080 2.114173 3.173763 15 C 3.287100 3.176414 3.681818 4.149038 4.281325 16 C 2.900935 3.282703 3.582447 3.495642 3.275119 17 C 3.495441 3.581715 3.282481 2.900764 2.961594 18 C 4.148160 3.680349 3.176152 3.287432 3.877747 19 O 4.033676 3.453514 3.454402 4.034589 4.566289 20 H 2.830145 3.663863 4.197824 3.971606 3.380143 21 H 3.971615 4.196983 3.662987 2.829300 2.726390 22 O 5.103890 4.421789 3.576435 3.679103 4.528835 23 O 3.678987 3.577454 4.423880 5.105077 5.191142 6 7 8 9 10 6 C 0.000000 7 H 2.136048 0.000000 8 H 3.250570 2.497798 0.000000 9 H 3.721314 4.195988 2.265275 0.000000 10 H 3.439176 5.017556 4.195606 2.497627 0.000000 11 H 2.186197 4.314043 4.799288 4.177572 2.498608 12 H 1.100145 2.498601 4.177396 4.799698 4.314048 13 H 3.174026 2.518596 1.799143 2.887244 4.200294 14 H 3.651325 4.199921 2.887608 1.799147 2.518783 15 C 3.877406 3.506883 2.439508 3.333540 4.870170 16 C 2.961529 3.315735 3.037199 3.505787 4.215684 17 C 3.275256 4.215561 3.504286 3.037400 3.315527 18 C 4.281156 4.869107 3.330962 2.439626 3.507633 19 O 4.565918 4.497480 2.704844 2.706808 4.498865 20 H 2.726424 3.013420 3.561476 4.351549 4.786921 21 H 3.380587 4.787178 4.349996 3.560729 3.012227 22 O 5.190911 5.908954 4.129661 2.644222 3.552013 23 O 4.528450 3.551271 2.645493 4.132902 5.910351 11 12 13 14 15 11 H 0.000000 12 H 2.464938 0.000000 13 H 4.718423 4.088060 0.000000 14 H 4.087829 4.717918 2.251516 0.000000 15 C 5.088606 4.503848 4.147095 4.725217 0.000000 16 C 3.885806 3.430860 4.370040 4.705477 1.495670 17 C 3.431020 3.886235 4.704771 4.369913 2.304258 18 C 4.504515 5.088661 4.723578 4.147196 2.274518 19 O 5.371806 5.371344 4.399071 4.400357 1.410510 20 H 3.863281 2.851288 4.659997 5.284410 2.268472 21 H 2.851508 3.864312 5.283712 4.659119 3.379235 22 O 5.071294 6.055889 5.362171 4.330367 3.405246 23 O 6.055756 5.070303 4.330945 5.364546 1.217525 16 17 18 19 20 16 C 0.000000 17 C 1.350869 0.000000 18 C 2.304259 1.495672 0.000000 19 O 2.355857 2.355855 1.410504 0.000000 20 H 1.090416 2.216932 3.379235 3.383678 0.000000 21 H 2.216933 1.090416 2.268472 3.383675 2.758063 22 O 3.506444 2.507728 1.217527 2.241247 4.566142 23 O 2.507729 3.506443 3.405241 2.241248 2.930246 21 22 23 21 H 0.000000 22 O 2.930240 0.000000 23 O 4.566143 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): 1.1471664 0.7873956 0.6324847 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6037868635 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.845443759988E-01 A.U. after 12 cycles Convg = 0.2990D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.80D-03 Max=4.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.08D-04 Max=7.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.77D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=1.94D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.03D-06 Max=5.78D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.12D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.34D-07 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.55D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002856464 0.000078681 0.001714498 2 6 -0.001886888 0.000009473 0.001173880 3 6 -0.001886813 -0.000008394 0.001174145 4 6 -0.002856277 -0.000077028 0.001714194 5 6 -0.000612171 -0.000030015 0.000455193 6 6 -0.000612311 0.000030662 0.000455136 7 1 -0.000388575 -0.000016457 0.000234968 8 1 -0.000154040 -0.000018686 -0.000040030 9 1 -0.000153923 0.000018963 -0.000039929 10 1 -0.000388524 0.000016632 0.000234947 11 1 0.000005795 0.000003591 0.000004585 12 1 0.000005776 -0.000003578 0.000004551 13 1 -0.000036897 0.000005973 0.000146068 14 1 -0.000036956 -0.000006133 0.000146138 15 6 0.001427205 -0.000001176 -0.000872528 16 6 0.003075301 -0.000009229 -0.002387023 17 6 0.003073840 0.000007091 -0.002385416 18 6 0.001427132 0.000000413 -0.000872295 19 8 0.000689268 -0.000000076 -0.000074146 20 1 0.000310663 -0.000002990 -0.000248446 21 1 0.000310316 0.000002748 -0.000248117 22 8 0.000774115 0.000044664 -0.000146702 23 8 0.000770426 -0.000045130 -0.000143671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075301 RMS 0.001019281 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.57142 # 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 -1.758714 1.408716 0.341992 2 6 0 -1.124882 0.760139 1.515109 3 6 0 -1.126163 -0.761754 1.514147 4 6 0 -1.760555 -1.407786 0.339929 5 6 0 -2.376074 -0.722455 -0.638218 6 6 0 -2.375182 0.725620 -0.637121 7 1 0 -1.718753 2.509861 0.336246 8 1 0 -0.064356 1.130130 1.604240 9 1 0 -0.066305 -1.133629 1.603326 10 1 0 -1.721947 -2.508969 0.332531 11 1 0 -2.880213 -1.229817 -1.474123 12 1 0 -2.878799 1.234867 -1.472194 13 1 0 -1.660296 1.125340 2.435805 14 1 0 -1.662647 -1.127226 2.434117 15 6 0 1.474757 1.136888 -0.301793 16 6 0 0.517916 0.675577 -1.354870 17 6 0 0.517340 -0.675080 -1.355103 18 6 0 1.473727 -1.137572 -0.302130 19 8 0 2.035881 -0.000691 0.315049 20 1 0 -0.054021 1.379487 -1.960193 21 1 0 -0.055190 -1.378295 -1.960675 22 8 0 1.835558 -2.223649 0.112352 23 8 0 1.837648 2.222510 0.112952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482768 0.000000 3 C 2.546568 1.521893 0.000000 4 C 2.816503 2.546572 1.482767 0.000000 5 C 2.425661 2.898341 2.489276 1.343620 0.000000 6 C 1.343620 2.489284 2.898324 2.425658 1.448076 7 H 1.101885 2.191787 3.527333 3.917872 3.439407 8 H 2.131133 1.126744 2.171353 3.304026 3.715471 9 H 3.304350 2.171341 1.126740 2.131153 3.244782 10 H 3.917869 3.527328 2.191789 1.101884 2.135853 11 H 3.393801 3.997077 3.496503 2.139181 1.100141 12 H 2.139179 3.496509 3.997057 3.393800 2.186175 13 H 2.115193 1.125931 2.166997 3.289298 3.657363 14 H 3.288954 2.167005 1.125934 2.115164 3.179946 15 C 3.308124 3.193932 3.696927 4.165864 4.289433 16 C 2.932555 3.307978 3.605576 3.521957 3.292911 17 C 3.521755 3.604839 3.307751 2.932371 2.981277 18 C 4.164991 3.695461 3.193671 3.308450 3.886675 19 O 4.047975 3.465462 3.466349 4.048884 4.571105 20 H 2.864766 3.688910 4.219649 3.996463 3.399663 21 H 3.996461 4.218793 3.688021 2.863899 2.750549 22 O 5.115232 4.431132 3.588031 3.694517 4.533738 23 O 3.694393 3.589033 4.433210 5.116408 5.195433 6 7 8 9 10 6 C 0.000000 7 H 2.135851 0.000000 8 H 3.244571 2.499699 0.000000 9 H 3.715820 4.196557 2.263759 0.000000 10 H 3.439405 5.018833 4.196176 2.499526 0.000000 11 H 2.186175 4.314119 4.793195 4.171094 2.498362 12 H 1.100141 2.498355 4.170912 4.793612 4.314122 13 H 3.180206 2.515644 1.799597 2.887347 4.199496 14 H 3.656945 4.199120 2.887713 1.799601 2.515829 15 C 3.886337 3.534212 2.449873 3.340599 4.890149 16 C 2.981222 3.350696 3.049917 3.516456 4.243305 17 C 3.293044 4.243185 3.514949 3.050117 3.350472 18 C 4.289266 4.889092 3.338026 2.449995 3.534948 19 O 4.570736 4.516702 2.711414 2.713373 4.518079 20 H 2.750609 3.053311 3.573159 4.360570 4.812344 21 H 3.400091 4.812593 4.359002 3.572406 3.052097 22 O 5.195212 5.923629 4.133187 2.651081 3.575714 23 O 4.533346 3.574971 2.652330 4.136414 5.925017 11 12 13 14 15 11 H 0.000000 12 H 2.464685 0.000000 13 H 4.724670 4.095022 0.000000 14 H 4.094793 4.724169 2.252568 0.000000 15 C 5.093272 4.509201 4.162107 4.738641 0.000000 16 C 3.897696 3.444452 4.395010 4.728782 1.495769 17 C 3.444600 3.898124 4.728065 4.394880 2.304200 18 C 4.509865 5.093329 4.736999 4.162211 2.274460 19 O 5.374000 5.373539 4.407638 4.408927 1.410476 20 H 3.877125 2.870266 4.687164 5.308601 2.268547 21 H 2.870459 3.878144 5.307880 4.686272 3.379168 22 O 5.073767 6.057829 5.369838 4.339375 3.405130 23 O 6.057688 5.072771 4.339936 5.372206 1.217488 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 2.355883 2.355881 1.410469 0.000000 20 H 1.090421 2.216717 3.379168 3.383683 0.000000 21 H 2.216718 1.090421 2.268547 3.383680 2.757783 22 O 3.506342 2.507826 1.217490 2.241151 4.566021 23 O 2.507827 3.506340 3.405125 2.241152 2.930363 21 22 23 21 H 0.000000 22 O 2.930357 0.000000 23 O 4.566022 4.446160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443086 0.7816591 0.6296274 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0235790547 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852063856336E-01 A.U. after 12 cycles Convg = 0.2821D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=3.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.74D-03 Max=4.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.96D-04 Max=7.90D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.11D-06 Max=5.91D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.02D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.33D-07 Max=1.22D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-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 -0.002593609 0.000055925 0.001544097 2 6 -0.001787459 0.000008034 0.001096302 3 6 -0.001787388 -0.000006996 0.001096521 4 6 -0.002593282 -0.000054401 0.001543768 5 6 -0.000675013 -0.000023989 0.000483232 6 6 -0.000675282 0.000024629 0.000483270 7 1 -0.000343871 -0.000015838 0.000205754 8 1 -0.000147221 -0.000016233 -0.000025657 9 1 -0.000147119 0.000016481 -0.000025562 10 1 -0.000343802 0.000015995 0.000205726 11 1 -0.000006670 0.000003102 0.000011652 12 1 -0.000006715 -0.000003084 0.000011637 13 1 -0.000047246 0.000005584 0.000131475 14 1 -0.000047304 -0.000005711 0.000131529 15 6 0.001329205 -0.000001957 -0.000800209 16 6 0.002905084 -0.000005658 -0.002223116 17 6 0.002903842 0.000003669 -0.002221788 18 6 0.001329152 0.000001229 -0.000800045 19 8 0.000633771 -0.000000084 -0.000059218 20 1 0.000304493 -0.000003072 -0.000238776 21 1 0.000304199 0.000002837 -0.000238514 22 8 0.000747731 0.000041976 -0.000157326 23 8 0.000744502 -0.000042438 -0.000154751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905084 RMS 0.000949752 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= -0.0000001481 Current lowest Hessian eigenvalue = 0.0000003228 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 = 5.83676 # 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 -1.771103 1.408959 0.349480 2 6 0 -1.133641 0.760136 1.520412 3 6 0 -1.134922 -0.761746 1.519451 4 6 0 -1.772943 -1.408022 0.347416 5 6 0 -2.379689 -0.722498 -0.635841 6 6 0 -2.378799 0.725666 -0.634744 7 1 0 -1.738008 2.510333 0.347868 8 1 0 -0.072152 1.129428 1.602991 9 1 0 -0.074097 -1.132914 1.602082 10 1 0 -1.741200 -2.509432 0.344148 11 1 0 -2.881143 -1.229700 -1.473451 12 1 0 -2.879732 1.234751 -1.471522 13 1 0 -1.663749 1.125835 2.443810 14 1 0 -1.666103 -1.127727 2.442124 15 6 0 1.481222 1.136857 -0.305625 16 6 0 0.532122 0.675477 -1.365785 17 6 0 0.531540 -0.674990 -1.366012 18 6 0 1.480192 -1.137544 -0.305961 19 8 0 2.038211 -0.000691 0.314930 20 1 0 -0.036482 1.379385 -1.974246 21 1 0 -0.037666 -1.378205 -1.974713 22 8 0 1.838348 -2.223554 0.111774 23 8 0 1.840426 2.222413 0.112382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482704 0.000000 3 C 2.546668 1.521883 0.000000 4 C 2.816982 2.546672 1.482704 0.000000 5 C 2.425766 2.898322 2.489231 1.343458 0.000000 6 C 1.343458 2.489238 2.898307 2.425763 1.448164 7 H 1.101873 2.191645 3.527438 3.918511 3.439569 8 H 2.129756 1.126922 2.170943 3.302697 3.710354 9 H 3.303023 2.170932 1.126918 2.129777 3.239213 10 H 3.918508 3.527435 2.191647 1.101872 2.135692 11 H 3.393786 3.997052 3.496531 2.139033 1.100136 12 H 2.139031 3.496536 3.997034 3.393784 2.186145 13 H 2.116106 1.125795 2.167270 3.290475 3.662398 14 H 3.290130 2.167279 1.125798 2.116077 3.185481 15 C 3.328787 3.211516 3.712115 4.182398 4.298008 16 C 2.963946 3.333476 3.628943 3.548147 3.311464 17 C 3.547946 3.628203 3.333244 2.963749 3.001776 18 C 4.181531 3.710653 3.211257 3.329105 3.896122 19 O 4.061918 3.477454 3.478339 4.062822 4.576332 20 H 2.899912 3.714816 4.242279 4.021821 3.420505 21 H 4.021810 4.241410 3.713916 2.899026 2.776257 22 O 5.126381 4.440651 3.599829 3.709722 4.539155 23 O 3.709592 3.600816 4.442717 5.127546 5.200165 6 7 8 9 10 6 C 0.000000 7 H 2.135691 0.000000 8 H 3.238997 2.501461 0.000000 9 H 3.710709 4.197012 2.262343 0.000000 10 H 3.439567 5.019768 4.196630 2.501286 0.000000 11 H 2.186145 4.314140 4.787526 4.165066 2.498170 12 H 1.100136 2.498164 4.164880 4.787951 4.314142 13 H 3.185739 2.513031 1.800047 2.887464 4.198779 14 H 3.661983 4.198400 2.887832 1.800051 2.513215 15 C 3.895787 3.560468 2.460862 3.348167 4.909341 16 C 3.001733 3.384789 3.063470 3.527891 4.270305 17 C 3.311595 4.270189 3.526378 3.063669 3.384549 18 C 4.297844 4.908290 3.345599 2.460988 3.561191 19 O 4.575965 4.534993 2.718438 2.720392 4.536362 20 H 2.776340 3.092968 3.586136 4.370719 4.837759 21 H 3.420920 4.838003 4.369139 3.585381 3.091734 22 O 5.199953 5.937655 4.137176 2.658563 3.598456 23 O 4.538757 3.597714 2.659790 4.140389 5.939033 11 12 13 14 15 11 H 0.000000 12 H 2.464452 0.000000 13 H 4.730278 4.101257 0.000000 14 H 4.101030 4.729781 2.253563 0.000000 15 C 5.098493 4.515177 4.177362 4.752275 0.000000 16 C 3.910456 3.459005 4.420145 4.752253 1.495861 17 C 3.459140 3.910885 4.751527 4.420012 2.304149 18 C 4.515835 5.098554 4.750630 4.177468 2.274401 19 O 5.376691 5.376234 4.416526 4.417817 1.410440 20 H 3.892327 2.890972 4.715030 5.333442 2.268599 21 H 2.891138 3.893338 5.332701 4.714127 3.379113 22 O 5.076837 6.060279 5.377869 4.348856 3.405014 23 O 6.060129 5.075837 4.349400 5.380231 1.217452 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 2.355909 2.355907 1.410434 0.000000 20 H 1.090423 2.216541 3.379113 3.383680 0.000000 21 H 2.216542 1.090423 2.268600 3.383677 2.757590 22 O 3.506249 2.507917 1.217454 2.241057 4.565921 23 O 2.507917 3.506248 3.405009 2.241057 2.930444 21 22 23 21 H 0.000000 22 O 2.930438 0.000000 23 O 4.565922 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): 1.1415341 0.7759048 0.6267189 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4418181086 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.858230655001E-01 A.U. after 12 cycles Convg = 0.2755D-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 -0.002353183 0.000038989 0.001390081 2 6 -0.001682139 0.000006727 0.001017894 3 6 -0.001682075 -0.000005736 0.001018079 4 6 -0.002352746 -0.000037591 0.001389733 5 6 -0.000735252 -0.000018517 0.000506773 6 6 -0.000735618 0.000019151 0.000506883 7 1 -0.000303449 -0.000014439 0.000179731 8 1 -0.000139531 -0.000013966 -0.000013947 9 1 -0.000139443 0.000014185 -0.000013857 10 1 -0.000303365 0.000014577 0.000179696 11 1 -0.000018919 0.000002648 0.000018098 12 1 -0.000018984 -0.000002625 0.000018098 13 1 -0.000054601 0.000005107 0.000118212 14 1 -0.000054660 -0.000005205 0.000118254 15 6 0.001238792 -0.000002744 -0.000734550 16 6 0.002751867 -0.000002679 -0.002076544 17 6 0.002750830 0.000000826 -0.002075468 18 6 0.001238762 0.000002055 -0.000734446 19 8 0.000570261 -0.000000086 -0.000035173 20 1 0.000297770 -0.000003414 -0.000228475 21 1 0.000297524 0.000003187 -0.000228270 22 8 0.000715470 0.000038878 -0.000161487 23 8 0.000712690 -0.000039329 -0.000159315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751867 RMS 0.000886136 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 = 6.10209 # 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 -1.783154 1.409140 0.356695 2 6 0 -1.142447 0.760134 1.525677 3 6 0 -1.143728 -0.761739 1.524717 4 6 0 -1.784990 -1.408196 0.354629 5 6 0 -2.383865 -0.722530 -0.633156 6 6 0 -2.382977 0.725701 -0.632058 7 1 0 -1.756211 2.510667 0.358742 8 1 0 -0.080113 1.128780 1.602301 9 1 0 -0.082052 -1.132254 1.601398 10 1 0 -1.759398 -2.509757 0.355018 11 1 0 -2.882887 -1.229591 -1.472293 12 1 0 -2.881481 1.234645 -1.470364 13 1 0 -1.667767 1.126294 2.451474 14 1 0 -1.670126 -1.128192 2.449789 15 6 0 1.487687 1.136824 -0.309390 16 6 0 0.546559 0.675388 -1.376729 17 6 0 0.545972 -0.674911 -1.376951 18 6 0 1.486657 -1.137515 -0.309725 19 8 0 2.040442 -0.000692 0.314916 20 1 0 -0.018170 1.379324 -1.988755 21 1 0 -0.019367 -1.378156 -1.989208 22 8 0 1.841196 -2.223462 0.111148 23 8 0 1.843264 2.222320 0.111765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482643 0.000000 3 C 2.546734 1.521874 0.000000 4 C 2.817337 2.546738 1.482643 0.000000 5 C 2.425835 2.898270 2.489155 1.343320 0.000000 6 C 1.343320 2.489161 2.898258 2.425832 1.448232 7 H 1.101859 2.191531 3.527503 3.918971 3.439676 8 H 2.128493 1.127087 2.170566 3.301446 3.705657 9 H 3.301774 2.170554 1.127083 2.128514 3.234107 10 H 3.918969 3.527501 2.191532 1.101858 2.135562 11 H 3.393746 3.996994 3.496517 2.138907 1.100130 12 H 2.138905 3.496521 3.996979 3.393744 2.186109 13 H 2.116935 1.125670 2.167525 3.291526 3.666863 14 H 3.291180 2.167534 1.125673 2.116906 3.190381 15 C 3.349063 3.229082 3.727308 4.198626 4.307079 16 C 2.995114 3.359149 3.652505 3.574219 3.330835 17 C 3.574020 3.651761 3.358913 2.994905 3.023151 18 C 4.197765 3.725851 3.228824 3.349374 3.906118 19 O 4.075445 3.489353 3.490236 4.076343 4.581963 20 H 2.935506 3.741474 4.265620 4.047638 3.442667 21 H 4.047619 4.264741 3.740565 2.934604 2.803493 22 O 5.137314 4.450266 3.611728 3.724670 4.545099 23 O 3.724535 3.612701 4.452321 5.138469 5.205350 6 7 8 9 10 6 C 0.000000 7 H 2.135561 0.000000 8 H 3.233886 2.503070 0.000000 9 H 3.706019 4.197366 2.261036 0.000000 10 H 3.439674 5.020426 4.196983 2.502892 0.000000 11 H 2.186109 4.314119 4.782321 4.159534 2.498022 12 H 1.100130 2.498017 4.159344 4.782754 4.314120 13 H 3.190638 2.510744 1.800485 2.887587 4.198141 14 H 3.666450 4.197759 2.887958 1.800489 2.510927 15 C 3.905787 3.585627 2.472371 3.356174 4.927733 16 C 3.023119 3.418019 3.077808 3.540051 4.296688 17 C 3.330964 4.296578 3.538534 3.078009 3.417763 18 C 4.306918 4.926690 3.353611 2.472502 3.586336 19 O 4.581598 4.552298 2.725770 2.727719 4.553658 20 H 2.803598 3.132326 3.600318 4.381929 4.863137 21 H 3.443069 4.863378 4.380338 3.599562 3.131074 22 O 5.205148 5.951019 4.141557 2.666545 3.620182 23 O 4.544696 3.619443 2.667753 4.144758 5.952386 11 12 13 14 15 11 H 0.000000 12 H 2.464238 0.000000 13 H 4.735257 4.106781 0.000000 14 H 4.106555 4.734762 2.254488 0.000000 15 C 5.104330 4.521842 4.192775 4.766041 0.000000 16 C 3.924179 3.474621 4.445412 4.775859 1.495947 17 C 3.474742 3.924610 4.775124 4.445277 2.304104 18 C 4.522495 5.104396 4.764393 4.192884 2.274340 19 O 5.379914 5.379461 4.425583 4.426878 1.410403 20 H 3.908936 2.913454 4.743504 5.358849 2.268629 21 H 2.913593 3.909939 5.358092 4.742592 3.379072 22 O 5.080554 6.063280 5.386169 4.358697 3.404900 23 O 6.063121 5.079552 4.359226 5.388524 1.217418 16 17 18 19 20 16 C 0.000000 17 C 1.350299 0.000000 18 C 2.304105 1.495949 0.000000 19 O 2.355935 2.355934 1.410398 0.000000 20 H 1.090422 2.216403 3.379072 3.383670 0.000000 21 H 2.216404 1.090422 2.268630 3.383668 2.757480 22 O 3.506165 2.507998 1.217420 2.240966 4.565841 23 O 2.507999 3.506164 3.404896 2.240966 2.930489 21 22 23 21 H 0.000000 22 O 2.930484 0.000000 23 O 4.565842 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): 1.1388433 0.7701473 0.6237659 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8597248124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.863984991898E-01 A.U. after 12 cycles Convg = 0.2567D-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=1.48D-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 -0.002134589 0.000026719 0.001251609 2 6 -0.001573292 0.000005576 0.000939763 3 6 -0.001573242 -0.000004636 0.000939923 4 6 -0.002134068 -0.000025443 0.001251249 5 6 -0.000791603 -0.000013631 0.000525960 6 6 -0.000792043 0.000014260 0.000526122 7 1 -0.000267185 -0.000012571 0.000156734 8 1 -0.000131259 -0.000011901 -0.000004720 9 1 -0.000131183 0.000012094 -0.000004632 10 1 -0.000267090 0.000012693 0.000156694 11 1 -0.000030734 0.000002228 0.000023908 12 1 -0.000030813 -0.000002200 0.000023920 13 1 -0.000059301 0.000004568 0.000106178 14 1 -0.000059362 -0.000004642 0.000106210 15 6 0.001155309 -0.000003497 -0.000674923 16 6 0.002613934 -0.000000174 -0.001945177 17 6 0.002613085 -0.000001559 -0.001944324 18 6 0.001155300 0.000002847 -0.000674872 19 8 0.000501487 -0.000000083 -0.000005411 20 1 0.000290720 -0.000003979 -0.000217873 21 1 0.000290519 0.000003761 -0.000217718 22 8 0.000678884 0.000035718 -0.000160218 23 8 0.000676526 -0.000036150 -0.000158402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613934 RMS 0.000828140 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 = 6.36742 # 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 -1.794853 1.409271 0.363632 2 6 0 -1.151230 0.760134 1.530865 3 6 0 -1.152511 -0.761733 1.529906 4 6 0 -1.796686 -1.408321 0.361564 5 6 0 -2.388628 -0.722553 -0.630161 6 6 0 -2.387743 0.725728 -0.629062 7 1 0 -1.773354 2.510892 0.368878 8 1 0 -0.088157 1.128190 1.602101 9 1 0 -0.090093 -1.131652 1.601203 10 1 0 -1.776535 -2.509973 0.365149 11 1 0 -2.885513 -1.229492 -1.470630 12 1 0 -2.884112 1.234548 -1.468699 13 1 0 -1.672245 1.126715 2.458788 14 1 0 -1.674608 -1.128616 2.457105 15 6 0 1.494143 1.136791 -0.313084 16 6 0 0.561239 0.675308 -1.387712 17 6 0 0.560648 -0.674840 -1.387929 18 6 0 1.493113 -1.137487 -0.313419 19 8 0 2.042527 -0.000692 0.315043 20 1 0 0.000881 1.379302 -2.003670 21 1 0 -0.000327 -1.378146 -2.004112 22 8 0 1.844076 -2.223376 0.110494 23 8 0 1.846135 2.222232 0.111119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482586 0.000000 3 C 2.546774 1.521867 0.000000 4 C 2.817594 2.546777 1.482586 0.000000 5 C 2.425874 2.898196 2.489058 1.343202 0.000000 6 C 1.343202 2.489062 2.898186 2.425872 1.448281 7 H 1.101843 2.191439 3.527535 3.919289 3.439739 8 H 2.127351 1.127238 2.170223 3.300286 3.701405 9 H 3.300618 2.170210 1.127233 2.127372 3.229491 10 H 3.919288 3.527534 2.191440 1.101842 2.135456 11 H 3.393690 3.996913 3.496472 2.138799 1.100123 12 H 2.138798 3.496475 3.996901 3.393688 2.186068 13 H 2.117675 1.125557 2.167759 3.292452 3.670776 14 H 3.292105 2.167769 1.125561 2.117647 3.194670 15 C 3.368929 3.246539 3.742429 4.214535 4.316666 16 C 3.026066 3.384942 3.676209 3.600179 3.351061 17 C 3.599982 3.675464 3.384704 3.025846 3.045442 18 C 4.213680 3.740976 3.246284 3.369233 3.916683 19 O 4.088501 3.501023 3.501905 4.089394 4.587987 20 H 2.971478 3.768775 4.289580 4.073871 3.466132 21 H 4.073847 4.288692 3.767861 2.970562 2.832229 22 O 5.148010 4.459893 3.623625 3.739318 4.551573 23 O 3.739179 3.624584 4.461937 5.149154 5.210995 6 7 8 9 10 6 C 0.000000 7 H 2.135455 0.000000 8 H 3.229266 2.504514 0.000000 9 H 3.701775 4.197632 2.259842 0.000000 10 H 3.439737 5.020868 4.197249 2.504334 0.000000 11 H 2.186069 4.314065 4.777608 4.154529 2.497909 12 H 1.100123 2.497905 4.154334 4.778049 4.314066 13 H 3.194925 2.508764 1.800903 2.887711 4.197582 14 H 3.670365 4.197197 2.888084 1.800907 2.508947 15 C 3.916357 3.609676 2.484286 3.364540 4.945324 16 C 3.045420 3.450406 3.092862 3.552879 4.322467 17 C 3.351190 4.322363 3.551358 3.093065 3.450134 18 C 4.316508 4.944290 3.361982 2.484422 3.610370 19 O 4.587625 4.568577 2.733259 2.735205 4.569927 20 H 2.832354 3.171339 3.615601 4.394118 4.888453 21 H 3.466526 4.888693 4.392517 3.614847 3.170071 22 O 5.210801 5.963712 4.146252 2.674899 3.640853 23 O 4.551166 3.640119 2.676087 4.149442 5.965068 11 12 13 14 15 11 H 0.000000 12 H 2.464040 0.000000 13 H 4.739626 4.111619 0.000000 14 H 4.111395 4.739133 2.255333 0.000000 15 C 5.110831 4.529252 4.208252 4.779853 0.000000 16 C 3.938939 3.491383 4.470770 4.799559 1.496028 17 C 3.491490 3.939373 4.798817 4.470634 2.304064 18 C 4.529898 5.110902 4.778204 4.208365 2.274278 19 O 5.383693 5.383245 4.434661 4.435959 1.410367 20 H 3.926984 2.937743 4.772493 5.384740 2.268639 21 H 2.937856 3.927983 5.383968 4.771576 3.379042 22 O 5.084956 6.066865 5.394637 4.368777 3.404790 23 O 6.066698 5.083954 4.369292 5.396987 1.217386 16 17 18 19 20 16 C 0.000000 17 C 1.350148 0.000000 18 C 2.304065 1.496030 0.000000 19 O 2.355963 2.355961 1.410362 0.000000 20 H 1.090419 2.216297 3.379042 3.383656 0.000000 21 H 2.216298 1.090419 2.268640 3.383654 2.757448 22 O 3.506089 2.508072 1.217388 2.240881 4.565780 23 O 2.508072 3.506088 3.404786 2.240881 2.930499 21 22 23 21 H 0.000000 22 O 2.930495 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): 1.1362365 0.7644019 0.6207765 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2786421941 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869365613894E-01 A.U. after 11 cycles Convg = 0.9970D-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 -0.001937283 0.000018082 0.001127857 2 6 -0.001463141 0.000004592 0.000862982 3 6 -0.001463104 -0.000003705 0.000863127 4 6 -0.001936699 -0.000016918 0.001127490 5 6 -0.000842869 -0.000009373 0.000541017 6 6 -0.000843355 0.000009998 0.000541217 7 1 -0.000234955 -0.000010503 0.000136591 8 1 -0.000122662 -0.000010052 0.000002217 9 1 -0.000122597 0.000010222 0.000002304 10 1 -0.000234857 0.000010610 0.000136547 11 1 -0.000041891 0.000001843 0.000029084 12 1 -0.000041978 -0.000001811 0.000029104 13 1 -0.000061677 0.000003996 0.000095296 14 1 -0.000061741 -0.000004051 0.000095320 15 6 0.001078278 -0.000004207 -0.000620854 16 6 0.002489791 0.000001957 -0.001827207 17 6 0.002489116 -0.000003585 -0.001826550 18 6 0.001078279 0.000003593 -0.000620849 19 8 0.000429890 -0.000000072 0.000027235 20 1 0.000283525 -0.000004725 -0.000207229 21 1 0.000283365 0.000004514 -0.000207114 22 8 0.000639268 0.000032725 -0.000154549 23 8 0.000637296 -0.000033134 -0.000153035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489791 RMS 0.000775514 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 = 6.63275 # 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 -1.806195 1.409364 0.370291 2 6 0 -1.159922 0.760133 1.535937 3 6 0 -1.161202 -0.761727 1.534979 4 6 0 -1.808025 -1.408407 0.368221 5 6 0 -2.393992 -0.722568 -0.626860 6 6 0 -2.393110 0.725747 -0.625760 7 1 0 -1.789446 2.511034 0.378299 8 1 0 -0.096207 1.127657 1.602308 9 1 0 -0.098139 -1.131108 1.601417 10 1 0 -1.792621 -2.510107 0.374565 11 1 0 -2.889070 -1.229399 -1.468451 12 1 0 -2.887676 1.234458 -1.466518 13 1 0 -1.677067 1.127092 2.465753 14 1 0 -1.679435 -1.128996 2.464070 15 6 0 1.500580 1.136758 -0.316705 16 6 0 0.576171 0.675235 -1.398737 17 6 0 0.575576 -0.674777 -1.398951 18 6 0 1.499551 -1.137458 -0.317040 19 8 0 2.044423 -0.000693 0.315338 20 1 0 0.020632 1.379313 -2.018941 21 1 0 0.019414 -1.378170 -2.019375 22 8 0 1.846960 -2.223297 0.109832 23 8 0 1.849011 2.222151 0.110463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.546793 1.521861 0.000000 4 C 2.817773 2.546796 1.482532 0.000000 5 C 2.425891 2.898107 2.488947 1.343101 0.000000 6 C 1.343101 2.488950 2.898098 2.425889 1.448315 7 H 1.101826 2.191365 3.527544 3.919499 3.439768 8 H 2.126331 1.127372 2.169912 3.299229 3.697612 9 H 3.299564 2.169899 1.127368 2.126353 3.225378 10 H 3.919497 3.527544 2.191366 1.101826 2.135368 11 H 3.393621 3.996816 3.496404 2.138707 1.100116 12 H 2.138705 3.496406 3.996805 3.393619 2.186023 13 H 2.118328 1.125457 2.167970 3.293257 3.674163 14 H 3.292909 2.167980 1.125461 2.118299 3.198378 15 C 3.388369 3.263802 3.757401 4.230113 4.326775 16 C 3.056808 3.410797 3.700002 3.626030 3.372167 17 C 3.625837 3.699255 3.410557 3.056576 3.068671 18 C 4.229265 3.755951 3.263549 3.388665 3.927823 19 O 4.101042 3.512342 3.513222 4.101928 4.594384 20 H 3.007762 3.796611 4.314063 4.100477 3.490874 21 H 4.100451 4.313168 3.795693 3.006835 2.862418 22 O 5.158450 4.469449 3.635418 3.753628 4.558571 23 O 3.753487 3.636365 4.471483 5.159584 5.217096 6 7 8 9 10 6 C 0.000000 7 H 2.135368 0.000000 8 H 3.225148 2.505791 0.000000 9 H 3.697988 4.197825 2.258766 0.000000 10 H 3.439766 5.021144 4.197440 2.505608 0.000000 11 H 2.186024 4.313989 4.773401 4.150066 2.497823 12 H 1.100116 2.497820 4.149867 4.773850 4.313989 13 H 3.198632 2.507068 1.801293 2.887829 4.197098 14 H 3.673752 4.196709 2.888205 1.801297 2.507251 15 C 3.927502 3.632622 2.496482 3.373175 4.962122 16 C 3.068660 3.481976 3.108544 3.566299 4.347664 17 C 3.372297 4.347567 3.564774 3.108751 3.481688 18 C 4.326621 4.961098 3.370620 2.496624 3.633302 19 O 4.594027 4.583808 2.740759 2.742701 4.585148 20 H 2.862560 3.209975 3.631863 4.407189 4.913690 21 H 3.491260 4.913931 4.405578 3.631114 3.208692 22 O 5.216910 5.975735 4.151177 2.683489 3.660450 23 O 4.558162 3.659721 2.684659 4.154357 5.977082 11 12 13 14 15 11 H 0.000000 12 H 2.463859 0.000000 13 H 4.743412 4.115806 0.000000 14 H 4.115582 4.742919 2.256090 0.000000 15 C 5.118032 4.537445 4.223696 4.793626 0.000000 16 C 3.954793 3.509353 4.496169 4.823306 1.496105 17 C 3.509446 3.955232 4.822558 4.496033 2.304029 18 C 4.538083 5.118109 4.791974 4.223813 2.274216 19 O 5.388041 5.387598 4.443610 4.444912 1.410332 20 H 3.946491 2.963851 4.801904 5.411029 2.268632 21 H 2.963938 3.947486 5.410245 4.800984 3.379024 22 O 5.090068 6.071056 5.403169 4.378971 3.404685 23 O 6.070880 5.089068 4.379472 5.405515 1.217355 16 17 18 19 20 16 C 0.000000 17 C 1.350012 0.000000 18 C 2.304030 1.496106 0.000000 19 O 2.355991 2.355990 1.410327 0.000000 20 H 1.090414 2.216221 3.379024 3.383638 0.000000 21 H 2.216222 1.090414 2.268632 3.383636 2.757483 22 O 3.506019 2.508138 1.217357 2.240802 4.565736 23 O 2.508138 3.506018 3.404681 2.240802 2.930479 21 22 23 21 H 0.000000 22 O 2.930475 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): 1.1337144 0.7586840 0.6177591 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7000129674 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874409199334E-01 A.U. after 11 cycles Convg = 0.9260D-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 -0.001760595 0.000012171 0.001017935 2 6 -0.001353703 0.000003775 0.000788535 3 6 -0.001353685 -0.000002945 0.000788673 4 6 -0.001759973 -0.000011117 0.001017565 5 6 -0.000888006 -0.000005785 0.000552242 6 6 -0.000888521 0.000006410 0.000552465 7 1 -0.000206598 -0.000008449 0.000119103 8 1 -0.000113962 -0.000008424 0.000007073 9 1 -0.000113909 0.000008573 0.000007161 10 1 -0.000206491 0.000008544 0.000119053 11 1 -0.000052166 0.000001499 0.000033628 12 1 -0.000052259 -0.000001463 0.000033656 13 1 -0.000062057 0.000003418 0.000085503 14 1 -0.000062123 -0.000003454 0.000085521 15 6 0.001007245 -0.000004856 -0.000571922 16 6 0.002378054 0.000003786 -0.001721035 17 6 0.002377520 -0.000005318 -0.001720540 18 6 0.001007267 0.000004281 -0.000571953 19 8 0.000357631 -0.000000062 0.000060439 20 1 0.000276319 -0.000005600 -0.000196729 21 1 0.000276194 0.000005397 -0.000196647 22 8 0.000597718 0.000030053 -0.000145489 23 8 0.000596100 -0.000030435 -0.000144240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378054 RMS 0.000727988 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 = 6.89808 # 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 -1.817181 1.409428 0.376675 2 6 0 -1.168457 0.760134 1.540859 3 6 0 -1.169737 -0.761722 1.539902 4 6 0 -1.819006 -1.408464 0.374602 5 6 0 -2.399959 -0.722576 -0.623264 6 6 0 -2.399080 0.725759 -0.622163 7 1 0 -1.804520 2.511116 0.387037 8 1 0 -0.104187 1.127182 1.602830 9 1 0 -0.106116 -1.130623 1.601946 10 1 0 -1.807687 -2.510181 0.383299 11 1 0 -2.893585 -1.229314 -1.465754 12 1 0 -2.892198 1.234376 -1.463818 13 1 0 -1.682113 1.127424 2.472370 14 1 0 -1.684486 -1.129331 2.470687 15 6 0 1.506988 1.136725 -0.320248 16 6 0 0.591356 0.675169 -1.409804 17 6 0 0.590758 -0.674721 -1.410015 18 6 0 1.505959 -1.137429 -0.320583 19 8 0 2.046094 -0.000693 0.315822 20 1 0 0.041041 1.379352 -2.034519 21 1 0 0.039815 -1.378222 -2.034945 22 8 0 1.849821 -2.223224 0.109179 23 8 0 1.851865 2.222077 0.109815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482481 0.000000 3 C 2.546796 1.521856 0.000000 4 C 2.817893 2.546799 1.482481 0.000000 5 C 2.425891 2.898008 2.488828 1.343014 0.000000 6 C 1.343014 2.488831 2.898001 2.425889 1.448336 7 H 1.101810 2.191305 3.527536 3.919626 3.439770 8 H 2.125433 1.127491 2.169635 3.298280 3.694275 9 H 3.298619 2.169622 1.127486 2.125455 3.221766 10 H 3.919625 3.527537 2.191305 1.101809 2.135295 11 H 3.393546 3.996710 3.496322 2.138627 1.100109 12 H 2.138626 3.496323 3.996701 3.393543 2.185976 13 H 2.118893 1.125370 2.168156 3.293948 3.677057 14 H 3.293598 2.168166 1.125373 2.118864 3.201544 15 C 3.407369 3.280784 3.772150 4.245355 4.337401 16 C 3.087343 3.436651 3.723824 3.651777 3.394156 17 C 3.651589 3.723076 3.436410 3.087102 3.092839 18 C 4.244514 3.770704 3.280534 3.407658 3.939531 19 O 4.113032 3.523196 3.524075 4.113912 4.601128 20 H 3.044298 3.824871 4.338970 4.127415 3.516848 21 H 4.127388 4.338071 3.823953 3.043361 2.893995 22 O 5.168618 4.478854 3.647010 3.767569 4.566075 23 O 3.767427 3.647946 4.480880 5.169742 5.223638 6 7 8 9 10 6 C 0.000000 7 H 2.135295 0.000000 8 H 3.221532 2.506902 0.000000 9 H 3.694658 4.197956 2.257806 0.000000 10 H 3.439768 5.021299 4.197568 2.506716 0.000000 11 H 2.185977 4.313898 4.769699 4.146144 2.497757 12 H 1.100109 2.497754 4.145941 4.770156 4.313898 13 H 3.201798 2.505633 1.801652 2.887936 4.196683 14 H 3.676646 4.196291 2.888317 1.801656 2.505816 15 C 3.939215 3.654488 2.508826 3.381982 4.978149 16 C 3.092838 3.512771 3.124749 3.580222 4.372308 17 C 3.394288 4.372220 3.578692 3.124962 3.512467 18 C 4.337251 4.977135 3.379431 2.508974 3.655153 19 O 4.600774 4.597987 2.748127 2.750067 4.599316 20 H 2.894153 3.248218 3.648971 4.421030 4.938836 21 H 3.517229 4.939081 4.419411 3.648230 3.246922 22 O 5.223459 5.987102 4.156244 2.692178 3.678974 23 O 4.565665 3.678253 2.693330 4.159416 5.988437 11 12 13 14 15 11 H 0.000000 12 H 2.463692 0.000000 13 H 4.746652 4.119384 0.000000 14 H 4.119161 4.746158 2.256756 0.000000 15 C 5.125951 4.546441 4.239006 4.807269 0.000000 16 C 3.971776 3.528566 4.521556 4.847049 1.496177 17 C 3.528644 3.972220 4.846295 4.521422 2.303998 18 C 4.547070 5.126035 4.805616 4.239127 2.274155 19 O 5.392954 5.392518 4.452289 4.453594 1.410298 20 H 3.967451 2.991757 4.831643 5.437630 2.268610 21 H 2.991820 3.968445 5.436836 4.830723 3.379015 22 O 5.095897 6.075859 5.411661 4.389152 3.404586 23 O 6.075675 5.094901 4.389639 5.414004 1.217326 16 17 18 19 20 16 C 0.000000 17 C 1.349890 0.000000 18 C 2.303999 1.496179 0.000000 19 O 2.356021 2.356019 1.410293 0.000000 20 H 1.090408 2.216170 3.379016 3.383617 0.000000 21 H 2.216171 1.090408 2.268611 3.383615 2.757574 22 O 3.505955 2.508196 1.217328 2.240730 4.565707 23 O 2.508196 3.505954 3.404582 2.240730 2.930433 21 22 23 21 H 0.000000 22 O 2.930430 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): 1.1312773 0.7530089 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 457.1253304091 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.879150043448E-01 A.U. after 11 cycles Convg = 0.9190D-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 -0.001603550 0.000008224 0.000920819 2 6 -0.001246698 0.000003123 0.000717232 3 6 -0.001246699 -0.000002346 0.000717370 4 6 -0.001602904 -0.000007266 0.000920450 5 6 -0.000926220 -0.000002900 0.000559965 6 6 -0.000926753 0.000003520 0.000560204 7 1 -0.000181905 -0.000006563 0.000104054 8 1 -0.000105347 -0.000007020 0.000010098 9 1 -0.000105302 0.000007150 0.000010188 10 1 -0.000181797 0.000006646 0.000104002 11 1 -0.000061397 0.000001202 0.000037575 12 1 -0.000061492 -0.000001162 0.000037609 13 1 -0.000060777 0.000002853 0.000076732 14 1 -0.000060848 -0.000002877 0.000076746 15 6 0.000941867 -0.000005461 -0.000527775 16 6 0.002277331 0.000005359 -0.001625160 17 6 0.002276914 -0.000006809 -0.001624795 18 6 0.000941896 0.000004923 -0.000527831 19 8 0.000286466 -0.000000051 0.000092389 20 1 0.000269185 -0.000006551 -0.000186497 21 1 0.000269094 0.000006357 -0.000186442 22 8 0.000555122 0.000027767 -0.000133978 23 8 0.000553815 -0.000028119 -0.000132955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277331 RMS 0.000685227 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 = 7.16341 # 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 -1.827817 1.409469 0.382793 2 6 0 -1.176777 0.760134 1.545599 3 6 0 -1.178057 -0.761717 1.544643 4 6 0 -1.829638 -1.408499 0.380717 5 6 0 -2.406517 -0.722579 -0.619387 6 6 0 -2.405642 0.725767 -0.618284 7 1 0 -1.818626 2.511154 0.395138 8 1 0 -0.112029 1.126764 1.603571 9 1 0 -0.113956 -1.130194 1.602695 10 1 0 -1.821785 -2.510211 0.391394 11 1 0 -2.899063 -1.229236 -1.462549 12 1 0 -2.897684 1.234302 -1.460610 13 1 0 -1.687263 1.127712 2.478648 14 1 0 -1.689642 -1.129620 2.476965 15 6 0 1.513353 1.136693 -0.323713 16 6 0 0.606791 0.675109 -1.420907 17 6 0 0.606190 -0.674671 -1.421116 18 6 0 1.512324 -1.137401 -0.324048 19 8 0 2.047508 -0.000693 0.316505 20 1 0 0.062060 1.379413 -2.050352 21 1 0 0.060828 -1.378296 -2.050773 22 8 0 1.852632 -2.223159 0.108551 23 8 0 1.854670 2.222010 0.109192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482433 0.000000 3 C 2.546789 1.521852 0.000000 4 C 2.817969 2.546791 1.482433 0.000000 5 C 2.425878 2.897906 2.488708 1.342938 0.000000 6 C 1.342939 2.488710 2.897900 2.425876 1.448346 7 H 1.101793 2.191256 3.527517 3.919695 3.439753 8 H 2.124653 1.127593 2.169389 3.297440 3.691379 9 H 3.297782 2.169375 1.127588 2.124676 3.218638 10 H 3.919694 3.527518 2.191255 1.101792 2.135233 11 H 3.393467 3.996600 3.496232 2.138559 1.100103 12 H 2.138558 3.496233 3.996592 3.393464 2.185928 13 H 2.119375 1.125295 2.168317 3.294533 3.679500 14 H 3.294180 2.168327 1.125299 2.119346 3.204214 15 C 3.425927 3.297411 3.786608 4.260260 4.348528 16 C 3.117680 3.462441 3.747617 3.677425 3.417014 17 C 3.677243 3.746870 3.462202 3.117429 3.117927 18 C 4.259426 3.785166 3.297164 3.426207 3.951786 19 O 4.124451 3.533489 3.534367 4.125325 4.608183 20 H 3.081027 3.853451 4.364208 4.154644 3.543995 21 H 4.154618 4.363306 3.852534 3.080084 2.926879 22 O 5.178503 4.488035 3.658312 3.781118 4.574055 23 O 3.780978 3.659237 4.490054 5.179619 5.230597 6 7 8 9 10 6 C 0.000000 7 H 2.135233 0.000000 8 H 3.218400 2.507852 0.000000 9 H 3.691769 4.198036 2.256959 0.000000 10 H 3.439752 5.021368 4.197645 2.507663 0.000000 11 H 2.185928 4.313799 4.766485 4.142746 2.497705 12 H 1.100103 2.497702 4.142540 4.766950 4.313798 13 H 3.204468 2.504433 1.801977 2.888032 4.196333 14 H 3.679087 4.195936 2.888416 1.801981 2.504616 15 C 3.951475 3.675319 2.521188 3.390864 4.993440 16 C 3.117936 3.542842 3.141363 3.594546 4.396440 17 C 3.417148 4.396361 3.593012 3.141583 3.542523 18 C 4.348382 4.992436 3.388315 2.521344 3.675969 19 O 4.607833 4.611134 2.755231 2.757170 4.612453 20 H 2.927051 3.286067 3.666782 4.435522 4.963887 21 H 3.544373 4.964136 4.433896 3.666051 3.284759 22 O 5.230425 5.997832 4.161365 2.700834 3.696450 23 O 4.573645 3.695737 2.701970 4.164530 5.999157 11 12 13 14 15 11 H 0.000000 12 H 2.463539 0.000000 13 H 4.749389 4.122406 0.000000 14 H 4.122183 4.748893 2.257333 0.000000 15 C 5.134587 4.556238 4.254086 4.820700 0.000000 16 C 3.989897 3.549030 4.546874 4.870735 1.496246 17 C 3.549093 3.990347 4.869976 4.546742 2.303970 18 C 4.556858 5.134678 4.819045 4.254212 2.274095 19 O 5.398418 5.397988 4.460569 4.461878 1.410265 20 H 3.989839 3.021413 4.861617 5.464458 2.268578 21 H 3.021453 3.990833 5.463657 4.860699 3.379014 22 O 5.102435 6.081266 5.420013 4.399195 3.404492 23 O 6.081073 5.101443 4.399670 5.422354 1.217299 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 2.356050 1.410261 0.000000 20 H 1.090402 2.216140 3.379015 3.383594 0.000000 21 H 2.216140 1.090402 2.268579 3.383592 2.757709 22 O 3.505898 2.508249 1.217301 2.240664 4.565691 23 O 2.508249 3.505896 3.404489 2.240664 2.930367 21 22 23 21 H 0.000000 22 O 2.930365 0.000000 23 O 4.565690 4.445170 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289255 0.7473912 0.6116777 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5560706772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.883619586385E-01 A.U. after 11 cycles Convg = 0.7998D-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 -0.001464846 0.000005627 0.000835384 2 6 -0.001143516 0.000002617 0.000649691 3 6 -0.001143542 -0.000001895 0.000649833 4 6 -0.001464184 -0.000004754 0.000835017 5 6 -0.000957021 -0.000000690 0.000564526 6 6 -0.000957555 0.000001306 0.000564773 7 1 -0.000160605 -0.000004940 0.000091201 8 1 -0.000096963 -0.000005830 0.000011555 9 1 -0.000096926 0.000005944 0.000011647 10 1 -0.000160494 0.000005013 0.000091146 11 1 -0.000069456 0.000000955 0.000040956 12 1 -0.000069553 -0.000000912 0.000040994 13 1 -0.000058166 0.000002323 0.000068914 14 1 -0.000058241 -0.000002336 0.000068926 15 6 0.000881728 -0.000006018 -0.000488034 16 6 0.002186200 0.000006715 -0.001538142 17 6 0.002185889 -0.000008094 -0.001537889 18 6 0.000881766 0.000005508 -0.000488114 19 8 0.000217839 -0.000000033 0.000121731 20 1 0.000262162 -0.000007529 -0.000176609 21 1 0.000262097 0.000007343 -0.000176573 22 8 0.000512210 0.000025901 -0.000120883 23 8 0.000511177 -0.000026221 -0.000120049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186200 RMS 0.000646820 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 = 7.42874 # 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 -1.838117 1.409494 0.388656 2 6 0 -1.184833 0.760134 1.550132 3 6 0 -1.186113 -0.761712 1.549177 4 6 0 -1.839933 -1.408518 0.386578 5 6 0 -2.413641 -0.722577 -0.615246 6 6 0 -2.412771 0.725769 -0.614141 7 1 0 -1.831831 2.511163 0.402652 8 1 0 -0.119674 1.126398 1.604433 9 1 0 -0.121599 -1.129819 1.603565 10 1 0 -1.834981 -2.510214 0.398903 11 1 0 -2.905485 -1.229164 -1.458852 12 1 0 -2.904114 1.234233 -1.456909 13 1 0 -1.692401 1.127957 2.484599 14 1 0 -1.694786 -1.129865 2.482917 15 6 0 1.519665 1.136663 -0.327096 16 6 0 0.622467 0.675054 -1.432040 17 6 0 0.621865 -0.674626 -1.432247 18 6 0 1.518637 -1.137374 -0.327432 19 8 0 2.048644 -0.000693 0.317392 20 1 0 0.083640 1.379490 -2.066388 21 1 0 0.082403 -1.378386 -2.066806 22 8 0 1.855369 -2.223100 0.107963 23 8 0 1.857403 2.221950 0.108609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482388 0.000000 3 C 2.546773 1.521848 0.000000 4 C 2.818013 2.546776 1.482388 0.000000 5 C 2.425855 2.897804 2.488591 1.342873 0.000000 6 C 1.342873 2.488592 2.897799 2.425853 1.448347 7 H 1.101777 2.191214 3.527491 3.919723 3.439723 8 H 2.123984 1.127680 2.169172 3.296705 3.688899 9 H 3.297052 2.169158 1.127675 2.124007 3.215965 10 H 3.919722 3.527492 2.191214 1.101776 2.135179 11 H 3.393387 3.996490 3.496139 2.138499 1.100096 12 H 2.138499 3.496140 3.996484 3.393385 2.185879 13 H 2.119781 1.125232 2.168454 3.295021 3.681536 14 H 3.294665 2.168465 1.125236 2.119752 3.206439 15 C 3.444044 3.313618 3.800719 4.274831 4.360126 16 C 3.147827 3.488111 3.771328 3.702980 3.440709 17 C 3.702804 3.770581 3.487873 3.147567 3.143897 18 C 4.274005 3.799280 3.313375 3.444317 3.964556 19 O 4.135289 3.543145 3.544022 4.136156 4.615508 20 H 3.117899 3.882247 4.389684 4.182125 3.572242 21 H 4.182101 4.388780 3.881333 3.116950 2.960971 22 O 5.188099 4.496928 3.669246 3.794263 4.582472 23 O 3.794124 3.670162 4.498940 5.189206 5.237941 6 7 8 9 10 6 C 0.000000 7 H 2.135179 0.000000 8 H 3.215722 2.508653 0.000000 9 H 3.689295 4.198076 2.256218 0.000000 10 H 3.439722 5.021380 4.197681 2.508462 0.000000 11 H 2.185880 4.313697 4.763731 4.139842 2.497662 12 H 1.100096 2.497660 4.139632 4.764204 4.313695 13 H 3.206693 2.503439 1.802267 2.888112 4.196039 14 H 3.681121 4.195638 2.888501 1.802271 2.503624 15 C 3.964250 3.695174 2.533445 3.399726 5.008037 16 C 3.143915 3.572250 3.158267 3.609169 4.420106 17 C 3.440846 4.420038 3.607630 3.158496 3.571916 18 C 4.359985 5.007043 3.397180 2.533610 3.695808 19 O 4.615162 4.623287 2.761958 2.763895 4.624595 20 H 2.961155 3.323533 3.685148 4.450540 4.988843 21 H 3.572618 4.989099 4.448907 3.684430 3.322215 22 O 5.237775 6.007956 4.166455 2.709334 3.712918 23 O 4.582063 3.712217 2.710453 4.169616 6.009271 11 12 13 14 15 11 H 0.000000 12 H 2.463399 0.000000 13 H 4.751673 4.124928 0.000000 14 H 4.124705 4.751175 2.257824 0.000000 15 C 5.143925 4.566817 4.268849 4.833841 0.000000 16 C 4.009141 3.570725 4.572067 4.894311 1.496311 17 C 3.570773 4.009598 4.893548 4.571939 2.303947 18 C 4.567427 5.144022 4.832184 4.268982 2.274037 19 O 5.404403 5.403979 4.468339 4.469653 1.410234 20 H 4.013607 3.052742 4.891735 5.491433 2.268539 21 H 3.052761 4.014603 5.490625 4.890822 3.379021 22 O 5.109653 6.087254 5.428135 4.408987 3.404406 23 O 6.087054 5.108666 4.409450 5.430474 1.217273 16 17 18 19 20 16 C 0.000000 17 C 1.349680 0.000000 18 C 2.303948 1.496312 0.000000 19 O 2.356082 2.356081 1.410230 0.000000 20 H 1.090395 2.216126 3.379022 3.383570 0.000000 21 H 2.216126 1.090395 2.268540 3.383568 2.757877 22 O 3.505846 2.508297 1.217275 2.240604 4.565685 23 O 2.508296 3.505844 3.404402 2.240604 2.930287 21 22 23 21 H 0.000000 22 O 2.930285 0.000000 23 O 4.565684 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): 1.1266589 0.7418439 0.6086320 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9936199168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.887845941226E-01 A.U. after 11 cycles Convg = 0.7207D-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 -0.001342852 0.000003895 0.000760401 2 6 -0.001045190 0.000002239 0.000586319 3 6 -0.001045244 -0.000001569 0.000586471 4 6 -0.001342200 -0.000003101 0.000760045 5 6 -0.000980182 0.000000868 0.000566232 6 6 -0.000980721 -0.000000255 0.000566488 7 1 -0.000142374 -0.000003615 0.000080289 8 1 -0.000088920 -0.000004839 0.000011726 9 1 -0.000088890 0.000004937 0.000011820 10 1 -0.000142265 0.000003680 0.000080232 11 1 -0.000076277 0.000000759 0.000043810 12 1 -0.000076373 -0.000000714 0.000043851 13 1 -0.000054543 0.000001841 0.000061970 14 1 -0.000054621 -0.000001846 0.000061981 15 6 0.000826394 -0.000006504 -0.000452328 16 6 0.002103197 0.000007868 -0.001458600 17 6 0.002102967 -0.000009186 -0.001458430 18 6 0.000826426 0.000006030 -0.000452410 19 8 0.000152838 -0.000000020 0.000147514 20 1 0.000255249 -0.000008487 -0.000167092 21 1 0.000255207 0.000008310 -0.000167072 22 8 0.000469592 0.000024454 -0.000106948 23 8 0.000468782 -0.000024744 -0.000106268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103197 RMS 0.000612285 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 = 7.69407 # 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 -1.848101 1.409507 0.394282 2 6 0 -1.192585 0.760135 1.554439 3 6 0 -1.193866 -0.761708 1.553486 4 6 0 -1.849911 -1.408525 0.392202 5 6 0 -2.421298 -0.722572 -0.610863 6 6 0 -2.420431 0.725769 -0.609757 7 1 0 -1.844214 2.511154 0.409635 8 1 0 -0.127071 1.126080 1.605324 9 1 0 -0.128995 -1.129493 1.604465 10 1 0 -1.847354 -2.510198 0.405881 11 1 0 -2.912812 -1.229098 -1.454689 12 1 0 -2.911450 1.234172 -1.452743 13 1 0 -1.697422 1.128162 2.490241 14 1 0 -1.699815 -1.130071 2.488558 15 6 0 1.525914 1.136633 -0.330399 16 6 0 0.638376 0.675004 -1.443191 17 6 0 0.637772 -0.674586 -1.443397 18 6 0 1.524886 -1.137349 -0.330736 19 8 0 2.049485 -0.000694 0.318477 20 1 0 0.105730 1.379578 -2.082576 21 1 0 0.104490 -1.378487 -2.082992 22 8 0 1.858011 -2.223047 0.107427 23 8 0 1.860040 2.221896 0.108077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482346 0.000000 3 C 2.546753 1.521843 0.000000 4 C 2.818034 2.546755 1.482346 0.000000 5 C 2.425827 2.897704 2.488479 1.342816 0.000000 6 C 1.342816 2.488480 2.897700 2.425825 1.448342 7 H 1.101761 2.191179 3.527460 3.919722 3.439684 8 H 2.123416 1.127752 2.168981 3.296069 3.686798 9 H 3.296420 2.168967 1.127747 2.123439 3.213707 10 H 3.919722 3.527461 2.191178 1.101760 2.135131 11 H 3.393309 3.996384 3.496048 2.138448 1.100090 12 H 2.138447 3.496048 3.996378 3.393307 2.185831 13 H 2.120118 1.125180 2.168568 3.295422 3.683214 14 H 3.295063 2.168580 1.125183 2.120089 3.208272 15 C 3.461734 3.329355 3.814436 4.289077 4.372160 16 C 3.177792 3.513609 3.794907 3.728449 3.465197 17 C 3.728280 3.794160 3.513373 3.177524 3.170697 18 C 4.288259 3.813001 3.329115 3.461998 3.977798 19 O 4.145550 3.552109 3.552986 4.146410 4.623059 20 H 3.154866 3.911166 4.415314 4.209819 3.601505 21 H 4.209799 4.414410 3.910258 3.153913 2.996163 22 O 5.197403 4.505480 3.679748 3.806998 4.591280 23 O 3.806862 3.680657 4.507487 5.198502 5.245629 6 7 8 9 10 6 C 0.000000 7 H 2.135131 0.000000 8 H 3.213461 2.509319 0.000000 9 H 3.687201 4.198083 2.255573 0.000000 10 H 3.439683 5.021354 4.197684 2.509125 0.000000 11 H 2.185831 4.313594 4.761397 4.137388 2.497626 12 H 1.100090 2.497624 4.137175 4.761878 4.313593 13 H 3.208527 2.502625 1.802521 2.888178 4.195796 14 H 3.682796 4.195389 2.888571 1.802526 2.502811 15 C 3.977498 3.714125 2.545486 3.408482 5.021994 16 C 3.170724 3.601064 3.175346 3.623985 4.443358 17 C 3.465337 4.443301 3.622442 3.175584 3.600715 18 C 4.372023 5.021012 3.405936 2.545660 3.714743 19 O 4.622717 4.634498 2.768210 2.770149 4.635795 20 H 2.996357 3.360635 3.703926 4.465960 5.013712 21 H 3.601881 5.013975 4.464320 3.703222 3.359308 22 O 5.245468 6.017512 4.171438 2.717568 3.728439 23 O 4.590873 3.727748 2.718672 4.174595 6.018818 11 12 13 14 15 11 H 0.000000 12 H 2.463271 0.000000 13 H 4.753559 4.127011 0.000000 14 H 4.126787 4.753057 2.258235 0.000000 15 C 5.153931 4.578140 4.283221 4.846628 0.000000 16 C 4.029475 3.593608 4.597085 4.917731 1.496373 17 C 3.593641 4.029940 4.916965 4.596961 2.303926 18 C 4.578739 5.154036 4.844969 4.283360 2.273983 19 O 5.410867 5.410451 4.475509 4.476829 1.410205 20 H 4.038691 3.085645 4.921913 5.518478 2.268495 21 H 3.085643 4.039690 5.517666 4.921006 3.379033 22 O 5.117509 6.093787 5.435946 4.418428 3.404325 23 O 6.093580 5.116529 4.418880 5.438285 1.217249 16 17 18 19 20 16 C 0.000000 17 C 1.349590 0.000000 18 C 2.303927 1.496374 0.000000 19 O 2.356113 2.356112 1.410201 0.000000 20 H 1.090389 2.216124 3.379034 3.383547 0.000000 21 H 2.216125 1.090389 2.268496 3.383545 2.758065 22 O 3.505799 2.508340 1.217251 2.240549 4.565688 23 O 2.508340 3.505798 3.404322 2.240549 2.930199 21 22 23 21 H 0.000000 22 O 2.930197 0.000000 23 O 4.565687 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): 1.1244768 0.7363782 0.6055944 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4392092078 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.891853544650E-01 A.U. after 11 cycles Convg = 0.6681D-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 -0.001235728 0.000002702 0.000694625 2 6 -0.000952413 0.000001970 0.000527327 3 6 -0.000952491 -0.000001351 0.000527490 4 6 -0.001235087 -0.000001975 0.000694275 5 6 -0.000995760 0.000001862 0.000565349 6 6 -0.000996282 -0.000001256 0.000565603 7 1 -0.000126856 -0.000002585 0.000071057 8 1 -0.000081295 -0.000004024 0.000010888 9 1 -0.000081272 0.000004110 0.000010986 10 1 -0.000126746 0.000002644 0.000071000 11 1 -0.000081843 0.000000615 0.000046173 12 1 -0.000081938 -0.000000569 0.000046218 13 1 -0.000050196 0.000001409 0.000055814 14 1 -0.000050280 -0.000001409 0.000055824 15 6 0.000775388 -0.000006948 -0.000420214 16 6 0.002026828 0.000008850 -0.001385191 17 6 0.002026668 -0.000010113 -0.001385094 18 6 0.000775431 0.000006502 -0.000420302 19 8 0.000092240 -0.000000002 0.000169145 20 1 0.000248414 -0.000009389 -0.000157951 21 1 0.000248390 0.000009218 -0.000157940 22 8 0.000427718 0.000023386 -0.000092819 23 8 0.000427109 -0.000023647 -0.000092264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026828 RMS 0.000581089 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 = 7.95940 # 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 -1.857789 1.409513 0.399688 2 6 0 -1.200006 0.760135 1.558509 3 6 0 -1.201288 -0.761703 1.557557 4 6 0 -1.859594 -1.408525 0.397605 5 6 0 -2.429444 -0.722564 -0.606261 6 6 0 -2.428582 0.725766 -0.605152 7 1 0 -1.855859 2.511133 0.416147 8 1 0 -0.134186 1.125805 1.606160 9 1 0 -0.136109 -1.129210 1.605310 10 1 0 -1.858989 -2.510171 0.412387 11 1 0 -2.920992 -1.229038 -1.450091 12 1 0 -2.919638 1.234116 -1.448140 13 1 0 -1.702238 1.128333 2.495593 14 1 0 -1.704639 -1.130240 2.493910 15 6 0 1.532092 1.136606 -0.333623 16 6 0 0.654502 0.674959 -1.454348 17 6 0 0.653898 -0.674551 -1.454553 18 6 0 1.531064 -1.137325 -0.333961 19 8 0 2.050023 -0.000694 0.319753 20 1 0 0.128279 1.379671 -2.098869 21 1 0 0.127037 -1.378595 -2.099283 22 8 0 1.860538 -2.222999 0.106951 23 8 0 1.862564 2.221847 0.107604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482307 0.000000 3 C 2.546729 1.521839 0.000000 4 C 2.818039 2.546731 1.482307 0.000000 5 C 2.425794 2.897610 2.488374 1.342765 0.000000 6 C 1.342765 2.488375 2.897607 2.425792 1.448331 7 H 1.101745 2.191148 3.527427 3.919704 3.439639 8 H 2.122939 1.127812 2.168814 3.295522 3.685036 9 H 3.295879 2.168800 1.127807 2.122963 3.211821 10 H 3.919704 3.527428 2.191147 1.101745 2.135088 11 H 3.393234 3.996283 3.495959 2.138402 1.100084 12 H 2.138401 3.495959 3.996278 3.393231 2.185783 13 H 2.120395 1.125137 2.168663 3.295749 3.684582 14 H 3.295385 2.168674 1.125140 2.120365 3.209767 15 C 3.479011 3.344586 3.827728 4.303013 4.384588 16 C 3.207589 3.538893 3.818314 3.753840 3.490422 17 C 3.753678 3.817568 3.538660 3.207312 3.198266 18 C 4.302203 3.826296 3.344350 3.479268 3.991466 19 O 4.155245 3.560346 3.561224 4.156099 4.630791 20 H 3.191887 3.940124 4.441022 4.237695 3.631697 21 H 4.237680 4.440118 3.939223 3.190932 3.032340 22 O 5.206418 4.513650 3.689772 3.819324 4.600427 23 O 3.819192 3.690673 4.515653 5.207510 5.253618 6 7 8 9 10 6 C 0.000000 7 H 2.135088 0.000000 8 H 3.211571 2.509866 0.000000 9 H 3.685446 4.198065 2.255016 0.000000 10 H 3.439638 5.021306 4.197661 2.509669 0.000000 11 H 2.185783 4.313494 4.759438 4.135338 2.497594 12 H 1.100084 2.497592 4.135121 4.759927 4.313493 13 H 3.210024 2.501966 1.802744 2.888228 4.195596 14 H 3.684161 4.195184 2.888627 1.802748 2.502153 15 C 3.991173 3.732251 2.557217 3.417057 5.035369 16 C 3.198300 3.629353 3.192491 3.638900 4.466250 17 C 3.490566 4.466204 3.637351 3.192740 3.628990 18 C 4.384456 5.034398 3.414511 2.557401 3.732854 19 O 4.630453 4.644834 2.773916 2.775856 4.646120 20 H 3.032544 3.397399 3.722980 4.481666 5.038502 21 H 3.632072 5.038775 4.480019 3.722291 3.396064 22 O 5.253462 6.026543 4.176247 2.725445 3.743079 23 O 4.600024 3.742400 2.726534 4.179402 6.027839 11 12 13 14 15 11 H 0.000000 12 H 2.463155 0.000000 13 H 4.755101 4.128715 0.000000 14 H 4.128489 4.754594 2.258575 0.000000 15 C 5.164564 4.590159 4.297141 4.859009 0.000000 16 C 4.050849 3.617620 4.621883 4.940955 1.496431 17 C 3.617639 4.051322 4.940184 4.621765 2.303909 18 C 4.590747 5.164676 4.857347 4.297287 2.273931 19 O 5.417764 5.417355 4.482013 4.483338 1.410178 20 H 4.065012 3.120006 4.952075 5.545526 2.268450 21 H 3.119983 4.066014 5.544711 4.951176 3.379049 22 O 5.125950 6.100823 5.443382 4.427435 3.404252 23 O 6.100609 5.124979 4.427875 5.445722 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 2.356143 1.410174 0.000000 20 H 1.090384 2.216132 3.379050 3.383524 0.000000 21 H 2.216132 1.090384 2.268451 3.383522 2.758266 22 O 3.505758 2.508380 1.217228 2.240498 4.565698 23 O 2.508380 3.505756 3.404248 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): 1.1223783 0.7310032 0.6025720 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8938681386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895662998668E-01 A.U. after 11 cycles Convg = 0.6549D-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 -0.001141509 0.000001808 0.000636819 2 6 -0.000865557 0.000001793 0.000472746 3 6 -0.000865662 -0.000001222 0.000472921 4 6 -0.001140881 -0.000001140 0.000636478 5 6 -0.001003975 0.000002377 0.000562085 6 6 -0.001004482 -0.000001780 0.000562335 7 1 -0.000113679 -0.000001819 0.000063259 8 1 -0.000074139 -0.000003368 0.000009304 9 1 -0.000074122 0.000003443 0.000009407 10 1 -0.000113573 0.000001872 0.000063201 11 1 -0.000086183 0.000000519 0.000048076 12 1 -0.000086273 -0.000000472 0.000048122 13 1 -0.000045385 0.000001036 0.000050353 14 1 -0.000045475 -0.000001031 0.000050364 15 6 0.000728231 -0.000007323 -0.000391290 16 6 0.001955623 0.000009659 -0.001316677 17 6 0.001955513 -0.000010875 -0.001316629 18 6 0.000728268 0.000006901 -0.000391382 19 8 0.000036564 0.000000012 0.000186359 20 1 0.000241612 -0.000010210 -0.000149150 21 1 0.000241604 0.000010046 -0.000149147 22 8 0.000386964 0.000022656 -0.000079001 23 8 0.000386514 -0.000022883 -0.000078553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955623 RMS 0.000552686 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 = 8.22473 # 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 -1.867206 1.409512 0.404894 2 6 0 -1.207078 0.760135 1.562334 3 6 0 -1.208361 -0.761699 1.561384 4 6 0 -1.869006 -1.408519 0.402808 5 6 0 -2.438036 -0.722554 -0.601460 6 6 0 -2.437178 0.725761 -0.600349 7 1 0 -1.866853 2.511106 0.422245 8 1 0 -0.140990 1.125567 1.606869 9 1 0 -0.142913 -1.128965 1.606030 10 1 0 -1.869973 -2.510138 0.418479 11 1 0 -2.929960 -1.228983 -1.445091 12 1 0 -2.928616 1.234065 -1.443135 13 1 0 -1.706773 1.128472 2.500677 14 1 0 -1.709183 -1.130378 2.498994 15 6 0 1.538193 1.136580 -0.336771 16 6 0 0.670834 0.674917 -1.465498 17 6 0 0.670228 -0.674519 -1.465704 18 6 0 1.537165 -1.137303 -0.337109 19 8 0 2.050257 -0.000694 0.321203 20 1 0 0.151238 1.379765 -2.115219 21 1 0 0.149994 -1.378703 -2.115634 22 8 0 1.862935 -2.222956 0.106540 23 8 0 1.864959 2.221802 0.107196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482271 0.000000 3 C 2.546704 1.521834 0.000000 4 C 2.818033 2.546705 1.482271 0.000000 5 C 2.425759 2.897521 2.488278 1.342720 0.000000 6 C 1.342720 2.488278 2.897519 2.425757 1.448316 7 H 1.101731 2.191120 3.527393 3.919674 3.439591 8 H 2.122543 1.127860 2.168668 3.295056 3.683570 9 H 3.295418 2.168653 1.127855 2.122567 3.210260 10 H 3.919675 3.527395 2.191119 1.101730 2.135047 11 H 3.393162 3.996188 3.495876 2.138361 1.100078 12 H 2.138360 3.495876 3.996183 3.393160 2.185737 13 H 2.120620 1.125102 2.168739 3.296012 3.685688 14 H 3.295644 2.168751 1.125105 2.120590 3.210975 15 C 3.495898 3.359289 3.840574 4.316655 4.397367 16 C 3.237228 3.563928 3.841517 3.779162 3.516327 17 C 3.779007 3.840771 3.563700 3.236944 3.226535 18 C 4.315852 3.839144 3.359057 3.496146 4.005512 19 O 4.164396 3.567842 3.568720 4.165244 4.638659 20 H 3.228928 3.969051 4.466742 4.265722 3.662725 21 H 4.265713 4.465839 3.968158 3.227972 3.069390 22 O 5.215151 4.521410 3.699284 3.831249 4.609861 23 O 3.831122 3.700178 4.523410 5.216236 5.261862 6 7 8 9 10 6 C 0.000000 7 H 2.135047 0.000000 8 H 3.210005 2.510310 0.000000 9 H 3.683988 4.198028 2.254533 0.000000 10 H 3.439589 5.021247 4.197619 2.510109 0.000000 11 H 2.185737 4.313399 4.757806 4.133639 2.497564 12 H 1.100078 2.497562 4.133419 4.758304 4.313396 13 H 3.211235 2.501436 1.802935 2.888265 4.195433 14 H 3.685262 4.195016 2.888669 1.802939 2.501626 15 C 4.005224 3.749636 2.568563 3.425388 5.048222 16 C 3.226578 3.657188 3.209608 3.653828 4.488835 17 C 3.516475 4.488802 3.652272 3.209870 3.656810 18 C 4.397239 5.047262 3.422841 2.568758 3.750224 19 O 4.638326 4.654364 2.779022 2.780966 4.655639 20 H 3.069601 3.433854 3.742186 4.497549 5.063227 21 H 3.663102 5.063509 4.495895 3.741516 3.432512 22 O 5.261711 6.035093 4.180827 2.732894 3.756911 23 O 4.609462 3.756245 2.733969 4.183981 6.036379 11 12 13 14 15 11 H 0.000000 12 H 2.463049 0.000000 13 H 4.756350 4.130097 0.000000 14 H 4.129870 4.755837 2.258852 0.000000 15 C 5.175776 4.602817 4.310566 4.870946 0.000000 16 C 4.073201 3.642689 4.646426 4.963947 1.496486 17 C 3.642693 4.073682 4.963173 4.646314 2.303895 18 C 4.603394 5.175895 4.869281 4.310720 2.273883 19 O 5.425039 5.424638 4.487805 4.489137 1.410152 20 H 4.092484 3.155698 4.982153 5.572518 2.268405 21 H 3.155656 4.093490 5.571699 4.981265 3.379068 22 O 5.134919 6.108310 5.450392 4.435943 3.404184 23 O 6.108090 5.133957 4.436372 5.452734 1.217206 16 17 18 19 20 16 C 0.000000 17 C 1.349436 0.000000 18 C 2.303896 1.496488 0.000000 19 O 2.356175 2.356174 1.410149 0.000000 20 H 1.090380 2.216147 3.379069 3.383503 0.000000 21 H 2.216147 1.090380 2.268406 3.383501 2.758469 22 O 3.505722 2.508418 1.217207 2.240451 4.565712 23 O 2.508417 3.505720 3.404181 2.240452 2.930016 21 22 23 21 H 0.000000 22 O 2.930015 0.000000 23 O 4.565711 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): 1.1203623 0.7257252 0.5995707 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3584032350 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.899291121412E-01 A.U. after 11 cycles Convg = 0.6808D-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 -0.001058237 0.000001068 0.000585811 2 6 -0.000784734 0.000001692 0.000422478 3 6 -0.000784866 -0.000001164 0.000422671 4 6 -0.001057632 -0.000000451 0.000585480 5 6 -0.001005214 0.000002510 0.000556602 6 6 -0.001005698 -0.000001924 0.000556850 7 1 -0.000102476 -0.000001269 0.000056654 8 1 -0.000067478 -0.000002842 0.000007212 9 1 -0.000067465 0.000002907 0.000007319 10 1 -0.000102375 0.000001318 0.000056598 11 1 -0.000089358 0.000000463 0.000049546 12 1 -0.000089444 -0.000000417 0.000049593 13 1 -0.000040329 0.000000713 0.000045495 14 1 -0.000040425 -0.000000706 0.000045507 15 6 0.000684421 -0.000007622 -0.000365148 16 6 0.001888185 0.000010312 -0.001251926 17 6 0.001888113 -0.000011485 -0.001251914 18 6 0.000684458 0.000007226 -0.000365241 19 8 -0.000013928 0.000000028 0.000199104 20 1 0.000234785 -0.000010931 -0.000140653 21 1 0.000234787 0.000010775 -0.000140654 22 8 0.000347615 0.000022222 -0.000065872 23 8 0.000347296 -0.000022421 -0.000065512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888185 RMS 0.000526540 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 8.49007 # 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 -1.876377 1.409508 0.409919 2 6 0 -1.213793 0.760134 1.565913 3 6 0 -1.215076 -0.761694 1.564965 4 6 0 -1.878172 -1.408510 0.407830 5 6 0 -2.447025 -0.722543 -0.596483 6 6 0 -2.446171 0.725755 -0.595370 7 1 0 -1.877279 2.511077 0.427984 8 1 0 -0.147470 1.125362 1.607392 9 1 0 -0.149393 -1.128753 1.606564 10 1 0 -1.880388 -2.510102 0.424211 11 1 0 -2.939649 -1.228932 -1.439722 12 1 0 -2.938314 1.234020 -1.437761 13 1 0 -1.710972 1.128584 2.505514 14 1 0 -1.713392 -1.130489 2.503831 15 6 0 1.544213 1.136556 -0.339846 16 6 0 0.687356 0.674879 -1.476630 17 6 0 0.686751 -0.674491 -1.476835 18 6 0 1.543185 -1.137283 -0.340184 19 8 0 2.050190 -0.000693 0.322811 20 1 0 0.174562 1.379859 -2.131586 21 1 0 0.173318 -1.378811 -2.132000 22 8 0 1.865191 -2.222917 0.106197 23 8 0 1.867213 2.221762 0.106855 --------------------------------------------------------------------- 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 2.546679 1.482237 0.000000 5 C 2.425722 2.897439 2.488190 1.342680 0.000000 6 C 1.342680 2.488189 2.897438 2.425721 1.448299 7 H 1.101717 2.191095 3.527359 3.919638 3.439540 8 H 2.122215 1.127899 2.168539 3.294660 3.682360 9 H 3.295027 2.168524 1.127894 2.122240 3.208978 10 H 3.919639 3.527362 2.191093 1.101716 2.135009 11 H 3.393094 3.996099 3.495798 2.138324 1.100073 12 H 2.138324 3.495797 3.996096 3.393092 2.185693 13 H 2.120801 1.125074 2.168800 3.296222 3.686575 14 H 3.295849 2.168812 1.125077 2.120771 3.211944 15 C 3.512418 3.373456 3.852964 4.330022 4.410452 16 C 3.266722 3.588691 3.864491 3.804423 3.542851 17 C 3.804276 3.863746 3.588467 3.266431 3.255438 18 C 4.329227 3.851536 3.373228 3.512659 4.019885 19 O 4.173030 3.574597 3.575476 4.173871 4.646624 20 H 3.265957 3.997885 4.492419 4.293873 3.694503 21 H 4.293871 4.491517 3.997002 3.265001 3.107201 22 O 5.223609 4.528742 3.708264 3.842786 4.619533 23 O 3.842664 3.709151 4.530740 5.224688 5.270320 6 7 8 9 10 6 C 0.000000 7 H 2.135009 0.000000 8 H 3.208718 2.510667 0.000000 9 H 3.682785 4.197976 2.254116 0.000000 10 H 3.439539 5.021181 4.197561 2.510463 0.000000 11 H 2.185693 4.313307 4.756455 4.132242 2.497534 12 H 1.100073 2.497533 4.132018 4.756962 4.313305 13 H 3.212207 2.501015 1.803100 2.888288 4.195302 14 H 3.686144 4.194878 2.888698 1.803104 2.501207 15 C 4.019604 3.766361 2.579467 3.433429 5.060611 16 C 3.255488 3.684634 3.226618 3.668695 4.511166 17 C 3.543003 4.511145 3.667132 3.226893 3.684243 18 C 4.410329 5.059663 3.430879 2.579675 3.766933 19 O 4.646294 4.663160 2.783498 2.785445 4.664425 20 H 3.107419 3.470029 3.761440 4.513518 5.087899 21 H 3.694882 5.088191 4.511856 3.760789 3.468681 22 O 5.270172 6.043205 4.185136 2.739862 3.770009 23 O 4.619139 3.769356 2.740922 4.188291 6.044483 11 12 13 14 15 11 H 0.000000 12 H 2.462954 0.000000 13 H 4.757354 4.131211 0.000000 14 H 4.130981 4.756836 2.259075 0.000000 15 C 5.187512 4.616055 4.323466 4.882415 0.000000 16 C 4.096465 3.668737 4.670685 4.986684 1.496538 17 C 3.668727 4.096955 4.985906 4.670581 2.303883 18 C 4.616621 5.187638 4.880747 4.323629 2.273839 19 O 5.432641 5.432246 4.492860 4.494200 1.410129 20 H 4.121017 3.192595 5.012092 5.599402 2.268363 21 H 3.192535 4.122027 5.598581 5.011215 3.379089 22 O 5.144352 6.116198 5.456942 4.443906 3.404121 23 O 6.115972 5.143400 4.444323 5.459287 1.217187 16 17 18 19 20 16 C 0.000000 17 C 1.349371 0.000000 18 C 2.303885 1.496540 0.000000 19 O 2.356205 2.356204 1.410125 0.000000 20 H 1.090376 2.216165 3.379090 3.383484 0.000000 21 H 2.216165 1.090376 2.268364 3.383483 2.758670 22 O 3.505690 2.508453 1.217188 2.240407 4.565730 23 O 2.508452 3.505688 3.404119 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): 1.1184271 0.7205487 0.5965952 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8334008608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.902751187521E-01 A.U. after 11 cycles Convg = 0.6413D-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 -0.000984064 0.000000404 0.000540520 2 6 -0.000709856 0.000001649 0.000376333 3 6 -0.000710016 -0.000001165 0.000376542 4 6 -0.000983489 0.000000167 0.000540201 5 6 -0.000999945 0.000002369 0.000549031 6 6 -0.001000407 -0.000001795 0.000549272 7 1 -0.000092923 -0.000000890 0.000051046 8 1 -0.000061316 -0.000002429 0.000004810 9 1 -0.000061307 0.000002485 0.000004920 10 1 -0.000092825 0.000000935 0.000050990 11 1 -0.000091451 0.000000442 0.000050613 12 1 -0.000091534 -0.000000396 0.000050662 13 1 -0.000035204 0.000000442 0.000041148 14 1 -0.000035305 -0.000000432 0.000041162 15 6 0.000643485 -0.000007864 -0.000341367 16 6 0.001823254 0.000010828 -0.001189966 17 6 0.001823205 -0.000011962 -0.001189976 18 6 0.000643513 0.000007491 -0.000341452 19 8 -0.000059112 0.000000041 0.000207510 20 1 0.000227874 -0.000011550 -0.000132415 21 1 0.000227885 0.000011400 -0.000132419 22 8 0.000309876 0.000022022 -0.000053729 23 8 0.000309661 -0.000022192 -0.000053435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823254 RMS 0.000502157 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 = 8.75541 # 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 -1.885325 1.409502 0.414782 2 6 0 -1.220149 0.760134 1.569249 3 6 0 -1.221434 -0.761689 1.568302 4 6 0 -1.887115 -1.408498 0.412690 5 6 0 -2.456367 -0.722531 -0.591349 6 6 0 -2.455517 0.725748 -0.590234 7 1 0 -1.887214 2.511046 0.433412 8 1 0 -0.153619 1.125183 1.607683 9 1 0 -0.155542 -1.128569 1.606868 10 1 0 -1.890312 -2.510066 0.429634 11 1 0 -2.949989 -1.228887 -1.434017 12 1 0 -2.948664 1.233980 -1.432051 13 1 0 -1.714792 1.128674 2.510125 14 1 0 -1.717224 -1.130577 2.508442 15 6 0 1.550149 1.136534 -0.342852 16 6 0 0.704057 0.674845 -1.487730 17 6 0 0.703451 -0.674467 -1.487935 18 6 0 1.549122 -1.137265 -0.343191 19 8 0 2.049829 -0.000693 0.324557 20 1 0 0.198211 1.379948 -2.147930 21 1 0 0.196966 -1.378915 -2.148346 22 8 0 1.867295 -2.222882 0.105923 23 8 0 1.869316 2.221725 0.106582 --------------------------------------------------------------------- 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 2.425686 2.897363 2.488109 1.342644 0.000000 6 C 1.342644 2.488108 2.897363 2.425684 1.448280 7 H 1.101703 2.191071 3.527327 3.919599 3.439490 8 H 2.121947 1.127929 2.168425 3.294322 3.681364 9 H 3.294695 2.168410 1.127924 2.121972 3.207930 10 H 3.919599 3.527329 2.191070 1.101703 2.134972 11 H 3.393031 3.996018 3.495726 2.138291 1.100068 12 H 2.138291 3.495725 3.996015 3.393029 2.185651 13 H 2.120946 1.125052 2.168849 3.296387 3.687280 14 H 3.296009 2.168861 1.125055 2.120915 3.212715 15 C 3.528598 3.387087 3.864898 4.343134 4.423804 16 C 3.296084 3.613165 3.887220 3.829632 3.569935 17 C 3.829493 3.886476 3.612946 3.295786 3.284909 18 C 4.342346 3.863471 3.386864 3.528831 4.034542 19 O 4.181175 3.580624 3.581505 4.182010 4.654647 20 H 3.302951 4.026578 4.518007 4.322127 3.726948 21 H 4.322132 4.517107 4.025705 3.301995 3.145672 22 O 5.231803 4.535638 3.716704 3.853949 4.629394 23 O 3.853833 3.717585 4.537635 5.232877 5.278948 6 7 8 9 10 6 C 0.000000 7 H 2.134972 0.000000 8 H 3.207667 2.510952 0.000000 9 H 3.681797 4.197914 2.253753 0.000000 10 H 3.439488 5.021114 4.197492 2.510745 0.000000 11 H 2.185651 4.313221 4.755342 4.131099 2.497505 12 H 1.100068 2.497504 4.130871 4.755858 4.313219 13 H 3.212981 2.500683 1.803240 2.888300 4.195197 14 H 3.686843 4.194766 2.888717 1.803245 2.500878 15 C 4.034266 3.782504 2.589892 3.441145 5.072593 16 C 3.284966 3.711753 3.243454 3.683442 4.533287 17 C 3.570091 4.533279 3.681870 3.243745 3.711348 18 C 4.423684 5.071655 3.438591 2.590113 3.783061 19 O 4.654321 4.671294 2.787327 2.789280 4.672548 20 H 3.145897 3.505953 3.780651 4.529492 5.112531 21 H 3.727330 5.112834 4.527822 3.780021 3.504599 22 O 5.278803 6.050922 4.189142 2.746312 3.782443 23 O 4.629005 3.781805 2.747358 4.192300 6.052191 11 12 13 14 15 11 H 0.000000 12 H 2.462867 0.000000 13 H 4.758157 4.132103 0.000000 14 H 4.131871 4.757632 2.259253 0.000000 15 C 5.199721 4.629813 4.335825 4.893404 0.000000 16 C 4.120574 3.695687 4.694639 5.009146 1.496588 17 C 3.695662 4.121072 5.008363 4.694543 2.303875 18 C 4.630367 5.199855 4.891731 4.335998 2.273799 19 O 5.440517 5.440130 4.497171 4.498520 1.410107 20 H 4.150524 3.230574 5.041845 5.626138 2.268324 21 H 3.230496 4.151540 5.625315 5.040979 3.379111 22 O 5.154190 6.124436 5.463009 4.451293 3.404064 23 O 6.124204 5.153248 4.451698 5.465358 1.217168 16 17 18 19 20 16 C 0.000000 17 C 1.349312 0.000000 18 C 2.303876 1.496589 0.000000 19 O 2.356234 2.356233 1.410103 0.000000 20 H 1.090374 2.216186 3.379112 3.383468 0.000000 21 H 2.216186 1.090374 2.268326 3.383466 2.758863 22 O 3.505662 2.508486 1.217170 2.240366 4.565750 23 O 2.508486 3.505661 3.404062 2.240366 2.929848 21 22 23 21 H 0.000000 22 O 2.929847 0.000000 23 O 4.565749 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): 1.1165713 0.7154760 0.5936488 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3192452443 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906053316473E-01 A.U. after 11 cycles Convg = 0.6422D-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 -0.000917374 -0.000000233 0.000499997 2 6 -0.000640684 0.000001662 0.000334058 3 6 -0.000640875 -0.000001217 0.000334285 4 6 -0.000916825 0.000000765 0.000499691 5 6 -0.000988662 0.000002015 0.000539487 6 6 -0.000989107 -0.000001456 0.000539727 7 1 -0.000084715 -0.000000638 0.000046247 8 1 -0.000055648 -0.000002110 0.000002263 9 1 -0.000055641 0.000002159 0.000002376 10 1 -0.000084620 0.000000680 0.000046192 11 1 -0.000092561 0.000000451 0.000051303 12 1 -0.000092642 -0.000000406 0.000051353 13 1 -0.000030147 0.000000213 0.000037225 14 1 -0.000030253 -0.000000202 0.000037242 15 6 0.000604972 -0.000008036 -0.000319573 16 6 0.001759731 0.000011221 -0.001129984 17 6 0.001759706 -0.000012319 -0.001130014 18 6 0.000605003 0.000007687 -0.000319657 19 8 -0.000099024 0.000000056 0.000211822 20 1 0.000220837 -0.000012063 -0.000124396 21 1 0.000220854 0.000011918 -0.000124401 22 8 0.000273899 0.000022012 -0.000042739 23 8 0.000273776 -0.000022158 -0.000042503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759731 RMS 0.000479102 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 = 9.02075 # 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 -1.894074 1.409493 0.419499 2 6 0 -1.226151 0.760134 1.572346 3 6 0 -1.227439 -0.761685 1.571402 4 6 0 -1.895858 -1.408485 0.417404 5 6 0 -2.466018 -0.722518 -0.586076 6 6 0 -2.465173 0.725741 -0.584958 7 1 0 -1.896728 2.511015 0.438575 8 1 0 -0.159436 1.125027 1.607708 9 1 0 -0.161361 -1.128407 1.606906 10 1 0 -1.899816 -2.510030 0.434791 11 1 0 -2.960914 -1.228845 -1.428008 12 1 0 -2.959598 1.233944 -1.426036 13 1 0 -1.718208 1.128745 2.514529 14 1 0 -1.720652 -1.130647 2.512847 15 6 0 1.556001 1.136514 -0.345794 16 6 0 0.720924 0.674813 -1.498786 17 6 0 0.720318 -0.674446 -1.498992 18 6 0 1.554974 -1.137248 -0.346134 19 8 0 2.049184 -0.000693 0.326422 20 1 0 0.222148 1.380031 -2.164220 21 1 0 0.220904 -1.379013 -2.164637 22 8 0 1.869243 -2.222849 0.105715 23 8 0 1.871263 2.221691 0.106376 --------------------------------------------------------------------- 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 2.546626 1.482176 0.000000 5 C 2.425649 2.897294 2.488037 1.342611 0.000000 6 C 1.342612 2.488035 2.897294 2.425648 1.448260 7 H 1.101691 2.191049 3.527295 3.919557 3.439439 8 H 2.121728 1.127954 2.168324 3.294035 3.680548 9 H 3.294415 2.168308 1.127949 2.121754 3.207080 10 H 3.919558 3.527298 2.191048 1.101690 2.134937 11 H 3.392972 3.995943 3.495659 2.138261 1.100063 12 H 2.138260 3.495658 3.995941 3.392969 2.185611 13 H 2.121061 1.125034 2.168886 3.296517 3.687838 14 H 3.296133 2.168899 1.125038 2.121030 3.213326 15 C 3.544461 3.400190 3.876382 4.356010 4.437384 16 C 3.325324 3.637339 3.909693 3.854797 3.597523 17 C 3.854666 3.908948 3.637126 3.325021 3.314885 18 C 4.355229 3.874956 3.399973 3.544686 4.049438 19 O 4.188863 3.585945 3.586828 4.189691 4.662696 20 H 3.339890 4.055092 4.543470 4.350466 3.759985 21 H 4.350478 4.542572 4.054230 3.338935 3.184712 22 O 5.239744 4.542098 3.724604 3.864754 4.639402 23 O 3.864644 3.725480 4.544094 5.240813 5.287709 6 7 8 9 10 6 C 0.000000 7 H 2.134937 0.000000 8 H 3.206811 2.511179 0.000000 9 H 3.680989 4.197844 2.253435 0.000000 10 H 3.439438 5.021048 4.197416 2.510968 0.000000 11 H 2.185612 4.313140 4.754426 4.130168 2.497475 12 H 1.100063 2.497474 4.129936 4.754952 4.313138 13 H 3.213595 2.500425 1.803360 2.888302 4.195114 14 H 3.687395 4.194676 2.888726 1.803364 2.500623 15 C 4.049170 3.798135 2.599812 3.448512 5.084217 16 C 3.314949 3.738597 3.260066 3.698020 4.555241 17 C 3.597684 4.555245 3.696438 3.260374 3.738179 18 C 4.437268 5.083291 3.445953 2.600048 3.798677 19 O 4.662375 4.678833 2.790509 2.792469 4.680076 20 H 3.184942 3.541653 3.799747 4.545408 5.137136 21 H 3.760370 5.137451 4.543728 3.799140 3.540293 22 O 5.287567 6.058284 4.192826 2.752222 3.794280 23 O 4.639018 3.793656 2.753255 4.195987 6.059545 11 12 13 14 15 11 H 0.000000 12 H 2.462790 0.000000 13 H 4.758797 4.132816 0.000000 14 H 4.132581 4.758263 2.259394 0.000000 15 C 5.212354 4.644034 4.347637 4.903906 0.000000 16 C 4.145462 3.723460 4.718274 5.031319 1.496634 17 C 3.723421 4.145969 5.030532 4.718188 2.303868 18 C 4.644576 5.212495 4.902228 4.347820 2.273763 19 O 5.448621 5.448241 4.500742 4.502100 1.410086 20 H 4.180924 3.269520 5.071373 5.652692 2.268290 21 H 3.269425 4.181945 5.651867 5.070520 3.379135 22 O 5.164374 6.132974 5.468580 4.458086 3.404012 23 O 6.132738 5.163444 4.458479 5.470935 1.217151 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 2.356262 2.356261 1.410083 0.000000 20 H 1.090373 2.216208 3.379136 3.383454 0.000000 21 H 2.216208 1.090373 2.268291 3.383452 2.759044 22 O 3.505639 2.508518 1.217153 2.240327 4.565772 23 O 2.508517 3.505637 3.404009 2.240328 2.929775 21 22 23 21 H 0.000000 22 O 2.929774 0.000000 23 O 4.565770 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): 1.1147934 0.7105079 0.5907338 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8161507863 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.909204960365E-01 A.U. after 11 cycles Convg = 0.5412D-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 -0.000856715 -0.000000856 0.000463418 2 6 -0.000576921 0.000001716 0.000295376 3 6 -0.000577134 -0.000001304 0.000295615 4 6 -0.000856196 0.000001350 0.000463120 5 6 -0.000971965 0.000001536 0.000528110 6 6 -0.000972388 -0.000000992 0.000528346 7 1 -0.000077587 -0.000000478 0.000042101 8 1 -0.000050458 -0.000001865 -0.000000305 9 1 -0.000050453 0.000001905 -0.000000189 10 1 -0.000077496 0.000000516 0.000042047 11 1 -0.000092775 0.000000483 0.000051632 12 1 -0.000092852 -0.000000439 0.000051683 13 1 -0.000025259 0.000000017 0.000033658 14 1 -0.000025371 -0.000000005 0.000033678 15 6 0.000568520 -0.000008150 -0.000299432 16 6 0.001696744 0.000011506 -0.001071375 17 6 0.001696736 -0.000012568 -0.001071417 18 6 0.000568539 0.000007817 -0.000299510 19 8 -0.000133794 0.000000067 0.000212400 20 1 0.000213640 -0.000012478 -0.000116557 21 1 0.000213661 0.000012338 -0.000116562 22 8 0.000239793 0.000022150 -0.000033014 23 8 0.000239730 -0.000022269 -0.000032822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696744 RMS 0.000457018 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 = 9.28609 # 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 -1.902643 1.409484 0.424087 2 6 0 -1.231809 0.760133 1.575212 3 6 0 -1.233099 -0.761680 1.574271 4 6 0 -1.904422 -1.408470 0.421989 5 6 0 -2.475940 -0.722505 -0.580679 6 6 0 -2.475099 0.725733 -0.579559 7 1 0 -1.905882 2.510986 0.443512 8 1 0 -0.164927 1.124889 1.607442 9 1 0 -0.166853 -1.128264 1.606654 10 1 0 -1.908958 -2.509996 0.439720 11 1 0 -2.972361 -1.228808 -1.421721 12 1 0 -2.971054 1.233912 -1.419743 13 1 0 -1.721201 1.128801 2.518744 14 1 0 -1.723658 -1.130701 2.517061 15 6 0 1.561769 1.136496 -0.348676 16 6 0 0.737946 0.674784 -1.509787 17 6 0 0.737340 -0.674428 -1.509994 18 6 0 1.560743 -1.137234 -0.349017 19 8 0 2.048267 -0.000692 0.328387 20 1 0 0.246343 1.380107 -2.180428 21 1 0 0.245101 -1.379104 -2.180846 22 8 0 1.871029 -2.222818 0.105572 23 8 0 1.873050 2.221660 0.106234 --------------------------------------------------------------------- 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 2.546600 1.482149 0.000000 5 C 2.425614 2.897231 2.487971 1.342582 0.000000 6 C 1.342582 2.487970 2.897231 2.425612 1.448239 7 H 1.101678 2.191029 3.527265 3.919516 3.439389 8 H 2.121551 1.127973 2.168233 3.293789 3.679881 9 H 3.294176 2.168217 1.127968 2.121577 3.206392 10 H 3.919516 3.527267 2.191027 1.101678 2.134902 11 H 3.392917 3.995875 3.495598 2.138233 1.100058 12 H 2.138232 3.495597 3.995873 3.392914 2.185574 13 H 2.121153 1.125021 2.168915 3.296619 3.688277 14 H 3.296228 2.168928 1.125024 2.121122 3.213806 15 C 3.560033 3.412781 3.887426 4.368668 4.451158 16 C 3.354454 3.661208 3.931903 3.879925 3.625565 17 C 3.879802 3.931159 3.661001 3.354144 3.345311 18 C 4.367894 3.886001 3.412568 3.560250 4.064538 19 O 4.196122 3.590588 3.591474 4.196945 4.670745 20 H 3.376759 4.083398 4.568781 4.378873 3.793547 21 H 4.378893 4.567885 4.082547 3.375805 3.224239 22 O 5.247444 4.548125 3.731971 3.875218 4.649518 23 O 3.875115 3.732842 4.550122 5.248508 5.296572 6 7 8 9 10 6 C 0.000000 7 H 2.134903 0.000000 8 H 3.206118 2.511359 0.000000 9 H 3.680330 4.197769 2.253154 0.000000 10 H 3.439388 5.020984 4.197333 2.511144 0.000000 11 H 2.185575 4.313065 4.753672 4.129411 2.497445 12 H 1.100058 2.497444 4.129175 4.754208 4.313062 13 H 3.214079 2.500226 1.803462 2.888295 4.195049 14 H 3.687827 4.194604 2.888726 1.803466 2.500427 15 C 4.064276 3.813317 2.609216 3.455516 5.095529 16 C 3.345382 3.765214 3.276414 3.712392 4.577063 17 C 3.625731 4.577080 3.710799 3.276740 3.764783 18 C 4.451046 5.094614 3.452950 2.609466 3.813844 19 O 4.670428 4.685837 2.793052 2.795021 4.687070 20 H 3.224475 3.577152 3.818670 4.561211 5.161725 21 H 3.793936 5.162052 4.559521 3.818086 3.575787 22 O 5.296432 6.065324 4.196173 2.757582 3.805579 23 O 4.649141 3.804969 2.758601 4.199340 6.066577 11 12 13 14 15 11 H 0.000000 12 H 2.462721 0.000000 13 H 4.759305 4.133383 0.000000 14 H 4.133145 4.758763 2.259505 0.000000 15 C 5.225364 4.658666 4.358904 4.913926 0.000000 16 C 4.171066 3.751988 4.741581 5.053195 1.496678 17 C 3.751935 4.171582 5.052404 4.741505 2.303864 18 C 4.659196 5.225511 4.912241 4.359098 2.273730 19 O 5.456908 5.456536 4.503588 4.504957 1.410067 20 H 4.212141 3.309330 5.100647 5.679038 2.268261 21 H 3.309218 4.213168 5.678211 5.099809 3.379158 22 O 5.174854 6.141770 5.473652 4.464278 3.403964 23 O 6.141529 5.173934 4.464659 5.476013 1.217136 16 17 18 19 20 16 C 0.000000 17 C 1.349212 0.000000 18 C 2.303865 1.496679 0.000000 19 O 2.356288 2.356287 1.410064 0.000000 20 H 1.090372 2.216230 3.379159 3.383443 0.000000 21 H 2.216230 1.090372 2.268262 3.383441 2.759212 22 O 3.505619 2.508548 1.217137 2.240290 4.565793 23 O 2.508548 3.505617 3.403961 2.240291 2.929711 21 22 23 21 H 0.000000 22 O 2.929710 0.000000 23 O 4.565792 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): 1.1130919 0.7056438 0.5878516 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3241994709 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912211443884E-01 A.U. after 11 cycles Convg = 0.5812D-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 -0.000800928 -0.000001474 0.000430088 2 6 -0.000518193 0.000001809 0.000259993 3 6 -0.000518435 -0.000001429 0.000260252 4 6 -0.000800437 0.000001936 0.000429800 5 6 -0.000950405 0.000000980 0.000515024 6 6 -0.000950808 -0.000000455 0.000515255 7 1 -0.000071334 -0.000000382 0.000038487 8 1 -0.000045718 -0.000001682 -0.000002797 9 1 -0.000045714 0.000001716 -0.000002677 10 1 -0.000071248 0.000000417 0.000038434 11 1 -0.000092207 0.000000531 0.000051639 12 1 -0.000092281 -0.000000488 0.000051690 13 1 -0.000020612 -0.000000149 0.000030379 14 1 -0.000020729 0.000000161 0.000030402 15 6 0.000533784 -0.000008205 -0.000280687 16 6 0.001633640 0.000011705 -0.001013709 17 6 0.001633640 -0.000012734 -0.001013757 18 6 0.000533796 0.000007895 -0.000280749 19 8 -0.000163627 0.000000078 0.000209645 20 1 0.000206274 -0.000012804 -0.000108872 21 1 0.000206296 0.000012670 -0.000108877 22 8 0.000207630 0.000022402 -0.000024563 23 8 0.000207615 -0.000022499 -0.000024400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633640 RMS 0.000435624 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 = 9.55143 # 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 -1.911050 1.409474 0.428559 2 6 0 -1.237133 0.760132 1.577854 3 6 0 -1.238425 -0.761676 1.576916 4 6 0 -1.912824 -1.408455 0.426459 5 6 0 -2.486098 -0.722492 -0.575172 6 6 0 -2.485261 0.725726 -0.574049 7 1 0 -1.914726 2.510958 0.448254 8 1 0 -0.170100 1.124766 1.606868 9 1 0 -0.172029 -1.128137 1.606095 10 1 0 -1.917792 -2.509963 0.444456 11 1 0 -2.984275 -1.228774 -1.415181 12 1 0 -2.982977 1.233884 -1.413197 13 1 0 -1.723763 1.128846 2.522783 14 1 0 -1.726236 -1.130743 2.521101 15 6 0 1.567455 1.136479 -0.351502 16 6 0 0.755113 0.674758 -1.520724 17 6 0 0.754508 -0.674412 -1.520931 18 6 0 1.566428 -1.137220 -0.351844 19 8 0 2.047089 -0.000692 0.330432 20 1 0 0.270774 1.380177 -2.196530 21 1 0 0.269532 -1.379189 -2.196949 22 8 0 1.872652 -2.222789 0.105489 23 8 0 1.874673 2.221630 0.106152 --------------------------------------------------------------------- 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 2.546575 1.482123 0.000000 5 C 2.425579 2.897173 2.487912 1.342554 0.000000 6 C 1.342555 2.487910 2.897173 2.425578 1.448219 7 H 1.101666 2.191009 3.527236 3.919474 3.439341 8 H 2.121409 1.127988 2.168151 3.293579 3.679335 9 H 3.293972 2.168134 1.127983 2.121435 3.205837 10 H 3.919475 3.527239 2.191007 1.101666 2.134869 11 H 3.392866 3.995812 3.495542 2.138207 1.100053 12 H 2.138206 3.495541 3.995810 3.392863 2.185540 13 H 2.121226 1.125011 2.168937 3.296698 3.688621 14 H 3.296300 2.168950 1.125014 2.121195 3.214182 15 C 3.575334 3.424874 3.898044 4.381124 4.465097 16 C 3.383480 3.684769 3.953847 3.905021 3.654015 17 C 3.904906 3.953102 3.684569 3.383165 3.376137 18 C 4.380357 3.896618 3.424667 3.575544 4.079809 19 O 4.202982 3.594583 3.595472 4.203799 4.678771 20 H 3.413547 4.111473 4.593920 4.407338 3.827579 21 H 4.407365 4.593025 4.110634 3.412595 3.264186 22 O 5.254913 4.553728 3.738817 3.885356 4.659710 23 O 3.885260 3.739682 4.555726 5.255973 5.305505 6 7 8 9 10 6 C 0.000000 7 H 2.134869 0.000000 8 H 3.205558 2.511501 0.000000 9 H 3.679793 4.197690 2.252904 0.000000 10 H 3.439340 5.020923 4.197247 2.511282 0.000000 11 H 2.185540 4.312994 4.753052 4.128797 2.497415 12 H 1.100053 2.497414 4.128556 4.753599 4.312991 13 H 3.214460 2.500074 1.803548 2.888281 4.194999 14 H 3.688164 4.194546 2.888720 1.803553 2.500279 15 C 4.079553 3.828105 2.618099 3.462149 5.106568 16 C 3.376214 3.791642 3.292470 3.726529 4.598783 17 C 3.654186 4.598813 3.724925 3.292814 3.791198 18 C 4.464989 5.105663 3.459575 2.618365 3.828616 19 O 4.678457 4.692360 2.794972 2.796950 4.693583 20 H 3.264426 3.612472 3.837373 4.576862 5.186310 21 H 3.827971 5.186649 4.575160 3.836815 3.611102 22 O 5.305367 6.072074 4.199179 2.762391 3.816390 23 O 4.659338 3.815795 2.763395 4.202351 6.073320 11 12 13 14 15 11 H 0.000000 12 H 2.462659 0.000000 13 H 4.759707 4.133835 0.000000 14 H 4.133593 4.759156 2.259591 0.000000 15 C 5.238709 4.673662 4.369632 4.923468 0.000000 16 C 4.197332 3.781204 4.764554 5.074769 1.496718 17 C 3.781137 4.197857 5.073971 4.764488 2.303861 18 C 4.674180 5.238864 4.921777 4.369838 2.273700 19 O 5.465342 5.464978 4.505728 4.507108 1.410050 20 H 4.244110 3.349912 5.129645 5.705156 2.268237 21 H 3.349783 4.245143 5.704326 5.128822 3.379181 22 O 5.185580 6.150784 5.478227 4.469870 3.403920 23 O 6.150538 5.184673 4.470238 5.480596 1.217121 16 17 18 19 20 16 C 0.000000 17 C 1.349170 0.000000 18 C 2.303862 1.496719 0.000000 19 O 2.356313 2.356312 1.410047 0.000000 20 H 1.090373 2.216251 3.379182 3.383434 0.000000 21 H 2.216251 1.090373 2.268238 3.383433 2.759365 22 O 3.505602 2.508577 1.217122 2.240255 4.565815 23 O 2.508576 3.505600 3.403918 2.240256 2.929656 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): 1.1114655 0.7008826 0.5850030 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8433787973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.915076512911E-01 A.U. after 11 cycles Convg = 0.6382D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=3.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.20D-03 Max=4.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.73D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.67D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.98D-06 Max=4.65D-05 LinEq1: Iter= 7 NonCon= 46 RMS=9.17D-07 Max=8.53D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.17D-07 Max=1.06D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749061 -0.000002084 0.000399437 2 6 -0.000464142 0.000001932 0.000227636 3 6 -0.000464406 -0.000001582 0.000227907 4 6 -0.000748602 0.000002517 0.000399162 5 6 -0.000924605 0.000000386 0.000500409 6 6 -0.000924995 0.000000122 0.000500640 7 1 -0.000065772 -0.000000330 0.000035295 8 1 -0.000041403 -0.000001550 -0.000005147 9 1 -0.000041400 0.000001578 -0.000005023 10 1 -0.000065689 0.000000363 0.000035242 11 1 -0.000090948 0.000000593 0.000051347 12 1 -0.000091019 -0.000000554 0.000051400 13 1 -0.000016250 -0.000000291 0.000027340 14 1 -0.000016374 0.000000304 0.000027366 15 6 0.000500525 -0.000008220 -0.000263053 16 6 0.001569996 0.000011835 -0.000956740 17 6 0.001570007 -0.000012828 -0.000956794 18 6 0.000500525 0.000007923 -0.000263120 19 8 -0.000188776 0.000000085 0.000203991 20 1 0.000198742 -0.000013056 -0.000101331 21 1 0.000198767 0.000012926 -0.000101335 22 8 0.000177431 0.000022731 -0.000017376 23 8 0.000177450 -0.000022801 -0.000017253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570007 RMS 0.000414721 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 = 9.81677 # 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 -1.919310 1.409463 0.432928 2 6 0 -1.242134 0.760131 1.580280 3 6 0 -1.243429 -0.761671 1.579345 4 6 0 -1.921079 -1.408440 0.430824 5 6 0 -2.496462 -0.722479 -0.569565 6 6 0 -2.495630 0.725719 -0.568439 7 1 0 -1.923306 2.510931 0.452830 8 1 0 -0.174965 1.124655 1.605974 9 1 0 -0.176897 -1.128022 1.605218 10 1 0 -1.926361 -2.509932 0.449025 11 1 0 -2.996605 -1.228743 -1.408409 12 1 0 -2.995318 1.233860 -1.406419 13 1 0 -1.725892 1.128880 2.526659 14 1 0 -1.728380 -1.130775 2.524978 15 6 0 1.573058 1.136465 -0.354275 16 6 0 0.772418 0.674734 -1.531586 17 6 0 0.771813 -0.674399 -1.531793 18 6 0 1.572031 -1.137209 -0.354618 19 8 0 2.045662 -0.000691 0.332541 20 1 0 0.295419 1.380238 -2.212506 21 1 0 0.294179 -1.379266 -2.212928 22 8 0 1.874110 -2.222762 0.105462 23 8 0 1.876131 2.221603 0.106127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482099 0.000000 3 C 2.546549 1.521803 0.000000 4 C 2.817905 2.546550 1.482099 0.000000 5 C 2.425546 2.897120 2.487858 1.342529 0.000000 6 C 1.342530 2.487856 2.897121 2.425545 1.448199 7 H 1.101655 2.190991 3.527208 3.919434 3.439294 8 H 2.121295 1.128001 2.168075 3.293397 3.678888 9 H 3.293798 2.168058 1.127995 2.121322 3.205390 10 H 3.919435 3.527211 2.190989 1.101655 2.134836 11 H 3.392818 3.995754 3.495490 2.138183 1.100048 12 H 2.138182 3.495489 3.995753 3.392816 2.185508 13 H 2.121285 1.125003 2.168954 3.296758 3.688890 14 H 3.296353 2.168967 1.125006 2.121253 3.214475 15 C 3.590383 3.436486 3.908248 4.393394 4.479175 16 C 3.412411 3.708022 3.975524 3.930089 3.682834 17 C 3.929982 3.974778 3.707829 3.412089 3.407319 18 C 4.392634 3.906821 3.436285 3.590585 4.095221 19 O 4.209468 3.597959 3.598852 4.210279 4.686754 20 H 3.450247 4.139303 4.618870 4.435852 3.862030 21 H 4.435887 4.617976 4.138477 3.449296 3.304495 22 O 5.262161 4.558916 3.745153 3.895182 4.669948 23 O 3.895093 3.746012 4.560916 5.263217 5.314485 6 7 8 9 10 6 C 0.000000 7 H 2.134837 0.000000 8 H 3.205106 2.511613 0.000000 9 H 3.679356 4.197610 2.252678 0.000000 10 H 3.439293 5.020865 4.197158 2.511390 0.000000 11 H 2.185508 4.312927 4.752540 4.128298 2.497384 12 H 1.100048 2.497383 4.128053 4.753098 4.312924 13 H 3.214758 2.499961 1.803622 2.888260 4.194962 14 H 3.688424 4.194499 2.888708 1.803626 2.500170 15 C 4.094972 3.842543 2.626462 3.468408 5.117365 16 C 3.407402 3.817913 3.308209 3.740411 4.620425 17 C 3.683010 4.620468 3.738792 3.308575 3.817455 18 C 4.479071 5.116472 3.465825 2.626745 3.843040 19 O 4.686445 4.698450 2.796287 2.798277 4.699662 20 H 3.304740 3.647633 3.855824 4.592328 5.210900 21 H 3.862426 5.211251 4.590613 3.855292 3.646257 22 O 5.314349 6.078560 4.201839 2.766650 3.826758 23 O 4.669583 3.826178 2.767640 4.205020 6.079798 11 12 13 14 15 11 H 0.000000 12 H 2.462604 0.000000 13 H 4.760027 4.134194 0.000000 14 H 4.133948 4.759465 2.259657 0.000000 15 C 5.252354 4.688981 4.379830 4.932542 0.000000 16 C 4.224208 3.811053 4.787187 5.096035 1.496756 17 C 3.810971 4.224743 5.095232 4.787133 2.303859 18 C 4.689487 5.252516 4.930843 4.380049 2.273674 19 O 5.473891 5.473534 4.507184 4.508577 1.410034 20 H 4.276772 3.391188 5.158349 5.731031 2.268217 21 H 3.391042 4.277811 5.730198 5.157543 3.379204 22 O 5.196513 6.159980 5.482309 4.474867 3.403880 23 O 6.159729 5.195618 4.475220 5.484687 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 2.356335 1.410031 0.000000 20 H 1.090374 2.216271 3.379205 3.383428 0.000000 21 H 2.216271 1.090374 2.268218 3.383426 2.759504 22 O 3.505587 2.508604 1.217108 2.240222 4.565836 23 O 2.508603 3.505585 3.403877 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): 1.1099134 0.6962224 0.5821881 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3736163007 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.917802858437E-01 A.U. after 11 cycles Convg = 0.7028D-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 -0.000700391 -0.000002689 0.000371010 2 6 -0.000414400 0.000002086 0.000198038 3 6 -0.000414687 -0.000001762 0.000198323 4 6 -0.000699950 0.000003094 0.000370738 5 6 -0.000895202 -0.000000225 0.000484468 6 6 -0.000895573 0.000000713 0.000484695 7 1 -0.000060766 -0.000000307 0.000032445 8 1 -0.000037483 -0.000001459 -0.000007310 9 1 -0.000037479 0.000001481 -0.000007185 10 1 -0.000060688 0.000000339 0.000032394 11 1 -0.000089097 0.000000665 0.000050795 12 1 -0.000089164 -0.000000628 0.000050848 13 1 -0.000012202 -0.000000418 0.000024498 14 1 -0.000012330 0.000000431 0.000024529 15 6 0.000468524 -0.000008173 -0.000246405 16 6 0.001505628 0.000011907 -0.000900391 17 6 0.001505638 -0.000012869 -0.000900441 18 6 0.000468524 0.000007897 -0.000246461 19 8 -0.000209553 0.000000098 0.000195894 20 1 0.000191070 -0.000013248 -0.000093928 21 1 0.000191092 0.000013122 -0.000093929 22 8 0.000149219 0.000023128 -0.000011367 23 8 0.000149270 -0.000023183 -0.000011261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505638 RMS 0.000394185 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 = 10.08212 # 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 -1.927437 1.409453 0.437202 2 6 0 -1.246824 0.760131 1.582496 3 6 0 -1.248123 -0.761667 1.581564 4 6 0 -1.929200 -1.408425 0.435096 5 6 0 -2.507006 -0.722467 -0.563867 6 6 0 -2.506178 0.725712 -0.562738 7 1 0 -1.931657 2.510906 0.457261 8 1 0 -0.179533 1.124553 1.604754 9 1 0 -0.181468 -1.127918 1.604017 10 1 0 -1.934700 -2.509902 0.453450 11 1 0 -3.009311 -1.228715 -1.401421 12 1 0 -3.008033 1.233839 -1.399424 13 1 0 -1.727588 1.128907 2.530382 14 1 0 -1.730094 -1.130799 2.528703 15 6 0 1.578580 1.136451 -0.356999 16 6 0 0.789853 0.674712 -1.542366 17 6 0 0.789249 -0.674388 -1.542573 18 6 0 1.577553 -1.137199 -0.357343 19 8 0 2.043999 -0.000691 0.334699 20 1 0 0.320265 1.380293 -2.228342 21 1 0 0.319026 -1.379336 -2.228765 22 8 0 1.875402 -2.222737 0.105489 23 8 0 1.877424 2.221577 0.106154 --------------------------------------------------------------------- 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 2.546527 1.482077 0.000000 5 C 2.425515 2.897072 2.487810 1.342506 0.000000 6 C 1.342507 2.487808 2.897073 2.425514 1.448179 7 H 1.101644 2.190974 3.527182 3.919395 3.439248 8 H 2.121206 1.128011 2.168006 3.293238 3.678523 9 H 3.293648 2.167988 1.128006 2.121233 3.205033 10 H 3.919395 3.527185 2.190972 1.101644 2.134805 11 H 3.392774 3.995701 3.495443 2.138160 1.100043 12 H 2.138160 3.495441 3.995700 3.392772 2.185478 13 H 2.121332 1.124997 2.168966 3.296805 3.689099 14 H 3.296392 2.168980 1.125000 2.121299 3.214702 15 C 3.605196 3.447632 3.918052 4.405489 4.493371 16 C 3.441250 3.730967 3.996933 3.955132 3.711987 17 C 3.955033 3.996185 3.730782 3.440923 3.438818 18 C 4.404735 3.916624 3.447438 3.605391 4.110751 19 O 4.215604 3.600745 3.601642 4.216410 4.694681 20 H 3.486853 4.166877 4.643622 4.464409 3.896863 21 H 4.464451 4.642727 4.166063 3.485903 3.345119 22 O 5.269196 4.563699 3.750991 3.904708 4.680208 23 O 3.904626 3.751845 4.565701 5.270247 5.323490 6 7 8 9 10 6 C 0.000000 7 H 2.134805 0.000000 8 H 3.204742 2.511703 0.000000 9 H 3.679001 4.197529 2.252472 0.000000 10 H 3.439247 5.020811 4.197068 2.511475 0.000000 11 H 2.185479 4.312865 4.752116 4.127894 2.497353 12 H 1.100043 2.497353 4.127644 4.752686 4.312862 13 H 3.214990 2.499879 1.803685 2.888234 4.194934 14 H 3.688624 4.194463 2.888691 1.803689 2.500092 15 C 4.110509 3.856671 2.634308 3.474294 5.127949 16 C 3.438909 3.844052 3.323617 3.754019 4.642008 17 C 3.712168 4.642065 3.752386 3.324005 3.843581 18 C 4.493271 5.127066 3.471700 2.634610 3.857152 19 O 4.694376 4.704145 2.797018 2.799020 4.705347 20 H 3.345369 3.682650 3.873994 4.607584 5.235503 21 H 3.897262 5.235866 4.605854 3.873490 3.681269 22 O 5.323356 6.084803 4.204154 2.770366 3.836720 23 O 4.679850 3.836155 2.771342 4.207344 6.086033 11 12 13 14 15 11 H 0.000000 12 H 2.462555 0.000000 13 H 4.760281 4.134481 0.000000 14 H 4.134230 4.759708 2.259708 0.000000 15 C 5.266267 4.704589 4.389507 4.941156 0.000000 16 C 4.251653 3.841484 4.809478 5.116992 1.496792 17 C 3.841387 4.252196 5.116180 4.809437 2.303859 18 C 4.705081 5.266437 4.939448 4.389741 2.273651 19 O 5.482526 5.482178 4.507980 4.509387 1.410019 20 H 4.310081 3.433093 5.186748 5.756651 2.268202 21 H 3.432930 4.311126 5.755814 5.185958 3.379226 22 O 5.207617 6.169329 5.485906 4.479274 3.403843 23 O 6.169074 5.206735 4.479611 5.488292 1.217094 16 17 18 19 20 16 C 0.000000 17 C 1.349101 0.000000 18 C 2.303860 1.496793 0.000000 19 O 2.356358 2.356357 1.410016 0.000000 20 H 1.090376 2.216289 3.379227 3.383423 0.000000 21 H 2.216289 1.090376 2.268203 3.383422 2.759629 22 O 3.505575 2.508629 1.217095 2.240191 4.565856 23 O 2.508629 3.505573 3.403841 2.240191 2.929570 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): 1.1084349 0.6916613 0.5794071 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9148121663 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920392586483E-01 A.U. after 11 cycles Convg = 0.7364D-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 -0.000654395 -0.000003285 0.000344468 2 6 -0.000368620 0.000002260 0.000170960 3 6 -0.000368923 -0.000001959 0.000171257 4 6 -0.000653981 0.000003666 0.000344204 5 6 -0.000862805 -0.000000823 0.000467405 6 6 -0.000863166 0.000001290 0.000467634 7 1 -0.000056204 -0.000000305 0.000029869 8 1 -0.000033929 -0.000001395 -0.000009263 9 1 -0.000033925 0.000001413 -0.000009134 10 1 -0.000056129 0.000000335 0.000029818 11 1 -0.000086751 0.000000746 0.000050019 12 1 -0.000086816 -0.000000711 0.000050073 13 1 -0.000008481 -0.000000533 0.000021823 14 1 -0.000008615 0.000000546 0.000021857 15 6 0.000437673 -0.000008096 -0.000230574 16 6 0.001440533 0.000011945 -0.000844706 17 6 0.001440541 -0.000012872 -0.000844752 18 6 0.000437675 0.000007836 -0.000230623 19 8 -0.000226298 0.000000102 0.000185809 20 1 0.000183292 -0.000013393 -0.000086669 21 1 0.000183313 0.000013271 -0.000086669 22 8 0.000122967 0.000023568 -0.000006445 23 8 0.000123044 -0.000023605 -0.000006361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440541 RMS 0.000373955 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 = 10.34747 # 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 -1.935440 1.409443 0.441391 2 6 0 -1.251214 0.760130 1.584509 3 6 0 -1.252516 -0.761663 1.583581 4 6 0 -1.937198 -1.408410 0.439282 5 6 0 -2.517708 -0.722455 -0.558085 6 6 0 -2.516885 0.725706 -0.556954 7 1 0 -1.939808 2.510883 0.461568 8 1 0 -0.183813 1.124460 1.603204 9 1 0 -0.185752 -1.127822 1.602485 10 1 0 -1.942840 -2.509874 0.457749 11 1 0 -3.022355 -1.228690 -1.394232 12 1 0 -3.021088 1.233820 -1.392228 13 1 0 -1.728852 1.128928 2.533959 14 1 0 -1.731377 -1.130817 2.532281 15 6 0 1.584021 1.136439 -0.359676 16 6 0 0.807412 0.674692 -1.553054 17 6 0 0.806807 -0.674379 -1.553262 18 6 0 1.582994 -1.137191 -0.360020 19 8 0 2.042109 -0.000690 0.336892 20 1 0 0.345302 1.380340 -2.244026 21 1 0 0.344063 -1.379399 -2.244450 22 8 0 1.876526 -2.222714 0.105563 23 8 0 1.878549 2.221553 0.106230 --------------------------------------------------------------------- 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 2.425485 2.897028 2.487766 1.342485 0.000000 6 C 1.342485 2.487764 2.897029 2.425484 1.448161 7 H 1.101633 2.190957 3.527157 3.919357 3.439205 8 H 2.121136 1.128020 2.167941 3.293099 3.678223 9 H 3.293517 2.167923 1.128014 2.121164 3.204747 10 H 3.919358 3.527160 2.190955 1.101633 2.134774 11 H 3.392734 3.995653 3.495399 2.138139 1.100039 12 H 2.138139 3.495397 3.995652 3.392731 2.185451 13 H 2.121369 1.124992 2.168974 3.296842 3.689261 14 H 3.296420 2.168988 1.124996 2.121336 3.214878 15 C 3.619785 3.458326 3.927466 4.417417 4.507664 16 C 3.470001 3.753603 4.018071 3.980151 3.741444 17 C 3.980060 4.017321 3.753427 3.469668 3.470604 18 C 4.416671 3.926035 3.458139 3.619972 4.126378 19 O 4.221409 3.602967 3.603869 4.222209 4.702538 20 H 3.523364 4.194186 4.668165 4.493002 3.932044 21 H 4.493052 4.667271 4.193386 3.522415 3.386021 22 O 5.276024 4.568084 3.756343 3.913943 4.690469 23 O 3.913869 3.757191 4.570089 5.277072 5.332502 6 7 8 9 10 6 C 0.000000 7 H 2.134774 0.000000 8 H 3.204451 2.511775 0.000000 9 H 3.678712 4.197448 2.252282 0.000000 10 H 3.439204 5.020759 4.196977 2.511543 0.000000 11 H 2.185451 4.312807 4.751763 4.127567 2.497323 12 H 1.100039 2.497322 4.127312 4.752346 4.312804 13 H 3.215171 2.499822 1.803738 2.888204 4.194915 14 H 3.688776 4.194434 2.888670 1.803742 2.500039 15 C 4.126142 3.870518 2.641643 3.479806 5.138339 16 C 3.470701 3.870079 3.338679 3.767341 4.663547 17 C 3.741630 4.663617 3.765691 3.339090 3.869595 18 C 4.507568 5.137468 3.477200 2.641965 3.870983 19 O 4.702237 4.709480 2.797184 2.799200 4.710672 20 H 3.386277 3.717538 3.891865 4.622612 5.260127 21 H 3.932446 5.260503 4.620866 3.891389 3.716151 22 O 5.332370 6.090819 4.206126 2.773546 3.846303 23 O 4.690119 3.845754 2.774506 4.209327 6.092042 11 12 13 14 15 11 H 0.000000 12 H 2.462511 0.000000 13 H 4.760483 4.134710 0.000000 14 H 4.134454 4.759899 2.259747 0.000000 15 C 5.280421 4.720453 4.398672 4.949317 0.000000 16 C 4.279627 3.872454 4.831422 5.137633 1.496824 17 C 3.872343 4.280180 5.136814 4.831395 2.303860 18 C 4.720933 5.280598 4.947599 4.398921 2.273630 19 O 5.491227 5.490887 4.508136 4.509559 1.410005 20 H 4.343996 3.475573 5.214831 5.782008 2.268190 21 H 3.475393 4.345048 5.781166 5.214059 3.379247 22 O 5.218861 6.178805 5.489022 4.483098 3.403809 23 O 6.178546 5.217992 4.483419 5.491419 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 2.356376 1.410002 0.000000 20 H 1.090379 2.216306 3.379248 3.383420 0.000000 21 H 2.216306 1.090379 2.268191 3.383419 2.759740 22 O 3.505564 2.508653 1.217083 2.240161 4.565875 23 O 2.508652 3.505563 3.403807 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): 1.1070295 0.6871973 0.5766598 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4668626966 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.922847616785E-01 A.U. after 11 cycles Convg = 0.6822D-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=9.18D-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 -0.000610684 -0.000003879 0.000319533 2 6 -0.000326505 0.000002455 0.000146187 3 6 -0.000326821 -0.000002174 0.000146492 4 6 -0.000610286 0.000004235 0.000319269 5 6 -0.000828072 -0.000001413 0.000449483 6 6 -0.000828419 0.000001859 0.000449708 7 1 -0.000052008 -0.000000316 0.000027521 8 1 -0.000030713 -0.000001362 -0.000010994 9 1 -0.000030707 0.000001375 -0.000010862 10 1 -0.000051936 0.000000344 0.000027472 11 1 -0.000083995 0.000000834 0.000049055 12 1 -0.000084055 -0.000000803 0.000049108 13 1 -0.000005082 -0.000000635 0.000019289 14 1 -0.000005220 0.000000648 0.000019327 15 6 0.000407905 -0.000007986 -0.000215472 16 6 0.001374883 0.000011962 -0.000789837 17 6 0.001374893 -0.000012855 -0.000789878 18 6 0.000407897 0.000007739 -0.000215513 19 8 -0.000239382 0.000000109 0.000174178 20 1 0.000175454 -0.000013507 -0.000079568 21 1 0.000175475 0.000013389 -0.000079567 22 8 0.000098642 0.000024043 -0.000002501 23 8 0.000098736 -0.000024063 -0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374893 RMS 0.000354027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 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 = 10.61281 # 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 -1.943327 1.409433 0.445501 2 6 0 -1.255311 0.760129 1.586322 3 6 0 -1.256618 -0.761659 1.585398 4 6 0 -1.945079 -1.408395 0.443388 5 6 0 -2.528550 -0.722443 -0.552225 6 6 0 -2.527731 0.725700 -0.551091 7 1 0 -1.947780 2.510860 0.465763 8 1 0 -0.187815 1.124372 1.601318 9 1 0 -0.189757 -1.127732 1.600621 10 1 0 -1.950800 -2.509847 0.461937 11 1 0 -3.035709 -1.228667 -1.386852 12 1 0 -3.034453 1.233804 -1.384841 13 1 0 -1.729688 1.128944 2.537396 14 1 0 -1.732234 -1.130830 2.535719 15 6 0 1.589382 1.136429 -0.362307 16 6 0 0.825088 0.674674 -1.563644 17 6 0 0.824484 -0.674372 -1.563852 18 6 0 1.588355 -1.137183 -0.362652 19 8 0 2.040003 -0.000689 0.339108 20 1 0 0.370522 1.380382 -2.259546 21 1 0 0.369285 -1.379457 -2.259972 22 8 0 1.877482 -2.222692 0.105683 23 8 0 1.879506 2.221531 0.106350 --------------------------------------------------------------------- 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 2.546483 1.482037 0.000000 5 C 2.425456 2.896988 2.487726 1.342466 0.000000 6 C 1.342466 2.487724 2.896989 2.425455 1.448143 7 H 1.101623 2.190941 3.527133 3.919320 3.439163 8 H 2.121083 1.128028 2.167881 3.292976 3.677978 9 H 3.293404 2.167863 1.128022 2.121112 3.204521 10 H 3.919321 3.527136 2.190939 1.101623 2.134744 11 H 3.392696 3.995609 3.495358 2.138119 1.100034 12 H 2.138119 3.495357 3.995608 3.392694 2.185426 13 H 2.121400 1.124989 2.168980 3.296870 3.689386 14 H 3.296438 2.168995 1.124992 2.121366 3.215011 15 C 3.634160 3.468578 3.936497 4.429186 4.522039 16 C 3.498665 3.775930 4.038938 4.005144 3.771179 17 C 4.005062 4.038185 3.775762 3.498326 3.502647 18 C 4.428446 3.935064 3.468398 3.634338 4.142083 19 O 4.226899 3.604647 3.605555 4.227693 4.710316 20 H 3.559778 4.221225 4.692496 4.521630 3.967548 21 H 4.521688 4.691600 4.220438 3.558830 3.427173 22 O 5.282649 4.572079 3.761217 3.922894 4.700714 23 O 3.922828 3.762059 4.574088 5.283693 5.341504 6 7 8 9 10 6 C 0.000000 7 H 2.134744 0.000000 8 H 3.204218 2.511835 0.000000 9 H 3.678477 4.197368 2.252105 0.000000 10 H 3.439162 5.020710 4.196887 2.511596 0.000000 11 H 2.185426 4.312753 4.751469 4.127302 2.497292 12 H 1.100034 2.497292 4.127041 4.752065 4.312750 13 H 3.215311 2.499784 1.803784 2.888169 4.194904 14 H 3.688891 4.194411 2.888646 1.803788 2.500006 15 C 4.141855 3.884106 2.648471 3.484946 5.148553 16 C 3.502751 3.896007 3.353385 3.780364 4.685052 17 C 3.771370 4.685135 3.778695 3.353821 3.895509 18 C 4.521947 5.147693 3.482325 2.648813 3.884555 19 O 4.710020 4.714481 2.796803 2.798834 4.715662 20 H 3.427433 3.752308 3.909419 4.637395 5.284779 21 H 3.967954 5.285167 4.635632 3.908973 3.750915 22 O 5.341373 6.096622 4.207756 2.776194 3.855531 23 O 4.700371 3.854998 2.777139 4.210969 6.097838 11 12 13 14 15 11 H 0.000000 12 H 2.462472 0.000000 13 H 4.760645 4.134894 0.000000 14 H 4.134632 4.760048 2.259776 0.000000 15 C 5.294794 4.736550 4.407330 4.957031 0.000000 16 C 4.308099 3.903928 4.853017 5.157957 1.496854 17 C 3.903801 4.308662 5.157129 4.853004 2.303862 18 C 4.737016 5.294979 4.955302 4.407596 2.273612 19 O 5.499974 5.499643 4.507672 4.509112 1.409993 20 H 4.378486 3.518586 5.242590 5.807093 2.268182 21 H 3.518388 4.379545 5.806246 5.241836 3.379268 22 O 5.230219 6.188387 5.491663 4.486344 3.403779 23 O 6.188123 5.229364 4.486648 5.494072 1.217070 16 17 18 19 20 16 C 0.000000 17 C 1.349046 0.000000 18 C 2.303863 1.496855 0.000000 19 O 2.356395 2.356394 1.409990 0.000000 20 H 1.090382 2.216322 3.379269 3.383419 0.000000 21 H 2.216322 1.090382 2.268182 3.383418 2.759839 22 O 3.505555 2.508675 1.217071 2.240133 4.565893 23 O 2.508674 3.505553 3.403776 2.240133 2.929511 21 22 23 21 H 0.000000 22 O 2.929510 0.000000 23 O 4.565892 4.444224 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1056973 0.6828287 0.5739462 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0296822993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925169998014E-01 A.U. after 11 cycles Convg = 0.6953D-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 -0.000569015 -0.000004472 0.000296018 2 6 -0.000287760 0.000002669 0.000123520 3 6 -0.000288092 -0.000002405 0.000123836 4 6 -0.000568632 0.000004806 0.000295758 5 6 -0.000791619 -0.000001984 0.000430946 6 6 -0.000791957 0.000002407 0.000431171 7 1 -0.000048109 -0.000000337 0.000025360 8 1 -0.000027812 -0.000001345 -0.000012502 9 1 -0.000027803 0.000001354 -0.000012370 10 1 -0.000048038 0.000000363 0.000025309 11 1 -0.000080911 0.000000928 0.000047941 12 1 -0.000080972 -0.000000899 0.000047997 13 1 -0.000002001 -0.000000736 0.000016879 14 1 -0.000002141 0.000000748 0.000016923 15 6 0.000379196 -0.000007839 -0.000201052 16 6 0.001308985 0.000011966 -0.000736007 17 6 0.001308993 -0.000012824 -0.000736045 18 6 0.000379177 0.000007611 -0.000201087 19 8 -0.000249206 0.000000109 0.000161428 20 1 0.000167606 -0.000013600 -0.000072640 21 1 0.000167625 0.000013486 -0.000072638 22 8 0.000076193 0.000024546 0.000000601 23 8 0.000076293 -0.000024554 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308993 RMS 0.000334437 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 = 10.87816 # 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 -1.951102 1.409423 0.449536 2 6 0 -1.259123 0.760128 1.587938 3 6 0 -1.260435 -0.761655 1.587019 4 6 0 -1.952849 -1.408381 0.447420 5 6 0 -2.539517 -0.722432 -0.546291 6 6 0 -2.538703 0.725695 -0.545154 7 1 0 -1.955591 2.510839 0.469858 8 1 0 -0.191544 1.124290 1.599095 9 1 0 -0.193491 -1.127648 1.598420 10 1 0 -1.958600 -2.509821 0.466024 11 1 0 -3.049348 -1.228647 -1.379288 12 1 0 -3.048103 1.233790 -1.377269 13 1 0 -1.730097 1.128956 2.540694 14 1 0 -1.732665 -1.130839 2.539019 15 6 0 1.594662 1.136420 -0.364894 16 6 0 0.842877 0.674657 -1.574129 17 6 0 0.842273 -0.674367 -1.574338 18 6 0 1.593634 -1.137177 -0.365238 19 8 0 2.037687 -0.000688 0.341337 20 1 0 0.395922 1.380418 -2.274896 21 1 0 0.394685 -1.379510 -2.275323 22 8 0 1.878268 -2.222671 0.105845 23 8 0 1.880293 2.221511 0.106513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482018 0.000000 3 C 2.546461 1.521784 0.000000 4 C 2.817805 2.546462 1.482018 0.000000 5 C 2.425429 2.896951 2.487690 1.342448 0.000000 6 C 1.342448 2.487688 2.896953 2.425429 1.448127 7 H 1.101613 2.190927 3.527111 3.919285 3.439124 8 H 2.121045 1.128035 2.167824 3.292867 3.677777 9 H 3.293305 2.167805 1.128029 2.121074 3.204345 10 H 3.919286 3.527114 2.190924 1.101613 2.134715 11 H 3.392662 3.995568 3.495321 2.138101 1.100030 12 H 2.138101 3.495319 3.995568 3.392659 2.185403 13 H 2.121425 1.124986 2.168983 3.296891 3.689481 14 H 3.296450 2.168999 1.124990 2.121390 3.215112 15 C 3.648324 3.478395 3.945152 4.440799 4.536481 16 C 3.527240 3.797944 4.059528 4.030111 3.801170 17 C 4.030036 4.058772 3.797785 3.526895 3.534925 18 C 4.440066 3.943715 3.478223 3.648494 4.157851 19 O 4.232087 3.605802 3.606716 4.232875 4.718007 20 H 3.596094 4.247990 4.716607 4.550289 4.003355 21 H 4.550354 4.715709 4.247216 3.595147 3.468551 22 O 5.289074 4.575687 3.765620 3.931565 4.710926 23 O 3.931506 3.766456 4.577701 5.290114 5.350483 6 7 8 9 10 6 C 0.000000 7 H 2.134715 0.000000 8 H 3.204034 2.511884 0.000000 9 H 3.678288 4.197289 2.251939 0.000000 10 H 3.439123 5.020663 4.196797 2.511640 0.000000 11 H 2.185404 4.312702 4.751223 4.127090 2.497262 12 H 1.100030 2.497262 4.126823 4.751834 4.312699 13 H 3.215418 2.499761 1.803823 2.888131 4.194898 14 H 3.688975 4.194394 2.888619 1.803827 2.499989 15 C 4.157630 3.897453 2.654794 3.489712 5.158601 16 C 3.535036 3.921846 3.367722 3.793077 4.706527 17 C 3.801367 4.706625 3.791388 3.368184 3.921334 18 C 4.536394 5.157752 3.487076 2.655158 3.897886 19 O 4.717715 4.719169 2.795890 2.797937 4.720339 20 H 3.468817 3.786970 3.926643 4.651922 5.309461 21 H 4.003765 5.309862 4.650139 3.926229 3.785569 22 O 5.350354 6.102221 4.209046 2.778316 3.864419 23 O 4.710590 3.863902 2.779245 4.212271 6.103429 11 12 13 14 15 11 H 0.000000 12 H 2.462438 0.000000 13 H 4.760774 4.135041 0.000000 14 H 4.134773 4.760164 2.259798 0.000000 15 C 5.309365 4.752857 4.415486 4.964300 0.000000 16 C 4.337043 3.935874 4.874254 5.177955 1.496882 17 C 3.935732 4.337617 5.177118 4.874257 2.303864 18 C 4.753309 5.309558 4.962559 4.415769 2.273597 19 O 5.508753 5.508430 4.506602 4.508060 1.409981 20 H 4.413526 3.562098 5.270018 5.831901 2.268176 21 H 3.561882 4.414592 5.831048 5.269283 3.379287 22 O 5.241670 6.198054 5.493832 4.489016 3.403751 23 O 6.197786 5.240829 4.489302 5.496253 1.217059 16 17 18 19 20 16 C 0.000000 17 C 1.349023 0.000000 18 C 2.303865 1.496883 0.000000 19 O 2.356411 2.356410 1.409978 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 3.505547 2.508695 1.217060 2.240107 4.565909 23 O 2.508694 3.505545 3.403749 2.240108 2.929489 21 22 23 21 H 0.000000 22 O 2.929488 0.000000 23 O 4.565908 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): 1.1044384 0.6785542 0.5712662 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6032178706 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927362137598E-01 A.U. after 11 cycles Convg = 0.7260D-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 -0.000529258 -0.000005067 0.000273803 2 6 -0.000252139 0.000002901 0.000102792 3 6 -0.000252478 -0.000002652 0.000103112 4 6 -0.000528884 0.000005380 0.000273539 5 6 -0.000754000 -0.000002539 0.000412033 6 6 -0.000754332 0.000002942 0.000412261 7 1 -0.000044479 -0.000000365 0.000023360 8 1 -0.000025200 -0.000001348 -0.000013794 9 1 -0.000025188 0.000001354 -0.000013660 10 1 -0.000044409 0.000000389 0.000023310 11 1 -0.000077591 0.000001027 0.000046724 12 1 -0.000077650 -0.000001002 0.000046782 13 1 0.000000779 -0.000000829 0.000014579 14 1 0.000000635 0.000000842 0.000014627 15 6 0.000351540 -0.000007674 -0.000187293 16 6 0.001243236 0.000011973 -0.000683478 17 6 0.001243222 -0.000012798 -0.000683501 18 6 0.000351517 0.000007459 -0.000187309 19 8 -0.000256157 0.000000113 0.000147943 20 1 0.000159805 -0.000013686 -0.000065910 21 1 0.000159821 0.000013575 -0.000065907 22 8 0.000055550 0.000025075 0.000002970 23 8 0.000055660 -0.000025070 0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243236 RMS 0.000315250 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 = 11.14351 # 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 -1.958770 1.409413 0.453501 2 6 0 -1.262653 0.760128 1.589359 3 6 0 -1.263970 -0.761651 1.588445 4 6 0 -1.960512 -1.408367 0.451381 5 6 0 -2.550595 -0.722421 -0.540286 6 6 0 -2.549786 0.725690 -0.539145 7 1 0 -1.963254 2.510820 0.473862 8 1 0 -0.195006 1.124212 1.596531 9 1 0 -0.196958 -1.127568 1.595880 10 1 0 -1.966249 -2.509797 0.470019 11 1 0 -3.063252 -1.228628 -1.371546 12 1 0 -3.062018 1.233778 -1.369519 13 1 0 -1.730080 1.128966 2.543855 14 1 0 -1.732672 -1.130845 2.542182 15 6 0 1.599858 1.136411 -0.367435 16 6 0 0.860774 0.674641 -1.584503 17 6 0 0.860170 -0.674362 -1.584712 18 6 0 1.598830 -1.137172 -0.367780 19 8 0 2.035168 -0.000687 0.343571 20 1 0 0.421500 1.380449 -2.290069 21 1 0 0.420264 -1.379558 -2.290496 22 8 0 1.878880 -2.222652 0.106047 23 8 0 1.880908 2.221491 0.106715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482000 0.000000 3 C 2.546442 1.521780 0.000000 4 C 2.817781 2.546442 1.482001 0.000000 5 C 2.425404 2.896918 2.487657 1.342431 0.000000 6 C 1.342431 2.487655 2.896920 2.425403 1.448112 7 H 1.101604 2.190912 3.527089 3.919251 3.439086 8 H 2.121019 1.128042 2.167770 3.292770 3.677613 9 H 3.293218 2.167751 1.128036 2.121049 3.204209 10 H 3.919252 3.527092 2.190910 1.101603 2.134687 11 H 3.392630 3.995531 3.495287 2.138084 1.100026 12 H 2.138084 3.495285 3.995530 3.392627 2.185382 13 H 2.121445 1.124985 2.168985 3.296908 3.689553 14 H 3.296456 2.169001 1.124989 2.121410 3.215185 15 C 3.662281 3.487780 3.953432 4.452257 4.550978 16 C 3.555725 3.819640 4.079837 4.055046 3.831398 17 C 4.054979 4.079077 3.819491 3.555374 3.567415 18 C 4.451530 3.951991 3.487615 3.662443 4.173668 19 O 4.236981 3.606446 3.607366 4.237763 4.725603 20 H 3.632313 4.274475 4.740493 4.578976 4.039449 21 H 4.579048 4.739593 4.273715 3.631365 3.510137 22 O 5.295299 4.578911 3.769554 3.939956 4.721090 23 O 3.939906 3.770384 4.580930 5.296335 5.359426 6 7 8 9 10 6 C 0.000000 7 H 2.134687 0.000000 8 H 3.203891 2.511925 0.000000 9 H 3.678138 4.197212 2.251781 0.000000 10 H 3.439085 5.020619 4.196708 2.511675 0.000000 11 H 2.185382 4.312655 4.751018 4.126920 2.497233 12 H 1.100026 2.497233 4.126647 4.751643 4.312652 13 H 3.215499 2.499752 1.803856 2.888090 4.194898 14 H 3.689034 4.194381 2.888590 1.803861 2.499985 15 C 4.173455 3.910569 2.660611 3.494104 5.168490 16 C 3.567534 3.947601 3.381680 3.805469 4.727978 17 C 3.831600 4.728090 3.803758 3.382171 3.947073 18 C 4.550894 5.167654 3.491450 2.660998 3.910985 19 O 4.725316 4.723560 2.794455 2.796520 4.724718 20 H 3.510411 3.821531 3.943526 4.666180 5.334177 21 H 4.039863 5.334592 4.664376 3.943144 3.820122 22 O 5.359299 6.107622 4.209994 2.779913 3.872977 23 O 4.720763 3.872478 2.780826 4.213234 6.108821 11 12 13 14 15 11 H 0.000000 12 H 2.462407 0.000000 13 H 4.760878 4.135159 0.000000 14 H 4.134885 4.760253 2.259813 0.000000 15 C 5.324119 4.769355 4.423138 4.971125 0.000000 16 C 4.366436 3.968268 4.895127 5.197621 1.496907 17 C 3.968109 4.367021 5.196773 4.895146 2.303867 18 C 4.769792 5.324321 4.969370 4.423440 2.273584 19 O 5.517549 5.517235 4.504936 4.506413 1.409971 20 H 4.449096 3.606082 5.297108 5.856424 2.268172 21 H 3.605846 4.450170 5.855563 5.296392 3.379306 22 O 5.253193 6.207792 5.495529 4.491114 3.403726 23 O 6.207519 5.252367 4.491380 5.497964 1.217048 16 17 18 19 20 16 C 0.000000 17 C 1.349004 0.000000 18 C 2.303868 1.496908 0.000000 19 O 2.356425 2.356424 1.409968 0.000000 20 H 1.090390 2.216351 3.379307 3.383418 0.000000 21 H 2.216350 1.090390 2.268172 3.383417 2.760007 22 O 3.505540 2.508712 1.217049 2.240083 4.565925 23 O 2.508712 3.505538 3.403724 2.240084 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): 1.1032534 0.6743727 0.5686202 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1874576572 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929426948344E-01 A.U. after 11 cycles Convg = 0.6862D-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 -0.000491317 -0.000005672 0.000252787 2 6 -0.000219434 0.000003146 0.000083853 3 6 -0.000219780 -0.000002908 0.000084179 4 6 -0.000490950 0.000005966 0.000252521 5 6 -0.000715804 -0.000003082 0.000393009 6 6 -0.000716133 0.000003463 0.000393240 7 1 -0.000041065 -0.000000398 0.000021497 8 1 -0.000022862 -0.000001362 -0.000014884 9 1 -0.000022845 0.000001364 -0.000014749 10 1 -0.000040996 0.000000421 0.000021445 11 1 -0.000074087 0.000001133 0.000045429 12 1 -0.000074145 -0.000001111 0.000045488 13 1 0.000003276 -0.000000924 0.000012381 14 1 0.000003130 0.000000935 0.000012434 15 6 0.000324977 -0.000007476 -0.000174164 16 6 0.001178054 0.000011985 -0.000632512 17 6 0.001178040 -0.000012775 -0.000632534 18 6 0.000324953 0.000007278 -0.000174178 19 8 -0.000260631 0.000000114 0.000134063 20 1 0.000152102 -0.000013772 -0.000059395 21 1 0.000152116 0.000013664 -0.000059392 22 8 0.000036641 0.000025632 0.000004726 23 8 0.000036761 -0.000025619 0.000004756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178054 RMS 0.000296551 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 = 11.40886 # 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 -1.966332 1.409404 0.457397 2 6 0 -1.265905 0.760127 1.590586 3 6 0 -1.267227 -0.761647 1.589677 4 6 0 -1.968068 -1.408353 0.455273 5 6 0 -2.561774 -0.722411 -0.534211 6 6 0 -2.560970 0.725686 -0.533066 7 1 0 -1.970776 2.510801 0.477780 8 1 0 -0.198205 1.124137 1.593622 9 1 0 -0.200162 -1.127492 1.592997 10 1 0 -1.973758 -2.509774 0.473928 11 1 0 -3.077405 -1.228610 -1.363629 12 1 0 -3.076184 1.233767 -1.361592 13 1 0 -1.729635 1.128973 2.546878 14 1 0 -1.732252 -1.130848 2.545208 15 6 0 1.604970 1.136404 -0.369932 16 6 0 0.878775 0.674626 -1.594759 17 6 0 0.878171 -0.674360 -1.594968 18 6 0 1.603942 -1.137168 -0.370277 19 8 0 2.032450 -0.000686 0.345803 20 1 0 0.447255 1.380476 -2.305058 21 1 0 0.446019 -1.379602 -2.305487 22 8 0 1.879317 -2.222635 0.106287 23 8 0 1.881346 2.221474 0.106955 --------------------------------------------------------------------- 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 2.546424 1.481984 0.000000 5 C 2.425381 2.896887 2.487627 1.342416 0.000000 6 C 1.342416 2.487625 2.896889 2.425380 1.448098 7 H 1.101594 2.190899 3.527069 3.919219 3.439050 8 H 2.121005 1.128050 2.167719 3.292683 3.677482 9 H 3.293143 2.167699 1.128043 2.121035 3.204109 10 H 3.919220 3.527072 2.190897 1.101594 2.134660 11 H 3.392600 3.995496 3.495255 2.138069 1.100021 12 H 2.138069 3.495254 3.995496 3.392598 2.185363 13 H 2.121462 1.124984 2.168986 3.296921 3.689605 14 H 3.296457 2.169002 1.124988 2.121426 3.215237 15 C 3.676031 3.496732 3.961336 4.463558 4.565516 16 C 3.584114 3.841013 4.099858 4.079944 3.861846 17 C 4.079886 4.099093 3.840873 3.583756 3.600102 18 C 4.462839 3.959890 3.496576 3.676183 4.189521 19 O 4.241588 3.606586 3.607513 4.242364 4.733097 20 H 3.668433 4.300674 4.764148 4.607687 4.075818 21 H 4.607767 4.763245 4.299927 3.667483 3.551920 22 O 5.301321 4.581750 3.773018 3.948065 4.731194 23 O 3.948024 3.773841 4.583774 5.302353 5.368320 6 7 8 9 10 6 C 0.000000 7 H 2.134661 0.000000 8 H 3.203783 2.511961 0.000000 9 H 3.678019 4.197137 2.251630 0.000000 10 H 3.439049 5.020578 4.196620 2.511705 0.000000 11 H 2.185363 4.312611 4.750847 4.126789 2.497205 12 H 1.100021 2.497205 4.126508 4.751488 4.312607 13 H 3.215558 2.499753 1.803884 2.888046 4.194902 14 H 3.689073 4.194372 2.888559 1.803889 2.499993 15 C 4.189315 3.923460 2.665921 3.498116 5.178225 16 C 3.600228 3.973272 3.395249 3.817528 4.749401 17 C 3.862053 4.749529 3.815793 3.395769 3.972728 18 C 4.565437 5.177401 3.495444 2.666332 3.923858 19 O 4.732815 4.727663 2.792507 2.794591 4.728810 20 H 3.552200 3.855995 3.960055 4.680159 5.358929 21 H 4.076235 5.359357 4.678331 3.959707 3.854575 22 O 5.368195 6.112825 4.210599 2.780985 3.881210 23 O 4.730875 3.880729 2.781880 4.213854 6.114017 11 12 13 14 15 11 H 0.000000 12 H 2.462379 0.000000 13 H 4.760961 4.135253 0.000000 14 H 4.134972 4.760320 2.259823 0.000000 15 C 5.339041 4.786029 4.430285 4.977502 0.000000 16 C 4.396258 4.001088 4.915627 5.216946 1.496930 17 C 4.000911 4.396855 5.216085 4.915663 2.303870 18 C 4.786451 5.339252 4.975733 4.430607 2.273572 19 O 5.526352 5.526049 4.502681 4.504179 1.409961 20 H 4.485181 3.650517 5.323851 5.880653 2.268169 21 H 3.650262 4.486262 5.879784 5.323155 3.379324 22 O 5.264772 6.217586 5.496753 4.492634 3.403703 23 O 6.217307 5.263962 4.492879 5.499202 1.217038 16 17 18 19 20 16 C 0.000000 17 C 1.348986 0.000000 18 C 2.303871 1.496931 0.000000 19 O 2.356437 2.356436 1.409958 0.000000 20 H 1.090394 2.216364 3.379324 3.383418 0.000000 21 H 2.216363 1.090394 2.268170 3.383417 2.760079 22 O 3.505533 2.508728 1.217039 2.240061 4.565939 23 O 2.508728 3.505532 3.403701 2.240062 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): 1.1021430 0.6702839 0.5660087 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7824371841 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931367921233E-01 A.U. after 11 cycles Convg = 0.8664D-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 -0.000455188 -0.000006291 0.000232921 2 6 -0.000189452 0.000003408 0.000066572 3 6 -0.000189799 -0.000003181 0.000066899 4 6 -0.000454818 0.000006566 0.000232646 5 6 -0.000677488 -0.000003622 0.000374088 6 6 -0.000677813 0.000003981 0.000374320 7 1 -0.000037863 -0.000000435 0.000019761 8 1 -0.000020778 -0.000001389 -0.000015784 9 1 -0.000020755 0.000001389 -0.000015650 10 1 -0.000037794 0.000000456 0.000019709 11 1 -0.000070476 0.000001245 0.000044098 12 1 -0.000070533 -0.000001227 0.000044159 13 1 0.000005509 -0.000001017 0.000010278 14 1 0.000005361 0.000001029 0.000010337 15 6 0.000299567 -0.000007268 -0.000161689 16 6 0.001113906 0.000012014 -0.000583373 17 6 0.001113884 -0.000012772 -0.000583384 18 6 0.000299527 0.000007078 -0.000161698 19 8 -0.000263010 0.000000117 0.000120080 20 1 0.000144547 -0.000013865 -0.000053118 21 1 0.000144558 0.000013761 -0.000053113 22 8 0.000019390 0.000026212 0.000005960 23 8 0.000019517 -0.000026190 0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113906 RMS 0.000278426 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 = 11.67421 # 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 -1.973787 1.409396 0.461225 2 6 0 -1.268877 0.760127 1.591615 3 6 0 -1.270205 -0.761644 1.590712 4 6 0 -1.975516 -1.408340 0.459097 5 6 0 -2.573044 -0.722401 -0.528067 6 6 0 -2.572246 0.725682 -0.526918 7 1 0 -1.978161 2.510784 0.481616 8 1 0 -0.201141 1.124065 1.590363 9 1 0 -0.203104 -1.127420 1.589765 10 1 0 -1.981129 -2.509753 0.477754 11 1 0 -3.091794 -1.228594 -1.355536 12 1 0 -3.090586 1.233758 -1.353490 13 1 0 -1.728759 1.128978 2.549762 14 1 0 -1.731403 -1.130849 2.548094 15 6 0 1.609995 1.136398 -0.372383 16 6 0 0.896875 0.674613 -1.604891 17 6 0 0.896270 -0.674358 -1.605100 18 6 0 1.608965 -1.137165 -0.372729 19 8 0 2.029537 -0.000685 0.348028 20 1 0 0.473188 1.380500 -2.319860 21 1 0 0.471951 -1.379644 -2.320289 22 8 0 1.879574 -2.222619 0.106563 23 8 0 1.881604 2.221458 0.107232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481969 0.000000 3 C 2.546405 1.521771 0.000000 4 C 2.817737 2.546406 1.481969 0.000000 5 C 2.425359 2.896859 2.487600 1.342402 0.000000 6 C 1.342402 2.487597 2.896862 2.425358 1.448084 7 H 1.101586 2.190886 3.527049 3.919189 3.439016 8 H 2.121000 1.128057 2.167671 3.292604 3.677378 9 H 3.293077 2.167650 1.128051 2.121031 3.204039 10 H 3.919190 3.527053 2.190884 1.101585 2.134634 11 H 3.392573 3.995465 3.495226 2.138055 1.100017 12 H 2.138054 3.495224 3.995465 3.392570 2.185345 13 H 2.121475 1.124983 2.168986 3.296930 3.689641 14 H 3.296455 2.169002 1.124987 2.121438 3.215269 15 C 3.689570 3.505249 3.968861 4.474700 4.580085 16 C 3.612401 3.862052 4.119581 4.104798 3.892497 17 C 4.104749 4.118811 3.861923 3.612035 3.632967 18 C 4.473987 3.967409 3.505101 3.689712 4.205396 19 O 4.245910 3.606228 3.607162 4.246679 4.740482 20 H 3.704451 4.326580 4.787565 4.636419 4.112450 21 H 4.636507 4.786658 4.325848 3.703499 3.593887 22 O 5.307137 4.584200 3.776010 3.955888 4.741225 23 O 3.955857 3.776826 4.586231 5.308165 5.377156 6 7 8 9 10 6 C 0.000000 7 H 2.134635 0.000000 8 H 3.203705 2.511993 0.000000 9 H 3.677930 4.197064 2.251486 0.000000 10 H 3.439015 5.020539 4.196533 2.511729 0.000000 11 H 2.185345 4.312569 4.750705 4.126689 2.497178 12 H 1.100017 2.497178 4.126402 4.751364 4.312566 13 H 3.215599 2.499763 1.803909 2.888001 4.194910 14 H 3.689095 4.194366 2.888527 1.803914 2.500009 15 C 4.205199 3.936129 2.670718 3.501745 5.187804 16 C 3.633102 3.998858 3.408415 3.829243 4.770796 17 C 3.892710 4.770940 3.827482 3.408966 3.998297 18 C 4.580011 5.186994 3.499053 2.671155 3.936507 19 O 4.740205 4.731486 2.790051 2.792155 4.732620 20 H 3.594175 3.890363 3.976220 4.693847 5.383715 21 H 4.112871 5.384157 4.691994 3.975907 3.888932 22 O 5.377032 6.117833 4.210858 2.781527 3.889119 23 O 4.740915 3.888658 2.782405 4.214130 6.119015 11 12 13 14 15 11 H 0.000000 12 H 2.462354 0.000000 13 H 4.761025 4.135326 0.000000 14 H 4.135039 4.760368 2.259829 0.000000 15 C 5.354119 4.802865 4.436920 4.983426 0.000000 16 C 4.426494 4.034314 4.935741 5.235917 1.496951 17 C 4.034119 4.427103 5.235043 4.935795 2.303873 18 C 4.803270 5.354339 4.981642 4.437263 2.273563 19 O 5.535153 5.534860 4.499840 4.501359 1.409952 20 H 4.521768 3.695388 5.350239 5.904581 2.268167 21 H 3.695111 4.522858 5.903702 5.349562 3.379340 22 O 5.276392 6.227422 5.497498 4.493572 3.403682 23 O 6.227137 5.275598 4.493794 5.499963 1.217028 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 2.356446 1.409950 0.000000 20 H 1.090398 2.216376 3.379341 3.383419 0.000000 21 H 2.216376 1.090398 2.268168 3.383418 2.760144 22 O 3.505528 2.508743 1.217029 2.240041 4.565952 23 O 2.508742 3.505526 3.403680 2.240041 2.929441 21 22 23 21 H 0.000000 22 O 2.929440 0.000000 23 O 4.565951 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): 1.1011082 0.6662876 0.5634322 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3882387322 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933189135201E-01 A.U. after 11 cycles Convg = 0.8295D-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 -0.000420867 -0.000006932 0.000214177 2 6 -0.000162033 0.000003685 0.000050840 3 6 -0.000162374 -0.000003464 0.000051165 4 6 -0.000420503 0.000007191 0.000213898 5 6 -0.000639483 -0.000004160 0.000355467 6 6 -0.000639815 0.000004498 0.000355705 7 1 -0.000034851 -0.000000476 0.000018137 8 1 -0.000018935 -0.000001426 -0.000016509 9 1 -0.000018906 0.000001425 -0.000016375 10 1 -0.000034783 0.000000497 0.000018084 11 1 -0.000066805 0.000001362 0.000042757 12 1 -0.000066860 -0.000001349 0.000042820 13 1 0.000007495 -0.000001111 0.000008263 14 1 0.000007345 0.000001120 0.000008326 15 6 0.000275337 -0.000007036 -0.000149885 16 6 0.001051223 0.000012061 -0.000536277 17 6 0.001051197 -0.000012784 -0.000536290 18 6 0.000275301 0.000006861 -0.000149885 19 8 -0.000263639 0.000000111 0.000106239 20 1 0.000137185 -0.000013970 -0.000047095 21 1 0.000137194 0.000013868 -0.000047090 22 8 0.000003719 0.000026818 0.000006761 23 8 0.000003855 -0.000026789 0.000006765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051223 RMS 0.000260962 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 = 11.93956 # 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 -1.981134 1.409387 0.464987 2 6 0 -1.271570 0.760126 1.592446 3 6 0 -1.272904 -0.761640 1.591549 4 6 0 -1.982856 -1.408327 0.462854 5 6 0 -2.584396 -0.722392 -0.521855 6 6 0 -2.583604 0.725679 -0.520702 7 1 0 -1.985412 2.510767 0.485372 8 1 0 -0.203816 1.123996 1.586749 9 1 0 -0.205785 -1.127350 1.586180 10 1 0 -1.988365 -2.509732 0.481499 11 1 0 -3.106407 -1.228579 -1.347269 12 1 0 -3.105214 1.233751 -1.345212 13 1 0 -1.727449 1.128981 2.552502 14 1 0 -1.730122 -1.130848 2.550837 15 6 0 1.614928 1.136392 -0.374788 16 6 0 0.915070 0.674600 -1.614894 17 6 0 0.914465 -0.674358 -1.615104 18 6 0 1.613897 -1.137163 -0.375134 19 8 0 2.026430 -0.000684 0.350241 20 1 0 0.499299 1.380522 -2.334469 21 1 0 0.498061 -1.379682 -2.334898 22 8 0 1.879646 -2.222604 0.106875 23 8 0 1.881678 2.221443 0.107544 --------------------------------------------------------------------- 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 2.896834 2.487575 1.342389 0.000000 6 C 1.342389 2.487573 2.896836 2.425338 1.448072 7 H 1.101577 2.190874 3.527031 3.919160 3.438984 8 H 2.121004 1.128065 2.167624 3.292534 3.677298 9 H 3.293019 2.167603 1.128058 2.121036 3.203997 10 H 3.919161 3.527034 2.190872 1.101577 2.134609 11 H 3.392548 3.995436 3.495200 2.138042 1.100013 12 H 2.138042 3.495198 3.995436 3.392545 2.185329 13 H 2.121486 1.124983 2.168984 3.296937 3.689663 14 H 3.296449 2.169001 1.124987 2.121448 3.215285 15 C 3.702892 3.513325 3.976000 4.485676 4.594674 16 C 3.640579 3.882749 4.138997 4.129600 3.923338 17 C 4.129560 4.138220 3.882631 3.640204 3.665996 18 C 4.484971 3.974543 3.513186 3.703024 4.221283 19 O 4.249946 3.605372 3.606315 4.250708 4.747751 20 H 3.740365 4.352187 4.810735 4.665167 4.149336 21 H 4.665262 4.809824 4.351468 3.739410 3.636028 22 O 5.312742 4.586258 3.778523 3.963419 4.751169 23 O 3.963398 3.779333 4.588295 5.313766 5.385920 6 7 8 9 10 6 C 0.000000 7 H 2.134610 0.000000 8 H 3.203654 2.512021 0.000000 9 H 3.677865 4.196993 2.251346 0.000000 10 H 3.438983 5.020502 4.196447 2.511751 0.000000 11 H 2.185329 4.312531 4.750590 4.126619 2.497152 12 H 1.100013 2.497152 4.126324 4.751267 4.312527 13 H 3.215624 2.499780 1.803929 2.887953 4.194921 14 H 3.689103 4.194363 2.888494 1.803934 2.500034 15 C 4.221095 3.948573 2.674997 3.504984 5.197227 16 C 3.666140 4.024354 3.421167 3.840601 4.792157 17 C 3.923558 4.792318 3.838813 3.421750 4.023774 18 C 4.594604 5.196431 3.502271 2.675460 3.948931 19 O 4.747480 4.735032 2.787087 2.789212 4.736151 20 H 3.636325 3.924634 3.992008 4.707233 5.408532 21 H 4.149761 5.408989 4.705353 3.991731 3.923190 22 O 5.385798 6.122641 4.210768 2.781536 3.896702 23 O 4.750869 3.896262 2.782396 4.214058 6.123814 11 12 13 14 15 11 H 0.000000 12 H 2.462331 0.000000 13 H 4.761075 4.135382 0.000000 14 H 4.135087 4.760399 2.259832 0.000000 15 C 5.369340 4.819848 4.443035 4.988889 0.000000 16 C 4.457128 4.067930 4.955457 5.254522 1.496969 17 C 4.067715 4.457750 5.253634 4.955530 2.303876 18 C 4.820236 5.369570 4.987088 4.443400 2.273555 19 O 5.543942 5.543659 4.496410 4.497953 1.409944 20 H 4.558847 3.740679 5.376259 5.928196 2.268166 21 H 3.740379 4.559945 5.927307 5.375604 3.379357 22 O 5.288038 6.237288 5.497758 4.493918 3.403664 23 O 6.236997 5.287261 4.494118 5.500240 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 2.356455 1.409942 0.000000 20 H 1.090403 2.216388 3.379358 3.383419 0.000000 21 H 2.216388 1.090403 2.268167 3.383418 2.760204 22 O 3.505522 2.508755 1.217020 2.240023 4.565964 23 O 2.508754 3.505521 3.403662 2.240023 2.929428 21 22 23 21 H 0.000000 22 O 2.929427 0.000000 23 O 4.565963 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): 1.1001502 0.6623840 0.5608919 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0049855024 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934895217590E-01 A.U. after 11 cycles Convg = 0.8062D-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 -0.000388390 -0.000007597 0.000196539 2 6 -0.000137049 0.000003976 0.000036565 3 6 -0.000137380 -0.000003758 0.000036886 4 6 -0.000388014 0.000007842 0.000196247 5 6 -0.000602158 -0.000004703 0.000337325 6 6 -0.000602477 0.000005020 0.000337558 7 1 -0.000032024 -0.000000521 0.000016622 8 1 -0.000017320 -0.000001470 -0.000017075 9 1 -0.000017284 0.000001467 -0.000016943 10 1 -0.000031955 0.000000540 0.000016568 11 1 -0.000063119 0.000001488 0.000041430 12 1 -0.000063173 -0.000001478 0.000041496 13 1 0.000009253 -0.000001208 0.000006336 14 1 0.000009104 0.000001215 0.000006404 15 6 0.000252361 -0.000006790 -0.000138756 16 6 0.000990408 0.000012125 -0.000491427 17 6 0.000990369 -0.000012821 -0.000491424 18 6 0.000252312 0.000006619 -0.000138759 19 8 -0.000262842 0.000000115 0.000092721 20 1 0.000130055 -0.000014089 -0.000041339 21 1 0.000130064 0.000013990 -0.000041335 22 8 -0.000010441 0.000027456 0.000007185 23 8 -0.000010300 -0.000027419 0.000007176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990408 RMS 0.000244238 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 = 12.20491 # 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 -1.988370 1.409380 0.468681 2 6 0 -1.273980 0.760126 1.593076 3 6 0 -1.275321 -0.761637 1.592185 4 6 0 -1.990084 -1.408315 0.466543 5 6 0 -2.595823 -0.722384 -0.515575 6 6 0 -2.595037 0.725677 -0.514417 7 1 0 -1.992529 2.510752 0.489051 8 1 0 -0.206229 1.123929 1.582775 9 1 0 -0.208203 -1.127282 1.582237 10 1 0 -1.995465 -2.509713 0.485166 11 1 0 -3.121235 -1.228566 -1.338827 12 1 0 -3.120056 1.233744 -1.336758 13 1 0 -1.725699 1.128983 2.555095 14 1 0 -1.728403 -1.130846 2.553433 15 6 0 1.619765 1.136388 -0.377145 16 6 0 0.933355 0.674588 -1.624763 17 6 0 0.932750 -0.674358 -1.624972 18 6 0 1.618734 -1.137161 -0.377491 19 8 0 2.023130 -0.000683 0.352438 20 1 0 0.525587 1.380540 -2.348880 21 1 0 0.524349 -1.379719 -2.349308 22 8 0 1.879528 -2.222590 0.107221 23 8 0 1.881563 2.221430 0.107889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481940 0.000000 3 C 2.546372 1.521764 0.000000 4 C 2.817696 2.546373 1.481940 0.000000 5 C 2.425319 2.896810 2.487553 1.342378 0.000000 6 C 1.342378 2.487550 2.896813 2.425319 1.448061 7 H 1.101569 2.190862 3.527013 3.919132 3.438954 8 H 2.121017 1.128074 2.167580 3.292471 3.677241 9 H 3.292970 2.167558 1.128067 2.121049 3.203979 10 H 3.919133 3.527017 2.190860 1.101568 2.134586 11 H 3.392525 3.995409 3.495175 2.138030 1.100010 12 H 2.138030 3.495173 3.995410 3.392522 2.185314 13 H 2.121495 1.124983 2.168982 3.296942 3.689673 14 H 3.296440 2.169000 1.124987 2.121455 3.215287 15 C 3.715991 3.520953 3.982748 4.496480 4.609271 16 C 3.668638 3.903093 4.158094 4.154340 3.954355 17 C 4.154310 4.157311 3.902985 3.668254 3.699175 18 C 4.495784 3.981284 3.520822 3.716111 4.237168 19 O 4.253695 3.604019 3.604969 4.254449 4.754895 20 H 3.776170 4.377484 4.833651 4.693924 4.186465 21 H 4.694028 4.832734 4.376780 3.775210 3.678334 22 O 5.318129 4.587916 3.780552 3.970649 4.761015 23 O 3.970640 3.781355 4.589960 5.319148 5.394602 6 7 8 9 10 6 C 0.000000 7 H 2.134586 0.000000 8 H 3.203627 2.512047 0.000000 9 H 3.677824 4.196924 2.251212 0.000000 10 H 3.438953 5.020467 4.196363 2.511769 0.000000 11 H 2.185314 4.312494 4.750499 4.126575 2.497127 12 H 1.100010 2.497127 4.126272 4.751196 4.312491 13 H 3.215635 2.499805 1.803946 2.887903 4.194936 14 H 3.689097 4.194362 2.888459 1.803952 2.500065 15 C 4.236990 3.960789 2.678750 3.507826 5.206488 16 C 3.699329 4.049754 3.433491 3.851589 4.813476 17 C 3.954581 4.813655 3.849773 3.434108 4.049154 18 C 4.609206 5.205707 3.505091 2.679240 3.961124 19 O 4.754630 4.738300 2.783617 2.785764 4.739405 20 H 3.678640 3.958805 4.007407 4.720307 5.433377 21 H 4.186894 5.433850 4.718398 4.007169 3.957346 22 O 5.394483 6.127247 4.210325 2.781006 3.903953 23 O 4.760724 3.903535 2.781847 4.213632 6.128409 11 12 13 14 15 11 H 0.000000 12 H 2.462311 0.000000 13 H 4.761111 4.135423 0.000000 14 H 4.135120 4.760417 2.259832 0.000000 15 C 5.384693 4.836966 4.448620 4.993883 0.000000 16 C 4.488146 4.101920 4.974762 5.272747 1.496986 17 C 4.101685 4.488781 5.271845 4.974855 2.303880 18 C 4.837336 5.384934 4.992064 4.449008 2.273549 19 O 5.552708 5.552437 4.492390 4.493957 1.409937 20 H 4.596406 3.786377 5.401901 5.951487 2.268165 21 H 3.786053 4.597514 5.950586 5.401268 3.379372 22 O 5.299695 6.247172 5.497527 4.493665 3.403648 23 O 6.246875 5.298936 4.493840 5.500026 1.217010 16 17 18 19 20 16 C 0.000000 17 C 1.348946 0.000000 18 C 2.303881 1.496987 0.000000 19 O 2.356464 2.356463 1.409935 0.000000 20 H 1.090408 2.216400 3.379373 3.383419 0.000000 21 H 2.216400 1.090407 2.268166 3.383418 2.760260 22 O 3.505517 2.508766 1.217011 2.240006 4.565976 23 O 2.508765 3.505516 3.403646 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): 1.0992703 0.6585739 0.5583886 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6328316268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936491267882E-01 A.U. after 11 cycles Convg = 0.9382D-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 -0.000357763 -0.000008288 0.000179995 2 6 -0.000114384 0.000004283 0.000023669 3 6 -0.000114700 -0.000004065 0.000023982 4 6 -0.000357390 0.000008520 0.000179697 5 6 -0.000565779 -0.000005242 0.000319778 6 6 -0.000566112 0.000005538 0.000320023 7 1 -0.000029381 -0.000000569 0.000015214 8 1 -0.000015923 -0.000001522 -0.000017491 9 1 -0.000015879 0.000001519 -0.000017363 10 1 -0.000029310 0.000000586 0.000015158 11 1 -0.000059459 0.000001618 0.000040142 12 1 -0.000059512 -0.000001613 0.000040209 13 1 0.000010796 -0.000001307 0.000004492 14 1 0.000010649 0.000001312 0.000004566 15 6 0.000230673 -0.000006522 -0.000128342 16 6 0.000931789 0.000012211 -0.000448943 17 6 0.000931755 -0.000012877 -0.000448943 18 6 0.000230621 0.000006363 -0.000128331 19 8 -0.000260892 0.000000110 0.000079658 20 1 0.000123188 -0.000014225 -0.000035862 21 1 0.000123195 0.000014128 -0.000035858 22 8 -0.000023165 0.000028120 0.000007284 23 8 -0.000023017 -0.000028079 0.000007265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931789 RMS 0.000228317 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 = 12.47026 # 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 -1.995491 1.409373 0.472309 2 6 0 -1.276107 0.760126 1.593501 3 6 0 -1.277453 -0.761633 1.592616 4 6 0 -1.997197 -1.408303 0.470165 5 6 0 -2.607315 -0.722375 -0.509226 6 6 0 -2.606536 0.725675 -0.508063 7 1 0 -1.999511 2.510738 0.492651 8 1 0 -0.208380 1.123864 1.578438 9 1 0 -0.210359 -1.127217 1.577931 10 1 0 -2.002429 -2.509694 0.488753 11 1 0 -3.136266 -1.228553 -1.330206 12 1 0 -3.135104 1.233738 -1.328125 13 1 0 -1.723508 1.128984 2.557536 14 1 0 -1.726242 -1.130842 2.555877 15 6 0 1.624504 1.136384 -0.379454 16 6 0 0.951727 0.674576 -1.634491 17 6 0 0.951121 -0.674360 -1.634700 18 6 0 1.623471 -1.137160 -0.379799 19 8 0 2.019636 -0.000681 0.354616 20 1 0 0.552052 1.380557 -2.363086 21 1 0 0.550813 -1.379755 -2.363514 22 8 0 1.879215 -2.222578 0.107600 23 8 0 1.881254 2.221418 0.108268 --------------------------------------------------------------------- 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 2.896789 2.487532 1.342367 0.000000 6 C 1.342367 2.487529 2.896792 2.425301 1.448050 7 H 1.101560 2.190851 3.526997 3.919106 3.438925 8 H 2.121038 1.128083 2.167538 3.292416 3.677204 9 H 3.292929 2.167515 1.128076 2.121071 3.203985 10 H 3.919107 3.527000 2.190849 1.101560 2.134563 11 H 3.392503 3.995385 3.495153 2.138020 1.100006 12 H 2.138020 3.495151 3.995385 3.392501 2.185300 13 H 2.121501 1.124983 2.168979 3.296945 3.689672 14 H 3.296429 2.168997 1.124988 2.121460 3.215275 15 C 3.728858 3.528124 3.989096 4.507105 4.623864 16 C 3.696569 3.923072 4.176861 4.179009 3.985533 17 C 4.178989 4.176071 3.922975 3.696175 3.732487 18 C 4.506418 3.987626 3.528003 3.728966 4.253040 19 O 4.257153 3.602164 3.603123 4.257898 4.761906 20 H 3.811860 4.402463 4.856300 4.722682 4.223828 21 H 4.722795 4.855378 4.401773 3.810894 3.720794 22 O 5.323291 4.589170 3.782088 3.977571 4.770748 23 O 3.977573 3.782885 4.591221 5.324305 5.403190 6 7 8 9 10 6 C 0.000000 7 H 2.134563 0.000000 8 H 3.203622 2.512071 0.000000 9 H 3.677804 4.196857 2.251082 0.000000 10 H 3.438924 5.020434 4.196280 2.511785 0.000000 11 H 2.185300 4.312461 4.750431 4.126556 2.497103 12 H 1.100006 2.497103 4.126244 4.751147 4.312457 13 H 3.215633 2.499834 1.803960 2.887851 4.194954 14 H 3.689079 4.194363 2.888424 1.803966 2.500102 15 C 4.252872 3.972770 2.681970 3.510266 5.215583 16 C 3.732652 4.075050 3.445377 3.862196 4.834747 17 C 3.985766 4.834946 3.860351 3.446029 4.074428 18 C 4.623804 5.214818 3.507507 2.682488 3.973082 19 O 4.761647 4.741290 2.779641 2.781809 4.742378 20 H 3.721111 3.992871 4.022407 4.733056 5.458243 21 H 4.224262 5.458733 4.731117 4.022207 3.991395 22 O 5.403074 6.131645 4.209525 2.779930 3.910866 23 O 4.770469 3.910472 2.780754 4.212850 6.132795 11 12 13 14 15 11 H 0.000000 12 H 2.462292 0.000000 13 H 4.761135 4.135449 0.000000 14 H 4.135137 4.760421 2.259829 0.000000 15 C 5.400165 4.854206 4.453666 4.998398 0.000000 16 C 4.519533 4.136267 4.993642 5.290580 1.497001 17 C 4.136010 4.520183 5.289663 4.993755 2.303883 18 C 4.854557 5.400418 4.996560 4.454078 2.273544 19 O 5.561441 5.561183 4.487775 4.489367 1.409931 20 H 4.634435 3.832469 5.427153 5.974442 2.268164 21 H 3.832120 4.635554 5.973529 5.426541 3.379387 22 O 5.311349 6.257062 5.496796 4.492802 3.403634 23 O 6.256757 5.310610 4.492953 5.499314 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 1.409928 0.000000 20 H 1.090412 2.216412 3.379388 3.383419 0.000000 21 H 2.216412 1.090412 2.268165 3.383418 2.760312 22 O 3.505513 2.508775 1.217003 2.239991 4.565987 23 O 2.508774 3.505512 3.403632 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): 1.0984697 0.6548579 0.5559238 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2719466305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937982758026E-01 A.U. after 11 cycles Convg = 0.9201D-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 -0.000329033 -0.000009007 0.000164542 2 6 -0.000093954 0.000004598 0.000012096 3 6 -0.000094248 -0.000004379 0.000012399 4 6 -0.000328649 0.000009229 0.000164230 5 6 -0.000530597 -0.000005805 0.000302957 6 6 -0.000530928 0.000006081 0.000303203 7 1 -0.000026907 -0.000000620 0.000013903 8 1 -0.000014735 -0.000001579 -0.000017770 9 1 -0.000014683 0.000001577 -0.000017646 10 1 -0.000026836 0.000000637 0.000013846 11 1 -0.000055846 0.000001757 0.000038899 12 1 -0.000055896 -0.000001756 0.000038968 13 1 0.000012137 -0.000001409 0.000002734 14 1 0.000011993 0.000001412 0.000002813 15 6 0.000210314 -0.000006245 -0.000118630 16 6 0.000875658 0.000012314 -0.000408933 17 6 0.000875614 -0.000012953 -0.000408926 18 6 0.000210256 0.000006092 -0.000118614 19 8 -0.000258006 0.000000108 0.000067138 20 1 0.000116611 -0.000014374 -0.000030673 21 1 0.000116617 0.000014279 -0.000030669 22 8 -0.000034518 0.000028806 0.000007080 23 8 -0.000034364 -0.000028762 0.000007051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875658 RMS 0.000213250 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 = 12.73560 # 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 -2.002493 1.409366 0.475869 2 6 0 -1.277947 0.760126 1.593719 3 6 0 -1.279300 -0.761630 1.592841 4 6 0 -2.004189 -1.408292 0.473719 5 6 0 -2.618864 -0.722367 -0.502809 6 6 0 -2.618093 0.725673 -0.501640 7 1 0 -2.006355 2.510725 0.496174 8 1 0 -0.210270 1.123802 1.573735 9 1 0 -0.212254 -1.127153 1.573261 10 1 0 -2.009253 -2.509676 0.492262 11 1 0 -3.151490 -1.228540 -1.321408 12 1 0 -3.150345 1.233733 -1.319313 13 1 0 -1.720871 1.128983 2.559821 14 1 0 -1.723638 -1.130837 2.558165 15 6 0 1.629138 1.136380 -0.381713 16 6 0 0.970180 0.674565 -1.644074 17 6 0 0.969573 -0.674362 -1.644282 18 6 0 1.628104 -1.137161 -0.382058 19 8 0 2.015948 -0.000680 0.356773 20 1 0 0.578694 1.380572 -2.377083 21 1 0 0.577453 -1.379789 -2.377511 22 8 0 1.878704 -2.222567 0.108012 23 8 0 1.880745 2.221407 0.108679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481914 0.000000 3 C 2.546343 1.521756 0.000000 4 C 2.817659 2.546343 1.481915 0.000000 5 C 2.425286 2.896769 2.487513 1.342357 0.000000 6 C 1.342357 2.487511 2.896772 2.425285 1.448041 7 H 1.101553 2.190840 3.526981 3.919082 3.438898 8 H 2.121066 1.128094 2.167497 3.292367 3.677187 9 H 3.292895 2.167474 1.128086 2.121100 3.204012 10 H 3.919083 3.526985 2.190838 1.101552 2.134541 11 H 3.392484 3.995362 3.495132 2.138010 1.100003 12 H 2.138010 3.495130 3.995363 3.392481 2.185287 13 H 2.121505 1.124984 2.168975 3.296946 3.689660 14 H 3.296415 2.168994 1.124989 2.121463 3.215251 15 C 3.741486 3.534834 3.995038 4.517543 4.638441 16 C 3.724362 3.942677 4.195288 4.203595 4.016858 17 C 4.203587 4.194491 3.942590 3.723956 3.765919 18 C 4.516865 3.993561 3.534721 3.741580 4.268884 19 O 4.260315 3.599807 3.600774 4.261051 4.768773 20 H 3.847427 4.427115 4.878676 4.751434 4.261413 21 H 4.751556 4.877747 4.426438 3.846453 3.763397 22 O 5.328221 4.590014 3.783126 3.984174 4.780357 23 O 3.984190 3.783916 4.592073 5.329229 5.411673 6 7 8 9 10 6 C 0.000000 7 H 2.134541 0.000000 8 H 3.203639 2.512094 0.000000 9 H 3.677804 4.196793 2.250956 0.000000 10 H 3.438897 5.020404 4.196199 2.511799 0.000000 11 H 2.185287 4.312429 4.750384 4.126560 2.497081 12 H 1.100003 2.497081 4.126240 4.751121 4.312425 13 H 3.215620 2.499870 1.803970 2.887798 4.194974 14 H 3.689050 4.194366 2.888388 1.803976 2.500146 15 C 4.268728 3.984510 2.684653 3.512298 5.224505 16 C 3.766095 4.100232 3.456815 3.872413 4.855960 17 C 4.017098 4.856179 3.870538 3.457502 4.099586 18 C 4.638387 5.223758 3.509516 2.685199 3.984796 19 O 4.768521 4.743997 2.775158 2.777349 4.745067 20 H 3.763725 4.026827 4.036999 4.745472 5.483124 21 H 4.261851 5.483633 4.743503 4.036838 4.025331 22 O 5.411559 6.135829 4.208366 2.778307 3.917433 23 O 4.780089 3.917065 2.779113 4.211710 6.136967 11 12 13 14 15 11 H 0.000000 12 H 2.462275 0.000000 13 H 4.761147 4.135462 0.000000 14 H 4.135141 4.760412 2.259823 0.000000 15 C 5.415744 4.871553 4.458166 5.002426 0.000000 16 C 4.551273 4.170955 5.012084 5.308007 1.497015 17 C 4.170674 4.551940 5.307073 5.012217 2.303887 18 C 4.871883 5.416009 5.000570 4.458601 2.273541 19 O 5.570130 5.569885 4.482564 4.484181 1.409926 20 H 4.672921 3.878940 5.452002 5.997048 2.268163 21 H 3.878563 4.674052 5.996122 5.451412 3.379402 22 O 5.322986 6.266944 5.495562 4.491324 3.403622 23 O 6.266632 5.322267 4.491450 5.498099 1.216993 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 1.409923 0.000000 20 H 1.090417 2.216424 3.379403 3.383419 0.000000 21 H 2.216424 1.090417 2.268164 3.383418 2.760361 22 O 3.505509 2.508783 1.216994 2.239977 4.565997 23 O 2.508782 3.505508 3.403620 2.239978 2.929395 21 22 23 21 H 0.000000 22 O 2.929394 0.000000 23 O 4.565996 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): 1.0977498 0.6512367 0.5534984 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9224923558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939375418585E-01 A.U. after 11 cycles Convg = 0.9130D-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 -0.000302190 -0.000009753 0.000150172 2 6 -0.000075685 0.000004928 0.000001802 3 6 -0.000075954 -0.000004704 0.000002090 4 6 -0.000301801 0.000009965 0.000149851 5 6 -0.000496758 -0.000006364 0.000286910 6 6 -0.000497096 0.000006621 0.000287160 7 1 -0.000024612 -0.000000674 0.000012693 8 1 -0.000013745 -0.000001640 -0.000017916 9 1 -0.000013683 0.000001639 -0.000017800 10 1 -0.000024539 0.000000689 0.000012633 11 1 -0.000052307 0.000001900 0.000037715 12 1 -0.000052360 -0.000001903 0.000037789 13 1 0.000013282 -0.000001515 0.000001063 14 1 0.000013145 0.000001514 0.000001147 15 6 0.000191311 -0.000005967 -0.000109638 16 6 0.000822214 0.000012438 -0.000371432 17 6 0.000822169 -0.000013053 -0.000371424 18 6 0.000191247 0.000005820 -0.000109617 19 8 -0.000254371 0.000000106 0.000055208 20 1 0.000110339 -0.000014537 -0.000025772 21 1 0.000110344 0.000014444 -0.000025768 22 8 -0.000044556 0.000029503 0.000006587 23 8 -0.000044397 -0.000029459 0.000006549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822214 RMS 0.000199066 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 = 13.00095 # 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 -2.009372 1.409360 0.479360 2 6 0 -1.279503 0.760126 1.593730 3 6 0 -1.280861 -0.761626 1.592859 4 6 0 -2.011058 -1.408281 0.477204 5 6 0 -2.630460 -0.722360 -0.496322 6 6 0 -2.629697 0.725672 -0.495148 7 1 0 -2.013058 2.510713 0.499620 8 1 0 -0.211900 1.123743 1.568669 9 1 0 -0.213888 -1.127091 1.568228 10 1 0 -2.015934 -2.509660 0.495692 11 1 0 -3.166893 -1.228529 -1.312430 12 1 0 -3.165766 1.233729 -1.310321 13 1 0 -1.717792 1.128981 2.561945 14 1 0 -1.720591 -1.130831 2.560293 15 6 0 1.633666 1.136378 -0.383923 16 6 0 0.988710 0.674555 -1.653506 17 6 0 0.988102 -0.674365 -1.653714 18 6 0 1.632630 -1.137161 -0.384267 19 8 0 2.012064 -0.000679 0.358905 20 1 0 0.605510 1.380586 -2.390865 21 1 0 0.604267 -1.379822 -2.391292 22 8 0 1.877988 -2.222557 0.108453 23 8 0 1.880033 2.221397 0.109120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481902 0.000000 3 C 2.546329 1.521753 0.000000 4 C 2.817643 2.546329 1.481903 0.000000 5 C 2.425271 2.896751 2.487496 1.342348 0.000000 6 C 1.342349 2.487493 2.896754 2.425270 1.448032 7 H 1.101545 2.190830 3.526966 3.919058 3.438873 8 H 2.121102 1.128105 2.167459 3.292326 3.677188 9 H 3.292869 2.167435 1.128097 2.121137 3.204059 10 H 3.919060 3.526969 2.190828 1.101545 2.134520 11 H 3.392466 3.995342 3.495113 2.138002 1.099999 12 H 2.138002 3.495111 3.995342 3.392464 2.185275 13 H 2.121506 1.124985 2.168971 3.296945 3.689638 14 H 3.296399 2.168990 1.124990 2.121464 3.215215 15 C 3.753865 3.541077 4.000569 4.527785 4.652989 16 C 3.752007 3.961900 4.213366 4.228089 4.048313 17 C 4.228093 4.212563 3.961823 3.751587 3.799454 18 C 4.527119 3.999086 3.540972 3.753945 4.284688 19 O 4.263176 3.596947 3.597921 4.263901 4.775486 20 H 3.882864 4.451432 4.900768 4.780170 4.299206 21 H 4.780303 4.899833 4.450768 3.881882 3.806130 22 O 5.332913 4.590446 3.783663 3.990452 4.789828 23 O 3.990482 3.784448 4.592511 5.333914 5.420037 6 7 8 9 10 6 C 0.000000 7 H 2.134521 0.000000 8 H 3.203676 2.512115 0.000000 9 H 3.677823 4.196732 2.250835 0.000000 10 H 3.438872 5.020375 4.196121 2.511811 0.000000 11 H 2.185275 4.312399 4.750357 4.126587 2.497060 12 H 1.099999 2.497060 4.126258 4.751116 4.312396 13 H 3.215594 2.499910 1.803977 2.887744 4.194996 14 H 3.689010 4.194371 2.888350 1.803984 2.500194 15 C 4.284543 3.996003 2.686799 3.513921 5.233249 16 C 3.799642 4.125292 3.467801 3.882234 4.877106 17 C 4.048561 4.877349 3.880328 3.468523 4.124620 18 C 4.652942 5.232522 3.511117 2.687372 3.996260 19 O 4.775242 4.746419 2.770175 2.772387 4.747469 20 H 3.806471 4.060664 4.051177 4.757549 5.508012 21 H 4.299650 5.508541 4.755550 4.051055 4.059146 22 O 5.419927 6.139796 4.206850 2.776136 3.923648 23 O 4.789571 3.923308 2.776925 4.210211 6.140919 11 12 13 14 15 11 H 0.000000 12 H 2.462259 0.000000 13 H 4.761148 4.135461 0.000000 14 H 4.135132 4.760391 2.259815 0.000000 15 C 5.431416 4.888992 4.462114 5.005964 0.000000 16 C 4.583350 4.205963 5.030078 5.325019 1.497027 17 C 4.205658 4.584034 5.324068 5.030232 2.303890 18 C 4.889300 5.431694 5.004088 4.462573 2.273539 19 O 5.578761 5.578531 4.476756 4.478399 1.409921 20 H 4.711850 3.925770 5.476437 6.019296 2.268162 21 H 3.925364 4.712993 6.018356 5.475870 3.379416 22 O 5.334588 6.276805 5.493821 4.489226 3.403611 23 O 6.276484 5.333890 4.489328 5.496378 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 2.356479 2.356478 1.409918 0.000000 20 H 1.090422 2.216436 3.379417 3.383419 0.000000 21 H 2.216436 1.090422 2.268162 3.383417 2.760408 22 O 3.505505 2.508790 1.216987 2.239965 4.566007 23 O 2.508789 3.505504 3.403609 2.239966 2.929385 21 22 23 21 H 0.000000 22 O 2.929384 0.000000 23 O 4.566006 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): 1.0971115 0.6477108 0.5511136 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5845974511 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940675120897E-01 A.U. after 11 cycles Convg = 0.9080D-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 -0.000277256 -0.000010515 0.000136878 2 6 -0.000059520 0.000005259 -0.000007241 3 6 -0.000059751 -0.000005031 -0.000006973 4 6 -0.000276848 0.000010720 0.000136538 5 6 -0.000464382 -0.000006944 0.000271693 6 6 -0.000464721 0.000007182 0.000271940 7 1 -0.000022482 -0.000000729 0.000011576 8 1 -0.000012942 -0.000001705 -0.000017937 9 1 -0.000012871 0.000001708 -0.000017828 10 1 -0.000022409 0.000000745 0.000011514 11 1 -0.000048860 0.000002048 0.000036590 12 1 -0.000048907 -0.000002056 0.000036666 13 1 0.000014237 -0.000001618 -0.000000518 14 1 0.000014107 0.000001617 -0.000000430 15 6 0.000173674 -0.000005666 -0.000101381 16 6 0.000771603 0.000012574 -0.000336454 17 6 0.000771549 -0.000013166 -0.000336439 18 6 0.000173608 0.000005526 -0.000101356 19 8 -0.000250112 0.000000101 0.000043872 20 1 0.000104383 -0.000014712 -0.000021163 21 1 0.000104386 0.000014621 -0.000021159 22 8 -0.000053325 0.000030225 0.000005829 23 8 -0.000053160 -0.000030183 0.000005782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771603 RMS 0.000185779 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 = 13.26630 # 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 -2.016125 1.409355 0.482785 2 6 0 -1.280776 0.760126 1.593534 3 6 0 -1.282139 -0.761623 1.592669 4 6 0 -2.017800 -1.408270 0.480621 5 6 0 -2.642092 -0.722352 -0.489768 6 6 0 -2.641338 0.725671 -0.488587 7 1 0 -2.019618 2.510702 0.502989 8 1 0 -0.213277 1.123687 1.563244 9 1 0 -0.215267 -1.127031 1.562836 10 1 0 -2.022470 -2.509644 0.499045 11 1 0 -3.182460 -1.228518 -1.303273 12 1 0 -3.181353 1.233725 -1.301149 13 1 0 -1.714276 1.128978 2.563905 14 1 0 -1.717107 -1.130824 2.562257 15 6 0 1.638083 1.136376 -0.386083 16 6 0 1.007313 0.674545 -1.662782 17 6 0 1.006704 -0.674369 -1.662990 18 6 0 1.637045 -1.137163 -0.386427 19 8 0 2.007985 -0.000677 0.361010 20 1 0 0.632498 1.380598 -2.404425 21 1 0 0.631252 -1.379854 -2.404851 22 8 0 1.877066 -2.222547 0.108921 23 8 0 1.879114 2.221388 0.109587 --------------------------------------------------------------------- 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 2.896735 2.487480 1.342341 0.000000 6 C 1.342341 2.487478 2.896738 2.425256 1.448024 7 H 1.101538 2.190820 3.526951 3.919036 3.438849 8 H 2.121145 1.128116 2.167423 3.292291 3.677208 9 H 3.292849 2.167398 1.128109 2.121181 3.204127 10 H 3.919038 3.526955 2.190818 1.101537 2.134500 11 H 3.392450 3.995322 3.495096 2.137995 1.099996 12 H 2.137995 3.495094 3.995323 3.392447 2.185264 13 H 2.121506 1.124986 2.168966 3.296942 3.689605 14 H 3.296380 2.168986 1.124991 2.121462 3.215167 15 C 3.765991 3.546855 4.005691 4.537827 4.667496 16 C 3.779495 3.980737 4.231091 4.252482 4.079883 17 C 4.252499 4.230282 3.980670 3.779061 3.833075 18 C 4.537172 4.004201 3.546758 3.766054 4.300437 19 O 4.265733 3.593589 3.594571 4.266446 4.782034 20 H 3.918164 4.475408 4.922571 4.808882 4.337194 21 H 4.809026 4.921631 4.474757 3.917171 3.848979 22 O 5.337361 4.590466 3.783700 3.996396 4.799146 23 O 3.996443 3.784480 4.592538 5.338354 5.428272 6 7 8 9 10 6 C 0.000000 7 H 2.134501 0.000000 8 H 3.203733 2.512134 0.000000 9 H 3.677861 4.196672 2.250719 0.000000 10 H 3.438848 5.020348 4.196044 2.511822 0.000000 11 H 2.185264 4.312372 4.750351 4.126635 2.497041 12 H 1.099996 2.497041 4.126297 4.751131 4.312368 13 H 3.215557 2.499954 1.803982 2.887688 4.195021 14 H 3.688959 4.194378 2.888312 1.803989 2.500247 15 C 4.300306 4.007243 2.688414 3.515140 5.241809 16 C 3.833276 4.150223 3.478335 3.891657 4.898177 17 C 4.080140 4.898445 3.889722 3.479091 4.149521 18 C 4.667456 5.241103 3.512314 2.689013 4.007470 19 O 4.781799 4.748554 2.764700 2.766931 4.749582 20 H 3.849333 4.094375 4.064940 4.769284 5.532899 21 H 4.337643 5.533450 4.767255 4.064857 4.092832 22 O 5.428165 6.143540 4.204981 2.773424 3.929504 23 O 4.798903 3.929195 2.774197 4.208358 6.144648 11 12 13 14 15 11 H 0.000000 12 H 2.462244 0.000000 13 H 4.761136 4.135448 0.000000 14 H 4.135109 4.760358 2.259804 0.000000 15 C 5.447164 4.906504 4.465512 5.009011 0.000000 16 C 4.615744 4.241271 5.047618 5.341607 1.497037 17 C 4.240940 4.616445 5.340640 5.047792 2.303894 18 C 4.906789 5.447456 5.007116 4.465994 2.273539 19 O 5.587320 5.587105 4.470357 4.472026 1.409917 20 H 4.751202 3.972939 5.500452 6.041176 2.268160 21 H 3.972503 4.752358 6.040222 5.499906 3.379430 22 O 5.346138 6.286630 5.491576 4.486512 3.403602 23 O 6.286299 5.345463 4.486590 5.494152 1.216978 16 17 18 19 20 16 C 0.000000 17 C 1.348913 0.000000 18 C 2.303894 1.497038 0.000000 19 O 2.356481 2.356480 1.409914 0.000000 20 H 1.090427 2.216448 3.379430 3.383418 0.000000 21 H 2.216448 1.090427 2.268161 3.383417 2.760452 22 O 3.505502 2.508796 1.216979 2.239954 4.566017 23 O 2.508795 3.505501 3.403600 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): 1.0965556 0.6442801 0.5487699 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2583258956 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.941887761005E-01 A.U. after 11 cycles Convg = 0.8732D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=5.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.24D-04 Max=9.17D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.32D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=5.05D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-07 Max=9.47D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=9.63D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.90D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254198 -0.000011288 0.000124648 2 6 -0.000045416 0.000005595 -0.000015058 3 6 -0.000045598 -0.000005357 -0.000014816 4 6 -0.000253777 0.000011489 0.000124294 5 6 -0.000433533 -0.000007517 0.000257299 6 6 -0.000433871 0.000007737 0.000257546 7 1 -0.000020520 -0.000000786 0.000010554 8 1 -0.000012315 -0.000001768 -0.000017834 9 1 -0.000012234 0.000001776 -0.000017734 10 1 -0.000020446 0.000000801 0.000010491 11 1 -0.000045511 0.000002198 0.000035524 12 1 -0.000045554 -0.000002212 0.000035599 13 1 0.000015003 -0.000001726 -0.000001999 14 1 0.000014883 0.000001720 -0.000001909 15 6 0.000157406 -0.000005362 -0.000093850 16 6 0.000723891 0.000012724 -0.000303960 17 6 0.000723837 -0.000013296 -0.000303943 18 6 0.000157333 0.000005221 -0.000093822 19 8 -0.000245319 0.000000098 0.000033107 20 1 0.000098748 -0.000014895 -0.000016841 21 1 0.000098751 0.000014805 -0.000016838 22 8 -0.000060866 0.000030961 0.000004800 23 8 -0.000060694 -0.000030918 0.000004743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723891 RMS 0.000173385 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 = 13.53165 # 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 -2.022749 1.409350 0.486143 2 6 0 -1.281774 0.760127 1.593136 3 6 0 -1.283141 -0.761619 1.592277 4 6 0 -2.024411 -1.408260 0.483970 5 6 0 -2.653749 -0.722346 -0.483146 6 6 0 -2.653004 0.725671 -0.481958 7 1 0 -2.026033 2.510692 0.506283 8 1 0 -0.214410 1.123634 1.557472 9 1 0 -0.216401 -1.126973 1.557098 10 1 0 -2.028859 -2.509629 0.502320 11 1 0 -3.198172 -1.228507 -1.293941 12 1 0 -3.197085 1.233721 -1.291801 13 1 0 -1.710338 1.128972 2.565701 14 1 0 -1.713198 -1.130815 2.564056 15 6 0 1.642388 1.136374 -0.388195 16 6 0 1.025984 0.674534 -1.671899 17 6 0 1.025374 -0.674373 -1.672107 18 6 0 1.641348 -1.137165 -0.388538 19 8 0 2.003711 -0.000676 0.363083 20 1 0 0.659653 1.380608 -2.417757 21 1 0 0.658406 -1.379886 -2.418182 22 8 0 1.875935 -2.222539 0.109413 23 8 0 1.877988 2.221380 0.110078 --------------------------------------------------------------------- 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 2.896719 2.487466 1.342333 0.000000 6 C 1.342334 2.487463 2.896723 2.425244 1.448017 7 H 1.101530 2.190810 3.526938 3.919016 3.438826 8 H 2.121195 1.128129 2.167389 3.292263 3.677246 9 H 3.292837 2.167363 1.128121 2.121232 3.204213 10 H 3.919017 3.526941 2.190808 1.101530 2.134482 11 H 3.392435 3.995305 3.495080 2.137989 1.099993 12 H 2.137989 3.495078 3.995306 3.392432 2.185254 13 H 2.121503 1.124988 2.168959 3.296937 3.689562 14 H 3.296359 2.168980 1.124993 2.121458 3.215108 15 C 3.777858 3.552176 4.010408 4.547665 4.681949 16 C 3.806820 3.999191 4.248464 4.276765 4.111550 17 C 4.276798 4.247649 3.999132 3.806369 3.866766 18 C 4.547023 4.008913 3.552084 3.777903 4.316119 19 O 4.267985 3.589744 3.590731 4.268685 4.788407 20 H 3.953321 4.499044 4.944084 4.837563 4.375360 21 H 4.837720 4.943138 4.498404 3.952316 3.891927 22 O 5.341562 4.590082 3.783244 4.002005 4.808300 23 O 4.002070 3.784021 4.592160 5.342546 5.436365 6 7 8 9 10 6 C 0.000000 7 H 2.134482 0.000000 8 H 3.203809 2.512152 0.000000 9 H 3.677916 4.196616 2.250607 0.000000 10 H 3.438826 5.020323 4.195971 2.511832 0.000000 11 H 2.185254 4.312346 4.750364 4.126705 2.497022 12 H 1.099993 2.497022 4.126358 4.751166 4.312342 13 H 3.215509 2.500004 1.803983 2.887631 4.195046 14 H 3.688899 4.194386 2.888272 1.803990 2.500304 15 C 4.316001 4.018227 2.689513 3.515963 5.250182 16 C 3.866980 4.175016 3.488425 3.900689 4.919166 17 C 4.111817 4.919462 3.898727 3.489214 4.174283 18 C 4.681917 5.249500 3.513119 2.690136 4.018420 19 O 4.788180 4.750401 2.758750 2.760998 4.751405 20 H 3.892295 4.127955 4.078293 4.780680 5.557778 21 H 4.375816 5.558354 4.778624 4.078247 4.126384 22 O 5.436262 6.147059 4.202772 2.770185 3.934999 23 O 4.808070 3.934724 2.770943 4.206161 6.148150 11 12 13 14 15 11 H 0.000000 12 H 2.462230 0.000000 13 H 4.761113 4.135422 0.000000 14 H 4.135074 4.760314 2.259790 0.000000 15 C 5.462972 4.924071 4.468369 5.011575 0.000000 16 C 4.648432 4.276854 5.064704 5.357772 1.497046 17 C 4.276496 4.649152 5.356789 5.064898 2.303897 18 C 4.924332 5.463279 5.009661 4.468873 2.273540 19 O 5.595792 5.595592 4.463383 4.465076 1.409914 20 H 4.790956 4.020421 5.524042 6.062684 2.268158 21 H 4.019953 4.792127 6.061716 5.523516 3.379443 22 O 5.357618 6.296401 5.488837 4.483192 3.403594 23 O 6.296061 5.356967 4.483249 5.491433 1.216971 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 1.409911 0.000000 20 H 1.090432 2.216460 3.379444 3.383417 0.000000 21 H 2.216460 1.090432 2.268159 3.383415 2.760494 22 O 3.505499 2.508801 1.216972 2.239944 4.566027 23 O 2.508801 3.505498 3.403592 2.239944 2.929366 21 22 23 21 H 0.000000 22 O 2.929365 0.000000 23 O 4.566025 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): 1.0960826 0.6409437 0.5464677 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.9436423560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.943019152164E-01 A.U. after 11 cycles Convg = 0.9381D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=3.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=5.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.27D-04 Max=9.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.56D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.02D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.12D-07 Max=9.49D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=9.61D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=9.93D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=1.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232988 -0.000012057 0.000113458 2 6 -0.000033317 0.000005923 -0.000021657 3 6 -0.000033447 -0.000005676 -0.000021445 4 6 -0.000232558 0.000012253 0.000113093 5 6 -0.000404231 -0.000008088 0.000243716 6 6 -0.000404573 0.000008290 0.000243958 7 1 -0.000018722 -0.000000843 0.000009623 8 1 -0.000011846 -0.000001832 -0.000017608 9 1 -0.000011757 0.000001846 -0.000017520 10 1 -0.000018646 0.000000859 0.000009557 11 1 -0.000042273 0.000002348 0.000034507 12 1 -0.000042313 -0.000002366 0.000034582 13 1 0.000015578 -0.000001828 -0.000003374 14 1 0.000015473 0.000001820 -0.000003283 15 6 0.000142508 -0.000005056 -0.000087038 16 6 0.000679102 0.000012885 -0.000273891 17 6 0.000679044 -0.000013438 -0.000273871 18 6 0.000142434 0.000004914 -0.000087007 19 8 -0.000240050 0.000000091 0.000022893 20 1 0.000093427 -0.000015082 -0.000012800 21 1 0.000093429 0.000014994 -0.000012798 22 8 -0.000067225 0.000031695 0.000003483 23 8 -0.000067049 -0.000031653 0.000003421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679102 RMS 0.000161865 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 = 13.79700 # 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 -2.029244 1.409346 0.489438 2 6 0 -1.282509 0.760128 1.592542 3 6 0 -1.283879 -0.761615 1.591689 4 6 0 -2.030892 -1.408251 0.487256 5 6 0 -2.665417 -0.722339 -0.476458 6 6 0 -2.664682 0.725670 -0.475262 7 1 0 -2.032304 2.510683 0.509504 8 1 0 -0.215313 1.123585 1.551373 9 1 0 -0.217302 -1.126916 1.551029 10 1 0 -2.035102 -2.509614 0.505521 11 1 0 -3.214007 -1.228497 -1.284438 12 1 0 -3.212940 1.233718 -1.282281 13 1 0 -1.705997 1.128964 2.567333 14 1 0 -1.708885 -1.130806 2.565691 15 6 0 1.646581 1.136373 -0.390261 16 6 0 1.044721 0.674525 -1.680854 17 6 0 1.044109 -0.674378 -1.681061 18 6 0 1.645538 -1.137169 -0.390603 19 8 0 1.999246 -0.000675 0.365118 20 1 0 0.686974 1.380618 -2.430856 21 1 0 0.685723 -1.379917 -2.431280 22 8 0 1.874597 -2.222531 0.109922 23 8 0 1.876654 2.221372 0.110586 --------------------------------------------------------------------- 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 1.481870 0.000000 5 C 2.425233 2.896705 2.487452 1.342327 0.000000 6 C 1.342327 2.487449 2.896709 2.425232 1.448010 7 H 1.101523 2.190801 3.526924 3.918997 3.438805 8 H 2.121252 1.128141 2.167357 3.292243 3.677302 9 H 3.292831 2.167330 1.128133 2.121290 3.204318 10 H 3.918998 3.526928 2.190798 1.101523 2.134463 11 H 3.392421 3.995288 3.495065 2.137983 1.099990 12 H 2.137983 3.495062 3.995289 3.392418 2.185244 13 H 2.121497 1.124990 2.168952 3.296928 3.689508 14 H 3.296336 2.168974 1.124995 2.121452 3.215038 15 C 3.789468 3.557054 4.014733 4.557296 4.696336 16 C 3.833979 4.017269 4.265491 4.300936 4.143299 17 C 4.300985 4.264673 4.017217 3.833510 3.900507 18 C 4.556669 4.013235 3.556966 3.789493 4.331719 19 O 4.269935 3.585429 3.586421 4.270620 4.794594 20 H 3.988331 4.522345 4.965309 4.866206 4.413687 21 H 4.866377 4.964359 4.521715 3.987311 3.934956 22 O 5.345516 4.589306 3.782312 4.007278 4.817276 23 O 4.007362 3.783086 4.591388 5.346490 5.444306 6 7 8 9 10 6 C 0.000000 7 H 2.134464 0.000000 8 H 3.203904 2.512168 0.000000 9 H 3.677989 4.196562 2.250502 0.000000 10 H 3.438804 5.020300 4.195900 2.511840 0.000000 11 H 2.185244 4.312321 4.750398 4.126795 2.497005 12 H 1.099990 2.497005 4.126439 4.751220 4.312317 13 H 3.215449 2.500057 1.803980 2.887574 4.195072 14 H 3.688828 4.194395 2.888231 1.803988 2.500366 15 C 4.331615 4.028957 2.690122 3.516410 5.258368 16 C 3.900736 4.199670 3.498091 3.909343 4.940070 17 C 4.143576 4.940395 3.907358 3.498908 4.198902 18 C 4.696311 5.257712 3.513552 2.690764 4.029113 19 O 4.794376 4.751963 2.752350 2.754612 4.752941 20 H 3.935340 4.161398 4.091252 4.791748 5.582644 21 H 4.414150 5.583246 4.789667 4.091240 4.159796 22 O 5.444207 6.150354 4.200238 2.766442 3.940135 23 O 4.817061 3.939897 2.767188 4.203636 6.151426 11 12 13 14 15 11 H 0.000000 12 H 2.462216 0.000000 13 H 4.761077 4.135382 0.000000 14 H 4.135025 4.760257 2.259773 0.000000 15 C 5.478821 4.941672 4.470704 5.013672 0.000000 16 C 4.681389 4.312684 5.081345 5.373520 1.497054 17 C 4.312297 4.682129 5.372521 5.081556 2.303901 18 C 4.941908 5.479143 5.011740 4.471227 2.273542 19 O 5.604158 5.603975 4.455857 4.457572 1.409911 20 H 4.831088 4.068186 5.547210 6.083821 2.268156 21 H 4.067686 4.832273 6.082840 5.546704 3.379456 22 O 5.369007 6.306102 5.485622 4.479287 3.403588 23 O 6.305752 5.368380 4.479325 5.488236 1.216964 16 17 18 19 20 16 C 0.000000 17 C 1.348903 0.000000 18 C 2.303902 1.497055 0.000000 19 O 2.356484 2.356483 1.409908 0.000000 20 H 1.090437 2.216472 3.379457 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 3.505495 3.403586 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): 1.0956923 0.6376997 0.5442065 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6403785937 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.944074929413E-01 A.U. after 11 cycles Convg = 0.9285D-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 -0.000213592 -0.000012798 0.000103298 2 6 -0.000023180 0.000006238 -0.000027052 3 6 -0.000023247 -0.000005979 -0.000026877 4 6 -0.000213144 0.000012997 0.000102919 5 6 -0.000376482 -0.000008634 0.000230903 6 6 -0.000376815 0.000008814 0.000231137 7 1 -0.000017079 -0.000000899 0.000008776 8 1 -0.000011518 -0.000001888 -0.000017260 9 1 -0.000011423 0.000001911 -0.000017187 10 1 -0.000017003 0.000000915 0.000008711 11 1 -0.000039149 0.000002495 0.000033524 12 1 -0.000039185 -0.000002516 0.000033600 13 1 0.000015961 -0.000001929 -0.000004628 14 1 0.000015872 0.000001917 -0.000004541 15 6 0.000128943 -0.000004740 -0.000080936 16 6 0.000637193 0.000013050 -0.000246159 17 6 0.000637136 -0.000013587 -0.000246139 18 6 0.000128867 0.000004597 -0.000080902 19 8 -0.000234322 0.000000087 0.000013172 20 1 0.000088417 -0.000015272 -0.000009035 21 1 0.000088419 0.000015185 -0.000009034 22 8 -0.000072425 0.000032431 0.000001887 23 8 -0.000072245 -0.000032396 0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637193 RMS 0.000151186 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 = 14.06235 # 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 -2.035610 1.409343 0.492673 2 6 0 -1.282999 0.760129 1.591765 3 6 0 -1.284370 -0.761610 1.590916 4 6 0 -2.037243 -1.408241 0.490481 5 6 0 -2.677083 -0.722332 -0.469706 6 6 0 -2.676359 0.725671 -0.468503 7 1 0 -2.038432 2.510675 0.512655 8 1 0 -0.216006 1.123541 1.544974 9 1 0 -0.217990 -1.126860 1.544657 10 1 0 -2.041199 -2.509601 0.508652 11 1 0 -3.229938 -1.228487 -1.274772 12 1 0 -3.228894 1.233715 -1.272598 13 1 0 -1.701287 1.128954 2.568806 14 1 0 -1.704197 -1.130796 2.567167 15 6 0 1.650663 1.136373 -0.392285 16 6 0 1.063522 0.674515 -1.689645 17 6 0 1.062908 -0.674384 -1.689851 18 6 0 1.649618 -1.137172 -0.392626 19 8 0 1.994595 -0.000674 0.367109 20 1 0 0.714457 1.380626 -2.443717 21 1 0 0.713203 -1.379947 -2.444139 22 8 0 1.873055 -2.222524 0.110442 23 8 0 1.875116 2.221365 0.111104 --------------------------------------------------------------------- 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 2.896692 2.487440 1.342321 0.000000 6 C 1.342321 2.487437 2.896695 2.425221 1.448004 7 H 1.101517 2.190791 3.526912 3.918979 3.438785 8 H 2.121316 1.128154 2.167328 3.292230 3.677375 9 H 3.292831 2.167300 1.128146 2.121354 3.204441 10 H 3.918980 3.526915 2.190789 1.101517 2.134446 11 H 3.392408 3.995272 3.495051 2.137978 1.099988 12 H 2.137978 3.495048 3.995273 3.392405 2.185235 13 H 2.121489 1.124992 2.168944 3.296917 3.689444 14 H 3.296311 2.168966 1.124997 2.121443 3.214957 15 C 3.800826 3.561514 4.018687 4.566726 4.710644 16 C 3.860972 4.034989 4.282188 4.324993 4.175112 17 C 4.325060 4.281367 4.034942 3.860483 3.934284 18 C 4.566115 4.017188 3.561429 3.800829 4.347227 19 O 4.271588 3.580673 3.581667 4.272257 4.800586 20 H 4.023193 4.545323 4.986257 4.894809 4.452157 21 H 4.894996 4.985305 4.544702 4.022157 3.978051 22 O 5.349226 4.588159 3.780926 4.012220 4.826065 23 O 4.012326 3.781700 4.590244 5.350189 5.452084 6 7 8 9 10 6 C 0.000000 7 H 2.134447 0.000000 8 H 3.204017 2.512182 0.000000 9 H 3.678078 4.196510 2.250402 0.000000 10 H 3.438785 5.020278 4.195833 2.511846 0.000000 11 H 2.185235 4.312298 4.750452 4.126904 2.496989 12 H 1.099988 2.496989 4.126541 4.751292 4.312294 13 H 3.215377 2.500115 1.803974 2.887516 4.195099 14 H 3.688748 4.194406 2.888188 1.803983 2.500431 15 C 4.347137 4.039436 2.690276 3.516508 5.266370 16 C 3.934528 4.224184 3.507360 3.917644 4.960886 17 C 4.175400 4.961244 3.915641 3.508201 4.223378 18 C 4.710628 5.265742 3.513641 2.690935 4.039554 19 O 4.800378 4.753247 2.745538 2.747807 4.754196 20 H 3.978451 4.194705 4.103841 4.802507 5.607494 21 H 4.452628 5.608125 4.800407 4.103860 4.193069 22 O 5.451990 6.153428 4.197404 2.762231 3.944917 23 O 4.825865 3.944718 2.762967 4.200807 6.154479 11 12 13 14 15 11 H 0.000000 12 H 2.462204 0.000000 13 H 4.761029 4.135328 0.000000 14 H 4.134964 4.760190 2.259752 0.000000 15 C 5.494690 4.959284 4.472547 5.015326 0.000000 16 C 4.714588 4.348731 5.097557 5.388865 1.497061 17 C 4.348316 4.715348 5.387853 5.097782 2.303904 18 C 4.959495 5.495028 5.013379 4.473085 2.273546 19 O 5.612401 5.612235 4.447816 4.449549 1.409909 20 H 4.871567 4.116202 5.569968 6.104596 2.268153 21 H 4.115668 4.872768 6.103603 5.569478 3.379468 22 O 5.380285 6.315716 5.481959 4.474829 3.403583 23 O 6.315355 5.379684 4.474854 5.484588 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 2.356482 1.409906 0.000000 20 H 1.090442 2.216484 3.379469 3.383413 0.000000 21 H 2.216483 1.090442 2.268154 3.383412 2.760574 22 O 3.505494 2.508810 1.216959 2.239926 4.566045 23 O 2.508810 3.505493 3.403581 2.239926 2.929349 21 22 23 21 H 0.000000 22 O 2.929348 0.000000 23 O 4.566044 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): 1.0953840 0.6345448 0.5419849 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.3482031691 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945060470770E-01 A.U. after 11 cycles Convg = 0.9293D-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 -0.000195940 -0.000013500 0.000094123 2 6 -0.000014935 0.000006527 -0.000031256 3 6 -0.000014935 -0.000006256 -0.000031120 4 6 -0.000195479 0.000013698 0.000093737 5 6 -0.000350248 -0.000009153 0.000218804 6 6 -0.000350585 0.000009319 0.000219026 7 1 -0.000015589 -0.000000951 0.000008015 8 1 -0.000011308 -0.000001937 -0.000016794 9 1 -0.000011209 0.000001972 -0.000016736 10 1 -0.000015513 0.000000968 0.000007949 11 1 -0.000036147 0.000002631 0.000032563 12 1 -0.000036180 -0.000002659 0.000032635 13 1 0.000016147 -0.000002018 -0.000005750 14 1 0.000016079 0.000002005 -0.000005669 15 6 0.000116686 -0.000004418 -0.000075514 16 6 0.000598095 0.000013219 -0.000220659 17 6 0.000598022 -0.000013742 -0.000220632 18 6 0.000116609 0.000004273 -0.000075479 19 8 -0.000228157 0.000000080 0.000003895 20 1 0.000083705 -0.000015460 -0.000005535 21 1 0.000083706 0.000015375 -0.000005534 22 8 -0.000076502 0.000033161 -0.000000003 23 8 -0.000076322 -0.000033132 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598095 RMS 0.000141304 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 = 14.32770 # 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 -2.041853 1.409340 0.495855 2 6 0 -1.283268 0.760131 1.590821 3 6 0 -1.284638 -0.761605 1.589976 4 6 0 -2.043468 -1.408232 0.493652 5 6 0 -2.688733 -0.722326 -0.462894 6 6 0 -2.688019 0.725671 -0.461683 7 1 0 -2.044423 2.510668 0.515744 8 1 0 -0.216514 1.123503 1.538308 9 1 0 -0.218490 -1.126806 1.538014 10 1 0 -2.047157 -2.509587 0.511718 11 1 0 -3.245937 -1.228478 -1.264953 12 1 0 -3.244915 1.233712 -1.262762 13 1 0 -1.696246 1.128941 2.570127 14 1 0 -1.699174 -1.130785 2.568490 15 6 0 1.654640 1.136373 -0.394272 16 6 0 1.082386 0.674505 -1.698271 17 6 0 1.081771 -0.674390 -1.698476 18 6 0 1.653592 -1.137177 -0.394612 19 8 0 1.989765 -0.000673 0.369047 20 1 0 0.742100 1.380634 -2.456337 21 1 0 0.740842 -1.379977 -2.456758 22 8 0 1.871314 -2.222517 0.110964 23 8 0 1.873380 2.221358 0.111624 --------------------------------------------------------------------- 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 1.481849 0.000000 5 C 2.425212 2.896679 2.487428 1.342316 0.000000 6 C 1.342316 2.487425 2.896683 2.425211 1.447998 7 H 1.101510 2.190782 3.526899 3.918962 3.438766 8 H 2.121385 1.128167 2.167301 3.292225 3.677466 9 H 3.292838 2.167272 1.128159 2.121424 3.204580 10 H 3.918963 3.526903 2.190780 1.101510 2.134430 11 H 3.392396 3.995257 3.495037 2.137974 1.099985 12 H 2.137974 3.495035 3.995258 3.392393 2.185226 13 H 2.121479 1.124994 2.168935 3.296901 3.689367 14 H 3.296283 2.168958 1.124999 2.121431 3.214864 15 C 3.811941 3.565593 4.022303 4.575961 4.724866 16 C 3.887807 4.052379 4.298579 4.348940 4.206974 17 C 4.349028 4.297759 4.052335 3.887295 3.968080 18 C 4.575368 4.020804 3.565507 3.811920 4.362631 19 O 4.272957 3.575514 3.576507 4.273607 4.806376 20 H 4.057913 4.568000 5.006946 4.923372 4.490754 21 H 4.923576 5.005994 4.567385 4.056858 4.021192 22 O 5.352700 4.586671 3.779123 4.016843 4.834657 23 O 4.016972 3.779899 4.588755 5.353650 5.459691 6 7 8 9 10 6 C 0.000000 7 H 2.134430 0.000000 8 H 3.204149 2.512193 0.000000 9 H 3.678183 4.196460 2.250309 0.000000 10 H 3.438766 5.020257 4.195770 2.511850 0.000000 11 H 2.185227 4.312277 4.750526 4.127033 2.496973 12 H 1.099985 2.496974 4.126663 4.751383 4.312273 13 H 3.215293 2.500177 1.803964 2.887457 4.195125 14 H 3.688657 4.194418 2.888143 1.803973 2.500500 15 C 4.362557 4.049676 2.690027 3.516294 5.274196 16 C 3.968340 4.248563 3.516274 3.925626 4.981620 17 C 4.207272 4.982013 3.923612 3.517133 4.247716 18 C 4.724858 5.273598 3.513424 2.690696 4.049751 19 O 4.806178 4.754264 2.738359 2.740629 4.755181 20 H 4.021609 4.227878 4.116096 4.812985 5.632329 21 H 4.491232 5.632991 4.810872 4.116141 4.226205 22 O 5.459602 6.156288 4.194304 2.757596 3.949358 23 O 4.834473 3.949202 2.758327 4.197703 6.157316 11 12 13 14 15 11 H 0.000000 12 H 2.462192 0.000000 13 H 4.760967 4.135261 0.000000 14 H 4.134889 4.760111 2.259728 0.000000 15 C 5.510559 4.976885 4.473941 5.016576 0.000000 16 C 4.747999 4.384964 5.113367 5.403832 1.497067 17 C 4.384520 4.748780 5.402809 5.113604 2.303908 18 C 4.977069 5.510913 5.014617 4.474489 2.273550 19 O 5.620502 5.620354 4.439308 4.441055 1.409907 20 H 4.912363 4.164432 5.592336 6.125025 2.268150 21 H 4.163864 4.913579 6.124021 5.591859 3.379481 22 O 5.391430 6.325222 5.477886 4.469865 3.403580 23 O 6.324852 5.390856 4.469882 5.480529 1.216952 16 17 18 19 20 16 C 0.000000 17 C 1.348896 0.000000 18 C 2.303909 1.497068 0.000000 19 O 2.356482 2.356481 1.409904 0.000000 20 H 1.090448 2.216496 3.379482 3.383411 0.000000 21 H 2.216495 1.090447 2.268151 3.383410 2.760611 22 O 3.505493 2.508815 1.216953 2.239917 4.566055 23 O 2.508814 3.505491 3.403578 2.239918 2.929341 21 22 23 21 H 0.000000 22 O 2.929340 0.000000 23 O 4.566053 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): 1.0951560 0.6314745 0.5398007 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.0666002644 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.945980838127E-01 A.U. after 11 cycles Convg = 0.9381D-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 -0.000179958 -0.000014127 0.000085903 2 6 -0.000008507 0.000006780 -0.000034292 3 6 -0.000008432 -0.000006495 -0.000034203 4 6 -0.000179488 0.000014335 0.000085516 5 6 -0.000325502 -0.000009628 0.000207343 6 6 -0.000325835 0.000009769 0.000207557 7 1 -0.000014245 -0.000000999 0.000007334 8 1 -0.000011192 -0.000001977 -0.000016215 9 1 -0.000011094 0.000002022 -0.000016172 10 1 -0.000014169 0.000001016 0.000007268 11 1 -0.000033273 0.000002756 0.000031605 12 1 -0.000033302 -0.000002785 0.000031672 13 1 0.000016142 -0.000002098 -0.000006724 14 1 0.000016095 0.000002082 -0.000006653 15 6 0.000105687 -0.000004090 -0.000070760 16 6 0.000561670 0.000013390 -0.000197262 17 6 0.000561602 -0.000013899 -0.000197239 18 6 0.000105607 0.000003945 -0.000070729 19 8 -0.000221554 0.000000071 -0.000004980 20 1 0.000079275 -0.000015646 -0.000002287 21 1 0.000079274 0.000015561 -0.000002287 22 8 -0.000079490 0.000033881 -0.000002165 23 8 -0.000079311 -0.000033863 -0.000002231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561670 RMS 0.000132168 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 = 14.59305 # 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 -2.047979 1.409338 0.498990 2 6 0 -1.283348 0.760133 1.589731 3 6 0 -1.284714 -0.761600 1.588888 4 6 0 -2.049575 -1.408223 0.496775 5 6 0 -2.700350 -0.722320 -0.456025 6 6 0 -2.699648 0.725671 -0.454806 7 1 0 -2.050285 2.510661 0.518776 8 1 0 -0.216870 1.123471 1.531418 9 1 0 -0.218833 -1.126752 1.531143 10 1 0 -2.052983 -2.509575 0.514727 11 1 0 -3.261972 -1.228470 -1.254996 12 1 0 -3.260971 1.233709 -1.252787 13 1 0 -1.690925 1.128925 2.571306 14 1 0 -1.693864 -1.130773 2.569672 15 6 0 1.658517 1.136373 -0.396230 16 6 0 1.101315 0.674495 -1.706734 17 6 0 1.100698 -0.674397 -1.706938 18 6 0 1.657466 -1.137182 -0.396569 19 8 0 1.984768 -0.000672 0.370923 20 1 0 0.769903 1.380640 -2.468713 21 1 0 0.768641 -1.380007 -2.469132 22 8 0 1.869383 -2.222511 0.111478 23 8 0 1.871455 2.221352 0.112136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481838 0.000000 3 C 2.546256 1.521734 0.000000 4 C 2.817562 2.546256 1.481838 0.000000 5 C 2.425203 2.896667 2.487416 1.342311 0.000000 6 C 1.342311 2.487413 2.896671 2.425202 1.447993 7 H 1.101504 2.190773 3.526887 3.918946 3.438749 8 H 2.121459 1.128180 2.167276 3.292228 3.677574 9 H 3.292851 2.167247 1.128172 2.121499 3.204735 10 H 3.918947 3.526891 2.190771 1.101504 2.134414 11 H 3.392384 3.995242 3.495024 2.137971 1.099982 12 H 2.137971 3.495022 3.995244 3.392382 2.185218 13 H 2.121465 1.124997 2.168925 3.296881 3.689280 14 H 3.296253 2.168948 1.125002 2.121417 3.214762 15 C 3.822832 3.569337 4.025619 4.585016 4.738992 16 C 3.914494 4.069475 4.314699 4.372788 4.238871 17 C 4.372898 4.313881 4.069430 3.913958 4.001880 18 C 4.584443 4.024125 3.569247 3.822785 4.377923 19 O 4.274059 3.569999 3.570989 4.274688 4.811959 20 H 4.092499 4.590407 5.027402 4.951902 4.529461 21 H 4.952125 5.026453 4.589796 4.091423 4.064364 22 O 5.355952 4.584878 3.776947 4.021163 4.843046 23 O 4.021317 3.777728 4.586960 5.356887 5.467121 6 7 8 9 10 6 C 0.000000 7 H 2.134414 0.000000 8 H 3.204297 2.512201 0.000000 9 H 3.678303 4.196413 2.250224 0.000000 10 H 3.438748 5.020238 4.195711 2.511853 0.000000 11 H 2.185218 4.312256 4.750618 4.127179 2.496959 12 H 1.099982 2.496959 4.126803 4.751489 4.312252 13 H 3.215197 2.500243 1.803950 2.887399 4.195150 14 H 3.688558 4.194432 2.888096 1.803960 2.500572 15 C 4.377866 4.059694 2.689437 3.515814 5.281857 16 C 4.002157 4.272819 3.524885 3.933336 5.002278 17 C 4.239181 5.002708 3.931318 3.525756 4.271928 18 C 4.738994 5.281291 3.512951 2.690109 4.059724 19 O 4.811773 4.755029 2.730870 2.733135 4.755913 20 H 4.064799 4.260927 4.128064 4.823222 5.657152 21 H 4.529947 5.657848 4.821103 4.128129 4.259214 22 O 5.467038 6.158945 4.190976 2.752596 3.953476 23 O 4.842878 3.953366 2.753326 4.194364 6.159948 11 12 13 14 15 11 H 0.000000 12 H 2.462180 0.000000 13 H 4.760891 4.135180 0.000000 14 H 4.134802 4.760021 2.259701 0.000000 15 C 5.526407 4.994450 4.474941 5.017468 0.000000 16 C 4.781591 4.421349 5.128814 5.418456 1.497072 17 C 4.420875 4.782393 5.417426 5.129059 2.303911 18 C 4.994607 5.526777 5.015501 4.475493 2.273556 19 O 5.628444 5.628313 4.430394 4.432150 1.409906 20 H 4.953441 4.212839 5.614342 6.145134 2.268146 21 H 4.212236 4.954673 6.144121 5.613875 3.379493 22 O 5.402423 6.334605 5.473452 4.464453 3.403577 23 O 6.334224 5.401875 4.464467 5.476105 1.216946 16 17 18 19 20 16 C 0.000000 17 C 1.348893 0.000000 18 C 2.303912 1.497073 0.000000 19 O 2.356480 2.356479 1.409903 0.000000 20 H 1.090453 2.216507 3.379494 3.383409 0.000000 21 H 2.216507 1.090452 2.268147 3.383407 2.760647 22 O 3.505491 2.508818 1.216947 2.239910 4.566064 23 O 2.508818 3.505490 3.403575 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): 1.0950064 0.6284825 0.5376508 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.7948607001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.946840739133E-01 A.U. after 12 cycles Convg = 0.3267D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.65D-02 Max=4.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=5.52D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.38D-04 Max=9.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.58D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.09D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.24D-06 Max=4.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.78D-07 Max=9.55D-06 LinEq1: Iter= 8 NonCon= 10 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 -0.000165562 -0.000014666 0.000078598 2 6 -0.000003777 0.000006987 -0.000036207 3 6 -0.000003638 -0.000006691 -0.000036158 4 6 -0.000165075 0.000014878 0.000078202 5 6 -0.000302202 -0.000010036 0.000196461 6 6 -0.000302526 0.000010160 0.000196652 7 1 -0.000013035 -0.000001040 0.000006725 8 1 -0.000011143 -0.000002004 -0.000015527 9 1 -0.000011049 0.000002061 -0.000015503 10 1 -0.000012960 0.000001057 0.000006661 11 1 -0.000030530 0.000002861 0.000030627 12 1 -0.000030562 -0.000002895 0.000030696 13 1 0.000015944 -0.000002160 -0.000007541 14 1 0.000015925 0.000002146 -0.000007481 15 6 0.000095877 -0.000003770 -0.000066604 16 6 0.000527786 0.000013562 -0.000175841 17 6 0.000527717 -0.000014057 -0.000175815 18 6 0.000095804 0.000003626 -0.000066561 19 8 -0.000214515 0.000000056 -0.000013508 20 1 0.000075113 -0.000015824 0.000000721 21 1 0.000075112 0.000015741 0.000000719 22 8 -0.000081442 0.000034575 -0.000004629 23 8 -0.000081260 -0.000034568 -0.000004687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527786 RMS 0.000123721 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 = 14.85840 # 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 -2.053998 1.409336 0.502088 2 6 0 -1.283273 0.760136 1.588520 3 6 0 -1.284632 -0.761594 1.587679 4 6 0 -2.055573 -1.408213 0.499861 5 6 0 -2.711922 -0.722315 -0.449105 6 6 0 -2.711231 0.725672 -0.447878 7 1 0 -2.056029 2.510656 0.521762 8 1 0 -0.217109 1.123445 1.524355 9 1 0 -0.219056 -1.126700 1.524092 10 1 0 -2.058688 -2.509562 0.517688 11 1 0 -3.278008 -1.228461 -1.244917 12 1 0 -3.277029 1.233707 -1.242691 13 1 0 -1.685383 1.128905 2.572360 14 1 0 -1.688325 -1.130761 2.570727 15 6 0 1.662305 1.136374 -0.398167 16 6 0 1.120312 0.674485 -1.715035 17 6 0 1.119693 -0.674405 -1.715238 18 6 0 1.661251 -1.137189 -0.398505 19 8 0 1.979616 -0.000671 0.372726 20 1 0 0.797866 1.380644 -2.480845 21 1 0 0.796600 -1.380036 -2.481263 22 8 0 1.867274 -2.222506 0.111971 23 8 0 1.869352 2.221345 0.112628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481828 0.000000 3 C 2.546245 1.521730 0.000000 4 C 2.817551 2.546245 1.481828 0.000000 5 C 2.425194 2.896655 2.487405 1.342306 0.000000 6 C 1.342306 2.487402 2.896659 2.425194 1.447988 7 H 1.101498 2.190764 3.526875 3.918931 3.438732 8 H 2.121539 1.128192 2.167254 3.292239 3.677698 9 H 3.292869 2.167224 1.128184 2.121579 3.204905 10 H 3.918932 3.526879 2.190762 1.101498 2.134398 11 H 3.392374 3.995228 3.495012 2.137967 1.099979 12 H 2.137967 3.495009 3.995230 3.392371 2.185210 13 H 2.121449 1.125000 2.168914 3.296857 3.689180 14 H 3.296221 2.168937 1.125005 2.121400 3.214648 15 C 3.833520 3.572802 4.028685 4.593908 4.753017 16 C 3.941052 4.086323 4.330589 4.396549 4.270790 17 C 4.396684 4.329778 4.086275 3.940489 4.035674 18 C 4.593357 4.027199 3.572706 3.833444 4.393099 19 O 4.274915 3.564187 3.565169 4.275522 4.817333 20 H 4.126966 4.612582 5.047660 4.980407 4.568262 21 H 4.980652 5.046716 4.611972 4.125868 4.107553 22 O 5.358997 4.582826 3.774453 4.025203 4.851228 23 O 4.025384 3.775240 4.584901 5.359915 5.474372 6 7 8 9 10 6 C 0.000000 7 H 2.134399 0.000000 8 H 3.204461 2.512205 0.000000 9 H 3.678436 4.196367 2.250147 0.000000 10 H 3.438731 5.020221 4.195657 2.511853 0.000000 11 H 2.185210 4.312236 4.750730 4.127342 2.496945 12 H 1.099979 2.496945 4.126962 4.751611 4.312233 13 H 3.215089 2.500313 1.803933 2.887341 4.195174 14 H 3.688449 4.194446 2.888047 1.803944 2.500646 15 C 4.393059 4.069511 2.688578 3.515125 5.289370 16 C 4.035968 4.296967 3.533257 3.940828 5.022873 17 C 4.271113 5.023345 3.938816 3.534131 4.296030 18 C 4.753029 5.288840 3.512277 2.689246 4.069492 19 O 4.817158 4.755565 2.723139 2.725389 4.756412 20 H 4.108006 4.293867 4.139801 4.833263 5.681973 21 H 4.568757 5.682705 4.831149 4.139880 4.292110 22 O 5.474294 6.161417 4.187466 2.747298 3.957296 23 O 4.851077 3.957235 2.748032 4.190834 6.162391 11 12 13 14 15 11 H 0.000000 12 H 2.462169 0.000000 13 H 4.760802 4.135086 0.000000 14 H 4.134703 4.759920 2.259669 0.000000 15 C 5.542212 5.011957 4.475612 5.018062 0.000000 16 C 4.815333 4.457853 5.143946 5.432781 1.497076 17 C 4.457348 4.816156 5.431748 5.144194 2.303915 18 C 5.012087 5.542599 5.016092 4.476163 2.273562 19 O 5.636208 5.636096 4.421148 4.422907 1.409906 20 H 4.994767 4.261383 5.636026 6.164956 2.268143 21 H 4.260746 4.996015 6.163938 5.635565 3.379504 22 O 5.413242 6.343845 5.468715 4.458663 3.403575 23 O 6.343454 5.412722 4.458683 5.471374 1.216940 16 17 18 19 20 16 C 0.000000 17 C 1.348891 0.000000 18 C 2.303916 1.497077 0.000000 19 O 2.356477 2.356476 1.409903 0.000000 20 H 1.090458 2.216519 3.379505 3.383406 0.000000 21 H 2.216518 1.090458 2.268143 3.383404 2.760681 22 O 3.505490 2.508822 1.216941 2.239902 4.566073 23 O 2.508822 3.505489 3.403573 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): 1.0949323 0.6255612 0.5355308 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5320894665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.947644512055E-01 A.U. after 12 cycles Convg = 0.3450D-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 -0.000152658 -0.000015086 0.000072159 2 6 -0.000000614 0.000007141 -0.000037057 3 6 -0.000000401 -0.000006831 -0.000037052 4 6 -0.000152162 0.000015307 0.000071769 5 6 -0.000280274 -0.000010357 0.000186055 6 6 -0.000280596 0.000010461 0.000186228 7 1 -0.000011963 -0.000001073 0.000006194 8 1 -0.000011136 -0.000002014 -0.000014750 9 1 -0.000011048 0.000002085 -0.000014739 10 1 -0.000011888 0.000001092 0.000006130 11 1 -0.000027929 0.000002945 0.000029619 12 1 -0.000027954 -0.000002981 0.000029680 13 1 0.000015572 -0.000002207 -0.000008189 14 1 0.000015574 0.000002194 -0.000008146 15 6 0.000087221 -0.000003451 -0.000063038 16 6 0.000496276 0.000013727 -0.000156250 17 6 0.000496216 -0.000014214 -0.000156232 18 6 0.000087114 0.000003291 -0.000063012 19 8 -0.000207107 0.000000053 -0.000021676 20 1 0.000071188 -0.000015996 0.000003504 21 1 0.000071191 0.000015914 0.000003502 22 8 -0.000082389 0.000035258 -0.000007326 23 8 -0.000082233 -0.000035256 -0.000007375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496276 RMS 0.000115909 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 = 15.12375 # 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 -2.059923 1.409335 0.505160 2 6 0 -1.283086 0.760139 1.587219 3 6 0 -1.284435 -0.761587 1.586376 4 6 0 -2.061476 -1.408204 0.502920 5 6 0 -2.723432 -0.722309 -0.442139 6 6 0 -2.722754 0.725673 -0.440904 7 1 0 -2.061669 2.510652 0.524712 8 1 0 -0.217272 1.123427 1.517173 9 1 0 -0.219198 -1.126649 1.516916 10 1 0 -2.064288 -2.509550 0.520613 11 1 0 -3.294008 -1.228454 -1.234736 12 1 0 -3.293051 1.233704 -1.232493 13 1 0 -1.679685 1.128883 2.573306 14 1 0 -1.682621 -1.130747 2.571674 15 6 0 1.666014 1.136374 -0.400093 16 6 0 1.139384 0.674475 -1.723179 17 6 0 1.138763 -0.674413 -1.723382 18 6 0 1.664957 -1.137195 -0.400430 19 8 0 1.974324 -0.000671 0.374443 20 1 0 0.825992 1.380648 -2.492734 21 1 0 0.824722 -1.380065 -2.493150 22 8 0 1.865002 -2.222501 0.112430 23 8 0 1.867086 2.221339 0.113085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481817 0.000000 3 C 2.546235 1.521727 0.000000 4 C 2.817540 2.546235 1.481818 0.000000 5 C 2.425186 2.896644 2.487394 1.342302 0.000000 6 C 1.342302 2.487391 2.896648 2.425186 1.447983 7 H 1.101492 2.190755 3.526864 3.918916 3.438716 8 H 2.121621 1.128204 2.167234 3.292257 3.677837 9 H 3.292892 2.167204 1.128196 2.121662 3.205086 10 H 3.918918 3.526868 2.190753 1.101492 2.134384 11 H 3.392363 3.995214 3.494999 2.137964 1.099976 12 H 2.137964 3.494997 3.995216 3.392361 2.185203 13 H 2.121429 1.125003 2.168901 3.296829 3.689070 14 H 3.296187 2.168924 1.125008 2.121381 3.214526 15 C 3.844034 3.576052 4.031558 4.602661 4.766939 16 C 3.967504 4.102979 4.346301 4.420246 4.302723 17 C 4.420408 4.345500 4.102924 3.966913 4.069451 18 C 4.602134 4.030084 3.575946 3.843928 4.408155 19 O 4.275553 3.558142 3.559112 4.276135 4.822497 20 H 4.161334 4.634571 5.067762 5.008903 4.607144 21 H 5.009171 5.066827 4.633960 4.160211 4.150745 22 O 5.361857 4.580568 3.771702 4.028993 4.859203 23 O 4.029203 3.772500 4.582632 5.362756 5.481441 6 7 8 9 10 6 C 0.000000 7 H 2.134384 0.000000 8 H 3.204639 2.512205 0.000000 9 H 3.678580 4.196323 2.250077 0.000000 10 H 3.438715 5.020204 4.195608 2.511850 0.000000 11 H 2.185203 4.312218 4.750857 4.127518 2.496932 12 H 1.099976 2.496932 4.127135 4.751746 4.312214 13 H 3.214971 2.500387 1.803912 2.887284 4.195196 14 H 3.688332 4.194463 2.887996 1.803923 2.500723 15 C 4.408132 4.079157 2.687534 3.514288 5.296755 16 C 4.069762 4.321030 3.541462 3.948166 5.043425 17 C 4.303058 5.043940 3.946170 3.542330 4.320044 18 C 4.766962 5.296264 3.511466 2.688190 4.079086 19 O 4.822334 4.755898 2.715238 2.717463 4.756703 20 H 4.151216 4.326717 4.151375 4.843165 5.706805 21 H 4.607649 5.707576 4.841065 4.151459 4.324914 22 O 5.481370 6.163721 4.183826 2.741780 3.960850 23 O 4.859069 3.960841 2.742521 4.187164 6.164665 11 12 13 14 15 11 H 0.000000 12 H 2.462158 0.000000 13 H 4.760700 4.134979 0.000000 14 H 4.134593 4.759811 2.259633 0.000000 15 C 5.557954 5.029383 4.476031 5.018425 0.000000 16 C 4.849194 4.494440 5.158820 5.446862 1.497079 17 C 4.493906 4.850037 5.445829 5.159065 2.303918 18 C 5.029485 5.558357 5.016457 4.476574 2.273570 19 O 5.643777 5.643683 4.411651 4.413405 1.409905 20 H 5.036305 4.310025 5.657434 6.184535 2.268138 21 H 4.309353 5.037568 6.183514 5.656975 3.379516 22 O 5.423870 6.352927 5.463743 4.452576 3.403575 23 O 6.352525 5.423377 4.452609 5.466403 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 1.409902 0.000000 20 H 1.090463 2.216530 3.379517 3.383402 0.000000 21 H 2.216530 1.090463 2.268139 3.383401 2.760713 22 O 3.505490 2.508826 1.216936 2.239895 4.566082 23 O 2.508825 3.505488 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): 1.0949302 0.6227018 0.5334359 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2772356616 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.948396130983E-01 A.U. after 12 cycles Convg = 0.3472D-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= 10 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 -0.000141109 -0.000015370 0.000066526 2 6 0.000001158 0.000007235 -0.000036935 3 6 0.000001432 -0.000006912 -0.000036970 4 6 -0.000140605 0.000015600 0.000066141 5 6 -0.000259693 -0.000010587 0.000176075 6 6 -0.000260011 0.000010671 0.000176228 7 1 -0.000011008 -0.000001095 0.000005726 8 1 -0.000011145 -0.000002009 -0.000013892 9 1 -0.000011066 0.000002093 -0.000013896 10 1 -0.000010933 0.000001115 0.000005664 11 1 -0.000025475 0.000003002 0.000028563 12 1 -0.000025498 -0.000003041 0.000028617 13 1 0.000015034 -0.000002233 -0.000008665 14 1 0.000015060 0.000002222 -0.000008640 15 6 0.000079586 -0.000003143 -0.000059984 16 6 0.000466963 0.000013890 -0.000138345 17 6 0.000466910 -0.000014365 -0.000138333 18 6 0.000079485 0.000002979 -0.000059966 19 8 -0.000199352 0.000000044 -0.000029535 20 1 0.000067496 -0.000016159 0.000006076 21 1 0.000067499 0.000016079 0.000006073 22 8 -0.000082432 0.000035904 -0.000010246 23 8 -0.000082293 -0.000035920 -0.000010281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466963 RMS 0.000108676 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 = 15.38911 # 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 -2.065769 1.409334 0.508218 2 6 0 -1.282828 0.760144 1.585857 3 6 0 -1.284164 -0.761579 1.585012 4 6 0 -2.067297 -1.408195 0.505963 5 6 0 -2.734869 -0.722304 -0.435135 6 6 0 -2.734203 0.725674 -0.433891 7 1 0 -2.067224 2.510648 0.527639 8 1 0 -0.217401 1.123416 1.509929 9 1 0 -0.219301 -1.126599 1.509671 10 1 0 -2.069799 -2.509538 0.523515 11 1 0 -3.309937 -1.228446 -1.224474 12 1 0 -3.309002 1.233700 -1.222216 13 1 0 -1.673898 1.128858 2.574166 14 1 0 -1.676821 -1.130733 2.572532 15 6 0 1.669657 1.136375 -0.402018 16 6 0 1.158537 0.674465 -1.731171 17 6 0 1.157914 -0.674422 -1.731374 18 6 0 1.668597 -1.137203 -0.402354 19 8 0 1.968907 -0.000671 0.376063 20 1 0 0.854284 1.380650 -2.504380 21 1 0 0.853010 -1.380094 -2.504795 22 8 0 1.862583 -2.222497 0.112842 23 8 0 1.864673 2.221332 0.113495 --------------------------------------------------------------------- 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 1.481808 0.000000 5 C 2.425178 2.896633 2.487384 1.342298 0.000000 6 C 1.342298 2.487380 2.896637 2.425178 1.447979 7 H 1.101486 2.190746 3.526853 3.918903 3.438700 8 H 2.121707 1.128214 2.167216 3.292281 3.677988 9 H 3.292918 2.167186 1.128206 2.121748 3.205278 10 H 3.918904 3.526856 2.190744 1.101486 2.134369 11 H 3.392354 3.995200 3.494986 2.137961 1.099973 12 H 2.137961 3.494984 3.995202 3.392351 2.185195 13 H 2.121408 1.125006 2.168887 3.296796 3.688950 14 H 3.296152 2.168911 1.125011 2.121359 3.214396 15 C 3.854406 3.579157 4.034300 4.611300 4.780756 16 C 3.993876 4.119501 4.361890 4.443900 4.334660 17 C 4.444091 4.361104 4.119436 3.993255 4.103204 18 C 4.610801 4.032843 3.579038 3.854268 4.423090 19 O 4.276002 3.551933 3.552888 4.276557 4.827453 20 H 4.195627 4.656428 5.087753 5.037406 4.646096 21 H 5.037701 5.086832 4.655813 4.194478 4.193930 22 O 5.364557 4.578158 3.768764 4.032566 4.866972 23 O 4.032805 3.769573 4.580207 5.365434 5.488330 6 7 8 9 10 6 C 0.000000 7 H 2.134370 0.000000 8 H 3.204829 2.512201 0.000000 9 H 3.678734 4.196281 2.250015 0.000000 10 H 3.438700 5.020188 4.195562 2.511845 0.000000 11 H 2.185195 4.312199 4.750999 4.127706 2.496919 12 H 1.099973 2.496919 4.127321 4.751892 4.312196 13 H 3.214842 2.500464 1.803888 2.887228 4.195216 14 H 3.688209 4.194480 2.887944 1.803900 2.500801 15 C 4.423085 4.088663 2.686391 3.513370 5.304038 16 C 4.103533 4.345035 3.549577 3.955418 5.063955 17 C 4.335009 5.064516 3.953449 3.550431 4.343996 18 C 4.780790 5.303589 3.510586 2.687027 4.088537 19 O 4.827303 4.756054 2.707243 2.709435 4.756816 20 H 4.194420 4.359501 4.162855 4.852988 5.731664 21 H 4.646612 5.732477 4.850912 4.162938 4.357650 22 O 5.488267 6.165882 4.180110 2.736122 3.964173 23 O 4.866856 3.964219 2.736874 4.183407 6.166791 11 12 13 14 15 11 H 0.000000 12 H 2.462148 0.000000 13 H 4.760586 4.134861 0.000000 14 H 4.134474 4.759693 2.259594 0.000000 15 C 5.573613 5.046706 4.476280 5.018629 0.000000 16 C 4.883141 4.531080 5.173499 5.460756 1.497082 17 C 4.530516 4.884006 5.459730 5.173736 2.303922 18 C 5.046781 5.574033 5.016670 4.476808 2.273578 19 O 5.651136 5.651061 4.401991 4.403732 1.409905 20 H 5.078019 4.358726 5.678621 6.203917 2.268134 21 H 4.358020 5.079298 6.202898 5.678158 3.379526 22 O 5.434290 6.361837 5.458607 4.446280 3.403574 23 O 6.361424 5.433825 4.446333 5.461262 1.216930 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 C 2.303922 1.497083 0.000000 19 O 2.356468 2.356467 1.409902 0.000000 20 H 1.090468 2.216541 3.379527 3.383398 0.000000 21 H 2.216541 1.090467 2.268135 3.383397 2.760744 22 O 3.505489 2.508829 1.216931 2.239889 4.566091 23 O 2.508829 3.505488 3.403572 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): 1.0949965 0.6198948 0.5313605 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0291356773 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949099229045E-01 A.U. after 11 cycles Convg = 0.9385D-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 -0.000130800 -0.000015509 0.000061627 2 6 0.000001740 0.000007264 -0.000035956 3 6 0.000002073 -0.000006926 -0.000036028 4 6 -0.000130296 0.000015748 0.000061256 5 6 -0.000240400 -0.000010710 0.000166456 6 6 -0.000240718 0.000010775 0.000166591 7 1 -0.000010168 -0.000001107 0.000005321 8 1 -0.000011146 -0.000001989 -0.000012979 9 1 -0.000011079 0.000002085 -0.000012993 10 1 -0.000010094 0.000001129 0.000005260 11 1 -0.000023175 0.000003029 0.000027454 12 1 -0.000023194 -0.000003070 0.000027499 13 1 0.000014357 -0.000002239 -0.000008972 14 1 0.000014403 0.000002230 -0.000008967 15 6 0.000072904 -0.000002855 -0.000057389 16 6 0.000439663 0.000014045 -0.000121982 17 6 0.000439628 -0.000014509 -0.000121980 18 6 0.000072804 0.000002672 -0.000057394 19 8 -0.000191341 0.000000041 -0.000037059 20 1 0.000064008 -0.000016313 0.000008453 21 1 0.000064017 0.000016235 0.000008450 22 8 -0.000081646 0.000036523 -0.000013326 23 8 -0.000081542 -0.000036550 -0.000013343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439663 RMS 0.000101970 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 = 15.65446 # 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 -2.071552 1.409335 0.511274 2 6 0 -1.282546 0.760150 1.584469 3 6 0 -1.283865 -0.761570 1.583618 4 6 0 -2.073053 -1.408185 0.509005 5 6 0 -2.746218 -0.722299 -0.428098 6 6 0 -2.745566 0.725675 -0.426847 7 1 0 -2.072711 2.510645 0.530557 8 1 0 -0.217538 1.123411 1.502683 9 1 0 -0.219408 -1.126549 1.502417 10 1 0 -2.075239 -2.509526 0.526406 11 1 0 -3.325759 -1.228440 -1.214156 12 1 0 -3.324846 1.233696 -1.211883 13 1 0 -1.668092 1.128831 2.574961 14 1 0 -1.670993 -1.130718 2.573326 15 6 0 1.673248 1.136375 -0.403952 16 6 0 1.177778 0.674455 -1.739017 17 6 0 1.177153 -0.674432 -1.739219 18 6 0 1.672186 -1.137211 -0.404288 19 8 0 1.963383 -0.000671 0.377572 20 1 0 0.882746 1.380652 -2.515787 21 1 0 0.881468 -1.380122 -2.516201 22 8 0 1.860035 -2.222493 0.113190 23 8 0 1.862129 2.221325 0.113844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481796 0.000000 3 C 2.546213 1.521720 0.000000 4 C 2.817521 2.546213 1.481797 0.000000 5 C 2.425171 2.896622 2.487373 1.342295 0.000000 6 C 1.342295 2.487370 2.896625 2.425171 1.447975 7 H 1.101480 2.190737 3.526841 3.918890 3.438686 8 H 2.121794 1.128224 2.167201 3.292311 3.678149 9 H 3.292948 2.167170 1.128216 2.121835 3.205476 10 H 3.918891 3.526845 2.190735 1.101480 2.134355 11 H 3.392344 3.995186 3.494974 2.137958 1.099970 12 H 2.137958 3.494971 3.995187 3.392342 2.185188 13 H 2.121384 1.125010 2.168872 3.296759 3.688821 14 H 3.296115 2.168896 1.125015 2.121335 3.214260 15 C 3.864670 3.582189 4.036973 4.619854 4.794469 16 C 4.020199 4.135951 4.377414 4.467538 4.366597 17 C 4.467760 4.376647 4.135874 4.019545 4.136928 18 C 4.619385 4.035538 3.582054 3.864498 4.437906 19 O 4.276294 3.545631 3.546566 4.276819 4.832203 20 H 4.229869 4.678206 5.107685 5.065938 4.685106 21 H 5.066261 5.106781 4.677584 4.228694 4.237100 22 O 5.367124 4.575656 3.765709 4.035957 4.874540 23 O 4.036227 3.766530 4.577683 5.367975 5.495042 6 7 8 9 10 6 C 0.000000 7 H 2.134356 0.000000 8 H 3.205027 2.512193 0.000000 9 H 3.678895 4.196240 2.249961 0.000000 10 H 3.438685 5.020173 4.195521 2.511838 0.000000 11 H 2.185188 4.312182 4.751153 4.127901 2.496906 12 H 1.099970 2.496906 4.127517 4.752045 4.312178 13 H 3.214706 2.500543 1.803862 2.887174 4.195234 14 H 3.688081 4.194498 2.887890 1.803874 2.500881 15 C 4.437918 4.098065 2.685237 3.512438 5.311245 16 C 4.137274 4.369009 3.557679 3.962655 5.084486 17 C 4.366961 5.085097 3.960723 3.558510 4.367915 18 C 4.794516 5.310842 3.509702 2.685845 4.097882 19 O 4.832066 4.756066 2.699232 2.701380 4.756782 20 H 4.237607 4.392245 4.174314 4.862794 5.756570 21 H 4.685634 5.757428 4.860753 4.174389 4.390346 22 O 5.494988 6.167924 4.176371 2.730408 3.967306 23 O 4.874440 3.967407 2.731173 4.179617 6.168795 11 12 13 14 15 11 H 0.000000 12 H 2.462138 0.000000 13 H 4.760462 4.134734 0.000000 14 H 4.134347 4.759569 2.259552 0.000000 15 C 5.589173 5.063909 4.476442 5.018749 0.000000 16 C 4.917147 4.567740 5.188048 5.474526 1.497084 17 C 4.567147 4.918032 5.473511 5.188273 2.303925 18 C 5.063957 5.589610 5.016805 4.476948 2.273587 19 O 5.658271 5.658215 4.392255 4.393976 1.409905 20 H 5.119875 4.407447 5.699641 6.223153 2.268130 21 H 4.406710 5.121169 6.222141 5.699171 3.379537 22 O 5.444488 6.370562 5.453381 4.439864 3.403575 23 O 6.370137 5.444050 4.439944 5.456024 1.216924 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 C 2.303926 1.497084 0.000000 19 O 2.356463 2.356462 1.409902 0.000000 20 H 1.090473 2.216552 3.379538 3.383394 0.000000 21 H 2.216551 1.090472 2.268131 3.383392 2.760774 22 O 3.505489 2.508832 1.216925 2.239882 4.566100 23 O 2.508832 3.505487 3.403573 2.239883 2.929314 21 22 23 21 H 0.000000 22 O 2.929314 0.000000 23 O 4.566098 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): 1.0951273 0.6171304 0.5292988 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.7865764057 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.949757133217E-01 A.U. after 11 cycles Convg = 0.9320D-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 -0.000121576 -0.000015493 0.000057375 2 6 0.000001372 0.000007233 -0.000034271 3 6 0.000001741 -0.000006884 -0.000034364 4 6 -0.000121062 0.000015743 0.000057012 5 6 -0.000222394 -0.000010725 0.000157185 6 6 -0.000222697 0.000010771 0.000157295 7 1 -0.000009415 -0.000001108 0.000004962 8 1 -0.000011121 -0.000001955 -0.000012023 9 1 -0.000011068 0.000002061 -0.000012048 10 1 -0.000009342 0.000001130 0.000004905 11 1 -0.000021036 0.000003028 0.000026291 12 1 -0.000021058 -0.000003070 0.000026332 13 1 0.000013563 -0.000002222 -0.000009122 14 1 0.000013628 0.000002221 -0.000009134 15 6 0.000066981 -0.000002565 -0.000055180 16 6 0.000414219 0.000014197 -0.000107022 17 6 0.000414182 -0.000014644 -0.000107023 18 6 0.000066933 0.000002400 -0.000055176 19 8 -0.000183094 0.000000017 -0.000044252 20 1 0.000060721 -0.000016456 0.000010646 21 1 0.000060726 0.000016383 0.000010645 22 8 -0.000080141 0.000037091 -0.000016522 23 8 -0.000080062 -0.000037154 -0.000016511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414219 RMS 0.000095746 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 = 15.91982 # 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 -2.077287 1.409335 0.514339 2 6 0 -1.282279 0.760156 1.583084 3 6 0 -1.283579 -0.761560 1.582228 4 6 0 -2.078760 -1.408176 0.512056 5 6 0 -2.757471 -0.722294 -0.421038 6 6 0 -2.756832 0.725676 -0.419778 7 1 0 -2.078148 2.510643 0.533477 8 1 0 -0.217723 1.123413 1.495487 9 1 0 -0.219560 -1.126500 1.495209 10 1 0 -2.080627 -2.509513 0.529301 11 1 0 -3.341444 -1.228434 -1.203804 12 1 0 -3.340554 1.233692 -1.201517 13 1 0 -1.662332 1.128802 2.575715 14 1 0 -1.665203 -1.130702 2.574077 15 6 0 1.676801 1.136376 -0.405906 16 6 0 1.197114 0.674444 -1.746720 17 6 0 1.196488 -0.674441 -1.746922 18 6 0 1.675736 -1.137220 -0.406242 19 8 0 1.957766 -0.000672 0.378959 20 1 0 0.911381 1.380652 -2.526956 21 1 0 0.910101 -1.380149 -2.527370 22 8 0 1.857376 -2.222490 0.113462 23 8 0 1.859473 2.221318 0.114116 --------------------------------------------------------------------- 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 1.481787 0.000000 5 C 2.425164 2.896611 2.487362 1.342291 0.000000 6 C 1.342291 2.487359 2.896614 2.425164 1.447971 7 H 1.101474 2.190728 3.526830 3.918877 3.438671 8 H 2.121882 1.128232 2.167187 3.292345 3.678317 9 H 3.292980 2.167156 1.128225 2.121923 3.205679 10 H 3.918879 3.526834 2.190726 1.101474 2.134342 11 H 3.392335 3.995172 3.494961 2.137955 1.099967 12 H 2.137955 3.494959 3.995173 3.392333 2.185181 13 H 2.121357 1.125014 2.168857 3.296719 3.688687 14 H 3.296077 2.168881 1.125019 2.121309 3.214118 15 C 3.874859 3.585216 4.039639 4.628351 4.808081 16 C 4.046499 4.152389 4.392931 4.491183 4.398528 17 C 4.491440 4.392186 4.152296 4.045812 4.170617 18 C 4.627915 4.038231 3.585063 3.874652 4.452606 19 O 4.276460 3.539303 3.540216 4.276953 4.836754 20 H 4.264087 4.699956 5.127603 5.094516 4.724166 21 H 5.094871 5.126722 4.699328 4.262885 4.280245 22 O 5.369584 4.573117 3.762604 4.039202 4.881914 23 O 4.039503 3.763438 4.575117 5.370406 5.501583 6 7 8 9 10 6 C 0.000000 7 H 2.134342 0.000000 8 H 3.205232 2.512180 0.000000 9 H 3.679060 4.196199 2.249914 0.000000 10 H 3.438671 5.020159 4.195484 2.511827 0.000000 11 H 2.185181 4.312165 4.751315 4.128102 2.496894 12 H 1.099967 2.496893 4.127719 4.752204 4.312161 13 H 3.214563 2.500624 1.803834 2.887122 4.195250 14 H 3.687948 4.194516 2.887835 1.803845 2.500961 15 C 4.452636 4.107395 2.684154 3.511556 5.318400 16 C 4.170982 4.392979 3.565844 3.969946 5.105041 17 C 4.398907 5.105705 3.968059 3.566646 4.391829 18 C 4.808142 5.318047 3.508878 2.684730 4.107152 19 O 4.836631 4.755963 2.691274 2.693372 4.756628 20 H 4.280769 4.424977 4.185821 4.872643 5.781540 21 H 4.724706 5.782447 4.870646 4.185883 4.423026 22 O 5.501540 6.169871 4.172661 2.724717 3.970286 23 O 4.881830 3.970445 2.725496 4.175845 6.170700 11 12 13 14 15 11 H 0.000000 12 H 2.462128 0.000000 13 H 4.760330 4.134599 0.000000 14 H 4.134213 4.759440 2.259507 0.000000 15 C 5.604619 5.080975 4.476597 5.018857 0.000000 16 C 4.951183 4.604392 5.202530 5.488233 1.497085 17 C 4.603772 4.952089 5.487233 5.202738 2.303928 18 C 5.080996 5.605073 5.016933 4.477077 2.273596 19 O 5.665172 5.665135 4.382529 4.384224 1.409905 20 H 5.161839 4.456157 5.720549 6.242293 2.268125 21 H 4.455388 5.163150 6.241292 5.720068 3.379547 22 O 5.454454 6.379093 5.448136 4.433417 3.403575 23 O 6.378656 5.454042 4.433528 5.450761 1.216919 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303929 1.497086 0.000000 19 O 2.356456 2.356455 1.409902 0.000000 20 H 1.090477 2.216562 3.379548 3.383389 0.000000 21 H 2.216562 1.090477 2.268126 3.383388 2.760802 22 O 3.505488 2.508835 1.216920 2.239875 4.566108 23 O 2.508835 3.505487 3.403573 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): 1.0953188 0.6143991 0.5272453 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5483735578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950372904159E-01 A.U. after 11 cycles Convg = 0.9053D-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 -0.000113314 -0.000015337 0.000053681 2 6 0.000000293 0.000007142 -0.000032043 3 6 0.000000688 -0.000006777 -0.000032154 4 6 -0.000112808 0.000015596 0.000053336 5 6 -0.000205592 -0.000010647 0.000148236 6 6 -0.000205899 0.000010676 0.000148323 7 1 -0.000008755 -0.000001098 0.000004655 8 1 -0.000011059 -0.000001907 -0.000011058 9 1 -0.000011016 0.000002021 -0.000011087 10 1 -0.000008682 0.000001122 0.000004599 11 1 -0.000019062 0.000002998 0.000025085 12 1 -0.000019082 -0.000003042 0.000025119 13 1 0.000012691 -0.000002188 -0.000009129 14 1 0.000012769 0.000002192 -0.000009156 15 6 0.000061819 -0.000002306 -0.000053299 16 6 0.000390437 0.000014339 -0.000093327 17 6 0.000390401 -0.000014770 -0.000093332 18 6 0.000061794 0.000002138 -0.000053312 19 8 -0.000174785 0.000000002 -0.000051066 20 1 0.000057602 -0.000016590 0.000012677 21 1 0.000057611 0.000016519 0.000012675 22 8 -0.000078049 0.000037631 -0.000019727 23 8 -0.000078003 -0.000037715 -0.000019696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390437 RMS 0.000089966 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 = 16.18517 # 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 -2.082991 1.409337 0.517425 2 6 0 -1.282066 0.760164 1.581733 3 6 0 -1.283345 -0.761549 1.580869 4 6 0 -2.084433 -1.408165 0.515127 5 6 0 -2.768617 -0.722289 -0.413960 6 6 0 -2.767994 0.725677 -0.412692 7 1 0 -2.083554 2.510642 0.536414 8 1 0 -0.217991 1.123421 1.488392 9 1 0 -0.219791 -1.126451 1.488097 10 1 0 -2.085981 -2.509501 0.532212 11 1 0 -3.356964 -1.228429 -1.193440 12 1 0 -3.356096 1.233687 -1.191140 13 1 0 -1.656676 1.128772 2.576449 14 1 0 -1.659511 -1.130685 2.574807 15 6 0 1.680326 1.136376 -0.407888 16 6 0 1.216551 0.674434 -1.754286 17 6 0 1.215924 -0.674452 -1.754488 18 6 0 1.679261 -1.137229 -0.408226 19 8 0 1.952072 -0.000673 0.380214 20 1 0 0.940192 1.380652 -2.537889 21 1 0 0.938910 -1.380177 -2.538304 22 8 0 1.854624 -2.222486 0.113644 23 8 0 1.856723 2.221310 0.114301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481775 0.000000 3 C 2.546192 1.521714 0.000000 4 C 2.817503 2.546192 1.481776 0.000000 5 C 2.425158 2.896600 2.487351 1.342288 0.000000 6 C 1.342288 2.487348 2.896603 2.425157 1.447967 7 H 1.101469 2.190719 3.526820 3.918865 3.438657 8 H 2.121969 1.128239 2.167174 3.292383 3.678489 9 H 3.293014 2.167144 1.128232 2.122010 3.205883 10 H 3.918867 3.526823 2.190717 1.101469 2.134328 11 H 3.392326 3.995158 3.494948 2.137953 1.099963 12 H 2.137953 3.494946 3.995159 3.392324 2.185174 13 H 2.121330 1.125017 2.168841 3.296676 3.688548 14 H 3.296039 2.168864 1.125022 2.121282 3.213975 15 C 3.885006 3.588300 4.042354 4.636816 4.821595 16 C 4.072803 4.168867 4.408490 4.514859 4.430448 17 C 4.515153 4.407771 4.168758 4.072082 4.204269 18 C 4.636417 4.040976 3.588128 3.884763 4.467194 19 O 4.276528 3.533011 3.533897 4.276987 4.841111 20 H 4.298302 4.721728 5.147553 5.123160 4.763266 21 H 5.123548 5.146697 4.721091 4.297072 4.323357 22 O 5.371963 4.570592 3.759513 4.042336 4.889102 23 O 4.042668 3.760360 4.572560 5.372753 5.507959 6 7 8 9 10 6 C 0.000000 7 H 2.134328 0.000000 8 H 3.205439 2.512165 0.000000 9 H 3.679228 4.196160 2.249873 0.000000 10 H 3.438657 5.020145 4.195449 2.511814 0.000000 11 H 2.185174 4.312148 4.751481 4.128304 2.496881 12 H 1.099963 2.496881 4.127924 4.752365 4.312144 13 H 3.214417 2.500706 1.803804 2.887071 4.195264 14 H 3.687814 4.194535 2.887780 1.803816 2.501041 15 C 4.467242 4.116687 2.683217 3.510782 5.325530 16 C 4.204651 4.416974 3.574138 3.977349 5.125644 17 C 4.430844 5.126364 3.975517 3.574904 4.415765 18 C 4.821671 5.325231 3.508171 2.683757 4.116381 19 O 4.841003 4.755774 2.683434 2.685473 4.756384 20 H 4.323897 4.457719 4.197439 4.882590 5.806593 21 H 4.763820 5.807551 4.880645 4.197483 4.455716 22 O 5.507930 6.171749 4.169024 2.719119 3.973153 23 O 4.889033 3.973372 2.719913 4.172138 6.172531 11 12 13 14 15 11 H 0.000000 12 H 2.462118 0.000000 13 H 4.760193 4.134460 0.000000 14 H 4.134077 4.759308 2.259460 0.000000 15 C 5.619937 5.097892 4.476819 5.019019 0.000000 16 C 4.985225 4.641012 5.217002 5.501930 1.497086 17 C 4.640363 4.986153 5.500951 5.217190 2.303931 18 C 5.097886 5.620411 5.017122 4.477267 2.273605 19 O 5.671829 5.671812 4.372888 4.374551 1.409905 20 H 5.203883 4.504822 5.741394 6.261384 2.268121 21 H 4.504023 5.205210 6.260398 5.740901 3.379557 22 O 5.464180 6.387425 5.442937 4.427019 3.403576 23 O 6.386973 5.463795 4.427165 5.445537 1.216914 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303932 1.497086 0.000000 19 O 2.356449 2.356448 1.409902 0.000000 20 H 1.090482 2.216573 3.379558 3.383384 0.000000 21 H 2.216572 1.090482 2.268122 3.383382 2.760829 22 O 3.505488 2.508838 1.216915 2.239868 4.566116 23 O 2.508837 3.505487 3.403574 2.239869 2.929308 21 22 23 21 H 0.000000 22 O 2.929308 0.000000 23 O 4.566115 4.443798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0955678 0.6116922 0.5251947 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.3134330268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.950949374338E-01 A.U. after 11 cycles Convg = 0.9059D-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 -0.000105872 -0.000015053 0.000050474 2 6 -0.000001261 0.000007004 -0.000029446 3 6 -0.000000858 -0.000006622 -0.000029559 4 6 -0.000105374 0.000015320 0.000050150 5 6 -0.000189977 -0.000010461 0.000139595 6 6 -0.000190290 0.000010474 0.000139673 7 1 -0.000008166 -0.000001079 0.000004385 8 1 -0.000010953 -0.000001853 -0.000010104 9 1 -0.000010921 0.000001969 -0.000010135 10 1 -0.000008096 0.000001103 0.000004333 11 1 -0.000017248 0.000002941 0.000023842 12 1 -0.000017269 -0.000002985 0.000023874 13 1 0.000011778 -0.000002135 -0.000009019 14 1 0.000011863 0.000002147 -0.000009057 15 6 0.000057280 -0.000002091 -0.000051670 16 6 0.000368171 0.000014470 -0.000080764 17 6 0.000368136 -0.000014886 -0.000080776 18 6 0.000057265 0.000001922 -0.000051693 19 8 -0.000166502 -0.000000010 -0.000057471 20 1 0.000054643 -0.000016713 0.000014550 21 1 0.000054654 0.000016648 0.000014550 22 8 -0.000075499 0.000038107 -0.000022896 23 8 -0.000075502 -0.000038215 -0.000022835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368171 RMS 0.000084598 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 = 16.45052 # 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 -2.088677 1.409339 0.520541 2 6 0 -1.281938 0.760173 1.580439 3 6 0 -1.283195 -0.761537 1.579568 4 6 0 -2.090087 -1.408155 0.518229 5 6 0 -2.779651 -0.722285 -0.406872 6 6 0 -2.779042 0.725678 -0.405597 7 1 0 -2.088945 2.510641 0.539377 8 1 0 -0.218369 1.123433 1.481437 9 1 0 -0.220131 -1.126402 1.481123 10 1 0 -2.091317 -2.509488 0.535150 11 1 0 -3.372296 -1.228425 -1.183085 12 1 0 -3.371451 1.233682 -1.180772 13 1 0 -1.651170 1.128743 2.577182 14 1 0 -1.653967 -1.130667 2.575537 15 6 0 1.683837 1.136375 -0.409907 16 6 0 1.236093 0.674423 -1.761717 17 6 0 1.235465 -0.674463 -1.761921 18 6 0 1.682770 -1.137239 -0.410246 19 8 0 1.946313 -0.000675 0.381328 20 1 0 0.969179 1.380650 -2.548585 21 1 0 0.967895 -1.380204 -2.549002 22 8 0 1.851794 -2.222484 0.113725 23 8 0 1.853895 2.221302 0.114386 --------------------------------------------------------------------- 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 1.481766 0.000000 5 C 2.425151 2.896589 2.487341 1.342285 0.000000 6 C 1.342285 2.487338 2.896593 2.425151 1.447964 7 H 1.101464 2.190710 3.526809 3.918853 3.438644 8 H 2.122054 1.128246 2.167163 3.292421 3.678662 9 H 3.293048 2.167133 1.128239 2.122095 3.206085 10 H 3.918854 3.526813 2.190708 1.101464 2.134315 11 H 3.392317 3.995144 3.494936 2.137950 1.099960 12 H 2.137950 3.494933 3.995145 3.392315 2.185167 13 H 2.121302 1.125021 2.168824 3.296633 3.688408 14 H 3.295999 2.168848 1.125026 2.121254 3.213830 15 C 3.895138 3.591493 4.045164 4.645274 4.835013 16 C 4.099133 4.185432 4.424136 4.538585 4.462353 17 C 4.538918 4.423445 4.185305 4.098376 4.237877 18 C 4.644915 4.043822 3.591303 3.894857 4.481674 19 O 4.276524 3.526806 3.527663 4.276946 4.845277 20 H 4.332532 4.743560 5.167572 5.151882 4.802395 21 H 5.152307 5.166744 4.742915 4.331275 4.366427 22 O 5.374285 4.568126 3.756490 4.045390 4.896111 23 O 4.045752 3.757347 4.570056 5.375038 5.514178 6 7 8 9 10 6 C 0.000000 7 H 2.134315 0.000000 8 H 3.205644 2.512146 0.000000 9 H 3.679395 4.196122 2.249836 0.000000 10 H 3.438644 5.020131 4.195415 2.511799 0.000000 11 H 2.185167 4.312131 4.751649 4.128505 2.496869 12 H 1.099960 2.496869 4.128127 4.752526 4.312128 13 H 3.214270 2.500788 1.803774 2.887022 4.195277 14 H 3.687679 4.194554 2.887726 1.803786 2.501121 15 C 4.481738 4.125970 2.682487 3.510163 5.332657 16 C 4.238278 4.441015 3.582614 3.984918 5.146313 17 C 4.462766 5.147093 3.983144 3.583343 4.439744 18 C 4.835106 5.332415 3.507626 2.682989 4.125600 19 O 4.845185 4.755523 2.675763 2.677739 4.756076 20 H 4.366984 4.490491 4.209218 4.892680 5.831743 21 H 4.802964 5.832755 4.890794 4.209244 4.488436 22 O 5.514164 6.173579 4.165498 2.713678 3.975940 23 O 4.896057 3.976219 2.714484 4.168534 6.174310 11 12 13 14 15 11 H 0.000000 12 H 2.462108 0.000000 13 H 4.760055 4.134319 0.000000 14 H 4.133939 4.759176 2.259412 0.000000 15 C 5.635118 5.114649 4.477167 5.019291 0.000000 16 C 5.019252 4.677577 5.231514 5.515666 1.497086 17 C 4.676899 5.020202 5.514710 5.231680 2.303934 18 C 5.114615 5.635612 5.017425 4.477584 2.273614 19 O 5.678235 5.678240 4.363398 4.365025 1.409904 20 H 5.245976 4.553414 5.762220 6.280465 2.268116 21 H 4.552585 5.247321 6.279497 5.761713 3.379566 22 O 5.473663 6.395552 5.437839 4.420740 3.403577 23 O 6.395084 5.473304 4.420919 5.440409 1.216909 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303935 1.497087 0.000000 19 O 2.356441 2.356440 1.409901 0.000000 20 H 1.090487 2.216583 3.379567 3.383378 0.000000 21 H 2.216582 1.090487 2.268117 3.383376 2.760854 22 O 3.505487 2.508840 1.216911 2.239861 4.566123 23 O 2.508840 3.505486 3.403575 2.239862 2.929306 21 22 23 21 H 0.000000 22 O 2.929305 0.000000 23 O 4.566122 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): 1.0958715 0.6090027 0.5231428 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0808158724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951489180101E-01 A.U. after 11 cycles Convg = 0.9786D-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 -0.000099131 -0.000014660 0.000047656 2 6 -0.000003063 0.000006828 -0.000026647 3 6 -0.000002666 -0.000006427 -0.000026757 4 6 -0.000098630 0.000014930 0.000047343 5 6 -0.000175516 -0.000010202 0.000131301 6 6 -0.000175812 0.000010203 0.000131357 7 1 -0.000007639 -0.000001051 0.000004148 8 1 -0.000010805 -0.000001791 -0.000009180 9 1 -0.000010778 0.000001908 -0.000009210 10 1 -0.000007569 0.000001077 0.000004098 11 1 -0.000015598 0.000002866 0.000022586 12 1 -0.000015618 -0.000002912 0.000022616 13 1 0.000010853 -0.000002072 -0.000008819 14 1 0.000010939 0.000002088 -0.000008862 15 6 0.000053231 -0.000001896 -0.000050236 16 6 0.000347275 0.000014592 -0.000069219 17 6 0.000347251 -0.000014989 -0.000069241 18 6 0.000053237 0.000001728 -0.000050277 19 8 -0.000158339 -0.000000026 -0.000063444 20 1 0.000051831 -0.000016826 0.000016284 21 1 0.000051846 0.000016766 0.000016284 22 8 -0.000072627 0.000038544 -0.000025931 23 8 -0.000072672 -0.000038677 -0.000025849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347275 RMS 0.000079611 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 = 16.71588 # 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 -2.094355 1.409341 0.523694 2 6 0 -1.281920 0.760184 1.579222 3 6 0 -1.283152 -0.761523 1.578343 4 6 0 -2.095731 -1.408143 0.521368 5 6 0 -2.790567 -0.722281 -0.399781 6 6 0 -2.789974 0.725679 -0.398499 7 1 0 -2.094335 2.510641 0.542375 8 1 0 -0.218879 1.123450 1.474653 9 1 0 -0.220601 -1.126352 1.474321 10 1 0 -2.096648 -2.509474 0.538123 11 1 0 -3.387422 -1.228421 -1.172755 12 1 0 -3.386602 1.233676 -1.170430 13 1 0 -1.645851 1.128715 2.577931 14 1 0 -1.648607 -1.130647 2.576282 15 6 0 1.687339 1.136374 -0.411968 16 6 0 1.255742 0.674412 -1.769016 17 6 0 1.255114 -0.674474 -1.769221 18 6 0 1.686273 -1.137249 -0.412310 19 8 0 1.940498 -0.000678 0.382294 20 1 0 0.998340 1.380648 -2.559045 21 1 0 0.997057 -1.380230 -2.559465 22 8 0 1.848901 -2.222482 0.113697 23 8 0 1.851000 2.221293 0.114362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481754 0.000000 3 C 2.546171 1.521708 0.000000 4 C 2.817486 2.546171 1.481755 0.000000 5 C 2.425145 2.896579 2.487331 1.342282 0.000000 6 C 1.342282 2.487328 2.896582 2.425145 1.447961 7 H 1.101458 2.190701 3.526799 3.918841 3.438631 8 H 2.122137 1.128251 2.167153 3.292459 3.678831 9 H 3.293082 2.167123 1.128244 2.122178 3.206284 10 H 3.918842 3.526802 2.190700 1.101458 2.134302 11 H 3.392308 3.995131 3.494923 2.137947 1.099956 12 H 2.137947 3.494921 3.995132 3.392306 2.185160 13 H 2.121273 1.125025 2.168808 3.296589 3.688269 14 H 3.295960 2.168832 1.125030 2.121225 3.213688 15 C 3.905276 3.594837 4.048107 4.653741 4.848339 16 C 4.125504 4.202116 4.439899 4.562375 4.494237 17 C 4.562750 4.439240 4.201971 4.124710 4.271438 18 C 4.653426 4.046804 3.594629 3.904958 4.496049 19 O 4.276468 3.520727 3.521553 4.276850 4.849260 20 H 4.366791 4.765482 5.187686 5.180692 4.841543 21 H 5.181158 5.186890 4.764830 4.365506 4.409447 22 O 5.376570 4.565753 3.753578 4.048390 4.902950 23 O 4.048783 3.754443 4.567641 5.377281 5.520245 6 7 8 9 10 6 C 0.000000 7 H 2.134302 0.000000 8 H 3.205846 2.512126 0.000000 9 H 3.679559 4.196084 2.249803 0.000000 10 H 3.438630 5.020118 4.195383 2.511781 0.000000 11 H 2.185160 4.312115 4.751813 4.128702 2.496858 12 H 1.099956 2.496857 4.128327 4.752684 4.312112 13 H 3.214124 2.500869 1.803745 2.886974 4.195290 14 H 3.687545 4.194572 2.887674 1.803757 2.501199 15 C 4.496130 4.135268 2.682010 3.509737 5.339798 16 C 4.271857 4.465118 3.591314 3.992690 5.167063 17 C 4.494669 5.167905 3.990978 3.592004 4.463785 18 C 4.848452 5.339619 3.507278 2.682473 4.134830 19 O 4.849185 4.755231 2.668299 2.670208 4.755721 20 H 4.410018 4.523310 4.221196 4.902949 5.857000 21 H 4.842130 5.858071 4.901124 4.221205 4.521200 22 O 5.520250 6.175381 4.162112 2.708438 3.978676 23 O 4.902910 3.979018 2.709253 4.165062 6.176055 11 12 13 14 15 11 H 0.000000 12 H 2.462098 0.000000 13 H 4.759917 4.134180 0.000000 14 H 4.133802 4.759044 2.259364 0.000000 15 C 5.650155 5.131239 4.477690 5.019718 0.000000 16 C 5.053243 4.714068 5.246102 5.529476 1.497086 17 C 4.713361 5.054218 5.528546 5.246246 2.303937 18 C 5.131176 5.650672 5.017887 4.478075 2.273624 19 O 5.684387 5.684415 4.354107 4.355696 1.409904 20 H 5.288094 4.601909 5.783056 6.299565 2.268112 21 H 4.601050 5.289460 6.298619 5.782536 3.379575 22 O 5.482900 6.403475 5.432887 4.414634 3.403577 23 O 6.402988 5.482568 4.414846 5.435421 1.216905 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303937 1.497087 0.000000 19 O 2.356433 2.356431 1.409901 0.000000 20 H 1.090491 2.216592 3.379576 3.383371 0.000000 21 H 2.216592 1.090491 2.268113 3.383370 2.760878 22 O 3.505487 2.508842 1.216906 2.239854 4.566130 23 O 2.508842 3.505486 3.403575 2.239855 2.929304 21 22 23 21 H 0.000000 22 O 2.929303 0.000000 23 O 4.566129 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): 1.0962281 0.6063249 0.5210863 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8497845657 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.951994784489E-01 A.U. after 11 cycles Convg = 0.9411D-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 -0.000092950 -0.000014191 0.000045137 2 6 -0.000004928 0.000006628 -0.000023807 3 6 -0.000004542 -0.000006210 -0.000023904 4 6 -0.000092466 0.000014467 0.000044842 5 6 -0.000162142 -0.000009881 0.000123363 6 6 -0.000162455 0.000009870 0.000123417 7 1 -0.000007163 -0.000001018 0.000003934 8 1 -0.000010617 -0.000001727 -0.000008301 9 1 -0.000010592 0.000001840 -0.000008328 10 1 -0.000007096 0.000001044 0.000003887 11 1 -0.000014100 0.000002772 0.000021339 12 1 -0.000014120 -0.000002820 0.000021368 13 1 0.000009947 -0.000001999 -0.000008557 14 1 0.000010028 0.000002022 -0.000008601 15 6 0.000049597 -0.000001741 -0.000048932 16 6 0.000327637 0.000014703 -0.000058585 17 6 0.000327613 -0.000015084 -0.000058614 18 6 0.000049616 0.000001577 -0.000048985 19 8 -0.000150384 -0.000000040 -0.000068970 20 1 0.000049158 -0.000016929 0.000017885 21 1 0.000049173 0.000016875 0.000017889 22 8 -0.000069558 0.000038922 -0.000028792 23 8 -0.000069655 -0.000039082 -0.000028684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327637 RMS 0.000074982 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 = 16.98123 # 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 -2.100033 1.409344 0.526889 2 6 0 -1.282026 0.760196 1.578096 3 6 0 -1.283234 -0.761509 1.577210 4 6 0 -2.101374 -1.408132 0.524549 5 6 0 -2.801362 -0.722277 -0.392693 6 6 0 -2.800786 0.725680 -0.391403 7 1 0 -2.099732 2.510642 0.545415 8 1 0 -0.219534 1.123468 1.468060 9 1 0 -0.221216 -1.126303 1.467711 10 1 0 -2.101984 -2.509460 0.541138 11 1 0 -3.402332 -1.228418 -1.162466 12 1 0 -3.401540 1.233670 -1.160128 13 1 0 -1.640742 1.128689 2.578708 14 1 0 -1.643459 -1.130626 2.577055 15 6 0 1.690840 1.136373 -0.414074 16 6 0 1.275497 0.674401 -1.776182 17 6 0 1.274871 -0.674485 -1.776389 18 6 0 1.689776 -1.137260 -0.414420 19 8 0 1.934634 -0.000681 0.383108 20 1 0 1.027671 1.380645 -2.569266 21 1 0 1.026389 -1.380255 -2.569689 22 8 0 1.845955 -2.222480 0.113552 23 8 0 1.848051 2.221282 0.114225 --------------------------------------------------------------------- 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 2.896569 2.487321 1.342279 0.000000 6 C 1.342279 2.487318 2.896572 2.425139 1.447958 7 H 1.101453 2.190692 3.526789 3.918829 3.438618 8 H 2.122216 1.128256 2.167143 3.292496 3.678996 9 H 3.293115 2.167113 1.128250 2.122257 3.206477 10 H 3.918830 3.526792 2.190691 1.101453 2.134290 11 H 3.392299 3.995117 3.494911 2.137945 1.099952 12 H 2.137944 3.494908 3.995118 3.392297 2.185153 13 H 2.121244 1.125028 2.168792 3.296545 3.688134 14 H 3.295920 2.168815 1.125033 2.121197 3.213548 15 C 3.915437 3.598358 4.051208 4.662231 4.861575 16 C 4.151925 4.218941 4.455803 4.586236 4.526095 17 C 4.586655 4.455176 4.218779 4.151093 4.304947 18 C 4.661964 4.049946 3.598133 3.915080 4.510322 19 O 4.276375 3.514801 3.515596 4.276714 4.853063 20 H 4.401082 4.787511 5.207913 5.209595 4.880701 21 H 5.210103 5.207152 4.786854 4.399771 4.452407 22 O 5.378830 4.563497 3.750808 4.051356 4.909628 23 O 4.051777 3.751676 4.565338 5.379495 5.526169 6 7 8 9 10 6 C 0.000000 7 H 2.134290 0.000000 8 H 3.206041 2.512104 0.000000 9 H 3.679719 4.196048 2.249772 0.000000 10 H 3.438617 5.020104 4.195351 2.511762 0.000000 11 H 2.185153 4.312098 4.751972 4.128893 2.496846 12 H 1.099952 2.496846 4.128519 4.752838 4.312096 13 H 3.213982 2.500949 1.803717 2.886928 4.195302 14 H 3.687414 4.194589 2.887624 1.803729 2.501277 15 C 4.510420 4.144596 2.681814 3.509526 5.346965 16 C 4.305384 4.489295 3.600263 4.000691 5.187901 17 C 4.526547 5.188810 3.999042 3.600917 4.487896 18 C 4.861710 5.346854 3.507148 2.682243 4.144088 19 O 4.853007 4.754913 2.661067 2.662908 4.755337 20 H 4.452993 4.556180 4.233398 4.913419 5.882369 21 H 4.881308 5.883501 4.911657 4.233392 4.554016 22 O 5.526195 6.177167 4.158883 2.703433 3.981383 23 O 4.909600 3.981789 2.704251 4.161745 6.177779 11 12 13 14 15 11 H 0.000000 12 H 2.462089 0.000000 13 H 4.759783 4.134044 0.000000 14 H 4.133668 4.758915 2.259317 0.000000 15 C 5.665044 5.147659 4.478420 5.020327 0.000000 16 C 5.087186 4.750472 5.260788 5.543384 1.497086 17 C 4.749734 5.088187 5.542481 5.260911 2.303939 18 C 5.147567 5.665587 5.018534 4.478774 2.273633 19 O 5.690285 5.690338 4.345049 4.346600 1.409903 20 H 5.330218 4.650288 5.803924 6.318705 2.268108 21 H 4.649398 5.331605 6.317783 5.803394 3.379584 22 O 5.491894 6.411196 5.428110 4.408742 3.403577 23 O 6.410686 5.491589 4.408981 5.430605 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 2.356422 1.409900 0.000000 20 H 1.090496 2.216601 3.379585 3.383364 0.000000 21 H 2.216601 1.090496 2.268108 3.383363 2.760901 22 O 3.505486 2.508844 1.216901 2.239847 4.566137 23 O 2.508844 3.505485 3.403575 2.239848 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 0.6036551 0.5190229 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.6198188154 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952468491672E-01 A.U. after 12 cycles Convg = 0.3288D-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 -0.000087247 -0.000013675 0.000042836 2 6 -0.000006699 0.000006407 -0.000021049 3 6 -0.000006343 -0.000005973 -0.000021126 4 6 -0.000086779 0.000013952 0.000042557 5 6 -0.000149834 -0.000009522 0.000115831 6 6 -0.000150148 0.000009505 0.000115878 7 1 -0.000006721 -0.000000981 0.000003736 8 1 -0.000010399 -0.000001661 -0.000007481 9 1 -0.000010372 0.000001768 -0.000007504 10 1 -0.000006653 0.000001007 0.000003690 11 1 -0.000012742 0.000002670 0.000020118 12 1 -0.000012765 -0.000002720 0.000020151 13 1 0.000009083 -0.000001921 -0.000008260 14 1 0.000009157 0.000001951 -0.000008297 15 6 0.000046270 -0.000001598 -0.000047738 16 6 0.000309129 0.000014800 -0.000048764 17 6 0.000309135 -0.000015162 -0.000048811 18 6 0.000046319 0.000001457 -0.000047787 19 8 -0.000142686 -0.000000061 -0.000074019 20 1 0.000046611 -0.000017022 0.000019369 21 1 0.000046631 0.000016974 0.000019372 22 8 -0.000066407 0.000039256 -0.000031418 23 8 -0.000066540 -0.000039452 -0.000031282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309135 RMS 0.000070686 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 = 17.24659 # 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 -2.105716 1.409348 0.530128 2 6 0 -1.282263 0.760209 1.577067 3 6 0 -1.283448 -0.761493 1.576174 4 6 0 -2.107019 -1.408119 0.527774 5 6 0 -2.812037 -0.722273 -0.385610 6 6 0 -2.811479 0.725681 -0.384313 7 1 0 -2.105143 2.510643 0.548501 8 1 0 -0.220339 1.123489 1.461667 9 1 0 -0.221981 -1.126253 1.461306 10 1 0 -2.107329 -2.509445 0.544198 11 1 0 -3.417023 -1.228416 -1.152224 12 1 0 -3.416261 1.233662 -1.149873 13 1 0 -1.635853 1.128666 2.579519 14 1 0 -1.638535 -1.130603 2.577863 15 6 0 1.694343 1.136370 -0.416228 16 6 0 1.295357 0.674390 -1.783213 17 6 0 1.294732 -0.674497 -1.783423 18 6 0 1.693281 -1.137271 -0.416578 19 8 0 1.928727 -0.000685 0.383766 20 1 0 1.057166 1.380642 -2.579243 21 1 0 1.055887 -1.380280 -2.579672 22 8 0 1.842965 -2.222478 0.113286 23 8 0 1.845055 2.221271 0.113968 --------------------------------------------------------------------- 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 2.896560 2.487311 1.342276 0.000000 6 C 1.342276 2.487309 2.896563 2.425133 1.447955 7 H 1.101448 2.190684 3.526779 3.918817 3.438605 8 H 2.122293 1.128261 2.167134 3.292531 3.679153 9 H 3.293148 2.167104 1.128254 2.122334 3.206663 10 H 3.918818 3.526782 2.190683 1.101448 2.134278 11 H 3.392290 3.995104 3.494899 2.137942 1.099949 12 H 2.137942 3.494896 3.995105 3.392288 2.185147 13 H 2.121216 1.125032 2.168776 3.296503 3.688004 14 H 3.295880 2.168800 1.125037 2.121169 3.213411 15 C 3.925628 3.602069 4.054478 4.670752 4.874725 16 C 4.178398 4.235915 4.471855 4.610171 4.557921 17 C 4.610637 4.471261 4.235738 4.177529 4.338400 18 C 4.670536 4.053260 3.601832 3.925232 4.524497 19 O 4.276253 3.509043 3.509806 4.276547 4.856693 20 H 4.435406 4.809654 5.228260 5.238588 4.919858 21 H 5.239142 5.227534 4.808996 4.434069 4.495299 22 O 5.381078 4.561374 3.748197 4.054301 4.916153 23 O 4.054750 3.749063 4.563163 5.381691 5.531955 6 7 8 9 10 6 C 0.000000 7 H 2.134277 0.000000 8 H 3.206229 2.512082 0.000000 9 H 3.679874 4.196013 2.249743 0.000000 10 H 3.438605 5.020090 4.195317 2.511741 0.000000 11 H 2.185147 4.312082 4.752123 4.129076 2.496835 12 H 1.099949 2.496834 4.128704 4.752986 4.312080 13 H 3.213844 2.501026 1.803690 2.886883 4.195315 14 H 3.687286 4.194604 2.887577 1.803702 2.501353 15 C 4.524612 4.153964 2.681914 3.509544 5.354166 16 C 4.338855 4.513548 3.609470 4.008932 5.208831 17 C 4.558397 5.209811 4.007343 3.610092 4.512081 18 C 4.874885 5.354128 3.507248 2.682313 4.153383 19 O 4.856656 4.754578 2.654077 2.655850 4.754930 20 H 4.495899 4.589104 4.245833 4.924101 5.907849 21 H 4.920488 5.909049 4.922401 4.245819 4.586885 22 O 5.532007 6.178948 4.155822 2.698680 3.984076 23 O 4.916135 3.984547 2.699494 4.158590 6.179491 11 12 13 14 15 11 H 0.000000 12 H 2.462079 0.000000 13 H 4.759654 4.133913 0.000000 14 H 4.133538 4.758789 2.259271 0.000000 15 C 5.679786 5.163910 4.479371 5.021137 0.000000 16 C 5.121069 4.786779 5.275585 5.557401 1.497085 17 C 4.786009 5.122100 5.556526 5.275689 2.303942 18 C 5.163787 5.680358 5.019383 4.479701 2.273642 19 O 5.695931 5.696012 4.336242 4.337756 1.409902 20 H 5.372330 4.698537 5.824832 6.337893 2.268104 21 H 4.697616 5.373744 6.336997 5.824295 3.379592 22 O 5.500650 6.418718 5.423527 4.403087 3.403577 23 O 6.418181 5.500373 4.403345 5.425977 1.216895 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 C 2.303942 1.497086 0.000000 19 O 2.356413 2.356412 1.409898 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 1.216896 2.239839 4.566143 23 O 2.508846 3.505484 3.403575 2.239840 2.929302 21 22 23 21 H 0.000000 22 O 2.929302 0.000000 23 O 4.566142 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 0.6009913 0.5169515 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.3906117154 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.952912455276E-01 A.U. after 11 cycles Convg = 0.9974D-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 -0.000081987 -0.000013143 0.000040726 2 6 -0.000008275 0.000006191 -0.000018480 3 6 -0.000007940 -0.000005733 -0.000018535 4 6 -0.000081524 0.000013419 0.000040449 5 6 -0.000138475 -0.000009150 0.000108694 6 6 -0.000138786 0.000009125 0.000108732 7 1 -0.000006330 -0.000000942 0.000003564 8 1 -0.000010160 -0.000001596 -0.000006729 9 1 -0.000010125 0.000001698 -0.000006746 10 1 -0.000006262 0.000000969 0.000003519 11 1 -0.000011518 0.000002564 0.000018948 12 1 -0.000011536 -0.000002616 0.000018981 13 1 0.000008280 -0.000001847 -0.000007952 14 1 0.000008344 0.000001876 -0.000007980 15 6 0.000043274 -0.000001517 -0.000046581 16 6 0.000291699 0.000014894 -0.000039686 17 6 0.000291696 -0.000015236 -0.000039733 18 6 0.000043325 0.000001361 -0.000046670 19 8 -0.000135366 -0.000000068 -0.000078592 20 1 0.000044176 -0.000017105 0.000020741 21 1 0.000044198 0.000017066 0.000020752 22 8 -0.000063262 0.000039547 -0.000033778 23 8 -0.000063445 -0.000039757 -0.000033641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291699 RMS 0.000066703 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 = 17.51194 # 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 -2.111407 1.409352 0.533413 2 6 0 -1.282635 0.760224 1.576138 3 6 0 -1.283797 -0.761476 1.575241 4 6 0 -2.112671 -1.408106 0.531044 5 6 0 -2.822591 -0.722269 -0.378537 6 6 0 -2.822054 0.725682 -0.377232 7 1 0 -2.110573 2.510644 0.551634 8 1 0 -0.221294 1.123511 1.455476 9 1 0 -0.222896 -1.126202 1.455106 10 1 0 -2.112689 -2.509429 0.547306 11 1 0 -3.431495 -1.228415 -1.142037 12 1 0 -3.430765 1.233654 -1.139671 13 1 0 -1.631187 1.128646 2.580370 14 1 0 -1.633835 -1.130578 2.578710 15 6 0 1.697848 1.136367 -0.418430 16 6 0 1.315318 0.674378 -1.790107 17 6 0 1.314695 -0.674509 -1.790319 18 6 0 1.696791 -1.137283 -0.418785 19 8 0 1.922777 -0.000690 0.384269 20 1 0 1.086819 1.380638 -2.588972 21 1 0 1.085544 -1.380305 -2.589407 22 8 0 1.839936 -2.222477 0.112898 23 8 0 1.842016 2.221259 0.113591 --------------------------------------------------------------------- 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 2.896551 2.487302 1.342274 0.000000 6 C 1.342274 2.487300 2.896554 2.425128 1.447952 7 H 1.101443 2.190676 3.526769 3.918805 3.438592 8 H 2.122365 1.128265 2.167125 3.292562 3.679301 9 H 3.293179 2.167095 1.128258 2.122406 3.206840 10 H 3.918806 3.526772 2.190675 1.101443 2.134265 11 H 3.392282 3.995092 3.494887 2.137940 1.099945 12 H 2.137940 3.494885 3.995093 3.392280 2.185140 13 H 2.121189 1.125035 2.168761 3.296463 3.687880 14 H 3.295840 2.168785 1.125040 2.121142 3.213280 15 C 3.935854 3.605976 4.057922 4.679306 4.887790 16 C 4.204923 4.253038 4.488055 4.634177 4.589711 17 C 4.634693 4.487496 4.252848 4.204014 4.371790 18 C 4.679145 4.056751 3.605727 3.935419 4.538576 19 O 4.276108 3.503457 3.504186 4.276354 4.860151 20 H 4.469760 4.831911 5.248727 5.267668 4.959004 21 H 5.268272 5.248038 4.831254 4.468397 4.538114 22 O 5.383319 4.559389 3.745754 4.057234 4.922529 23 O 4.057709 3.746614 4.561122 5.383875 5.537609 6 7 8 9 10 6 C 0.000000 7 H 2.134265 0.000000 8 H 3.206406 2.512059 0.000000 9 H 3.680022 4.195979 2.249714 0.000000 10 H 3.438592 5.020076 4.195284 2.511719 0.000000 11 H 2.185140 4.312066 4.752264 4.129250 2.496823 12 H 1.099945 2.496823 4.128877 4.753127 4.312064 13 H 3.213714 2.501100 1.803666 2.886839 4.195329 14 H 3.687162 4.194618 2.887533 1.803677 2.501427 15 C 4.538708 4.163379 2.682311 3.509789 5.361406 16 C 4.372264 4.537879 3.618937 4.017413 5.229853 17 C 4.590212 5.230908 4.015884 3.619531 4.536341 18 C 4.887977 5.361446 3.507577 2.682684 4.162722 19 O 4.860136 4.754232 2.647330 2.649035 4.754507 20 H 4.538727 4.622080 4.258501 4.934994 5.933440 21 H 4.959659 5.934710 4.933356 4.258482 4.619804 22 O 5.537690 6.180731 4.152929 2.694182 3.986765 23 O 4.922521 3.987303 2.694987 4.155602 6.181199 11 12 13 14 15 11 H 0.000000 12 H 2.462070 0.000000 13 H 4.759533 4.133789 0.000000 14 H 4.133414 4.758668 2.259226 0.000000 15 C 5.694380 5.179993 4.480551 5.022151 0.000000 16 C 5.154886 4.822983 5.290493 5.571529 1.497084 17 C 4.822178 5.155950 5.570683 5.290581 2.303944 18 C 5.179837 5.694985 5.020438 4.480858 2.273651 19 O 5.701329 5.701440 4.327692 4.329170 1.409900 20 H 5.414419 4.746645 5.845780 6.357130 2.268100 21 H 4.745693 5.415863 6.356261 5.845239 3.379600 22 O 5.509174 6.426046 5.419145 4.397676 3.403576 23 O 6.425478 5.508925 4.397948 5.421547 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 2.356403 2.356402 1.409897 0.000000 20 H 1.090504 2.216619 3.379601 3.383349 0.000000 21 H 2.216619 1.090504 2.268101 3.383348 2.760943 22 O 3.505484 2.508848 1.216891 2.239831 4.566149 23 O 2.508848 3.505483 3.403574 2.239832 2.929302 21 22 23 21 H 0.000000 22 O 2.929302 0.000000 23 O 4.566148 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): 1.0976096 0.5983326 0.5148717 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.1620341529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953328683648E-01 A.U. after 11 cycles Convg = 0.9827D-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 -0.000077037 -0.000012607 0.000038721 2 6 -0.000009613 0.000005975 -0.000016143 3 6 -0.000009301 -0.000005504 -0.000016180 4 6 -0.000076592 0.000012882 0.000038453 5 6 -0.000128062 -0.000008767 0.000101995 6 6 -0.000128383 0.000008737 0.000102036 7 1 -0.000005950 -0.000000904 0.000003392 8 1 -0.000009909 -0.000001535 -0.000006045 9 1 -0.000009869 0.000001629 -0.000006056 10 1 -0.000005884 0.000000930 0.000003347 11 1 -0.000010408 0.000002458 0.000017834 12 1 -0.000010425 -0.000002512 0.000017870 13 1 0.000007548 -0.000001772 -0.000007647 14 1 0.000007601 0.000001807 -0.000007667 15 6 0.000040455 -0.000001432 -0.000045480 16 6 0.000275239 0.000014973 -0.000031258 17 6 0.000275246 -0.000015299 -0.000031317 18 6 0.000040514 0.000001298 -0.000045558 19 8 -0.000128342 -0.000000080 -0.000082737 20 1 0.000041862 -0.000017183 0.000022016 21 1 0.000041887 0.000017149 0.000022027 22 8 -0.000060179 0.000039801 -0.000035880 23 8 -0.000060398 -0.000040043 -0.000035721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275246 RMS 0.000063011 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 = 17.77729 # 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 -2.117105 1.409357 0.536741 2 6 0 -1.283136 0.760241 1.575307 3 6 0 -1.284275 -0.761457 1.574406 4 6 0 -2.118328 -1.408093 0.534358 5 6 0 -2.833030 -0.722266 -0.371475 6 6 0 -2.832514 0.725683 -0.370162 7 1 0 -2.116020 2.510646 0.554813 8 1 0 -0.222393 1.123534 1.449480 9 1 0 -0.223957 -1.126151 1.449107 10 1 0 -2.118062 -2.509413 0.550459 11 1 0 -3.445755 -1.228414 -1.131904 12 1 0 -3.445061 1.233646 -1.129524 13 1 0 -1.626735 1.128629 2.581260 14 1 0 -1.629354 -1.130552 2.579598 15 6 0 1.701356 1.136364 -0.420677 16 6 0 1.335375 0.674367 -1.796859 17 6 0 1.334755 -0.674521 -1.797075 18 6 0 1.700304 -1.137295 -0.421039 19 8 0 1.916787 -0.000696 0.384616 20 1 0 1.116621 1.380633 -2.598447 21 1 0 1.115353 -1.380329 -2.598890 22 8 0 1.836870 -2.222476 0.112387 23 8 0 1.838940 2.221246 0.113093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481714 0.000000 3 C 2.546132 1.521698 0.000000 4 C 2.817451 2.546132 1.481715 0.000000 5 C 2.425122 2.896542 2.487294 1.342271 0.000000 6 C 1.342271 2.487291 2.896545 2.425122 1.447949 7 H 1.101438 2.190668 3.526759 3.918793 3.438580 8 H 2.122433 1.128269 2.167116 3.292590 3.679440 9 H 3.293209 2.167086 1.128262 2.122475 3.207009 10 H 3.918794 3.526762 2.190667 1.101438 2.134253 11 H 3.392273 3.995080 3.494876 2.137938 1.099941 12 H 2.137938 3.494874 3.995081 3.392272 2.185134 13 H 2.121162 1.125038 2.168746 3.296426 3.687764 14 H 3.295801 2.168770 1.125043 2.121115 3.213155 15 C 3.946115 3.610071 4.061536 4.687893 4.900774 16 C 4.231491 4.270302 4.504396 4.658248 4.621461 17 C 4.658817 4.503871 4.270100 4.230542 4.405116 18 C 4.687792 4.060413 3.609815 3.945639 4.552562 19 O 4.275941 3.498038 3.498736 4.276136 4.863445 20 H 4.504133 4.854271 5.269303 5.296825 4.998133 21 H 5.297481 5.268653 4.853618 4.502744 4.580846 22 O 5.385555 4.557539 3.743476 4.060156 4.928764 23 O 4.060657 3.744324 4.559212 5.386049 5.543137 6 7 8 9 10 6 C 0.000000 7 H 2.134253 0.000000 8 H 3.206574 2.512037 0.000000 9 H 3.680163 4.195946 2.249686 0.000000 10 H 3.438580 5.020062 4.195248 2.511697 0.000000 11 H 2.185134 4.312050 4.752396 4.129414 2.496812 12 H 1.099941 2.496812 4.129040 4.753261 4.312048 13 H 3.213590 2.501171 1.803643 2.886796 4.195343 14 H 3.687043 4.194630 2.887492 1.803655 2.501499 15 C 4.552712 4.172840 2.682995 3.510256 5.368683 16 C 4.405609 4.562281 3.628651 4.026124 5.250960 17 C 4.621989 5.252096 4.024653 3.629222 4.560668 18 C 4.900991 5.368807 3.508127 2.683347 4.172103 19 O 4.863453 4.753876 2.640818 2.642456 4.754069 20 H 4.581472 4.655099 4.271390 4.946091 5.959132 21 H 4.998816 5.960478 4.944511 4.271374 4.652763 22 O 5.543251 6.182517 4.150200 2.689936 3.989452 23 O 4.928765 3.990059 2.690723 4.152775 6.182903 11 12 13 14 15 11 H 0.000000 12 H 2.462061 0.000000 13 H 4.759419 4.133673 0.000000 14 H 4.133296 4.758551 2.259183 0.000000 15 C 5.708832 5.195915 4.481950 5.023365 0.000000 16 C 5.188635 4.859084 5.305504 5.585761 1.497084 17 C 4.858242 5.189736 5.584943 5.305579 2.303947 18 C 5.195724 5.709474 5.021693 4.482242 2.273659 19 O 5.706485 5.706630 4.319394 4.320837 1.409898 20 H 5.456478 4.794610 5.866760 6.376408 2.268097 21 H 4.793623 5.457955 6.375568 5.866220 3.379608 22 O 5.517476 6.433188 5.414960 4.392509 3.403575 23 O 6.432586 5.517256 4.392785 5.417311 1.216884 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 1.409895 0.000000 20 H 1.090508 2.216627 3.379608 3.383341 0.000000 21 H 2.216627 1.090508 2.268097 3.383340 2.760962 22 O 3.505483 2.508850 1.216886 2.239822 4.566155 23 O 2.508850 3.505482 3.403573 2.239823 2.929304 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): 1.0981761 0.5956797 0.5127838 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9341051619 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.953719043980E-01 A.U. after 12 cycles Convg = 0.3422D-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 -0.000072411 -0.000012102 0.000036795 2 6 -0.000010668 0.000005766 -0.000014081 3 6 -0.000010391 -0.000005283 -0.000014095 4 6 -0.000071973 0.000012373 0.000036522 5 6 -0.000118505 -0.000008418 0.000095745 6 6 -0.000118825 0.000008387 0.000095779 7 1 -0.000005589 -0.000000867 0.000003225 8 1 -0.000009655 -0.000001479 -0.000005430 9 1 -0.000009604 0.000001565 -0.000005436 10 1 -0.000005527 0.000000893 0.000003182 11 1 -0.000009401 0.000002358 0.000016794 12 1 -0.000009417 -0.000002416 0.000016834 13 1 0.000006888 -0.000001700 -0.000007365 14 1 0.000006930 0.000001737 -0.000007371 15 6 0.000037816 -0.000001365 -0.000044388 16 6 0.000259672 0.000015047 -0.000023434 17 6 0.000259716 -0.000015356 -0.000023507 18 6 0.000037907 0.000001247 -0.000044463 19 8 -0.000121647 -0.000000089 -0.000086461 20 1 0.000039652 -0.000017256 0.000023199 21 1 0.000039682 0.000017226 0.000023213 22 8 -0.000057209 0.000040027 -0.000037718 23 8 -0.000057441 -0.000040298 -0.000037538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259716 RMS 0.000059590 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 = 18.04265 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 -1.417862 1.351965 0.134748 2 6 0 -1.030353 0.760258 1.447383 3 6 0 -1.031645 -0.761962 1.446387 4 6 0 -1.419542 -1.351152 0.132756 5 6 0 -2.374645 -0.691881 -0.658778 6 6 0 -2.373884 0.695058 -0.657670 7 1 0 -1.273271 2.440723 0.037806 8 1 0 -0.019861 1.143370 1.757437 9 1 0 -0.021937 -1.147237 1.756311 10 1 0 -1.276201 -2.439921 0.034025 11 1 0 -2.990018 -1.254923 -1.375133 12 1 0 -2.988792 1.259943 -1.372974 13 1 0 -1.760136 1.131210 2.219987 14 1 0 -1.762407 -1.132712 2.218161 15 6 0 1.359725 1.139497 -0.231029 16 6 0 0.214343 0.711982 -1.079685 17 6 0 0.213838 -0.711337 -1.080143 18 6 0 1.358621 -1.140121 -0.231298 19 8 0 2.011637 -0.000695 0.280387 20 1 0 -0.115896 1.341510 -1.911060 21 1 0 -0.116359 -1.340106 -1.912103 22 8 0 1.820135 -2.219156 0.105463 23 8 0 1.822411 2.218003 0.105815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491070 0.000000 3 C 2.517587 1.522221 0.000000 4 C 2.703118 2.517491 1.491051 0.000000 5 C 2.392159 2.889939 2.498056 1.404773 0.000000 6 C 1.404788 2.498114 2.889908 2.392178 1.386940 7 H 1.102588 2.206780 3.507090 3.795883 3.392855 8 H 2.151985 1.124279 2.179622 3.289580 3.840736 9 H 3.289997 2.179651 1.124277 2.151932 3.402240 10 H 3.795867 3.507017 2.206835 1.102594 2.177659 11 H 3.398129 3.983446 3.469757 2.179309 1.099484 12 H 2.179338 3.469810 3.983380 3.398174 2.167226 13 H 2.124643 1.125659 2.171004 3.261083 3.462452 14 H 3.260819 2.171023 1.125657 2.124661 2.974214 15 C 2.809613 2.945057 3.485387 3.749666 4.181201 16 C 2.132725 2.817386 3.178999 2.897605 2.975039 17 C 2.897519 3.178362 2.817293 2.132702 2.622627 18 C 3.748778 3.483763 2.944656 2.809850 3.784301 19 O 3.689493 3.345837 3.346737 3.690327 4.538638 20 H 2.424985 3.528912 4.066403 3.623134 3.287071 21 H 3.623638 4.066086 3.528661 2.424841 2.662870 22 O 4.820620 4.336235 3.471907 3.354055 4.529107 23 O 3.354136 3.473195 4.338543 4.821810 5.164040 6 7 8 9 10 6 C 0.000000 7 H 2.177701 0.000000 8 H 3.402227 2.492247 0.000000 9 H 3.840964 4.170439 2.290609 0.000000 10 H 3.392852 4.880647 4.169954 2.492083 0.000000 11 H 2.167211 4.312936 4.938283 4.315906 2.515376 12 H 1.099485 2.515463 4.315972 4.938539 4.312958 13 H 2.974529 2.591096 1.800739 2.903043 4.214926 14 H 3.461943 4.214575 2.903323 1.800764 2.591455 15 C 3.784096 2.949260 2.420179 3.329815 4.453156 16 C 2.622461 2.539749 2.879272 3.399323 3.660132 17 C 2.975354 3.660162 3.398001 2.879422 2.539604 18 C 4.181060 4.452159 3.327102 2.420037 2.949943 19 O 4.538371 4.099999 2.759990 2.761944 4.101267 20 H 2.662216 2.519100 3.675098 4.433091 4.407821 21 H 3.288147 4.408544 4.431985 3.674693 2.518381 22 O 5.163798 5.593587 4.173869 2.695837 3.105018 23 O 4.528925 3.104429 2.697527 4.177391 5.594891 11 12 13 14 15 11 H 0.000000 12 H 2.514867 0.000000 13 H 4.486773 3.799412 0.000000 14 H 3.799174 4.486097 2.263925 0.000000 15 C 5.095340 4.497572 3.967504 4.572655 0.000000 16 C 3.771464 3.262876 3.868094 4.264531 1.488249 17 C 3.263005 3.772072 4.264084 3.868063 2.336587 18 C 4.498022 5.095462 4.571038 3.967458 2.279618 19 O 5.415753 5.415450 4.389707 4.390881 1.409458 20 H 3.910149 2.923991 4.451213 5.087557 2.245166 21 H 2.924639 3.911750 5.087590 4.451018 3.339651 22 O 5.124401 6.116836 5.339898 4.298658 3.406722 23 O 6.116690 5.123707 4.299475 5.342305 1.220949 16 17 18 19 20 16 C 0.000000 17 C 1.423319 0.000000 18 C 2.336540 1.488261 0.000000 19 O 2.363888 2.363923 1.409447 0.000000 20 H 1.093868 2.239046 3.339804 3.336217 0.000000 21 H 2.239052 1.093864 2.245142 3.336075 2.681616 22 O 3.546084 2.501873 1.220950 2.233570 4.526910 23 O 2.501877 3.546130 3.406720 2.233586 2.931391 21 22 23 21 H 0.000000 22 O 2.931434 0.000000 23 O 4.526694 4.437159 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225045 0.8831769 0.6764822 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7832882846 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513522679053E-01 A.U. after 17 cycles Convg = 0.3813D-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=5.08D-08 Max=6.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.93D-09 Max=7.48D-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 0.010344336 -0.002197576 -0.004925187 2 6 -0.000221327 0.000068598 0.000162481 3 6 -0.000215768 -0.000060454 0.000153198 4 6 0.010359220 0.002174923 -0.004930000 5 6 -0.001899278 0.002714187 -0.001669149 6 6 -0.001889485 -0.002704044 -0.001659218 7 1 0.000011229 -0.000088557 -0.000080103 8 1 -0.000058145 -0.000039149 0.000176303 9 1 -0.000059371 0.000042102 0.000185555 10 1 0.000009548 0.000091380 -0.000069482 11 1 -0.000454854 -0.000109245 0.000563698 12 1 -0.000447348 0.000107968 0.000561460 13 1 -0.000143587 0.000057508 -0.000205535 14 1 -0.000142093 -0.000057532 -0.000206844 15 6 -0.000329944 0.000049208 -0.000168108 16 6 -0.008073834 0.004847545 0.006978564 17 6 -0.008084050 -0.004835784 0.006987076 18 6 -0.000315063 -0.000058254 -0.000190169 19 8 -0.000481261 0.000004292 -0.001039285 20 1 0.000846968 -0.000569318 -0.000242045 21 1 0.000838212 0.000567789 -0.000241832 22 8 0.000205266 0.000238736 -0.000069989 23 8 0.000200628 -0.000244324 -0.000071387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010359220 RMS 0.002899809 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 = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 0.26538 # 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 -1.400995 1.348234 0.126567 2 6 0 -1.030709 0.760339 1.447611 3 6 0 -1.031995 -0.762028 1.446606 4 6 0 -1.402658 -1.347437 0.124574 5 6 0 -2.377617 -0.687250 -0.661361 6 6 0 -2.376847 0.690431 -0.660253 7 1 0 -1.272974 2.440005 0.036310 8 1 0 -0.020699 1.142597 1.761084 9 1 0 -0.022786 -1.146429 1.760034 10 1 0 -1.275931 -2.439218 0.032631 11 1 0 -2.999993 -1.257935 -1.365136 12 1 0 -2.998671 1.262950 -1.363025 13 1 0 -1.763167 1.132561 2.216178 14 1 0 -1.765444 -1.134051 2.214323 15 6 0 1.359118 1.139471 -0.231435 16 6 0 0.201288 0.719193 -1.067706 17 6 0 0.200761 -0.718538 -1.068161 18 6 0 1.358032 -1.140103 -0.231732 19 8 0 2.011064 -0.000694 0.279133 20 1 0 -0.101406 1.334543 -1.920994 21 1 0 -0.101945 -1.333123 -1.922000 22 8 0 1.820448 -2.218951 0.105419 23 8 0 1.822716 2.217793 0.105773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492612 0.000000 3 C 2.516321 1.522369 0.000000 4 C 2.695673 2.516246 1.492603 0.000000 5 C 2.391196 2.890923 2.501962 1.415657 0.000000 6 C 1.415655 2.502012 2.890868 2.391214 1.377681 7 H 1.102950 2.207202 3.507139 3.790689 3.389204 8 H 2.149221 1.124503 2.179269 3.284547 3.843389 9 H 3.284969 2.179285 1.124501 2.149228 3.408698 10 H 3.790680 3.507060 2.207214 1.102950 2.182825 11 H 3.402071 3.982846 3.467684 2.186030 1.099242 12 H 2.186030 3.467732 3.982760 3.402106 2.163636 13 H 2.131703 1.125051 2.171710 3.264225 3.459695 14 H 3.263937 2.171727 1.125051 2.131713 2.973877 15 C 2.791052 2.945201 3.485533 3.733479 4.181499 16 C 2.095063 2.801129 3.168085 2.874915 2.965459 17 C 2.874812 3.167445 2.801005 2.095015 2.610459 18 C 3.732617 3.483957 2.944823 2.791299 3.787443 19 O 3.672197 3.346176 3.347062 3.673024 4.540529 20 H 2.425206 3.541301 4.074596 3.615332 3.294762 21 H 3.615775 4.074243 3.540995 2.424979 2.680493 22 O 4.806552 4.336674 3.472439 3.338909 4.534071 23 O 3.338993 3.473720 4.338956 4.807729 5.164355 6 7 8 9 10 6 C 0.000000 7 H 2.182830 0.000000 8 H 3.408631 2.495257 0.000000 9 H 3.843624 4.170936 2.289028 0.000000 10 H 3.389219 4.879225 4.170439 2.495115 0.000000 11 H 2.163631 4.315252 4.940850 4.317741 2.514274 12 H 1.099241 2.514285 4.317738 4.941103 4.315291 13 H 2.974211 2.588730 1.800946 2.903582 4.214604 14 H 3.459152 4.214278 2.903909 1.800941 2.588990 15 C 3.787210 2.948048 2.423642 3.331809 4.451991 16 C 2.610293 2.520613 2.868903 3.395124 3.656292 17 C 2.965746 3.656247 3.393744 2.869104 2.520536 18 C 4.181364 4.450978 3.329104 2.423599 2.948787 19 O 4.540250 4.098888 2.762491 2.764475 4.100182 20 H 2.679922 2.534888 3.687961 4.439749 4.408790 21 H 3.295748 4.409396 4.438569 3.687614 2.534220 22 O 5.164111 5.592843 4.175051 2.699178 3.105056 23 O 4.533869 3.104432 2.700792 4.178570 5.594168 11 12 13 14 15 11 H 0.000000 12 H 2.520886 0.000000 13 H 4.479958 3.788689 0.000000 14 H 3.788402 4.479272 2.266614 0.000000 15 C 5.102419 4.504007 3.967306 4.573131 0.000000 16 C 3.774348 3.259237 3.848876 4.251383 1.488809 17 C 3.259443 3.774865 4.250937 3.848808 2.343949 18 C 4.504539 5.102484 4.571558 3.967282 2.279574 19 O 5.421713 5.421340 4.391040 4.392206 1.409145 20 H 3.928323 2.951373 4.463007 5.095471 2.241829 21 H 2.952022 3.929767 5.095465 4.462738 3.332632 22 O 5.130568 6.124040 5.341369 4.299198 3.406654 23 O 6.123951 5.129802 4.300010 5.343756 1.221233 16 17 18 19 20 16 C 0.000000 17 C 1.437731 0.000000 18 C 2.343905 1.488827 0.000000 19 O 2.368016 2.368058 1.409144 0.000000 20 H 1.094706 2.243606 3.332782 3.329557 0.000000 21 H 2.243606 1.094708 2.241828 3.329438 2.667665 22 O 3.553954 2.500383 1.221234 2.233198 4.519645 23 O 2.500377 3.553997 3.406656 2.233207 2.930898 21 22 23 21 H 0.000000 22 O 2.930992 0.000000 23 O 4.519423 4.436744 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247806 0.8853236 0.6774103 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9886202046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.541925108623E-01 A.U. after 14 cycles Convg = 0.3882D-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=6.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.37D-05 Max=9.59D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.01D-06 Max=2.04D-05 LinEq1: Iter= 8 NonCon= 53 RMS=2.87D-07 Max=2.25D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.93D-08 Max=5.87D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.54D-09 Max=7.07D-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 0.020257094 -0.004687958 -0.010328026 2 6 -0.000353055 0.000098575 0.000175032 3 6 -0.000351729 -0.000090556 0.000171454 4 6 0.020272187 0.004678794 -0.010319621 5 6 -0.003303093 0.004534179 -0.002926952 6 6 -0.003303831 -0.004530322 -0.002934600 7 1 0.000037332 -0.000165995 -0.000155855 8 1 -0.000103610 -0.000088939 0.000395307 9 1 -0.000103999 0.000089595 0.000396303 10 1 0.000036672 0.000166395 -0.000153489 11 1 -0.000973291 -0.000271933 0.001101944 12 1 -0.000970366 0.000271327 0.001099781 13 1 -0.000317224 0.000145375 -0.000438149 14 1 -0.000317734 -0.000143819 -0.000439560 15 6 -0.000738917 0.000081446 -0.000298249 16 6 -0.016029759 0.008511421 0.014373418 17 6 -0.016046916 -0.008507893 0.014364589 18 6 -0.000734485 -0.000085093 -0.000307402 19 8 -0.000926410 -0.000001187 -0.002168628 20 1 0.001484133 -0.000922381 -0.000662638 21 1 0.001484222 0.000922527 -0.000662852 22 8 0.000504375 0.000437806 -0.000142245 23 8 0.000498406 -0.000441363 -0.000139563 ------------------------------------------------------------------- Cartesian Forces: Max 0.020272187 RMS 0.005712029 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 -1.384181 1.344300 0.117935 2 6 0 -1.030977 0.760404 1.447660 3 6 0 -1.032263 -0.762087 1.446652 4 6 0 -1.385832 -1.343510 0.115950 5 6 0 -2.380292 -0.683438 -0.663723 6 6 0 -2.379525 0.686622 -0.662622 7 1 0 -1.272441 2.438884 0.034752 8 1 0 -0.021661 1.141754 1.765034 9 1 0 -0.023750 -1.145583 1.763990 10 1 0 -1.275401 -2.438097 0.031088 11 1 0 -3.010138 -1.261081 -1.354549 12 1 0 -3.008792 1.266088 -1.352450 13 1 0 -1.766468 1.134090 2.211699 14 1 0 -1.768750 -1.135564 2.209834 15 6 0 1.358452 1.139490 -0.231623 16 6 0 0.188036 0.726003 -1.055531 17 6 0 0.187495 -0.725347 -1.055996 18 6 0 1.357368 -1.140125 -0.231926 19 8 0 2.010511 -0.000695 0.277746 20 1 0 -0.088011 1.326969 -1.929261 21 1 0 -0.088538 -1.325541 -1.930266 22 8 0 1.820792 -2.218700 0.105323 23 8 0 1.823057 2.217540 0.105678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494609 0.000000 3 C 2.515194 1.522492 0.000000 4 C 2.687811 2.515119 1.494601 0.000000 5 C 2.390596 2.891931 2.505404 1.425670 0.000000 6 C 1.425664 2.505456 2.891870 2.390614 1.370061 7 H 1.103412 2.207240 3.506760 3.784964 3.385867 8 H 2.147189 1.124666 2.178829 3.279783 3.846209 9 H 3.280212 2.178843 1.124665 2.147203 3.414770 10 H 3.784957 3.506683 2.207249 1.103412 2.186863 11 H 3.405871 3.981941 3.465215 2.192609 1.098917 12 H 2.192603 3.465268 3.981850 3.405906 2.161020 13 H 2.138733 1.124431 2.172520 3.267346 3.456623 14 H 3.267057 2.172536 1.124431 2.138742 2.972495 15 C 2.772395 2.945008 3.485416 3.717149 4.181864 16 C 2.056983 2.784446 3.156653 2.851721 2.955730 17 C 2.851617 3.156013 2.784314 2.056925 2.597915 18 C 3.716297 3.483850 2.944634 2.772639 3.790133 19 O 3.654926 3.346434 3.347317 3.655746 4.542207 20 H 2.423091 3.551587 4.080754 3.605369 3.301193 21 H 3.605811 4.080409 3.551291 2.422869 2.696027 22 O 4.792388 4.336994 3.472867 3.323930 4.538454 23 O 3.324015 3.474144 4.339268 4.793553 5.164862 6 7 8 9 10 6 C 0.000000 7 H 2.186866 0.000000 8 H 3.414701 2.498175 0.000000 9 H 3.846439 4.171079 2.287338 0.000000 10 H 3.385881 4.876983 4.170583 2.498034 0.000000 11 H 2.161015 4.317348 4.943320 4.319391 2.512900 12 H 1.098918 2.512905 4.319389 4.943564 4.317384 13 H 2.972842 2.585662 1.801088 2.904207 4.213874 14 H 3.456068 4.213548 2.904539 1.801083 2.585908 15 C 3.789897 2.946350 2.427212 3.333844 4.450318 16 C 2.597748 2.501134 2.858743 3.390780 3.651563 17 C 2.956009 3.651506 3.389398 2.858941 2.501066 18 C 4.181730 4.449306 3.331147 2.427179 2.947097 19 O 4.541928 4.097361 2.765310 2.767293 4.098657 20 H 2.695450 2.548838 3.699530 4.444969 4.407787 21 H 3.302172 4.408380 4.443789 3.699204 2.548202 22 O 5.164620 5.591615 4.176353 2.702794 3.104844 23 O 4.538247 3.104213 2.704397 4.179868 5.592939 11 12 13 14 15 11 H 0.000000 12 H 2.527170 0.000000 13 H 4.472325 3.776764 0.000000 14 H 3.776456 4.471633 2.269656 0.000000 15 C 5.109627 4.510554 3.966734 4.573399 0.000000 16 C 3.777067 3.255696 3.829022 4.237576 1.489856 17 C 3.255919 3.777558 4.237134 3.828944 2.351243 18 C 4.511100 5.109676 4.571839 3.966714 2.279616 19 O 5.427696 5.427308 4.392435 4.393598 1.408780 20 H 3.945520 2.977814 4.472356 5.101084 2.238164 21 H 2.978481 3.946935 5.101089 4.472094 3.324988 22 O 5.136745 6.131372 5.342888 4.299647 3.406572 23 O 6.131301 5.135968 4.300451 5.345265 1.221401 16 17 18 19 20 16 C 0.000000 17 C 1.451350 0.000000 18 C 2.351191 1.489877 0.000000 19 O 2.372158 2.372208 1.408780 0.000000 20 H 1.095794 2.247331 3.325150 3.322253 0.000000 21 H 2.247329 1.095800 2.238165 3.322129 2.652511 22 O 3.561565 2.499284 1.221401 2.232771 4.511632 23 O 2.499277 3.561619 3.406576 2.232782 2.930235 21 22 23 21 H 0.000000 22 O 2.930340 0.000000 23 O 4.511396 4.436240 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272258 0.8875613 0.6783505 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2161469358 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.587092240001E-01 A.U. after 13 cycles Convg = 0.8890D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.49D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=8.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.82D-03 Max=2.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.63D-04 Max=5.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.20D-05 Max=6.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.05D-05 Max=1.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.65D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 41 RMS=2.29D-07 Max=1.39D-06 LinEq1: Iter= 9 NonCon= 5 RMS=3.97D-08 Max=4.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.49D-09 Max=7.33D-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 0.028154232 -0.006918546 -0.015136373 2 6 -0.000343550 0.000105175 -0.000101999 3 6 -0.000343096 -0.000096789 -0.000104920 4 6 0.028174782 0.006909896 -0.015122437 5 6 -0.004098009 0.005248641 -0.003694330 6 6 -0.004101998 -0.005242862 -0.003704986 7 1 0.000100266 -0.000246442 -0.000234987 8 1 -0.000155750 -0.000126425 0.000587300 9 1 -0.000155989 0.000126565 0.000587727 10 1 0.000100246 0.000246674 -0.000233360 11 1 -0.001405026 -0.000423562 0.001590753 12 1 -0.001402275 0.000422179 0.001589301 13 1 -0.000487155 0.000228936 -0.000703544 14 1 -0.000487650 -0.000226700 -0.000704917 15 6 -0.001215600 0.000108263 -0.000069905 16 6 -0.022593499 0.011018846 0.020549088 17 6 -0.022614367 -0.011017177 0.020532289 18 6 -0.001214558 -0.000112016 -0.000075385 19 8 -0.001225574 -0.000001906 -0.003319833 20 1 0.001847510 -0.001247191 -0.000816447 21 1 0.001850032 0.001248359 -0.000816181 22 8 0.000811800 0.000652678 -0.000300060 23 8 0.000805227 -0.000656599 -0.000296793 ------------------------------------------------------------------- Cartesian Forces: Max 0.028174782 RMS 0.007990747 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 -1.367481 1.340111 0.108814 2 6 0 -1.031134 0.760453 1.447467 3 6 0 -1.032419 -0.762131 1.446458 4 6 0 -1.369120 -1.339325 0.106838 5 6 0 -2.382603 -0.680429 -0.665814 6 6 0 -2.381838 0.683617 -0.664719 7 1 0 -1.271441 2.437324 0.032966 8 1 0 -0.022774 1.140909 1.769277 9 1 0 -0.024865 -1.144738 1.768235 10 1 0 -1.274400 -2.436535 0.029312 11 1 0 -3.020378 -1.264373 -1.343359 12 1 0 -3.019014 1.269369 -1.341267 13 1 0 -1.770115 1.135792 2.206398 14 1 0 -1.772400 -1.137250 2.204524 15 6 0 1.357649 1.139537 -0.231544 16 6 0 0.174613 0.732279 -1.043121 17 6 0 0.174061 -0.731622 -1.043596 18 6 0 1.356564 -1.140174 -0.231849 19 8 0 2.009989 -0.000696 0.276197 20 1 0 -0.076071 1.318963 -1.935616 21 1 0 -0.076579 -1.317527 -1.936622 22 8 0 1.821179 -2.218404 0.105161 23 8 0 1.823442 2.217242 0.105518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497038 0.000000 3 C 2.514156 1.522585 0.000000 4 C 2.679437 2.514078 1.497031 0.000000 5 C 2.390210 2.892847 2.508259 1.434671 0.000000 6 C 1.434663 2.508313 2.892782 2.390228 1.364047 7 H 1.104017 2.206911 3.505938 3.778634 3.382803 8 H 2.145940 1.124766 2.178339 3.275350 3.849121 9 H 3.275786 2.178353 1.124764 2.145956 3.420395 10 H 3.778629 3.505863 2.206918 1.104016 2.189799 11 H 3.409430 3.980668 3.462269 2.198941 1.098552 12 H 2.198932 3.462326 3.980573 3.409464 2.159391 13 H 2.145628 1.123811 2.173435 3.270345 3.453028 14 H 3.270057 2.173451 1.123811 2.145637 2.969826 15 C 2.753617 2.944328 3.484890 3.700612 4.182147 16 C 2.018531 2.767245 3.144549 2.827907 2.945752 17 C 2.827804 3.143910 2.767109 2.018466 2.584931 18 C 3.699769 3.483330 2.943955 2.753856 3.792237 19 O 3.637730 3.346587 3.347468 3.638542 4.543597 20 H 2.418240 3.559400 4.084603 3.593061 3.306064 21 H 3.593505 4.084266 3.559119 2.418029 2.708984 22 O 4.778137 4.337172 3.473158 3.309198 4.542196 23 O 3.309284 3.474430 4.339439 4.779291 5.165488 6 7 8 9 10 6 C 0.000000 7 H 2.189803 0.000000 8 H 3.420327 2.500927 0.000000 9 H 3.849347 4.170885 2.285649 0.000000 10 H 3.382817 4.873862 4.170390 2.500786 0.000000 11 H 2.159386 4.319214 4.945656 4.320814 2.511300 12 H 1.098552 2.511304 4.320815 4.945892 4.319247 13 H 2.970182 2.581950 1.801195 2.904945 4.212715 14 H 3.452466 4.212387 2.905278 1.801190 2.582188 15 C 3.792001 2.943863 2.430813 3.335922 4.447923 16 C 2.584763 2.481172 2.848775 3.386253 3.645701 17 C 2.946026 3.645639 3.384874 2.848969 2.481108 18 C 4.182015 4.446913 3.333230 2.430782 2.944610 19 O 4.543319 4.095227 2.768515 2.770494 4.096520 20 H 2.708396 2.560265 3.709552 4.448703 4.404623 21 H 3.307044 4.405211 4.447526 3.709245 2.559658 22 O 5.165249 5.589751 4.177849 2.706741 3.104182 23 O 4.541988 3.103546 2.708339 4.181361 5.591071 11 12 13 14 15 11 H 0.000000 12 H 2.533743 0.000000 13 H 4.463712 3.763445 0.000000 14 H 3.763121 4.463014 2.273045 0.000000 15 C 5.116839 4.517026 3.965663 4.573335 0.000000 16 C 3.779515 3.252170 3.808433 4.222937 1.491339 17 C 3.252403 3.779987 4.222501 3.808349 2.358293 18 C 4.517577 5.116874 4.571783 3.965645 2.279712 19 O 5.433639 5.433243 4.393913 4.395073 1.408361 20 H 3.961482 3.002770 4.478797 5.104045 2.234190 21 H 3.003455 3.962879 5.104063 4.478549 3.316846 22 O 5.142865 6.138745 5.344457 4.300003 3.406464 23 O 6.138687 5.142084 4.300800 5.346824 1.221484 16 17 18 19 20 16 C 0.000000 17 C 1.463902 0.000000 18 C 2.358231 1.491362 0.000000 19 O 2.376227 2.376286 1.408362 0.000000 20 H 1.097081 2.250148 3.317020 3.314402 0.000000 21 H 2.250144 1.097087 2.234190 3.314268 2.636490 22 O 3.568790 2.498632 1.221483 2.232293 4.503032 23 O 2.498624 3.568854 3.406470 2.232304 2.929382 21 22 23 21 H 0.000000 22 O 2.929496 0.000000 23 O 4.502778 4.435647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299056 0.8899263 0.6793206 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4725762734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.645204628909E-01 A.U. after 13 cycles Convg = 0.7040D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.37D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.31D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.41D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=1.46D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.71D-04 Max=2.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.77D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.02D-06 Max=7.89D-05 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 33 RMS=1.61D-07 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.46D-08 Max=2.11D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=2.17D-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 0.033889208 -0.008857938 -0.019215691 2 6 -0.000183271 0.000092465 -0.000665971 3 6 -0.000183062 -0.000083360 -0.000668575 4 6 0.033914881 0.008849956 -0.019197480 5 6 -0.004268531 0.005068732 -0.003947249 6 6 -0.004274023 -0.005062511 -0.003958156 7 1 0.000215943 -0.000349786 -0.000329298 8 1 -0.000212309 -0.000145100 0.000755741 9 1 -0.000212610 0.000144986 0.000755956 10 1 0.000216463 0.000350157 -0.000327868 11 1 -0.001716708 -0.000544587 0.002007264 12 1 -0.001714222 0.000542723 0.002006128 13 1 -0.000651190 0.000304076 -0.000993218 14 1 -0.000651620 -0.000301170 -0.000994682 15 6 -0.001820100 0.000139046 0.000462223 16 6 -0.027615002 0.012267354 0.025445201 17 6 -0.027637648 -0.012266325 0.025423661 18 6 -0.001821414 -0.000143111 0.000458916 19 8 -0.001379473 -0.000002372 -0.004461202 20 1 0.001943709 -0.001511285 -0.000737987 21 1 0.001947295 0.001512723 -0.000737871 22 8 0.001110440 0.000881340 -0.000541569 23 8 0.001103244 -0.000886014 -0.000538271 ------------------------------------------------------------------- Cartesian Forces: Max 0.033914881 RMS 0.009706259 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 -1.350939 1.335678 0.099256 2 6 0 -1.031166 0.760486 1.446992 3 6 0 -1.032451 -0.762161 1.445982 4 6 0 -1.352565 -1.334896 0.097289 5 6 0 -2.384540 -0.678104 -0.667622 6 6 0 -2.383779 0.681294 -0.666532 7 1 0 -1.269842 2.435330 0.030877 8 1 0 -0.024051 1.140127 1.773779 9 1 0 -0.026144 -1.143957 1.772738 10 1 0 -1.272797 -2.434540 0.027230 11 1 0 -3.030550 -1.267763 -1.331651 12 1 0 -3.029172 1.272748 -1.329564 13 1 0 -1.774118 1.137633 2.200231 14 1 0 -1.776405 -1.139073 2.198348 15 6 0 1.356658 1.139599 -0.231178 16 6 0 0.161082 0.738006 -1.030482 17 6 0 0.160519 -0.737348 -1.030967 18 6 0 1.355573 -1.140238 -0.231484 19 8 0 2.009507 -0.000697 0.274478 20 1 0 -0.065809 1.310698 -1.940015 21 1 0 -0.066296 -1.309253 -1.941022 22 8 0 1.821609 -2.218066 0.104927 23 8 0 1.823869 2.216903 0.105285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499831 0.000000 3 C 2.513172 1.522648 0.000000 4 C 2.670576 2.513091 1.499824 0.000000 5 C 2.389927 2.893572 2.510485 1.442719 0.000000 6 C 1.442709 2.510541 2.893504 2.389947 1.359399 7 H 1.104757 2.206230 3.504686 3.771719 3.379930 8 H 2.145437 1.124810 2.177847 3.271286 3.852053 9 H 3.271730 2.177862 1.124807 2.145456 3.425552 10 H 3.771716 3.504612 2.206236 1.104756 2.191771 11 H 3.412696 3.978968 3.458797 2.204996 1.098162 12 H 2.204984 3.458859 3.978870 3.412731 2.158597 13 H 2.152300 1.123203 2.174437 3.273144 3.448782 14 H 3.272858 2.174453 1.123203 2.152310 2.965823 15 C 2.734724 2.943074 3.483877 3.683871 4.182235 16 C 1.979830 2.749516 3.131756 2.803554 2.935511 17 C 2.803453 3.131119 2.749377 1.979760 2.571547 18 C 3.683036 3.482320 2.942701 2.734958 3.793709 19 O 3.620663 3.346622 3.347500 3.621465 4.544676 20 H 2.410562 3.564612 4.086088 3.578479 3.309203 21 H 3.578925 4.085760 3.564346 2.410365 2.719219 22 O 4.763843 4.337193 3.473291 3.294758 4.545328 23 O 3.294845 3.474558 4.339453 4.764985 5.166155 6 7 8 9 10 6 C 0.000000 7 H 2.191775 0.000000 8 H 3.425487 2.503449 0.000000 9 H 3.852275 4.170391 2.284085 0.000000 10 H 3.379942 4.869872 4.169897 2.503307 0.000000 11 H 2.158592 4.320819 4.947794 4.321922 2.509506 12 H 1.098163 2.509510 4.321930 4.948022 4.320848 13 H 2.966187 2.577675 1.801277 2.905825 4.211137 14 H 3.448214 4.210807 2.906158 1.801272 2.577908 15 C 3.793474 2.940425 2.434382 3.338031 4.444691 16 C 2.571379 2.460678 2.838989 3.381550 3.638654 17 C 2.935781 3.638590 3.380175 2.839179 2.460617 18 C 4.182104 4.443684 3.335342 2.434350 2.941169 19 O 4.544400 4.092395 2.772136 2.774112 4.093683 20 H 2.718619 2.568834 3.717944 4.451004 4.399281 21 H 3.310186 4.399865 4.449831 3.717654 2.568254 22 O 5.165920 5.587187 4.179592 2.710995 3.102941 23 O 4.545118 3.102305 2.712587 4.183100 5.588502 11 12 13 14 15 11 H 0.000000 12 H 2.540512 0.000000 13 H 4.454070 3.748716 0.000000 14 H 3.748377 4.453366 2.276708 0.000000 15 C 5.123868 4.523239 3.964027 4.572858 0.000000 16 C 3.781577 3.248557 3.787110 4.207449 1.493174 17 C 3.248796 3.782034 4.207020 3.787022 2.365025 18 C 4.523793 5.123892 4.571312 3.964009 2.279837 19 O 5.439419 5.439017 4.395467 4.396624 1.407897 20 H 3.975959 3.025824 4.482176 5.104269 2.229980 21 H 3.026525 3.977342 5.104300 4.481944 3.308359 22 O 5.148814 6.146026 5.346052 4.300273 3.406327 23 O 6.145980 5.148032 4.301062 5.348408 1.221506 16 17 18 19 20 16 C 0.000000 17 C 1.475354 0.000000 18 C 2.364954 1.493200 0.000000 19 O 2.380184 2.380252 1.407900 0.000000 20 H 1.098501 2.252128 3.308548 3.306156 0.000000 21 H 2.252122 1.098508 2.229977 3.306013 2.619951 22 O 3.575593 2.498400 1.221506 2.231766 4.494031 23 O 2.498393 3.575668 3.406334 2.231779 2.928369 21 22 23 21 H 0.000000 22 O 2.928487 0.000000 23 O 4.493760 4.434970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328412 0.8924303 0.6803276 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7601533873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.712996005382E-01 A.U. after 13 cycles Convg = 0.4650D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.32D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.18D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.56D-03 Max=6.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.95D-05 Max=3.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 68 RMS=9.86D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.24D-07 Max=7.76D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.71D-08 Max=1.88D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=3.93D-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 0.037998700 -0.010533775 -0.022635285 2 6 0.000077175 0.000069301 -0.001437073 3 6 0.000077408 -0.000059169 -0.001439517 4 6 0.038028773 0.010527054 -0.022613611 5 6 -0.004019550 0.004464046 -0.003847592 6 6 -0.004025934 -0.004458472 -0.003857771 7 1 0.000369067 -0.000462329 -0.000436545 8 1 -0.000271656 -0.000145181 0.000898216 9 1 -0.000272055 0.000144926 0.000898297 10 1 0.000370081 0.000462792 -0.000435150 11 1 -0.001922365 -0.000636412 0.002354225 12 1 -0.001920138 0.000634103 0.002353335 13 1 -0.000804240 0.000366487 -0.001290659 14 1 -0.000804603 -0.000362921 -0.001292253 15 6 -0.002538071 0.000162465 0.001183185 16 6 -0.031409599 0.012658234 0.029359291 17 6 -0.031432867 -0.012657546 0.029334449 18 6 -0.002541129 -0.000166845 0.001181267 19 8 -0.001425179 -0.000002819 -0.005562293 20 1 0.001847818 -0.001707305 -0.000517241 21 1 0.001851893 0.001708919 -0.000517174 22 8 0.001387139 0.001107866 -0.000841585 23 8 0.001379333 -0.001113419 -0.000838516 ------------------------------------------------------------------- Cartesian Forces: Max 0.038028773 RMS 0.011004488 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 -1.334580 1.331035 0.089334 2 6 0 -1.031074 0.760507 1.446217 3 6 0 -1.032359 -0.762177 1.445206 4 6 0 -1.336193 -1.330255 0.087376 5 6 0 -2.386121 -0.676321 -0.669160 6 6 0 -2.385363 0.679513 -0.668074 7 1 0 -1.267604 2.432943 0.028449 8 1 0 -0.025499 1.139457 1.778481 9 1 0 -0.027594 -1.143289 1.777440 10 1 0 -1.270553 -2.432150 0.024808 11 1 0 -3.040509 -1.271203 -1.319521 12 1 0 -3.039121 1.276176 -1.317438 13 1 0 -1.778449 1.139568 2.193217 14 1 0 -1.780738 -1.140989 2.191326 15 6 0 1.355454 1.139666 -0.230526 16 6 0 0.147504 0.743217 -1.017635 17 6 0 0.146932 -0.742560 -1.018131 18 6 0 1.354367 -1.140307 -0.230833 19 8 0 2.009069 -0.000698 0.272596 20 1 0 -0.057301 1.302330 -1.942555 21 1 0 -0.057768 -1.300877 -1.943563 22 8 0 1.822077 -2.217691 0.104617 23 8 0 1.824335 2.216526 0.104975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502914 0.000000 3 C 2.512222 1.522684 0.000000 4 C 2.661291 2.512137 1.502907 0.000000 5 C 2.389672 2.894037 2.512088 1.449940 0.000000 6 C 1.449929 2.512148 2.893967 2.389693 1.355835 7 H 1.105620 2.205234 3.503046 3.764285 3.377168 8 H 2.145603 1.124804 2.177395 3.267603 3.854937 9 H 3.268056 2.177411 1.124802 2.145624 3.430242 10 H 3.764282 3.502972 2.205239 1.105620 2.192948 11 H 3.415657 3.976806 3.454778 2.210779 1.097760 12 H 2.210764 3.454846 3.976704 3.415692 2.158453 13 H 2.158704 1.122615 2.175500 3.275695 3.443824 14 H 3.275412 2.175516 1.122615 2.158714 2.960538 15 C 2.715735 2.941215 3.482346 3.666952 4.182056 16 C 1.941000 2.731284 3.118313 2.778794 2.925027 17 C 2.778696 3.117678 2.731143 1.940925 2.557836 18 C 3.666125 3.480792 2.940841 2.715962 3.794557 19 O 3.603759 3.346533 3.347409 3.604553 4.545445 20 H 2.400174 3.567293 4.085321 3.561837 3.310588 21 H 3.562286 4.085001 3.567041 2.399989 2.726794 22 O 4.749545 4.337053 3.473256 3.280626 4.547910 23 O 3.280714 3.474519 4.339307 4.750674 5.166797 6 7 8 9 10 6 C 0.000000 7 H 2.192954 0.000000 8 H 3.430181 2.505703 0.000000 9 H 3.855156 4.169656 2.282747 0.000000 10 H 3.377179 4.865096 4.169161 2.505559 0.000000 11 H 2.158447 4.322143 4.949666 4.322637 2.507542 12 H 1.097761 2.507548 4.322653 4.949887 4.322169 13 H 2.960909 2.572937 1.801344 2.906854 4.209171 14 H 3.443250 4.208840 2.907187 1.801339 2.573166 15 C 3.794325 2.935995 2.437855 3.340154 4.440606 16 C 2.557668 2.439671 2.829347 3.376686 3.630500 17 C 2.925294 3.630435 3.375316 2.829534 2.439611 18 C 4.181926 4.439603 3.337468 2.437823 2.936735 19 O 4.545171 4.088863 2.776167 2.778140 4.090144 20 H 2.726183 2.574485 3.724734 4.451999 4.391906 21 H 3.311573 4.392488 4.450830 3.724461 2.573929 22 O 5.166566 5.583935 4.181603 2.715504 3.101084 23 O 4.547699 3.100448 2.717091 4.185108 5.585244 11 12 13 14 15 11 H 0.000000 12 H 2.547381 0.000000 13 H 4.443416 3.732647 0.000000 14 H 3.732296 4.442706 2.280559 0.000000 15 C 5.130565 4.529051 3.961802 4.571920 0.000000 16 C 3.783180 3.244766 3.765097 4.191155 1.495278 17 C 3.245008 3.783624 4.190734 3.765006 2.371418 18 C 4.529604 5.130579 4.570380 3.961784 2.279973 19 O 5.444930 5.444524 4.397076 4.398229 1.407400 20 H 3.988831 3.046753 4.482571 5.101863 2.225619 21 H 3.047467 3.990201 5.101908 4.482354 3.299688 22 O 5.154489 6.153097 5.347638 4.300456 3.406157 23 O 6.153061 5.153710 4.301237 5.349982 1.221490 16 17 18 19 20 16 C 0.000000 17 C 1.485777 0.000000 18 C 2.371337 1.495307 0.000000 19 O 2.384016 2.384091 1.407403 0.000000 20 H 1.100012 2.253407 3.299890 3.297675 0.000000 21 H 2.253398 1.100020 2.225613 3.297520 2.603207 22 O 3.581986 2.498537 1.221489 2.231198 4.484810 23 O 2.498531 3.582072 3.406166 2.231212 2.927232 21 22 23 21 H 0.000000 22 O 2.927355 0.000000 23 O 4.484523 4.434218 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360301 0.8950724 0.6813733 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0786565647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.788204025196E-01 A.U. after 13 cycles Convg = 0.3222D-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=5.75D-03 Max=5.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.30D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.73D-05 Max=3.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.17D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 66 RMS=9.84D-07 Max=7.96D-06 LinEq1: Iter= 8 NonCon= 25 RMS=1.32D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.94D-08 Max=1.67D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.94D-09 Max=3.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041005428 -0.011966103 -0.025488154 2 6 0.000386538 0.000042102 -0.002332103 3 6 0.000386953 -0.000030735 -0.002334487 4 6 0.041039091 0.011960863 -0.025463488 5 6 -0.003547148 0.003761335 -0.003553352 6 6 -0.003554235 -0.003757025 -0.003562492 7 1 0.000538693 -0.000572027 -0.000549541 8 1 -0.000331798 -0.000129885 0.001013983 9 1 -0.000332307 0.000129567 0.001013949 10 1 0.000540163 0.000572548 -0.000548112 11 1 -0.002045494 -0.000704765 0.002643346 12 1 -0.002043536 0.000702027 0.002642660 13 1 -0.000942438 0.000414985 -0.001582124 14 1 -0.000942724 -0.000410789 -0.001583853 15 6 -0.003327323 0.000172557 0.001997102 16 6 -0.034303895 0.012591483 0.032565864 17 6 -0.034327012 -0.012590917 0.032538491 18 6 -0.003331712 -0.000177217 0.001996042 19 8 -0.001403338 -0.000003255 -0.006604674 20 1 0.001637514 -0.001844765 -0.000229457 21 1 0.001641735 0.001846500 -0.000229388 22 8 0.001632613 0.001321619 -0.001176457 23 8 0.001624231 -0.001328102 -0.001173755 ------------------------------------------------------------------- Cartesian Forces: Max 0.041039091 RMS 0.012017895 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 -1.318413 1.326219 0.079126 2 6 0 -1.030866 0.760515 1.445143 3 6 0 -1.032151 -0.762180 1.444131 4 6 0 -1.320012 -1.325441 0.077178 5 6 0 -2.387379 -0.674951 -0.670450 6 6 0 -2.386623 0.678145 -0.669367 7 1 0 -1.264753 2.430221 0.025682 8 1 0 -0.027113 1.138931 1.783317 9 1 0 -0.029211 -1.142764 1.782276 10 1 0 -1.267695 -2.429425 0.022048 11 1 0 -3.050156 -1.274659 -1.307050 12 1 0 -3.048759 1.279619 -1.304969 13 1 0 -1.783063 1.141556 2.185414 14 1 0 -1.785353 -1.142957 2.183515 15 6 0 1.354029 1.139732 -0.229601 16 6 0 0.133930 0.747980 -1.004605 17 6 0 0.133349 -0.747322 -1.005111 18 6 0 1.352939 -1.140375 -0.229908 19 8 0 2.008674 -0.000699 0.270560 20 1 0 -0.050487 1.293973 -1.943426 21 1 0 -0.050934 -1.292512 -1.944435 22 8 0 1.822577 -2.217284 0.104229 23 8 0 1.824832 2.216116 0.104589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506222 0.000000 3 C 2.511294 1.522696 0.000000 4 C 2.651662 2.511204 1.506216 0.000000 5 C 2.389400 2.894205 2.513106 1.456488 0.000000 6 C 1.456474 2.513169 2.894133 2.389424 1.353096 7 H 1.106596 2.203971 3.501075 3.756422 3.374460 8 H 2.146346 1.124758 2.177010 3.264296 3.857719 9 H 3.264757 2.177026 1.124756 2.146368 3.434482 10 H 3.756421 3.501001 2.203975 1.106597 2.193496 11 H 3.418331 3.974170 3.450213 2.216317 1.097353 12 H 2.216301 3.450286 3.974066 3.418368 2.158792 13 H 2.164821 1.122049 2.176599 3.277980 3.438147 14 H 3.277700 2.176614 1.122049 2.164832 2.954079 15 C 2.696670 2.938757 3.480302 3.649888 4.181573 16 C 1.902139 2.712594 3.104292 2.753775 2.914342 17 C 2.753680 3.103661 2.712452 1.902060 2.543876 18 C 3.649070 3.478750 2.938382 2.696891 3.794822 19 O 3.587041 3.346325 3.347198 3.587825 4.545921 20 H 2.387340 3.567649 4.082520 3.543426 3.310316 21 H 3.543875 4.082208 3.567410 2.387166 2.731921 22 O 4.735278 4.336758 3.473058 3.266799 4.550016 23 O 3.266887 3.474316 4.339006 4.736394 5.167366 6 7 8 9 10 6 C 0.000000 7 H 2.193504 0.000000 8 H 3.434425 2.507681 0.000000 9 H 3.857934 4.168742 2.281696 0.000000 10 H 3.374470 4.859648 4.168246 2.507537 0.000000 11 H 2.158786 4.323190 4.951219 4.322897 2.505425 12 H 1.097353 2.505433 4.322921 4.951433 4.323214 13 H 2.954457 2.567829 1.801402 2.908030 4.206859 14 H 3.437568 4.206526 2.908363 1.801396 2.568056 15 C 3.794593 2.930623 2.441187 3.342273 4.435724 16 C 2.543708 2.418210 2.819803 3.371681 3.621391 17 C 2.914608 3.621326 3.370316 2.819987 2.418151 18 C 4.181443 4.434726 3.339589 2.441153 2.931357 19 O 4.545650 4.084686 2.780579 2.782548 4.085959 20 H 2.731301 2.577380 3.730040 4.451853 4.382736 21 H 3.311303 4.383316 4.450688 3.729782 2.576846 22 O 5.167139 5.580060 4.183881 2.720211 3.098634 23 O 4.549804 3.098000 2.721793 4.187384 5.581361 11 12 13 14 15 11 H 0.000000 12 H 2.554280 0.000000 13 H 4.431808 3.715349 0.000000 14 H 3.714985 4.431093 2.284514 0.000000 15 C 5.136830 4.534371 3.958995 4.570505 0.000000 16 C 3.784302 3.240736 3.742457 4.174134 1.497578 17 C 3.240981 3.784735 4.173721 3.742363 2.377487 18 C 4.534922 5.136835 4.568971 3.958977 2.280107 19 O 5.450100 5.449691 4.398714 4.399863 1.406878 20 H 4.000108 3.065529 4.480220 5.097061 2.221182 21 H 3.066253 4.001466 5.097118 4.480017 3.290955 22 O 5.159823 6.159877 5.349184 4.300554 3.405955 23 O 6.159849 5.159047 4.301327 5.351517 1.221451 16 17 18 19 20 16 C 0.000000 17 C 1.495302 0.000000 18 C 2.377398 1.497608 0.000000 19 O 2.387725 2.387808 1.406882 0.000000 20 H 1.101591 2.254133 3.291170 3.289081 0.000000 21 H 2.254121 1.101600 2.221173 3.288916 2.586485 22 O 3.588011 2.498982 1.221450 2.230593 4.475509 23 O 2.498976 3.588107 3.405966 2.230609 2.926009 21 22 23 21 H 0.000000 22 O 2.926136 0.000000 23 O 4.475206 4.433400 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394545 0.8978435 0.6824549 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4262026295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.869261230715E-01 A.U. after 12 cycles Convg = 0.9320D-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=4.33D-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 0.043213799 -0.013156492 -0.027826226 2 6 0.000708651 0.000014203 -0.003283317 3 6 0.000709338 -0.000001473 -0.003285685 4 6 0.043250144 0.013152673 -0.027798829 5 6 -0.002975648 0.003108510 -0.003165509 6 6 -0.002983424 -0.003105772 -0.003173578 7 1 0.000708221 -0.000671548 -0.000661556 8 1 -0.000391136 -0.000103353 0.001104349 9 1 -0.000391758 0.000103030 0.001104199 10 1 0.000710102 0.000672104 -0.000660065 11 1 -0.002106884 -0.000755590 0.002885930 12 1 -0.002105200 0.000752434 0.002885419 13 1 -0.001063878 0.000450441 -0.001858777 14 1 -0.001064075 -0.000445659 -0.001860626 15 6 -0.004143555 0.000170364 0.002840038 16 6 -0.036489963 0.012310305 0.035212672 17 6 -0.036512318 -0.012309645 0.035183120 18 6 -0.004148953 -0.000175256 0.002839465 19 8 -0.001347203 -0.000003692 -0.007579955 20 1 0.001372076 -0.001937702 0.000076695 21 1 0.001376241 0.001939524 0.000076775 22 8 0.001842164 0.001517805 -0.001528400 23 8 0.001833259 -0.001525209 -0.001526139 ------------------------------------------------------------------- Cartesian Forces: Max 0.043250144 RMS 0.012817230 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 -1.302437 1.321273 0.068702 2 6 0 -1.030553 0.760513 1.443778 3 6 0 -1.031837 -0.762173 1.442766 4 6 0 -1.304022 -1.320497 0.066765 5 6 0 -2.388351 -0.673888 -0.671519 6 6 0 -2.387598 0.677082 -0.670439 7 1 0 -1.261348 2.427226 0.022594 8 1 0 -0.028891 1.138564 1.788237 9 1 0 -0.030992 -1.142399 1.787195 10 1 0 -1.264280 -2.426428 0.018966 11 1 0 -3.059440 -1.278117 -1.294277 12 1 0 -3.058037 1.283062 -1.292198 13 1 0 -1.787920 1.143567 2.176882 14 1 0 -1.790211 -1.144946 2.174974 15 6 0 1.352385 1.139793 -0.228421 16 6 0 0.120403 0.752365 -0.991411 17 6 0 0.119814 -0.751707 -0.991929 18 6 0 1.351294 -1.140438 -0.228728 19 8 0 2.008318 -0.000700 0.268377 20 1 0 -0.045211 1.285684 -1.942856 21 1 0 -0.045641 -1.284216 -1.943866 22 8 0 1.823101 -2.216846 0.103766 23 8 0 1.825354 2.215677 0.104126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509704 0.000000 3 C 2.510383 1.522687 0.000000 4 C 2.641771 2.510289 1.509698 0.000000 5 C 2.389101 2.894063 2.513587 1.462509 0.000000 6 C 1.462494 2.513653 2.893990 2.389127 1.350970 7 H 1.107675 2.202490 3.498832 3.748225 3.371770 8 H 2.147580 1.124678 2.176707 3.261350 3.860366 9 H 3.261820 2.176725 1.124675 2.147604 3.438301 10 H 3.748225 3.498758 2.202493 1.107677 2.193559 11 H 3.420761 3.971063 3.445109 2.221649 1.096942 12 H 2.221630 3.445187 3.970957 3.420799 2.159485 13 H 2.170644 1.121506 2.177713 3.279994 3.431770 14 H 3.279717 2.177728 1.121506 2.170656 2.946556 15 C 2.677554 2.935727 3.477766 3.632721 4.180774 16 C 1.863322 2.693495 3.089774 2.728641 2.903510 17 C 2.728550 3.089146 2.693353 1.863240 2.529745 18 C 3.631910 3.476217 2.935351 2.677768 3.794558 19 O 3.570516 3.346005 3.346876 3.571290 4.546128 20 H 2.372393 3.565950 4.077939 3.523544 3.308553 21 H 3.523994 4.077634 3.565723 2.372230 2.734896 22 O 4.721071 4.336317 3.472704 3.253262 4.551716 23 O 3.253350 3.473957 4.338559 4.722173 5.167835 6 7 8 9 10 6 C 0.000000 7 H 2.193567 0.000000 8 H 3.438249 2.509401 0.000000 9 H 3.860579 4.167711 2.280965 0.000000 10 H 3.371779 4.853656 4.167214 2.509255 0.000000 11 H 2.159478 4.323985 4.952420 4.322660 2.503163 12 H 1.096943 2.503174 4.322694 4.952628 4.324006 13 H 2.946941 2.562423 1.801458 2.909346 4.204243 14 H 3.431186 4.203908 2.909679 1.801452 2.562649 15 C 3.794332 2.924395 2.444347 3.344374 4.430132 16 C 2.529577 2.396372 2.810317 3.366557 3.611500 17 C 2.903775 3.611437 3.365199 2.810500 2.396313 18 C 4.180646 4.429140 3.341692 2.444312 2.925124 19 O 4.545860 4.079945 2.785340 2.787305 4.081208 20 H 2.734267 2.577809 3.734029 4.450738 4.372031 21 H 3.309542 4.372608 4.449577 3.733783 2.577293 22 O 5.167611 5.575645 4.186419 2.725075 3.095649 23 O 4.551504 3.095017 2.726652 4.189919 5.576937 11 12 13 14 15 11 H 0.000000 12 H 2.561180 0.000000 13 H 4.419305 3.696913 0.000000 14 H 3.696537 4.418584 2.288515 0.000000 15 C 5.142620 4.539159 3.955630 4.568615 0.000000 16 C 3.784969 3.236447 3.719249 4.156469 1.500012 17 C 3.236693 3.785391 4.156065 3.719154 2.383264 18 C 4.539705 5.142618 4.567088 3.955611 2.280231 19 O 5.454893 5.454484 4.400359 4.401504 1.406336 20 H 4.009901 3.082285 4.475430 5.090139 2.216721 21 H 3.083016 4.011248 5.090209 4.475239 3.282232 22 O 5.164780 6.166327 5.350670 4.300570 3.405723 23 O 6.166307 5.164010 4.301335 5.352991 1.221398 16 17 18 19 20 16 C 0.000000 17 C 1.504073 0.000000 18 C 2.383166 1.500043 0.000000 19 O 2.391318 2.391408 1.406342 0.000000 20 H 1.103225 2.254431 3.282458 3.280446 0.000000 21 H 2.254418 1.103234 2.216709 3.280272 2.569900 22 O 3.593719 2.499674 1.221397 2.229957 4.466204 23 O 2.499668 3.593824 3.405735 2.229974 2.924729 21 22 23 21 H 0.000000 22 O 2.924858 0.000000 23 O 4.465886 4.432524 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430902 0.9007311 0.6835677 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8002405589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.954879531672E-01 A.U. after 12 cycles Convg = 0.8065D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.98D-02 Max=2.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.85D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.76D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.51D-06 Max=7.12D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.12D-06 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.45D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.96D-08 Max=1.18D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044713214 -0.014077785 -0.029634118 2 6 0.001019664 -0.000012972 -0.004238990 3 6 0.001020666 0.000027122 -0.004241334 4 6 0.044751157 0.014075156 -0.029604166 5 6 -0.002372864 0.002548352 -0.002737646 6 6 -0.002381345 -0.002547322 -0.002744717 7 1 0.000866489 -0.000755900 -0.000767323 8 1 -0.000448647 -0.000069323 0.001171298 9 1 -0.000449373 0.000069040 0.001171027 10 1 0.000868731 0.000756471 -0.000765761 11 1 -0.002121676 -0.000793342 0.003089877 12 1 -0.002120264 0.000789782 0.003089528 13 1 -0.001167962 0.000474225 -0.002114665 14 1 -0.001168061 -0.000468907 -0.002116607 15 6 -0.004948009 0.000159678 0.003672377 16 6 -0.038007406 0.011916867 0.037318374 17 6 -0.038028353 -0.011915857 0.037286760 18 6 -0.004954136 -0.000164774 0.003671989 19 8 -0.001278913 -0.000004115 -0.008483453 20 1 0.001091266 -0.001997782 0.000372026 21 1 0.001095260 0.001999671 0.000372105 22 8 0.002014958 0.001693689 -0.001884177 23 8 0.002005605 -0.001701974 -0.001882402 ------------------------------------------------------------------- Cartesian Forces: Max 0.044751157 RMS 0.013415086 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 = 2.12254 # 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 -1.286649 1.316237 0.058123 2 6 0 -1.030147 0.760502 1.442135 3 6 0 -1.031431 -0.762157 1.441121 4 6 0 -1.288221 -1.315461 0.056197 5 6 0 -2.389074 -0.673051 -0.672394 6 6 0 -2.388324 0.676246 -0.671317 7 1 0 -1.257447 2.424015 0.019200 8 1 0 -0.030837 1.138363 1.793212 9 1 0 -0.032941 -1.142199 1.792168 10 1 0 -1.260370 -2.423215 0.015579 11 1 0 -3.068365 -1.281579 -1.281192 12 1 0 -3.066956 1.286510 -1.279114 13 1 0 -1.793000 1.145582 2.167654 14 1 0 -1.795291 -1.146938 2.165738 15 6 0 1.350527 1.139848 -0.226998 16 6 0 0.106959 0.756439 -0.978070 17 6 0 0.106363 -0.755780 -0.978599 18 6 0 1.349434 -1.140494 -0.227305 19 8 0 2.007994 -0.000701 0.266048 20 1 0 -0.041274 1.277468 -1.941070 21 1 0 -0.041688 -1.275991 -1.942080 22 8 0 1.823648 -2.216382 0.103227 23 8 0 1.825898 2.215211 0.103587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513315 0.000000 3 C 2.509490 1.522660 0.000000 4 C 2.631699 2.509392 1.513309 0.000000 5 C 2.388779 2.893612 2.513580 1.468132 0.000000 6 C 1.468115 2.513648 2.893537 2.388807 1.349297 7 H 1.108846 2.200837 3.496374 3.739786 3.369080 8 H 2.149240 1.124569 2.176496 3.258756 3.862864 9 H 3.259234 2.176514 1.124566 2.149266 3.441734 10 H 3.739786 3.496300 2.200840 1.108847 2.193251 11 H 3.423000 3.967486 3.439461 2.226807 1.096530 12 H 2.226787 3.439545 3.967377 3.423040 2.160443 13 H 2.176151 1.120986 2.178831 3.281735 3.424705 14 H 3.281461 2.178847 1.120985 2.176163 2.938051 15 C 2.658402 2.932152 3.474762 3.615485 4.179665 16 C 1.824612 2.674026 3.074825 2.703517 2.892586 17 C 2.703429 3.074202 2.673885 1.824530 2.515513 18 C 3.614682 3.473215 2.931775 2.658611 3.793817 19 O 3.554184 3.345581 3.346448 3.554949 4.546089 20 H 2.355681 3.562471 4.071817 3.502461 3.305484 21 H 3.502911 4.071519 3.562256 2.355528 2.736030 22 O 4.706950 4.335742 3.472205 3.239999 4.553073 23 O 3.240087 3.473453 4.337977 4.708038 5.168190 6 7 8 9 10 6 C 0.000000 7 H 2.193261 0.000000 8 H 3.441686 2.510894 0.000000 9 H 3.863073 4.166619 2.280564 0.000000 10 H 3.369089 4.847231 4.166121 2.510747 0.000000 11 H 2.160436 4.324566 4.953248 4.321895 2.500758 12 H 1.096531 2.500772 4.321938 4.953448 4.324585 13 H 2.938442 2.556767 1.801521 2.910798 4.201360 14 H 3.424116 4.201024 2.911130 1.801515 2.556992 15 C 3.793594 2.917401 2.447329 3.346454 4.423917 16 C 2.515346 2.374228 2.800867 3.361341 3.600989 17 C 2.892850 3.600927 3.359991 2.801049 2.374171 18 C 4.179537 4.422931 3.343775 2.447291 2.918123 19 O 4.545825 4.074713 2.790435 2.792396 4.075967 20 H 2.735395 2.576103 3.736886 4.448811 4.360014 21 H 3.306474 4.360589 4.447654 3.736654 2.575604 22 O 5.167971 5.570771 4.189210 2.730075 3.092188 23 O 4.552862 3.091559 2.731647 4.192706 5.572054 11 12 13 14 15 11 H 0.000000 12 H 2.568090 0.000000 13 H 4.405929 3.677367 0.000000 14 H 3.676979 4.405202 2.292522 0.000000 15 C 5.147936 4.543415 3.951728 4.566262 0.000000 16 C 3.785246 3.231925 3.695518 4.138227 1.502523 17 C 3.232170 3.785659 4.137833 3.695422 2.388777 18 C 4.543956 5.147927 4.564742 3.951708 2.280343 19 O 5.459306 5.458897 4.402002 4.403142 1.405777 20 H 4.018388 3.097260 4.468506 5.081357 2.212259 21 H 3.097996 4.019725 5.081439 4.468327 3.273537 22 O 5.169358 6.172449 5.352084 4.300510 3.405462 23 O 6.172436 5.168594 4.301267 5.354392 1.221339 16 17 18 19 20 16 C 0.000000 17 C 1.512219 0.000000 18 C 2.388671 1.502555 0.000000 19 O 2.394791 2.394888 1.405783 0.000000 20 H 1.104904 2.254384 3.273774 3.271786 0.000000 21 H 2.254370 1.104913 2.212245 3.271603 2.553460 22 O 3.599151 2.500554 1.221337 2.229291 4.456912 23 O 2.500549 3.599266 3.405475 2.229309 2.923407 21 22 23 21 H 0.000000 22 O 2.923540 0.000000 23 O 4.456581 4.431593 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469148 0.9037227 0.6847061 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1983331376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104370786636 A.U. after 12 cycles Convg = 0.8126D-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=2.16D-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 0.045425775 -0.014669426 -0.030825394 2 6 0.001301800 -0.000038626 -0.005158041 3 6 0.001303124 0.000054202 -0.005160317 4 6 0.045464020 0.014667669 -0.030793105 5 6 -0.001774736 0.002078383 -0.002293806 6 6 -0.001783892 -0.002079120 -0.002299969 7 1 0.001006088 -0.000820148 -0.000862714 8 1 -0.000503637 -0.000030630 0.001216318 9 1 -0.000504455 0.000030425 0.001215917 10 1 0.001008632 0.000820716 -0.000861086 11 1 -0.002099727 -0.000820378 0.003258945 12 1 -0.002098580 0.000816432 0.003258746 13 1 -0.001254466 0.000487063 -0.002344312 14 1 -0.001254453 -0.000481263 -0.002346306 15 6 -0.005705935 0.000145078 0.004469249 16 6 -0.038764281 0.011417521 0.038793610 17 6 -0.038783055 -0.011415868 0.038760016 18 6 -0.005712558 -0.000150342 0.004468832 19 8 -0.001209137 -0.000004522 -0.009308546 20 1 0.000820112 -0.002031860 0.000638461 21 1 0.000823884 0.002033809 0.000638515 22 8 0.002152597 0.001846162 -0.002233147 23 8 0.002142879 -0.001855276 -0.002231866 ------------------------------------------------------------------- Cartesian Forces: Max 0.045464020 RMS 0.013778924 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 -1.271048 1.311151 0.047439 2 6 0 -1.029658 0.760482 1.440216 3 6 0 -1.030942 -0.762132 1.439202 4 6 0 -1.272607 -1.310376 0.045523 5 6 0 -2.389580 -0.672383 -0.673099 6 6 0 -2.388834 0.675577 -0.672024 7 1 0 -1.253095 2.420639 0.015506 8 1 0 -0.032964 1.138331 1.798241 9 1 0 -0.035071 -1.142168 1.797195 10 1 0 -1.256007 -2.419837 0.011891 11 1 0 -3.076979 -1.285070 -1.267717 12 1 0 -3.075566 1.289984 -1.265638 13 1 0 -1.798311 1.147593 2.157720 14 1 0 -1.800602 -1.148924 2.155796 15 6 0 1.348455 1.139897 -0.225336 16 6 0 0.093637 0.760248 -0.964585 17 6 0 0.093036 -0.759589 -0.965126 18 6 0 1.347359 -1.140545 -0.225643 19 8 0 2.007694 -0.000702 0.263558 20 1 0 -0.038460 1.269282 -1.938261 21 1 0 -0.038859 -1.267797 -1.939271 22 8 0 1.824215 -2.215890 0.102609 23 8 0 1.826463 2.214716 0.102970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517015 0.000000 3 C 2.508617 1.522615 0.000000 4 C 2.621528 2.508514 1.517008 0.000000 5 C 2.388451 2.892853 2.513120 1.473459 0.000000 6 C 1.473441 2.513191 2.892777 2.388482 1.347961 7 H 1.110093 2.199056 3.493751 3.731187 3.366387 8 H 2.151285 1.124434 2.176380 3.256516 3.865210 9 H 3.257001 2.176399 1.124431 2.151312 3.444817 10 H 3.731187 3.493677 2.199058 1.110095 2.192668 11 H 3.425111 3.963421 3.433241 2.231815 1.096117 12 H 2.231794 3.433330 3.963310 3.425153 2.161611 13 H 2.181294 1.120488 2.179948 3.283192 3.416935 14 H 3.282920 2.179964 1.120488 2.181306 2.928589 15 C 2.639229 2.928044 3.471301 3.598217 4.178249 16 C 1.786071 2.654216 3.059496 2.678512 2.881626 17 C 2.678428 3.058877 2.654077 1.785990 2.501253 18 C 3.597422 3.469756 2.927665 2.639431 3.792639 19 O 3.538052 3.345061 3.345925 3.538807 4.545822 20 H 2.337526 3.557451 4.064347 3.480395 3.301282 21 H 3.480844 4.064054 3.557247 2.337382 2.735617 22 O 4.692943 4.335041 3.471572 3.227000 4.554142 23 O 3.227086 3.472816 4.337269 4.694018 5.168428 6 7 8 9 10 6 C 0.000000 7 H 2.192679 0.000000 8 H 3.444775 2.512206 0.000000 9 H 3.865416 4.165524 2.280500 0.000000 10 H 3.366397 4.840478 4.165026 2.512058 0.000000 11 H 2.161604 4.324985 4.953685 4.320568 2.498205 12 H 1.096117 2.498221 4.320623 4.953879 4.325002 13 H 2.928987 2.550880 1.801600 2.912387 4.198241 14 H 3.416341 4.197903 2.912718 1.801594 2.551104 15 C 3.792421 2.909703 2.450140 3.348522 4.417149 16 C 2.501085 2.351843 2.791448 3.356067 3.589985 17 C 2.881890 3.589925 3.354724 2.791630 2.351787 18 C 4.178122 4.416170 3.345845 2.450100 2.910417 19 O 4.545561 4.069050 2.795877 2.797833 4.070294 20 H 2.734977 2.572579 3.738800 4.446204 4.346850 21 H 3.302272 4.347422 4.445051 3.738579 2.572096 22 O 5.168214 5.565504 4.192265 2.735224 3.088300 23 O 4.553932 3.087674 2.736789 4.195757 5.566777 11 12 13 14 15 11 H 0.000000 12 H 2.575056 0.000000 13 H 4.391635 3.656642 0.000000 14 H 3.656243 4.390901 2.296519 0.000000 15 C 5.152814 4.547166 3.947297 4.563448 0.000000 16 C 3.785238 3.227243 3.671280 4.119449 1.505055 17 C 3.227489 3.785643 4.119066 3.671185 2.394038 18 C 4.547700 5.152798 4.561934 3.947276 2.280443 19 O 5.463360 5.462951 4.403647 4.404781 1.405198 20 H 4.025785 3.110765 4.459702 5.070913 2.207801 21 H 3.111504 4.027110 5.071007 4.459534 3.264843 22 O 5.173580 6.178277 5.353429 4.300383 3.405173 23 O 6.178271 5.172823 4.301132 5.355723 1.221275 16 17 18 19 20 16 C 0.000000 17 C 1.519838 0.000000 18 C 2.393924 1.505088 0.000000 19 O 2.398123 2.398226 1.405205 0.000000 20 H 1.106620 2.254018 3.265091 3.263068 0.000000 21 H 2.254004 1.106630 2.207785 3.262876 2.537079 22 O 3.604332 2.501571 1.221273 2.228593 4.447599 23 O 2.501567 3.604455 3.405189 2.228612 2.922055 21 22 23 21 H 0.000000 22 O 2.922191 0.000000 23 O 4.447254 4.430607 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509127 0.9068084 0.6858643 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6186629454 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113407968212 A.U. after 12 cycles Convg = 0.6954D-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= 8 RMS=1.30D-07 Max=1.09D-06 LinEq1: Iter= 9 NonCon= 2 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 0.045153519 -0.014838804 -0.031251659 2 6 0.001537991 -0.000061680 -0.006003602 3 6 0.001539613 0.000078642 -0.006005739 4 6 0.045190574 0.014837571 -0.031217430 5 6 -0.001202938 0.001681816 -0.001841295 6 6 -0.001212676 -0.001684331 -0.001846627 7 1 0.001121142 -0.000858172 -0.000943999 8 1 -0.000555499 0.000010744 0.001239669 9 1 -0.000556392 -0.000010837 0.001239133 10 1 0.001123921 0.000858718 -0.000942323 11 1 -0.002046760 -0.000836803 0.003392569 12 1 -0.002045867 0.000832498 0.003392511 13 1 -0.001322672 0.000488396 -0.002540757 14 1 -0.001322533 -0.000482180 -0.002542751 15 6 -0.006382031 0.000131342 0.005212903 16 6 -0.038567625 0.010759791 0.039464489 17 6 -0.038583307 -0.010757192 0.039429125 18 6 -0.006388919 -0.000136750 0.005212246 19 8 -0.001137414 -0.000004906 -0.010042510 20 1 0.000574293 -0.002041585 0.000862906 21 1 0.000577822 0.002043598 0.000862903 22 8 0.002257869 0.001970120 -0.002565271 23 8 0.002247890 -0.001979995 -0.002564489 ------------------------------------------------------------------- Cartesian Forces: Max 0.045190574 RMS 0.013843511 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= -0.0026602474 Current lowest Hessian eigenvalue = 0.0002922366 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 = 2.65321 # 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 -1.255643 1.306059 0.036690 2 6 0 -1.029095 0.760456 1.438011 3 6 0 -1.030378 -0.762099 1.436996 4 6 0 -1.257190 -1.305284 0.034787 5 6 0 -2.389898 -0.671842 -0.673649 6 6 0 -2.389156 0.675035 -0.672576 7 1 0 -1.248306 2.417147 0.011491 8 1 0 -0.035306 1.138473 1.803352 9 1 0 -0.037417 -1.142310 1.802304 10 1 0 -1.251206 -2.416343 0.007883 11 1 0 -3.085374 -1.288628 -1.253691 12 1 0 -3.083957 1.293524 -1.251612 13 1 0 -1.803901 1.149596 2.147008 14 1 0 -1.806192 -1.150901 2.145076 15 6 0 1.346156 1.139943 -0.223418 16 6 0 0.080491 0.763820 -0.950953 17 6 0 0.079885 -0.763159 -0.951506 18 6 0 1.345058 -1.140593 -0.223726 19 8 0 2.007412 -0.000704 0.260878 20 1 0 -0.036565 1.261043 -1.934586 21 1 0 -0.036950 -1.259550 -1.935597 22 8 0 1.824810 -2.215368 0.101906 23 8 0 1.827055 2.214192 0.102266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520758 0.000000 3 C 2.507763 1.522556 0.000000 4 C 2.611344 2.507657 1.520750 0.000000 5 C 2.388139 2.891776 2.512223 1.478566 0.000000 6 C 1.478547 2.512297 2.891699 2.388173 1.346878 7 H 1.111399 2.197189 3.491012 3.722515 3.363704 8 H 2.153695 1.124273 2.176364 3.254654 3.867413 9 H 3.255146 2.176385 1.124270 2.153723 3.447587 10 H 3.722516 3.490938 2.197191 1.111401 2.191892 11 H 3.427156 3.958824 3.426374 2.236674 1.095701 12 H 2.236652 3.426470 3.958710 3.427201 2.162966 13 H 2.185980 1.120014 2.181063 3.284327 3.408392 14 H 3.284059 2.181079 1.120014 2.185991 2.918120 15 C 2.620041 2.923385 3.467370 3.580952 4.176527 16 C 1.747775 2.634073 3.043806 2.653727 2.870687 17 C 2.653645 3.043194 2.633937 1.747696 2.487040 18 C 3.580164 3.465828 2.923004 2.620239 3.791050 19 O 3.522132 3.344455 3.345317 3.522879 4.545339 20 H 2.318212 3.551072 4.055654 3.457512 3.296086 21 H 3.457958 4.055367 3.550878 2.318079 2.733912 22 O 4.679091 4.334222 3.470815 3.214263 4.554967 23 O 3.214348 3.472054 4.336443 4.680153 5.168552 6 7 8 9 10 6 C 0.000000 7 H 2.191904 0.000000 8 H 3.447551 2.513393 0.000000 9 H 3.867615 4.164493 2.280783 0.000000 10 H 3.363714 4.833493 4.163993 2.513243 0.000000 11 H 2.162958 4.325307 4.953711 4.318630 2.495493 12 H 1.095701 2.495512 4.318695 4.953898 4.325323 13 H 2.918524 2.544760 1.801709 2.914125 4.194908 14 H 3.407793 4.194567 2.914455 1.801702 2.544984 15 C 3.790836 2.901322 2.452802 3.350597 4.409871 16 C 2.486872 2.329268 2.782080 3.350769 3.578578 17 C 2.870952 3.578520 3.349435 2.782262 2.329216 18 C 4.176401 4.408898 3.347924 2.452761 2.902028 19 O 4.545081 4.062991 2.801722 2.803673 4.064223 20 H 2.733268 2.567509 3.739947 4.443023 4.332633 21 H 3.297076 4.333201 4.441875 3.739739 2.567041 22 O 5.168342 5.559894 4.195617 2.740566 3.084008 23 O 4.554758 3.083387 2.742126 4.199105 5.561155 11 12 13 14 15 11 H 0.000000 12 H 2.582153 0.000000 13 H 4.376285 3.634540 0.000000 14 H 3.634129 4.375545 2.300500 0.000000 15 C 5.157314 4.550459 3.942319 4.560157 0.000000 16 C 3.785089 3.222533 3.646521 4.100137 1.507542 17 C 3.222778 3.785486 4.099765 3.646429 2.399032 18 C 4.550986 5.157292 4.558651 3.942297 2.280536 19 O 5.467096 5.466689 4.405313 4.406442 1.404591 20 H 4.032329 3.123156 4.449191 5.058922 2.203334 21 H 3.123897 4.033643 5.059028 4.449035 3.256087 22 O 5.177490 6.183877 5.354716 4.300211 3.404858 23 O 6.183877 5.176742 4.300951 5.356996 1.221206 16 17 18 19 20 16 C 0.000000 17 C 1.526980 0.000000 18 C 2.398912 1.507576 0.000000 19 O 2.401261 2.401369 1.404600 0.000000 20 H 1.108362 2.253309 3.256345 3.254214 0.000000 21 H 2.253296 1.108372 2.203315 3.254014 2.520593 22 O 3.609255 2.502669 1.221204 2.227859 4.438181 23 O 2.502665 3.609385 3.404875 2.227880 2.920675 21 22 23 21 H 0.000000 22 O 2.920814 0.000000 23 O 4.437824 4.429561 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550792 0.9099823 0.6870363 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0603322505 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122384001382 A.U. after 12 cycles Convg = 0.5743D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.90D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.11D-04 Max=9.94D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.79D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.81D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.44D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 46 RMS=1.02D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 5 RMS=1.22D-07 Max=8.94D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043620382 -0.014467875 -0.030719759 2 6 0.001707576 -0.000080039 -0.006736875 3 6 0.001709448 0.000098298 -0.006738782 4 6 0.043654695 0.014466880 -0.030684388 5 6 -0.000675705 0.001340358 -0.001378121 6 6 -0.000685869 -0.001344645 -0.001382680 7 1 0.001205404 -0.000862028 -0.001007082 8 1 -0.000603441 0.000053405 0.001239953 9 1 -0.000604386 -0.000053351 0.001239281 10 1 0.001208338 0.000862530 -0.001005392 11 1 -0.001965369 -0.000840311 0.003485567 12 1 -0.001964714 0.000835690 0.003485640 13 1 -0.001370678 0.000476037 -0.002693803 14 1 -0.001370399 -0.000469484 -0.002695732 15 6 -0.006934890 0.000123539 0.005886540 16 6 -0.037157636 0.009858995 0.039095343 17 6 -0.037169304 -0.009855187 0.039058757 18 6 -0.006941811 -0.000129070 0.005885482 19 8 -0.001052131 -0.000005270 -0.010662525 20 1 0.000364564 -0.002023662 0.001033390 21 1 0.000367847 0.002025749 0.001033300 22 8 0.002334093 0.002057021 -0.002869208 23 8 0.002323986 -0.002067582 -0.002868906 ------------------------------------------------------------------- Cartesian Forces: Max 0.043654695 RMS 0.013522456 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 -1.240464 1.301016 0.025917 2 6 0 -1.028466 0.760422 1.435484 3 6 0 -1.029749 -0.762059 1.434469 4 6 0 -1.241999 -1.300242 0.024027 5 6 0 -2.390048 -0.671398 -0.674050 6 6 0 -2.389309 0.674588 -0.672978 7 1 0 -1.243055 2.413593 0.007104 8 1 0 -0.037925 1.138805 1.808607 9 1 0 -0.040040 -1.142641 1.807555 10 1 0 -1.245943 -2.412786 0.003503 11 1 0 -3.093694 -1.292309 -1.238847 12 1 0 -3.092274 1.297185 -1.236768 13 1 0 -1.809868 1.151590 2.135364 14 1 0 -1.812157 -1.152866 2.133424 15 6 0 1.343602 1.139990 -0.221202 16 6 0 0.067598 0.767152 -0.937153 17 6 0 0.066988 -0.766490 -0.937720 18 6 0 1.342501 -1.140642 -0.221510 19 8 0 2.007147 -0.000705 0.257948 20 1 0 -0.035399 1.252631 -1.930160 21 1 0 -0.035770 -1.251128 -1.931172 22 8 0 1.825445 -2.214810 0.101099 23 8 0 1.827687 2.213630 0.101460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524488 0.000000 3 C 2.506930 1.522483 0.000000 4 C 2.601259 2.506820 1.524479 0.000000 5 C 2.387868 2.890354 2.510873 1.483500 0.000000 6 C 1.483480 2.510951 2.890276 2.387905 1.345987 7 H 1.112738 2.195289 3.488214 3.713873 3.361060 8 H 2.156477 1.124084 2.176460 3.253224 3.869483 9 H 3.253722 2.176482 1.124081 2.156506 3.450068 10 H 3.713874 3.488140 2.195291 1.112740 2.191001 11 H 3.429202 3.953596 3.418721 2.241358 1.095283 12 H 2.241337 3.418823 3.953480 3.429249 2.164507 13 H 2.190049 1.119568 2.182176 3.285072 3.398926 14 H 3.284807 2.182192 1.119568 2.190058 2.906489 15 C 2.600844 2.918113 3.462922 3.563734 4.174486 16 C 1.709837 2.613582 3.027746 2.629264 2.859838 17 C 2.629184 3.027141 2.613452 1.709765 2.472972 18 C 3.562951 3.461381 2.917732 2.601039 3.789051 19 O 3.506465 3.343779 3.344637 3.507202 4.544642 20 H 2.297991 3.543447 4.045792 3.433932 3.289996 21 H 3.434375 4.045511 3.543264 2.297869 2.731130 22 O 4.665456 4.333290 3.469941 3.201810 4.555585 23 O 3.201893 3.471174 4.335502 4.666505 5.168568 6 7 8 9 10 6 C 0.000000 7 H 2.191014 0.000000 8 H 3.450038 2.514525 0.000000 9 H 3.869681 4.163612 2.281447 0.000000 10 H 3.361070 4.826381 4.163112 2.514374 0.000000 11 H 2.164498 4.325617 4.953283 4.315990 2.492606 12 H 1.095283 2.492628 4.316067 4.953462 4.325632 13 H 2.906900 2.538389 1.801865 2.916032 4.191374 14 H 3.398321 4.191031 2.916361 1.801858 2.538614 15 C 3.788842 2.892228 2.455349 3.352719 4.402096 16 C 2.472802 2.306556 2.772807 3.345493 3.566823 17 C 2.860103 3.566767 3.344169 2.772991 2.306508 18 C 4.174361 4.401130 3.350049 2.455306 2.892927 19 O 4.544389 4.056547 2.808086 2.810031 4.057767 20 H 2.730482 2.561104 3.740500 4.439354 4.317378 21 H 3.290985 4.317943 4.438212 3.740303 2.560651 22 O 5.168363 5.553975 4.199341 2.746193 3.079309 23 O 4.555377 3.078693 2.747747 4.202823 5.555225 11 12 13 14 15 11 H 0.000000 12 H 2.589495 0.000000 13 H 4.359604 3.610683 0.000000 14 H 3.610262 4.358858 2.304458 0.000000 15 C 5.161518 4.553359 3.936738 4.556343 0.000000 16 C 3.784991 3.217995 3.621192 4.080244 1.509894 17 C 3.218240 3.785382 4.079885 3.621105 2.403707 18 C 4.553877 5.161490 4.554845 3.936716 2.280632 19 O 5.470577 5.470173 4.407049 4.408171 1.403945 20 H 4.038292 3.134847 4.437052 5.045394 2.198833 21 H 3.135587 4.039593 5.045512 4.436907 3.247170 22 O 5.181157 6.189342 5.355967 4.300026 3.404516 23 O 6.189347 5.180419 4.300756 5.358231 1.221128 16 17 18 19 20 16 C 0.000000 17 C 1.533642 0.000000 18 C 2.403581 1.509928 0.000000 19 O 2.404106 2.404219 1.403955 0.000000 20 H 1.110117 2.252170 3.247437 3.245098 0.000000 21 H 2.252158 1.110126 2.198814 3.244891 2.503760 22 O 3.613875 2.503787 1.221126 2.227078 4.428532 23 O 2.503784 3.614011 3.404535 2.227100 2.919261 21 22 23 21 H 0.000000 22 O 2.919405 0.000000 23 O 4.428162 4.428441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594236 0.9132437 0.6882153 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5235323537 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.131024967273 A.U. after 12 cycles Convg = 0.5343D-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 0.040514699 -0.013425248 -0.029016918 2 6 0.001782094 -0.000089757 -0.007310836 3 6 0.001784161 0.000109178 -0.007312430 4 6 0.040544866 0.013424371 -0.028981794 5 6 -0.000214743 0.001038134 -0.000896612 6 6 -0.000225093 -0.001044171 -0.000900434 7 1 0.001250561 -0.000821985 -0.001046643 8 1 -0.000646207 0.000096158 0.001213689 9 1 -0.000647175 -0.000095917 0.001212890 10 1 0.001253562 0.000822430 -0.001044989 11 1 -0.001855617 -0.000825736 0.003527227 12 1 -0.001855191 0.000820864 0.003527420 13 1 -0.001394590 0.000445846 -0.002788068 14 1 -0.001394155 -0.000439065 -0.002789856 15 6 -0.007310312 0.000127226 0.006468693 16 6 -0.034248528 0.008620655 0.037412515 17 6 -0.034255445 -0.008615511 0.037375800 18 6 -0.007317034 -0.000132878 0.006467082 19 8 -0.000928763 -0.000005615 -0.011130427 20 1 0.000200076 -0.001970006 0.001136976 21 1 0.000203114 0.001972182 0.001136775 22 8 0.002384894 0.002092929 -0.003129955 23 8 0.002374825 -0.002104086 -0.003130105 ------------------------------------------------------------------- Cartesian Forces: Max 0.040544866 RMS 0.012720803 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 = 3.18388 # 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 -1.225573 1.296105 0.015162 2 6 0 -1.027781 0.760385 1.432565 3 6 0 -1.029062 -0.762014 1.431548 4 6 0 -1.227098 -1.295331 0.013285 5 6 0 -2.390046 -0.671029 -0.674288 6 6 0 -2.389312 0.674217 -0.673218 7 1 0 -1.237276 2.410048 0.002239 8 1 0 -0.040935 1.139363 1.814106 9 1 0 -0.043054 -1.143198 1.813050 10 1 0 -1.240150 -2.409240 -0.001354 11 1 0 -3.102151 -1.296188 -1.222749 12 1 0 -3.100730 1.301041 -1.220668 13 1 0 -1.816386 1.153560 2.122513 14 1 0 -1.818673 -1.154804 2.120565 15 6 0 1.340735 1.140045 -0.218598 16 6 0 0.055085 0.770207 -0.923157 17 6 0 0.054473 -0.769543 -0.923738 18 6 0 1.339632 -1.140699 -0.218907 19 8 0 2.006908 -0.000707 0.254670 20 1 0 -0.034771 1.243873 -1.925061 21 1 0 -0.035129 -1.242360 -1.926074 22 8 0 1.826145 -2.214205 0.100158 23 8 0 1.828384 2.213022 0.100519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528119 0.000000 3 C 2.506117 1.522400 0.000000 4 C 2.591438 2.506003 1.528109 0.000000 5 C 2.387668 2.888519 2.509004 1.488274 0.000000 6 C 1.488254 2.509085 2.888439 2.387708 1.345247 7 H 1.114079 2.193424 3.485435 3.705410 3.358513 8 H 2.159661 1.123861 2.176690 3.252333 3.871427 9 H 3.252837 2.176714 1.123858 2.159689 3.452270 10 H 3.705411 3.485361 2.193426 1.114081 2.190086 11 H 3.431319 3.947555 3.410034 2.245797 1.094863 12 H 2.245777 3.410142 3.947437 3.431368 2.166256 13 H 2.193241 1.119158 2.183285 3.285296 3.388260 14 H 3.285034 2.183302 1.119157 2.193249 2.893391 15 C 2.581654 2.912104 3.457854 3.546631 4.172095 16 C 1.672452 2.592705 3.011265 2.605257 2.849169 17 C 2.605178 3.010667 2.592582 1.672390 2.459188 18 C 3.545854 3.456317 2.911721 2.581846 3.786616 19 O 3.491135 3.343058 3.343912 3.491864 4.543733 20 H 2.277104 3.534611 4.034727 3.409749 3.283078 21 H 3.410185 4.034452 3.534440 2.276996 2.727457 22 O 4.652149 4.332250 3.468957 3.189697 4.556032 23 O 3.189777 3.470184 4.334453 4.653184 5.168485 6 7 8 9 10 6 C 0.000000 7 H 2.190100 0.000000 8 H 3.452247 2.515698 0.000000 9 H 3.871621 4.163023 2.282561 0.000000 10 H 3.358524 4.819290 4.162522 2.515544 0.000000 11 H 2.166246 4.326031 4.952316 4.312488 2.489526 12 H 1.094863 2.489550 4.312579 4.952487 4.326046 13 H 2.893808 2.531737 1.802095 2.918145 4.187648 14 H 3.387650 4.187303 2.918471 1.802088 2.531963 15 C 3.786413 2.882329 2.457823 3.354946 4.393812 16 C 2.459015 2.283777 2.763712 3.340296 3.554748 17 C 2.849436 3.554694 3.338983 2.763899 2.283736 18 C 4.171971 4.392855 3.352281 2.457779 2.883019 19 O 4.543484 4.049715 2.815184 2.817123 4.050922 20 H 2.726807 2.553521 3.740632 4.435273 4.301026 21 H 3.284067 4.301586 4.434138 3.740447 2.553083 22 O 5.168285 5.547780 4.203572 2.752265 3.074167 23 O 4.555825 3.073556 2.753811 4.207048 5.549017 11 12 13 14 15 11 H 0.000000 12 H 2.597230 0.000000 13 H 4.341109 3.584431 0.000000 14 H 3.584000 4.340356 2.308366 0.000000 15 C 5.165538 4.555950 3.930445 4.551909 0.000000 16 C 3.785219 3.213948 3.595201 4.059665 1.511979 17 C 3.214193 3.785603 4.059320 3.595120 2.407949 18 C 4.556458 5.165505 4.550420 3.930422 2.280745 19 O 5.473895 5.473494 4.408940 4.410054 1.403240 20 H 4.044004 3.146353 4.423252 5.030214 2.194268 21 H 3.147092 4.045293 5.030345 4.423120 3.237952 22 O 5.184683 6.194807 5.357219 4.299892 3.404148 23 O 6.194818 5.183957 4.300613 5.359465 1.221031 16 17 18 19 20 16 C 0.000000 17 C 1.539750 0.000000 18 C 2.407819 1.512011 0.000000 19 O 2.406491 2.406607 1.403252 0.000000 20 H 1.111865 2.250434 3.238230 3.235531 0.000000 21 H 2.250424 1.111874 2.194248 3.235315 2.486234 22 O 3.618086 2.504842 1.221029 2.226236 4.418464 23 O 2.504839 3.618226 3.404168 2.226259 2.917802 21 22 23 21 H 0.000000 22 O 2.917951 0.000000 23 O 4.418080 4.427229 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639736 0.9165970 0.6893912 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0095851336 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138998103537 A.U. after 12 cycles Convg = 0.4423D-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=1.41D-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 0.035543645 -0.011586899 -0.025948595 2 6 0.001719684 -0.000084039 -0.007661901 3 6 0.001721883 0.000104427 -0.007663133 4 6 0.035568736 0.011586305 -0.025915912 5 6 0.000148733 0.000761831 -0.000384686 6 6 0.000138508 -0.000769570 -0.000387787 7 1 0.001244440 -0.000727328 -0.001055077 8 1 -0.000681668 0.000137499 0.001154568 9 1 -0.000682622 -0.000137025 0.001153663 10 1 0.001247408 0.000727722 -0.001053537 11 1 -0.001714966 -0.000783897 0.003499165 12 1 -0.001714757 0.000778870 0.003499448 13 1 -0.001387210 0.000391330 -0.002800081 14 1 -0.001386606 -0.000384477 -0.002801645 15 6 -0.007431598 0.000148508 0.006925579 16 6 -0.029586239 0.006966690 0.034134038 17 6 -0.029588173 -0.006960314 0.034099040 18 6 -0.007437874 -0.000154300 0.006923293 19 8 -0.000724928 -0.000005946 -0.011383184 20 1 0.000090827 -0.001867240 0.001158866 21 1 0.000093615 0.001869509 0.001158550 22 8 0.002414480 0.002055068 -0.003325061 23 8 0.002404683 -0.002066721 -0.003325610 ------------------------------------------------------------------- Cartesian Forces: Max 0.035568736 RMS 0.011352356 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 = 3.44920 # 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 -1.211112 1.291467 0.004483 2 6 0 -1.027063 0.760349 1.429113 3 6 0 -1.028343 -0.761969 1.428096 4 6 0 -1.212627 -1.290693 0.002620 5 6 0 -2.389908 -0.670724 -0.674319 6 6 0 -2.389178 0.673909 -0.673250 7 1 0 -1.230841 2.406643 -0.003290 8 1 0 -0.044539 1.140222 1.820011 9 1 0 -0.046664 -1.144054 1.818951 10 1 0 -1.233700 -2.405832 -0.006875 11 1 0 -3.111090 -1.300362 -1.204671 12 1 0 -3.109668 1.305189 -1.202588 13 1 0 -1.823761 1.155458 2.107994 14 1 0 -1.826044 -1.156666 2.106039 15 6 0 1.337462 1.140123 -0.215437 16 6 0 0.043183 0.772890 -0.908923 17 6 0 0.042571 -0.772222 -0.909518 18 6 0 1.336356 -1.140780 -0.215747 19 8 0 2.006727 -0.000709 0.250865 20 1 0 -0.034454 1.234526 -1.919334 21 1 0 -0.034798 -1.233001 -1.920350 22 8 0 1.826957 -2.213542 0.099027 23 8 0 1.829193 2.212355 0.099388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531512 0.000000 3 C 2.505330 1.522319 0.000000 4 C 2.582161 2.505213 1.531500 0.000000 5 C 2.387578 2.886130 2.506459 1.492849 0.000000 6 C 1.492830 2.506543 2.886048 2.387621 1.344634 7 H 1.115378 2.191709 3.482811 3.697386 3.356175 8 H 2.163310 1.123592 2.177108 3.252182 3.873237 9 H 3.252690 2.177133 1.123588 2.163338 3.454161 10 H 3.697386 3.482739 2.191712 1.115379 2.189269 11 H 3.433591 3.940370 3.399877 2.249846 1.094449 12 H 2.249827 3.399992 3.940248 3.433641 2.168261 13 H 2.195130 1.118802 2.184371 3.284774 3.375904 14 H 3.284514 2.184387 1.118802 2.195135 2.878276 15 C 2.562518 2.905125 3.451983 3.529783 4.169296 16 C 1.635998 2.571380 2.994264 2.581926 2.838837 17 C 2.581847 2.993675 2.571265 1.635949 2.445931 18 C 3.529011 3.450450 2.904741 2.562708 3.783687 19 O 3.476336 3.342359 3.343209 3.477057 4.542608 20 H 2.255846 3.524516 4.022325 3.385074 3.275394 21 H 3.385504 4.022056 3.524358 2.255753 2.723104 22 O 4.639385 4.331118 3.467885 3.178052 4.556348 23 O 3.178128 3.469105 4.333311 4.640407 5.168325 6 7 8 9 10 6 C 0.000000 7 H 2.189283 0.000000 8 H 3.454147 2.517054 0.000000 9 H 3.873426 4.162966 2.284277 0.000000 10 H 3.356187 4.812478 4.162466 2.516899 0.000000 11 H 2.168250 4.326723 4.950645 4.307833 2.486237 12 H 1.094449 2.486264 4.307938 4.950806 4.326738 13 H 2.878698 2.524785 1.802442 2.920509 4.183734 14 H 3.375288 4.183385 2.920834 1.802435 2.525014 15 C 3.783490 2.871456 2.460279 3.357380 4.384994 16 C 2.445755 2.261074 2.754942 3.335272 3.542371 17 C 2.839106 3.542318 3.333971 2.755134 2.261042 18 C 4.169174 4.384045 3.354721 2.460234 2.872137 19 O 4.542365 4.042498 2.823409 2.825340 4.043688 20 H 2.722451 2.544882 3.740548 4.430865 4.283444 21 H 3.276380 4.283999 4.429739 3.740377 2.544462 22 O 5.168131 5.541363 4.208565 2.759057 3.068519 23 O 4.556143 3.067915 2.760595 4.212032 5.542586 11 12 13 14 15 11 H 0.000000 12 H 2.605552 0.000000 13 H 4.319955 3.554705 0.000000 14 H 3.554264 4.319193 2.312126 0.000000 15 C 5.169542 4.558363 3.923251 4.546676 0.000000 16 C 3.786195 3.210927 3.568421 4.038216 1.513585 17 C 3.211172 3.786574 4.037887 3.568348 2.411546 18 C 4.558861 5.169502 4.545198 3.923228 2.280903 19 O 5.477201 5.476805 4.411155 4.412261 1.402445 20 H 4.049949 3.158426 4.407635 5.013105 2.189596 21 H 3.159162 4.051224 5.013250 4.407516 3.228241 22 O 5.188240 6.200478 5.358531 4.299942 3.403757 23 O 6.200495 5.187527 4.300652 5.360757 1.220899 16 17 18 19 20 16 C 0.000000 17 C 1.545113 0.000000 18 C 2.411415 1.513615 0.000000 19 O 2.408126 2.408242 1.402457 0.000000 20 H 1.113583 2.247821 3.228530 3.225212 0.000000 21 H 2.247813 1.113590 2.189575 3.224987 2.467527 22 O 3.621683 2.505713 1.220897 2.225309 4.407698 23 O 2.505710 3.621824 3.403779 2.225335 2.916259 21 22 23 21 H 0.000000 22 O 2.916415 0.000000 23 O 4.407298 4.425897 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687821 0.9200488 0.6905439 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5205926259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145925950892 A.U. after 12 cycles Convg = 0.4303D-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=1.32D-09 Max=7.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028525393 -0.008876451 -0.021405210 2 6 0.001455907 -0.000052054 -0.007695643 3 6 0.001458207 0.000073123 -0.007696560 4 6 0.028545294 0.008876726 -0.021378044 5 6 0.000365199 0.000499685 0.000173985 6 6 0.000355470 -0.000509031 0.000171634 7 1 0.001168632 -0.000568747 -0.001020922 8 1 -0.000706017 0.000174697 0.001051935 9 1 -0.000706908 -0.000173930 0.001050971 10 1 0.001171467 0.000569119 -0.001019600 11 1 -0.001536961 -0.000699137 0.003370606 12 1 -0.001536975 0.000694095 0.003370932 13 1 -0.001335525 0.000303196 -0.002693246 14 1 -0.001334739 -0.000296511 -0.002694500 15 6 -0.007182225 0.000193467 0.007196880 16 6 -0.023050336 0.004879282 0.029017892 17 6 -0.023047904 -0.004872110 0.028987301 18 6 -0.007187791 -0.000199446 0.007193862 19 8 -0.000369303 -0.000006285 -0.011313138 20 1 0.000049471 -0.001695057 0.001083189 21 1 0.000051979 0.001697396 0.001082790 22 8 0.002428429 0.001905196 -0.003417138 23 8 0.002419236 -0.001917222 -0.003417976 ------------------------------------------------------------------- Cartesian Forces: Max 0.029017892 RMS 0.009370140 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 -1.197409 1.287387 -0.006011 2 6 0 -1.026389 0.760331 1.424866 3 6 0 -1.027669 -0.761939 1.423848 4 6 0 -1.198913 -1.286612 -0.007862 5 6 0 -2.389665 -0.670481 -0.674015 6 6 0 -2.388940 0.673659 -0.672947 7 1 0 -1.223566 2.403642 -0.009826 8 1 0 -0.049144 1.141540 1.826576 9 1 0 -0.051274 -1.145366 1.825510 10 1 0 -1.226407 -2.402828 -0.013404 11 1 0 -3.121125 -1.304931 -1.183337 12 1 0 -3.119703 1.309726 -1.181251 13 1 0 -1.832548 1.157126 2.091047 14 1 0 -1.834826 -1.158291 2.089085 15 6 0 1.333628 1.140253 -0.211381 16 6 0 0.032357 0.775005 -0.894428 17 6 0 0.031748 -0.774333 -0.895039 18 6 0 1.332519 -1.140914 -0.211694 19 8 0 2.006709 -0.000712 0.246207 20 1 0 -0.034053 1.224244 -1.913018 21 1 0 -0.034380 -1.222703 -1.914038 22 8 0 1.827987 -2.212809 0.097598 23 8 0 1.830220 2.211616 0.097958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534420 0.000000 3 C 2.504605 1.522271 0.000000 4 C 2.574000 2.504486 1.534406 0.000000 5 C 2.387666 2.882888 2.502885 1.497087 0.000000 6 C 1.497068 2.502973 2.882803 2.387712 1.344141 7 H 1.116568 2.190363 3.480618 3.690337 3.354275 8 H 2.167524 1.123255 2.177828 3.253161 3.874844 9 H 3.253672 2.177854 1.123252 2.167551 3.455606 10 H 3.690337 3.480547 2.190367 1.116568 2.188745 11 H 3.436116 3.931405 3.387449 2.253214 1.094061 12 H 2.253198 3.387571 3.931278 3.436168 2.170590 13 H 2.195000 1.118542 2.185359 3.283103 3.360966 14 H 3.282845 2.185376 1.118542 2.195002 2.860162 15 C 2.543614 2.896779 3.445001 3.513526 4.166017 16 C 1.601294 2.549565 2.976618 2.559744 2.829169 17 C 2.559665 2.976038 2.549461 1.601262 2.433696 18 C 3.512760 3.443473 2.896395 2.543802 3.780172 19 O 3.462540 3.341872 3.342717 3.463251 4.541311 20 H 2.234739 3.513035 4.008351 3.360197 3.267112 21 H 3.360618 4.008090 3.512892 2.234665 2.718450 22 O 4.627648 4.329973 3.466804 3.167189 4.556616 23 O 3.167261 3.468015 4.332152 4.628655 5.168158 6 7 8 9 10 6 C 0.000000 7 H 2.188759 0.000000 8 H 3.455601 2.518837 0.000000 9 H 3.875025 4.163914 2.286908 0.000000 10 H 3.354289 4.806472 4.163415 2.518681 0.000000 11 H 2.170579 4.327975 4.947915 4.301465 2.482756 12 H 1.094060 2.482785 4.301586 4.948064 4.327990 13 H 2.860590 2.517604 1.802975 2.923169 4.179641 14 H 3.360343 4.179286 2.923490 1.802968 2.517837 15 C 3.779982 2.859373 2.462789 3.360199 4.375660 16 C 2.433517 2.238822 2.746790 3.330597 3.529775 17 C 2.829441 3.529722 3.329310 2.746987 2.238801 18 C 4.165896 4.374723 3.357549 2.462742 2.860043 19 O 4.541074 4.034990 2.833521 2.835441 4.036161 20 H 2.717796 2.535362 3.740540 4.426278 4.264493 21 H 3.268095 4.265040 4.425162 3.740385 2.534962 22 O 5.167970 5.534901 4.214812 2.767080 3.062311 23 O 4.556415 3.061715 2.768608 4.218268 5.536106 11 12 13 14 15 11 H 0.000000 12 H 2.614658 0.000000 13 H 4.294618 3.519657 0.000000 14 H 3.519206 4.293846 2.315419 0.000000 15 C 5.173823 4.560869 3.914861 4.540325 0.000000 16 C 3.788674 3.209934 3.540755 4.015638 1.514353 17 C 3.210180 3.789045 4.015326 3.540694 2.414109 18 C 4.561352 5.173776 4.538860 3.914838 2.281168 19 O 5.480808 5.480418 4.414060 4.415153 1.401509 20 H 4.056991 3.172386 4.389947 4.993605 2.184759 21 H 3.173118 4.058250 4.993766 4.389845 3.217771 22 O 5.192181 6.206717 5.360020 4.300491 3.403364 23 O 6.206741 5.191485 4.301189 5.362221 1.220702 16 17 18 19 20 16 C 0.000000 17 C 1.549338 0.000000 18 C 2.413978 1.514380 0.000000 19 O 2.408495 2.408610 1.401523 0.000000 20 H 1.115237 2.243864 3.218074 3.213639 0.000000 21 H 2.243857 1.115243 2.184738 3.213404 2.446948 22 O 3.624283 2.506195 1.220700 2.224275 4.395805 23 O 2.506191 3.624422 3.403388 2.224303 2.914523 21 22 23 21 H 0.000000 22 O 2.914687 0.000000 23 O 4.395385 4.424426 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739316 0.9235887 0.6916208 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0569551248 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.151428497999 A.U. after 12 cycles Convg = 0.3971D-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=7.37D-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 0.019595647 -0.005362098 -0.015508550 2 6 0.000889125 0.000021233 -0.007258664 3 6 0.000891574 0.000000094 -0.007259469 4 6 0.019611288 0.005364251 -0.015490499 5 6 0.000349137 0.000241261 0.000797097 6 6 0.000340333 -0.000252008 0.000795583 7 1 0.000995483 -0.000345445 -0.000926371 8 1 -0.000711921 0.000201450 0.000887883 9 1 -0.000712676 -0.000200317 0.000886945 10 1 0.000998101 0.000345869 -0.000925396 11 1 -0.001307123 -0.000544670 0.003088726 12 1 -0.001307394 0.000539822 0.003089003 13 1 -0.001215617 0.000170302 -0.002409455 14 1 -0.001214657 -0.000164173 -0.002410334 15 6 -0.006372795 0.000265387 0.007162567 16 6 -0.014881272 0.002495586 0.021975395 17 6 -0.014876123 -0.002488333 0.021952421 18 6 -0.006377375 -0.000271673 0.007158847 19 8 0.000259933 -0.000006638 -0.010724444 20 1 0.000091311 -0.001422973 0.000897102 21 1 0.000093456 0.001425287 0.000896705 22 8 0.002434813 0.001577924 -0.003337081 23 8 0.002426753 -0.001590140 -0.003338009 ------------------------------------------------------------------- Cartesian Forces: Max 0.021975395 RMS 0.006834874 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 = 3.97956 # 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 -1.185334 1.284542 -0.016065 2 6 0 -1.026064 0.760382 1.419321 3 6 0 -1.027340 -0.761972 1.418303 4 6 0 -1.186827 -1.283765 -0.017906 5 6 0 -2.389453 -0.670317 -0.673006 6 6 0 -2.388735 0.673486 -0.671939 7 1 0 -1.215351 2.401678 -0.017977 8 1 0 -0.055621 1.143648 1.834125 9 1 0 -0.057758 -1.147461 1.833050 10 1 0 -1.218167 -2.400859 -0.021548 11 1 0 -3.133481 -1.309839 -1.156477 12 1 0 -3.132063 1.314591 -1.154388 13 1 0 -1.843792 1.158049 2.070585 14 1 0 -1.846059 -1.159160 2.068615 15 6 0 1.329060 1.140504 -0.205732 16 6 0 0.023661 0.776169 -0.879862 17 6 0 0.023057 -0.775491 -0.880488 18 6 0 1.327948 -1.141170 -0.206047 19 8 0 2.007228 -0.000716 0.240061 20 1 0 -0.032580 1.212676 -1.906247 21 1 0 -0.032889 -1.211113 -1.907271 22 8 0 1.829498 -2.212040 0.095662 23 8 0 1.831726 2.210841 0.096022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536374 0.000000 3 C 2.504116 1.522355 0.000000 4 C 2.568308 2.503997 1.536359 0.000000 5 C 2.388084 2.878117 2.497463 1.500594 0.000000 6 C 1.500577 2.497557 2.878028 2.388131 1.343803 7 H 1.117541 2.189864 3.479501 3.685553 3.353316 8 H 2.172397 1.122815 2.179113 3.256067 3.875944 9 H 3.256577 2.179140 1.122812 2.172421 3.456123 10 H 3.685552 3.479433 2.189871 1.117540 2.188855 11 H 3.438987 3.919408 3.371273 2.255324 1.093760 12 H 2.255313 3.371403 3.919274 3.439039 2.173260 13 H 2.191729 1.118465 2.185988 3.279611 3.341849 14 H 3.279349 2.186005 1.118465 2.191730 2.837381 15 C 2.525648 2.886503 3.436500 3.498864 4.162302 16 C 1.570432 2.527531 2.958385 2.539996 2.821034 17 C 2.539916 2.957817 2.527440 1.570417 2.423698 18 C 3.498108 3.434981 2.886120 2.525832 3.776086 19 O 3.451078 3.342272 3.343108 3.451775 4.540139 20 H 2.215128 3.500140 3.992670 3.336216 3.259048 21 H 3.336627 3.992418 3.500015 2.215074 2.714639 22 O 4.618201 4.329157 3.466064 3.157976 4.557116 23 O 3.158044 3.467263 4.331317 4.619189 5.168251 6 7 8 9 10 6 C 0.000000 7 H 2.188868 0.000000 8 H 3.456129 2.521487 0.000000 9 H 3.876115 4.166858 2.291109 0.000000 10 H 3.353332 4.802539 4.166361 2.521327 0.000000 11 H 2.173247 4.330215 4.943331 4.292285 2.479278 12 H 1.093760 2.479309 4.292427 4.943464 4.330231 13 H 2.837816 2.510705 1.803794 2.926040 4.175435 14 H 3.341215 4.175072 2.926359 1.803787 2.510945 15 C 3.775904 2.846021 2.465435 3.363730 4.366182 16 C 2.423516 2.218169 2.739900 3.326691 3.517435 17 C 2.821306 3.517383 3.325418 2.740106 2.218160 18 C 4.162182 4.365262 3.361095 2.465388 2.846675 19 O 4.539910 4.027790 2.847096 2.849001 4.028933 20 H 2.713984 2.525517 3.741080 4.421902 4.244449 21 H 3.260026 4.244986 4.420799 3.740945 2.525140 22 O 5.168071 5.529052 4.223336 2.777334 3.055757 23 O 4.556919 3.055174 2.778846 4.226773 5.530230 11 12 13 14 15 11 H 0.000000 12 H 2.624431 0.000000 13 H 4.262358 3.476291 0.000000 14 H 3.475828 4.261572 2.317211 0.000000 15 C 5.179032 4.564195 3.904986 4.532383 0.000000 16 C 3.794140 3.213076 3.512598 3.991850 1.513690 17 C 3.213321 3.794502 3.991557 3.512549 2.414949 18 C 4.564660 5.178978 4.530937 3.904963 2.281674 19 O 5.485528 5.485147 4.418586 4.419663 1.400366 20 H 4.067041 3.190999 4.370202 4.971302 2.179685 21 H 3.191725 4.068279 4.971482 4.370121 3.206282 22 O 5.197402 6.214245 5.361985 4.302420 3.403062 23 O 6.214276 5.196729 4.303104 5.364153 1.220389 16 17 18 19 20 16 C 0.000000 17 C 1.551661 0.000000 18 C 2.414825 1.513715 0.000000 19 O 2.406723 2.406832 1.400382 0.000000 20 H 1.116767 2.237876 3.206603 3.199965 0.000000 21 H 2.237869 1.116772 2.179664 3.199715 2.423789 22 O 3.625202 2.505947 1.220387 2.223150 4.382197 23 O 2.505939 3.625332 3.403089 2.223180 2.912224 21 22 23 21 H 0.000000 22 O 2.912401 0.000000 23 O 4.381751 4.422882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794888 0.9270803 0.6924487 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6027346415 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.155232548634 A.U. after 12 cycles Convg = 0.4208D-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=1.24D-09 Max=6.13D-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 0.009775736 -0.001538678 -0.008993252 2 6 -0.000121046 0.000144782 -0.006095820 3 6 -0.000118188 -0.000123926 -0.006096952 4 6 0.009788800 0.001543737 -0.008986752 5 6 -0.000052123 -0.000014709 0.001474775 6 6 -0.000059574 0.000003081 0.001474266 7 1 0.000690870 -0.000087876 -0.000746064 8 1 -0.000683542 0.000201098 0.000635369 9 1 -0.000684043 -0.000199522 0.000634617 10 1 0.000693227 0.000088448 -0.000745541 11 1 -0.000993504 -0.000280211 0.002564801 12 1 -0.000994123 0.000275867 0.002564875 13 1 -0.000986169 -0.000008013 -0.001865787 14 1 -0.000985092 0.000012957 -0.001866299 15 6 -0.004699517 0.000352711 0.006560078 16 6 -0.006273917 0.000330849 0.013440097 17 6 -0.006268431 -0.000324140 0.013427016 18 6 -0.004702803 -0.000359434 0.006555860 19 8 0.001351544 -0.000006972 -0.009251845 20 1 0.000222483 -0.001010866 0.000607670 21 1 0.000224104 0.001012917 0.000607409 22 8 0.002440667 0.000976901 -0.002948961 23 8 0.002434643 -0.000988999 -0.002949560 ------------------------------------------------------------------- Cartesian Forces: Max 0.013440097 RMS 0.004093849 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 = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24392 # 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 -1.177196 1.284433 -0.025047 2 6 0 -1.027352 0.760644 1.411892 3 6 0 -1.028624 -0.762205 1.410872 4 6 0 -1.178672 -1.283647 -0.026884 5 6 0 -2.390001 -0.670287 -0.670214 6 6 0 -2.389292 0.673438 -0.669147 7 1 0 -1.207308 2.402129 -0.028359 8 1 0 -0.065642 1.146979 1.842341 9 1 0 -0.067784 -1.150763 1.841256 10 1 0 -1.210086 -2.401299 -0.031924 11 1 0 -3.150208 -1.313937 -1.121782 12 1 0 -3.148802 1.318628 -1.119690 13 1 0 -1.858864 1.156807 2.046791 14 1 0 -1.861114 -1.157849 2.044813 15 6 0 1.324225 1.141006 -0.197396 16 6 0 0.019317 0.775942 -0.866573 17 6 0 0.018719 -0.775255 -0.867212 18 6 0 1.323109 -1.141682 -0.197718 19 8 0 2.009718 -0.000724 0.231560 20 1 0 -0.027296 1.200691 -1.899695 21 1 0 -0.027584 -1.199099 -1.900724 22 8 0 1.832202 -2.211553 0.092951 23 8 0 1.834426 2.210340 0.093311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536750 0.000000 3 C 2.504529 1.522850 0.000000 4 C 2.568081 2.504416 1.536736 0.000000 5 C 2.389156 2.870460 2.488517 1.502465 0.000000 6 C 1.502450 2.488616 2.870361 2.389202 1.343725 7 H 1.118106 2.191159 3.480851 3.685887 3.354173 8 H 2.177518 1.122242 2.181395 3.262021 3.875311 9 H 3.262524 2.181422 1.122239 2.177539 3.454132 10 H 3.685886 3.480788 2.191168 1.118105 2.189981 11 H 3.441966 3.902551 3.349606 2.255366 1.093670 12 H 2.255358 3.349746 3.902405 3.442015 2.175681 13 H 2.184827 1.118684 2.185474 3.273928 3.317001 14 H 3.273653 2.185489 1.118685 2.184830 2.808703 15 C 2.511450 2.874786 3.427045 3.488912 4.159304 16 C 1.548668 2.507419 2.941229 2.526293 2.816903 17 C 2.526217 2.940674 2.507342 1.548663 2.419041 18 C 3.488177 3.425545 2.874406 2.511622 3.772619 19 O 3.445852 3.346140 3.346961 3.446522 4.540819 20 H 2.200815 3.487171 3.976867 3.317381 3.254927 21 H 3.317786 3.976626 3.487065 2.200779 2.715660 22 O 4.614360 4.330197 3.467254 3.152893 4.559048 23 O 3.152964 3.468436 4.332326 4.615317 5.169793 6 7 8 9 10 6 C 0.000000 7 H 2.189993 0.000000 8 H 3.454152 2.525533 0.000000 9 H 3.875466 4.173370 2.297744 0.000000 10 H 3.354190 4.803431 4.172877 2.525371 0.000000 11 H 2.175668 4.333541 4.935249 4.278733 2.476736 12 H 1.093669 2.476767 4.278897 4.935358 4.333557 13 H 2.809149 2.506312 1.804866 2.928325 4.171581 14 H 3.316348 4.171204 2.928643 1.804859 2.506560 15 C 3.772450 2.833313 2.468257 3.368382 4.358674 16 C 2.418859 2.202656 2.735525 3.324473 3.507553 17 C 2.817172 3.507504 3.323218 2.735742 2.202655 18 C 4.159187 4.357785 3.365775 2.468214 2.833937 19 O 4.540601 4.023744 2.866872 2.868750 4.024838 20 H 2.715008 2.517495 3.742617 4.418788 4.226333 21 H 3.255893 4.226860 4.417699 3.742508 2.517143 22 O 5.169621 5.526247 4.235790 2.791378 3.050756 23 O 4.558860 3.050202 2.792866 4.239190 5.527382 11 12 13 14 15 11 H 0.000000 12 H 2.632566 0.000000 13 H 4.220426 3.422971 0.000000 14 H 3.422492 4.219616 2.314658 0.000000 15 C 5.186693 4.570573 3.894699 4.523121 0.000000 16 C 3.805077 3.224213 3.487163 3.968845 1.511243 17 C 3.224451 3.805428 3.968575 3.487125 2.413515 18 C 4.571010 5.186631 4.521706 3.894674 2.282689 19 O 5.493715 5.493349 4.427286 4.428336 1.399090 20 H 4.084248 3.219645 4.351013 4.948206 2.174395 21 H 3.220360 4.085457 4.948409 4.350953 3.194496 22 O 5.206314 6.224394 5.365380 4.308206 3.403233 23 O 6.224432 5.205677 4.308875 5.367502 1.219956 16 17 18 19 20 16 C 0.000000 17 C 1.551197 0.000000 18 C 2.413405 1.511266 0.000000 19 O 2.402250 2.402347 1.399106 0.000000 20 H 1.118001 2.229910 3.194845 3.183563 0.000000 21 H 2.229900 1.118005 2.174374 3.183291 2.399790 22 O 3.623861 2.504713 1.219954 2.222271 4.367125 23 O 2.504695 3.623972 3.403263 2.222306 2.908174 21 22 23 21 H 0.000000 22 O 2.908369 0.000000 23 O 4.366639 4.421894 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850888 0.9296942 0.6924083 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0509446845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157415180868 A.U. after 12 cycles Convg = 0.4742D-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=6.83D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.23D-08 Max=6.69D-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 0.002202983 0.001011261 -0.003921108 2 6 -0.001521149 0.000256230 -0.003998102 3 6 -0.001517335 -0.000237292 -0.003999912 4 6 0.002214451 -0.001003907 -0.003922771 5 6 -0.000970357 -0.000211800 0.001987088 6 6 -0.000976285 0.000200638 0.001987652 7 1 0.000280771 0.000085235 -0.000476279 8 1 -0.000585819 0.000137178 0.000297804 9 1 -0.000585891 -0.000135217 0.000297430 10 1 0.000282841 -0.000084516 -0.000476084 11 1 -0.000564753 0.000077173 0.001726736 12 1 -0.000565778 -0.000080638 0.001726481 13 1 -0.000627708 -0.000151179 -0.001059584 14 1 -0.000626689 0.000154199 -0.001059894 15 6 -0.001995077 0.000382082 0.004903018 16 6 -0.000433230 -0.000510902 0.005557233 17 6 -0.000429031 0.000517173 0.005551690 18 6 -0.001996771 -0.000388970 0.004898680 19 8 0.002887719 -0.000006893 -0.006491228 20 1 0.000363240 -0.000476552 0.000299791 21 1 0.000364127 0.000477973 0.000299700 22 8 0.002401177 0.000151066 -0.002064460 23 8 0.002398564 -0.000162344 -0.002063882 ------------------------------------------------------------------- Cartesian Forces: Max 0.006491228 RMS 0.002052721 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 = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50568 # 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 -1.175304 1.287338 -0.032436 2 6 0 -1.033182 0.761203 1.403902 3 6 0 -1.034441 -0.762716 1.402877 4 6 0 -1.176750 -1.286532 -0.034278 5 6 0 -2.393487 -0.670376 -0.664439 6 6 0 -2.392794 0.673498 -0.663371 7 1 0 -1.203587 2.405156 -0.039499 8 1 0 -0.079682 1.150348 1.848300 9 1 0 -0.081819 -1.154071 1.847209 10 1 0 -1.206303 -2.404304 -0.043058 11 1 0 -3.170510 -1.314496 -1.085584 12 1 0 -3.169133 1.319109 -1.083492 13 1 0 -1.876457 1.153248 2.026216 14 1 0 -1.878680 -1.154221 2.024226 15 6 0 1.322294 1.141675 -0.187648 16 6 0 0.020182 0.775189 -0.857425 17 6 0 0.019595 -0.774485 -0.858076 18 6 0 1.321177 -1.142368 -0.187981 19 8 0 2.017143 -0.000737 0.221610 20 1 0 -0.015872 1.192985 -1.894557 21 1 0 -0.016144 -1.191358 -1.895595 22 8 0 1.837162 -2.212015 0.089983 23 8 0 1.839385 2.210780 0.090346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536256 0.000000 3 C 2.506529 1.523919 0.000000 4 C 2.573872 2.506430 1.536245 0.000000 5 C 2.390825 2.859700 2.475749 1.502398 0.000000 6 C 1.502385 2.475854 2.859583 2.390866 1.343875 7 H 1.118197 2.194317 3.484892 3.691789 3.356383 8 H 2.180899 1.121645 2.183982 3.268952 3.870735 9 H 3.269443 2.184007 1.121641 2.180921 3.447630 10 H 3.691787 3.484837 2.194328 1.118196 2.191352 11 H 3.443764 3.882555 3.325612 2.254131 1.093626 12 H 2.254126 3.325759 3.882388 3.443807 2.176070 13 H 2.178908 1.118967 2.183681 3.269213 3.291284 14 H 3.268915 2.183693 1.118969 2.178910 2.779938 15 C 2.506652 2.868110 3.422086 3.487827 4.161477 16 C 1.540160 2.494668 2.930246 2.522085 2.820053 17 C 2.522019 2.929713 2.494601 1.540155 2.423076 18 C 3.487131 3.420625 2.867734 2.506800 3.774721 19 O 3.451868 3.358995 3.359786 3.452492 4.548313 20 H 2.195604 3.478675 3.966777 3.310027 3.261649 21 H 3.310431 3.966552 3.478589 2.195579 2.727440 22 O 4.619027 4.336505 3.474228 3.155253 4.565544 23 O 3.155340 3.475391 4.338581 4.619935 5.175709 6 7 8 9 10 6 C 0.000000 7 H 2.191362 0.000000 8 H 3.447661 2.530117 0.000000 9 H 3.870870 4.181642 2.304420 0.000000 10 H 3.356399 4.809461 4.181155 2.529952 0.000000 11 H 2.176058 4.335768 4.923043 4.262280 2.476419 12 H 1.093625 2.476447 4.262464 4.923123 4.335782 13 H 2.780403 2.507430 1.805565 2.928565 4.169793 14 H 3.290600 4.169397 2.928888 1.805559 2.507680 15 C 3.774571 2.828146 2.471982 3.373814 4.357599 16 C 2.422902 2.196225 2.733435 3.323777 3.503802 17 C 2.820316 3.503763 3.322545 2.733667 2.196221 18 C 4.161363 4.356765 3.371260 2.471950 2.828717 19 O 4.548113 4.028598 2.892713 2.894545 4.029613 20 H 2.726801 2.514212 3.743643 4.417447 4.217305 21 H 3.262596 4.217822 4.416376 3.743566 2.513883 22 O 5.175544 5.530026 4.251053 2.808839 3.052434 23 O 4.565377 3.051937 2.810291 4.254388 5.531095 11 12 13 14 15 11 H 0.000000 12 H 2.633606 0.000000 13 H 4.177036 3.371766 0.000000 14 H 3.371266 4.176187 2.307471 0.000000 15 C 5.198495 4.583333 3.890159 4.517716 0.000000 16 C 3.820910 3.243252 3.472111 3.953759 1.509440 17 C 3.243476 3.821247 3.953518 3.472075 2.412088 18 C 4.583729 5.198431 4.516347 3.890126 2.284043 19 O 5.508762 5.508424 4.443918 4.444928 1.398360 20 H 4.110187 3.258341 4.340024 4.933182 2.169530 21 H 3.259034 4.111362 4.933411 4.339979 3.186148 22 O 5.221520 6.237697 5.372612 4.320614 3.404321 23 O 6.237742 5.220941 4.321278 5.374675 1.219693 16 17 18 19 20 16 C 0.000000 17 C 1.549674 0.000000 18 C 2.412004 1.509464 0.000000 19 O 2.398797 2.398876 1.398375 0.000000 20 H 1.118703 2.224070 3.186530 3.168010 0.000000 21 H 2.224055 1.118707 2.169509 3.167710 2.384344 22 O 3.622483 2.503769 1.219692 2.222491 4.355015 23 O 2.503736 3.622561 3.404351 2.222530 2.901332 21 22 23 21 H 0.000000 22 O 2.901551 0.000000 23 O 4.354480 4.422796 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893484 0.9291795 0.6903902 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1362823953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158544551929 A.U. after 12 cycles Convg = 0.3901D-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=6.63D-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 -0.000226053 0.000853660 -0.001788399 2 6 -0.002300112 0.000196544 -0.001826158 3 6 -0.002295181 -0.000181452 -0.001827603 4 6 -0.000216743 -0.000847403 -0.001789340 5 6 -0.001673183 -0.000199893 0.001680886 6 6 -0.001677953 0.000191126 0.001681654 7 1 0.000018078 0.000059557 -0.000237503 8 1 -0.000401487 0.000033106 0.000069342 9 1 -0.000401078 -0.000031229 0.000069261 10 1 0.000019702 -0.000058960 -0.000237159 11 1 -0.000214942 0.000205584 0.000866221 12 1 -0.000215954 -0.000208024 0.000865975 13 1 -0.000338223 -0.000093999 -0.000416365 14 1 -0.000337409 0.000095379 -0.000416569 15 6 0.000305868 0.000210682 0.002400775 16 6 0.000643429 -0.000136764 0.001864229 17 6 0.000646238 0.000141924 0.001860485 18 6 0.000305634 -0.000216082 0.002396368 19 8 0.003505643 -0.000005387 -0.003565206 20 1 0.000291695 -0.000116799 0.000140308 21 1 0.000291925 0.000117621 0.000140142 22 8 0.002134446 -0.000172807 -0.000966998 23 8 0.002135660 0.000163615 -0.000964349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565206 RMS 0.001174538 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 = 4.76563 # 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 -1.177190 1.289434 -0.038119 2 6 0 -1.044141 0.761721 1.398376 3 6 0 -1.045374 -0.763171 1.397348 4 6 0 -1.178596 -1.288605 -0.039958 5 6 0 -2.400329 -0.670442 -0.658100 6 6 0 -2.399657 0.673526 -0.657031 7 1 0 -1.204579 2.407201 -0.048633 8 1 0 -0.095743 1.151650 1.851899 9 1 0 -0.097847 -1.155277 1.850804 10 1 0 -1.207215 -2.406322 -0.052165 11 1 0 -3.188924 -1.313548 -1.058244 12 1 0 -3.187594 1.318073 -1.056152 13 1 0 -1.894519 1.151394 2.012595 14 1 0 -1.896696 -1.152309 2.010600 15 6 0 1.325297 1.141991 -0.181051 16 6 0 0.022713 0.774892 -0.850866 17 6 0 0.022135 -0.774168 -0.851533 18 6 0 1.324181 -1.142704 -0.181406 19 8 0 2.029070 -0.000753 0.211752 20 1 0 -0.004457 1.189967 -1.889819 21 1 0 -0.004728 -1.188302 -1.890873 22 8 0 1.844441 -2.212515 0.087889 23 8 0 1.846673 2.211252 0.088266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536132 0.000000 3 C 2.508212 1.524893 0.000000 4 C 2.578040 2.508131 1.536124 0.000000 5 C 2.391979 2.849461 2.463609 1.502284 0.000000 6 C 1.502273 2.463717 2.849325 2.392013 1.343968 7 H 1.118151 2.197084 3.488189 3.695907 3.357551 8 H 2.181897 1.121243 2.185166 3.272084 3.864095 9 H 3.272556 2.185188 1.121239 2.181920 3.439635 10 H 3.695905 3.488146 2.197095 1.118150 2.191793 11 H 3.444307 3.865465 3.305700 2.253652 1.093427 12 H 2.253650 3.305847 3.865274 3.444341 2.175413 13 H 2.176934 1.119040 2.182919 3.267891 3.272238 14 H 3.267575 2.182929 1.119042 2.176932 2.758224 15 C 2.510898 2.872879 3.426524 3.492447 4.170466 16 C 1.537881 2.489467 2.925904 2.521653 2.827947 17 C 2.521602 2.925405 2.489410 1.537873 2.432388 18 C 3.491803 3.425128 2.872508 2.511014 3.784475 19 O 3.465129 3.381430 3.382177 3.465694 4.563409 20 H 2.194080 3.475135 3.962792 3.308157 3.273905 21 H 3.308556 3.962592 3.475065 2.194063 2.743504 22 O 4.627070 4.348260 3.488024 3.163654 4.577397 23 O 3.163774 3.489174 4.350267 4.627925 5.186353 6 7 8 9 10 6 C 0.000000 7 H 2.191800 0.000000 8 H 3.439673 2.533366 0.000000 9 H 3.864206 4.186164 2.306928 0.000000 10 H 3.357565 4.813525 4.185689 2.533200 0.000000 11 H 2.175402 4.336002 4.910590 4.247631 2.476595 12 H 1.093427 2.476619 4.247822 4.910640 4.336012 13 H 2.758700 2.510324 1.805940 2.928300 4.170487 14 H 3.271528 4.170080 2.928624 1.805935 2.510564 15 C 3.784350 2.831707 2.480389 3.381008 4.361279 16 C 2.432226 2.194141 2.731468 3.322516 3.502966 17 C 2.828202 3.502939 3.321327 2.731715 2.194133 18 C 4.170358 4.360514 3.378546 2.480363 2.832208 19 O 4.563229 4.040115 2.921120 2.922874 4.041034 20 H 2.742893 2.512353 3.743027 4.416011 4.213893 21 H 3.274821 4.214396 4.414974 3.742981 2.512050 22 O 5.186184 5.536870 4.265401 2.828092 3.061010 23 O 4.577269 3.060601 2.829512 4.268632 5.537865 11 12 13 14 15 11 H 0.000000 12 H 2.631622 0.000000 13 H 4.145054 3.334221 0.000000 14 H 3.333715 4.144172 2.303705 0.000000 15 C 5.213189 4.600325 3.896073 4.521989 0.000000 16 C 3.836561 3.262401 3.466546 3.947939 1.510013 17 C 3.262601 3.836887 3.947731 3.466512 2.412353 18 C 4.600669 5.213129 4.520682 3.896028 2.284696 19 O 5.528452 5.528152 4.468224 4.469180 1.398376 20 H 4.135207 3.292988 4.336203 4.927483 2.165742 21 H 3.293640 4.136340 4.927733 4.336165 3.181623 22 O 5.239897 6.252619 5.385183 4.337852 3.405077 23 O 6.252675 5.239400 4.338532 5.387181 1.219706 16 17 18 19 20 16 C 0.000000 17 C 1.549060 0.000000 18 C 2.412296 1.510037 0.000000 19 O 2.399219 2.399277 1.398389 0.000000 20 H 1.119128 2.221839 3.182029 3.157475 0.000000 21 H 2.221823 1.119132 2.165723 3.157156 2.378269 22 O 3.622782 2.504426 1.219707 2.222908 4.348175 23 O 2.504382 3.622830 3.405106 2.222945 2.895260 21 22 23 21 H 0.000000 22 O 2.895502 0.000000 23 O 4.347602 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): 1.2924499 0.9250293 0.6868047 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8765551614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159169656970 A.U. after 12 cycles Convg = 0.2496D-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=1.23D-09 Max=6.75D-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 -0.000466561 0.000159896 -0.000679323 2 6 -0.001981695 0.000081240 -0.000542157 3 6 -0.001976313 -0.000070570 -0.000542293 4 6 -0.000459890 -0.000156319 -0.000677675 5 6 -0.001254781 -0.000091258 0.000740537 6 6 -0.001258252 0.000085079 0.000740250 7 1 -0.000030500 0.000004966 -0.000097849 8 1 -0.000248373 -0.000001482 0.000042365 9 1 -0.000247647 0.000002985 0.000042286 10 1 -0.000029394 -0.000004668 -0.000097294 11 1 -0.000085262 0.000095918 0.000350185 12 1 -0.000085861 -0.000097478 0.000350085 13 1 -0.000217919 -0.000018000 -0.000160193 14 1 -0.000217145 0.000018633 -0.000160046 15 6 0.000799886 0.000026947 0.000717699 16 6 0.000389569 -0.000030454 0.000991880 17 6 0.000390840 0.000033578 0.000989194 18 6 0.000800208 -0.000029825 0.000713325 19 8 0.002567564 -0.000003190 -0.002188291 20 1 0.000120533 -0.000034349 0.000086262 21 1 0.000120392 0.000034850 0.000086002 22 8 0.001683749 0.000061028 -0.000354802 23 8 0.001686851 -0.000067526 -0.000350147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567564 RMS 0.000728446 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 = 5.02755 # 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 -1.180602 1.289824 -0.040556 2 6 0 -1.058406 0.762013 1.396789 3 6 0 -1.059592 -0.763387 1.395765 4 6 0 -1.181963 -1.288974 -0.042375 5 6 0 -2.406816 -0.670475 -0.655021 6 6 0 -2.406167 0.673513 -0.653962 7 1 0 -1.207589 2.407557 -0.053504 8 1 0 -0.113812 1.151965 1.857616 9 1 0 -0.115839 -1.155457 1.856508 10 1 0 -1.210134 -2.406656 -0.056980 11 1 0 -3.201170 -1.313476 -1.043338 12 1 0 -3.199889 1.317905 -1.041261 13 1 0 -1.914340 1.151145 2.003644 14 1 0 -1.916429 -1.152010 2.001674 15 6 0 1.330463 1.142075 -0.178297 16 6 0 0.024543 0.774768 -0.843729 17 6 0 0.023970 -0.774024 -0.844414 18 6 0 1.329350 -1.142804 -0.178688 19 8 0 2.042232 -0.000770 0.199875 20 1 0 0.001818 1.187973 -1.883983 21 1 0 0.001525 -1.186268 -1.885058 22 8 0 1.853649 -2.211808 0.086315 23 8 0 1.855901 2.210512 0.086728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536059 0.000000 3 C 2.508653 1.525402 0.000000 4 C 2.578798 2.508587 1.536054 0.000000 5 C 2.392476 2.842562 2.455477 1.502711 0.000000 6 C 1.502703 2.455579 2.842415 2.392502 1.343989 7 H 1.118134 2.198503 3.489580 3.696636 3.357715 8 H 2.181765 1.121018 2.185493 3.272475 3.859080 9 H 3.272915 2.185513 1.121014 2.181789 3.433884 10 H 3.696634 3.489546 2.198514 1.118133 2.191808 11 H 3.444624 3.854000 3.292139 2.253824 1.093269 12 H 2.253823 3.292272 3.853796 3.444650 2.175270 13 H 2.176317 1.119070 2.183012 3.267529 3.260266 14 H 3.267215 2.183020 1.119072 2.176312 2.744154 15 C 2.519176 2.886527 3.438142 3.498679 4.180892 16 C 1.537122 2.488546 2.925168 2.521281 2.834757 17 C 2.521240 2.924712 2.488498 1.537112 2.440352 18 C 3.498088 3.436836 2.886158 2.519254 3.795910 19 O 3.479957 3.410044 3.410727 3.480459 4.579671 20 H 2.192422 3.474044 3.961205 3.305771 3.281113 21 H 3.306152 3.961031 3.473988 2.192412 2.753024 22 O 4.635105 4.363602 3.507072 3.175393 4.590953 23 O 3.175566 3.508218 4.365519 4.635913 5.198177 6 7 8 9 10 6 C 0.000000 7 H 2.191814 0.000000 8 H 3.433923 2.534805 0.000000 9 H 3.859170 4.187497 2.307423 0.000000 10 H 3.357726 4.814215 4.187049 2.534643 0.000000 11 H 2.175263 4.335922 4.901603 4.237139 2.476322 12 H 1.093269 2.476341 4.237321 4.901627 4.335930 13 H 2.744612 2.511957 1.806439 2.928594 4.171333 14 H 3.259567 4.170938 2.928904 1.806435 2.512179 15 C 3.795815 2.838789 2.496191 3.392768 4.366102 16 C 2.440208 2.192853 2.731059 3.322162 3.502123 17 C 2.834996 3.502104 3.321051 2.731303 2.192841 18 C 4.180787 4.365409 3.390460 2.496148 2.839211 19 O 4.579514 4.052848 2.953884 2.955505 4.053659 20 H 2.752456 2.510120 3.743558 4.415516 4.210478 21 H 3.281975 4.210952 4.414548 3.743533 2.509847 22 O 5.197991 5.543397 4.280581 2.851025 3.073315 23 O 4.590884 3.073022 2.852426 4.283647 5.544318 11 12 13 14 15 11 H 0.000000 12 H 2.631382 0.000000 13 H 4.124850 3.309365 0.000000 14 H 3.308886 4.123979 2.303156 0.000000 15 C 5.226253 4.615161 3.910204 4.534027 0.000000 16 C 3.847834 3.275817 3.465323 3.946665 1.511007 17 C 3.275990 3.848140 3.946486 3.465290 2.412896 18 C 4.615448 5.226197 4.532803 3.910134 2.284879 19 O 5.546354 5.546094 4.498328 4.499204 1.398472 20 H 4.150068 3.313306 4.334358 4.924786 2.162583 21 H 3.313899 4.151135 4.925042 4.334328 3.178095 22 O 5.256834 6.266462 5.402160 4.359502 3.404743 23 O 6.266539 5.256437 4.360223 5.404077 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548793 0.000000 18 C 2.412859 1.511029 0.000000 19 O 2.400342 2.400384 1.398483 0.000000 20 H 1.119545 2.220501 3.178505 3.149423 0.000000 21 H 2.220486 1.119548 2.162570 3.149101 2.374241 22 O 3.623568 2.506233 1.219788 2.221970 4.343945 23 O 2.506189 3.623597 3.404766 2.222001 2.892561 21 22 23 21 H 0.000000 22 O 2.892819 0.000000 23 O 4.343358 4.422320 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949692 0.9190786 0.6829571 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4882454000 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159530437064 A.U. after 11 cycles Convg = 0.8877D-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 -0.000339251 0.000001799 -0.000011600 2 6 -0.001339718 0.000029839 0.000059688 3 6 -0.001334597 -0.000022537 0.000060450 4 6 -0.000335177 -0.000000156 -0.000008935 5 6 -0.000467363 -0.000027155 0.000034243 6 6 -0.000469294 0.000022827 0.000032600 7 1 -0.000026500 -0.000004057 -0.000014729 8 1 -0.000161718 -0.000003997 0.000053768 9 1 -0.000160822 0.000005169 0.000053674 10 1 -0.000025816 0.000004151 -0.000014150 11 1 -0.000018552 0.000025665 0.000071854 12 1 -0.000018882 -0.000026491 0.000071589 13 1 -0.000132223 -0.000005948 -0.000063694 14 1 -0.000131527 0.000006175 -0.000063214 15 6 0.000521403 -0.000009899 0.000143332 16 6 0.000106200 -0.000004629 0.000700134 17 6 0.000106384 0.000006380 0.000698578 18 6 0.000521467 0.000008578 0.000139634 19 8 0.001410486 -0.000001686 -0.001636510 20 1 0.000025138 -0.000015171 0.000055133 21 1 0.000024879 0.000015471 0.000054926 22 8 0.001121502 0.000165884 -0.000211374 23 8 0.001123982 -0.000170212 -0.000205397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636510 RMS 0.000438939 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 = 5.28930 # 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 -1.184362 1.289822 -0.038898 2 6 0 -1.073702 0.762127 1.399180 3 6 0 -1.074820 -0.763411 1.398172 4 6 0 -1.185677 -1.288955 -0.040676 5 6 0 -2.409591 -0.670510 -0.656648 6 6 0 -2.408960 0.673495 -0.655620 7 1 0 -1.211277 2.407544 -0.052779 8 1 0 -0.132662 1.152064 1.866918 9 1 0 -0.134563 -1.155372 1.865787 10 1 0 -1.213729 -2.406628 -0.056165 11 1 0 -3.204267 -1.313690 -1.043761 12 1 0 -3.203028 1.318021 -1.041740 13 1 0 -1.934749 1.151199 1.998856 14 1 0 -1.936699 -1.152021 1.996953 15 6 0 1.335222 1.142246 -0.177686 16 6 0 0.024883 0.774847 -0.835185 17 6 0 0.024309 -0.774086 -0.835885 18 6 0 1.334113 -1.142992 -0.178123 19 8 0 2.054443 -0.000787 0.185457 20 1 0 0.002842 1.186115 -1.876704 21 1 0 0.002501 -1.184373 -1.877797 22 8 0 1.862879 -2.210565 0.084053 23 8 0 1.865149 2.209232 0.084537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535831 0.000000 3 C 2.508572 1.525539 0.000000 4 C 2.578777 2.508517 1.535828 0.000000 5 C 2.392843 2.839626 2.452046 1.503283 0.000000 6 C 1.503278 2.452136 2.839487 2.392862 1.344006 7 H 1.118133 2.198752 3.489819 3.696607 3.357831 8 H 2.181098 1.120887 2.185505 3.272053 3.856756 9 H 3.272442 2.185522 1.120884 2.181120 3.431256 10 H 3.696606 3.489791 2.198761 1.118132 2.191979 11 H 3.445002 3.849192 3.286394 2.254218 1.093182 12 H 2.254218 3.286508 3.849000 3.445019 2.175338 13 H 2.175945 1.119102 2.183124 3.267284 3.255119 14 H 3.267001 2.183130 1.119103 2.175940 2.738080 15 C 2.527715 2.904119 3.452993 3.504917 4.187972 16 C 1.536732 2.489867 2.926340 2.521107 2.836829 17 C 2.521069 2.925934 2.489821 1.536722 2.442687 18 C 3.504380 3.451802 2.903747 2.527754 3.803622 19 O 3.493689 3.440996 3.441593 3.494122 4.591869 20 H 2.190374 3.474208 3.960658 3.302960 3.279546 21 H 3.303306 3.960512 3.474162 2.190370 2.751989 22 O 4.642575 4.380635 3.528631 3.187258 4.601565 23 O 3.187486 3.529766 4.382426 4.643331 5.207270 6 7 8 9 10 6 C 0.000000 7 H 2.191983 0.000000 8 H 3.431291 2.534735 0.000000 9 H 3.856829 4.187432 2.307437 0.000000 10 H 3.357839 4.814174 4.187033 2.534588 0.000000 11 H 2.175332 4.336085 4.897627 4.232448 2.476308 12 H 1.093182 2.476323 4.232609 4.897638 4.336090 13 H 2.738488 2.512175 1.806911 2.928933 4.171464 14 H 3.254486 4.171108 2.929210 1.806906 2.512372 15 C 3.803557 2.846267 2.516978 3.408093 4.371090 16 C 2.442562 2.192248 2.732850 3.323615 3.501831 17 C 2.837038 3.501813 3.322625 2.733066 2.192236 18 C 4.187866 4.370472 3.406010 2.516889 2.846603 19 O 4.591735 4.064694 2.989950 2.991375 4.065390 20 H 2.751475 2.508520 3.746228 4.416749 4.207399 21 H 3.280326 4.207828 4.415892 3.746205 2.508280 22 O 5.207065 5.549423 4.297448 2.877113 3.086036 23 O 4.601557 3.085868 2.878495 4.300263 5.550265 11 12 13 14 15 11 H 0.000000 12 H 2.631712 0.000000 13 H 4.116414 3.298724 0.000000 14 H 3.298303 4.115623 2.303222 0.000000 15 C 5.233418 4.623115 3.928119 4.549525 0.000000 16 C 3.851351 3.279804 3.466062 3.947358 1.511381 17 C 3.279953 3.851622 3.947200 3.466030 2.413306 18 C 4.623349 5.233361 4.548407 3.928008 2.285238 19 O 5.557762 5.557541 4.530909 4.531674 1.398455 20 H 4.150707 3.315443 4.333063 4.922795 2.159588 21 H 3.315977 4.151672 4.923035 4.333040 3.174851 22 O 5.268047 6.275487 5.421245 4.383662 3.404155 23 O 6.275588 5.267748 4.384435 5.423044 1.219853 16 17 18 19 20 16 C 0.000000 17 C 1.548933 0.000000 18 C 2.413279 1.511399 0.000000 19 O 2.400506 2.400536 1.398463 0.000000 20 H 1.119995 2.219493 3.175247 3.141704 0.000000 21 H 2.219479 1.119997 2.159582 3.141394 2.370488 22 O 3.624350 2.508007 1.219853 2.220383 4.340707 23 O 2.507972 3.624369 3.404173 2.220405 2.891612 21 22 23 21 H 0.000000 22 O 2.891874 0.000000 23 O 4.340134 4.419797 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962536 0.9132957 0.6797196 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1001582122 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159742814764 A.U. after 12 cycles Convg = 0.3012D-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=7.11D-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=6.61D-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 -0.000197384 -0.000005720 0.000187608 2 6 -0.000806382 0.000014052 0.000196747 3 6 -0.000802220 -0.000008493 0.000197876 4 6 -0.000195044 0.000006616 0.000190356 5 6 -0.000045297 -0.000002117 -0.000178190 6 6 -0.000046161 -0.000000765 -0.000180356 7 1 -0.000016137 -0.000001783 0.000013514 8 1 -0.000105116 -0.000004366 0.000047300 9 1 -0.000104197 0.000005253 0.000047288 10 1 -0.000015752 0.000001822 0.000014045 11 1 0.000003367 -0.000000995 -0.000028058 12 1 0.000003196 0.000000574 -0.000028419 13 1 -0.000069882 -0.000005229 -0.000028141 14 1 -0.000069479 0.000005276 -0.000027484 15 6 0.000294769 -0.000018738 0.000022944 16 6 0.000011126 -0.000002115 0.000492496 17 6 0.000010996 0.000002779 0.000491740 18 6 0.000294713 0.000017716 0.000020057 19 8 0.000694816 -0.000000965 -0.001113084 20 1 -0.000001890 -0.000007700 0.000036624 21 1 -0.000002141 0.000007847 0.000036554 22 8 0.000581751 0.000094252 -0.000208951 23 8 0.000582347 -0.000097200 -0.000202466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113084 RMS 0.000263593 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 = 5.55207 # 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 -1.187793 1.289851 -0.034912 2 6 0 -1.088781 0.762168 1.403673 3 6 0 -1.089810 -0.763327 1.402698 4 6 0 -1.189063 -1.288964 -0.036616 5 6 0 -2.409439 -0.670553 -0.660924 6 6 0 -2.408824 0.673480 -0.659951 7 1 0 -1.214736 2.407576 -0.048846 8 1 0 -0.151318 1.152120 1.878322 9 1 0 -0.153049 -1.155172 1.877169 10 1 0 -1.217097 -2.406642 -0.052084 11 1 0 -3.201500 -1.313892 -1.053075 12 1 0 -3.200294 1.318118 -1.051163 13 1 0 -1.954736 1.151268 1.996294 14 1 0 -1.956501 -1.152022 1.994510 15 6 0 1.339416 1.142434 -0.177766 16 6 0 0.024575 0.774956 -0.825881 17 6 0 0.023993 -0.774188 -0.826592 18 6 0 1.338316 -1.143205 -0.178268 19 8 0 2.065577 -0.000808 0.170667 20 1 0 0.001473 1.184311 -1.868631 21 1 0 0.001055 -1.182550 -1.869735 22 8 0 1.870681 -2.209831 0.080588 23 8 0 1.872945 2.208452 0.081199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535505 0.000000 3 C 2.508359 1.525496 0.000000 4 C 2.578815 2.508312 1.535503 0.000000 5 C 2.393218 2.838906 2.451237 1.503832 0.000000 6 C 1.503830 2.451310 2.838791 2.393230 1.344033 7 H 1.118137 2.198418 3.489587 3.696649 3.358100 8 H 2.180301 1.120799 2.185389 3.271512 3.856036 9 H 3.271832 2.185403 1.120797 2.180320 3.430462 10 H 3.696649 3.489563 2.198426 1.118137 2.192344 11 H 3.445454 3.848275 3.285298 2.254710 1.093174 12 H 2.254711 3.285389 3.848115 3.445465 2.175442 13 H 2.175593 1.119141 2.183146 3.267064 3.253704 14 H 3.266835 2.183152 1.119142 2.175589 2.736475 15 C 2.535533 2.922617 3.468564 3.510673 4.192169 16 C 1.536420 2.492115 2.928265 2.521036 2.835689 17 C 2.521000 2.927923 2.492069 1.536411 2.441265 18 C 3.510205 3.467532 2.922252 2.535539 3.808153 19 O 3.506063 3.471658 3.472147 3.506421 4.600638 20 H 2.188154 3.474885 3.960529 3.300112 3.272853 21 H 3.300410 3.960412 3.474846 2.188156 2.744785 22 O 4.649234 4.397925 3.550332 3.197462 4.608540 23 O 3.197722 3.551407 4.399516 4.649912 5.213273 6 7 8 9 10 6 C 0.000000 7 H 2.192347 0.000000 8 H 3.430490 2.533970 0.000000 9 H 3.856095 4.186871 2.307294 0.000000 10 H 3.358105 4.814220 4.186543 2.533849 0.000000 11 H 2.175438 4.336478 4.896725 4.231380 2.476680 12 H 1.093174 2.476691 4.231511 4.896733 4.336481 13 H 2.736807 2.511675 1.807273 2.929152 4.171173 14 H 3.253186 4.170883 2.929378 1.807268 2.511839 15 C 3.808113 2.853226 2.539661 3.424793 4.375785 16 C 2.441160 2.192059 2.736039 3.326173 3.501868 17 C 2.835862 3.501851 3.325351 2.736204 2.192047 18 C 4.192067 4.375257 3.423023 2.539514 2.853477 19 O 4.600528 4.075408 3.026542 3.027706 4.075979 20 H 2.744337 2.507421 3.750205 4.419058 4.204723 21 H 3.273522 4.205091 4.418352 3.750171 2.507219 22 O 5.213065 5.554908 4.315442 2.904392 3.096887 23 O 4.608577 3.096826 2.905706 4.317884 5.555647 11 12 13 14 15 11 H 0.000000 12 H 2.632011 0.000000 13 H 4.114619 3.296399 0.000000 14 H 3.296058 4.113969 2.303292 0.000000 15 C 5.236376 4.626300 3.946904 4.565784 0.000000 16 C 3.849996 3.278042 3.467558 3.948736 1.511258 17 C 3.278168 3.850221 3.948599 3.467525 2.413453 18 C 4.626485 5.236319 4.564813 3.946753 2.285639 19 O 5.564516 5.564336 4.563234 4.563858 1.398470 20 H 4.143089 3.307184 4.331915 4.920973 2.156588 21 H 3.307649 4.143916 4.921179 4.331898 3.171675 22 O 5.273986 6.280292 5.440655 4.407877 3.403920 23 O 6.280404 5.273773 4.408669 5.442260 1.219880 16 17 18 19 20 16 C 0.000000 17 C 1.549145 0.000000 18 C 2.413433 1.511272 0.000000 19 O 2.400126 2.400147 1.398475 0.000000 20 H 1.120461 2.218574 3.172035 3.134290 0.000000 21 H 2.218562 1.120461 2.156589 3.134008 2.366861 22 O 3.624741 2.508845 1.219881 2.219432 4.337464 23 O 2.508819 3.624755 3.403932 2.219446 2.890175 21 22 23 21 H 0.000000 22 O 2.890426 0.000000 23 O 4.336935 4.418283 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964334 0.9082985 0.6770784 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7453631170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159864821950 A.U. after 12 cycles Convg = 0.2875D-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=6.46D-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 -0.000102668 -0.000011025 0.000130250 2 6 -0.000402204 0.000011465 0.000119870 3 6 -0.000399397 -0.000006822 0.000121094 4 6 -0.000101460 0.000011760 0.000132730 5 6 0.000034888 -0.000008170 -0.000116715 6 6 0.000034546 0.000006411 -0.000118619 7 1 -0.000007735 -0.000001956 0.000010729 8 1 -0.000064058 -0.000004311 0.000027311 9 1 -0.000063242 0.000004943 0.000027447 10 1 -0.000007567 0.000002005 0.000011202 11 1 0.000018462 0.000004091 -0.000019385 12 1 0.000018497 -0.000004476 -0.000019660 13 1 -0.000025417 -0.000005244 -0.000018851 14 1 -0.000025408 0.000005226 -0.000018131 15 6 0.000164706 -0.000027701 0.000008483 16 6 0.000014392 -0.000006374 0.000268246 17 6 0.000014348 0.000006174 0.000268090 18 6 0.000164849 0.000026353 0.000006309 19 8 0.000253118 -0.000000497 -0.000569044 20 1 -0.000001774 -0.000003546 0.000020309 21 1 -0.000001973 0.000003570 0.000020358 22 8 0.000243011 0.000034924 -0.000149227 23 8 0.000242086 -0.000036801 -0.000142795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569044 RMS 0.000131971 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 = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.81701 # 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 -1.191007 1.289914 -0.030343 2 6 0 -1.104069 0.762312 1.408696 3 6 0 -1.104923 -0.763100 1.407851 4 6 0 -1.192200 -1.288966 -0.031801 5 6 0 -2.408294 -0.670634 -0.665739 6 6 0 -2.407700 0.673432 -0.664932 7 1 0 -1.217958 2.407644 -0.044214 8 1 0 -0.170543 1.152394 1.890739 9 1 0 -0.171930 -1.154774 1.889629 10 1 0 -1.220178 -2.406654 -0.046968 11 1 0 -3.196937 -1.314158 -1.064380 12 1 0 -3.195772 1.318137 -1.062795 13 1 0 -1.975156 1.151403 1.993861 14 1 0 -1.976555 -1.151866 1.992416 15 6 0 1.343482 1.142566 -0.177791 16 6 0 0.024265 0.775014 -0.816276 17 6 0 0.023652 -0.774284 -0.816968 18 6 0 1.342426 -1.143426 -0.178465 19 8 0 2.075692 -0.000866 0.157342 20 1 0 -0.000214 1.182479 -1.860246 21 1 0 -0.000862 -1.180787 -1.861311 22 8 0 1.878303 -2.209494 0.075479 23 8 0 1.880437 2.207998 0.076540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535173 0.000000 3 C 2.508122 1.525412 0.000000 4 C 2.578881 2.508095 1.535171 0.000000 5 C 2.393589 2.838595 2.450939 1.504359 0.000000 6 C 1.504359 2.450977 2.838535 2.393596 1.344067 7 H 1.118141 2.197962 3.489253 3.696721 3.358421 8 H 2.179636 1.120714 2.185260 3.271113 3.855716 9 H 3.271286 2.185268 1.120712 2.179645 3.430105 10 H 3.696721 3.489239 2.197966 1.118141 2.192775 11 H 3.445893 3.848107 3.285135 2.255177 1.093158 12 H 2.255180 3.285184 3.848023 3.445901 2.175542 13 H 2.175196 1.119197 2.183125 3.266761 3.252830 14 H 3.266639 2.183127 1.119195 2.175193 2.735648 15 C 2.543046 2.941435 3.484323 3.516154 4.195427 16 C 1.536131 2.494755 2.930461 2.520952 2.833708 17 C 2.520930 2.930266 2.494719 1.536125 2.438847 18 C 3.515874 3.483713 2.941185 2.543034 3.811676 19 O 3.517479 3.501315 3.501583 3.517682 4.607839 20 H 2.185881 3.475776 3.960570 3.297284 3.264923 21 H 3.297462 3.960511 3.475749 2.185885 2.735942 22 O 4.655934 4.416293 3.573082 3.207315 4.614370 23 O 3.207502 3.573783 4.417260 4.656349 5.218306 6 7 8 9 10 6 C 0.000000 7 H 2.192777 0.000000 8 H 3.430121 2.533135 0.000000 9 H 3.855747 4.186256 2.307168 0.000000 10 H 3.358425 4.814299 4.186080 2.533068 0.000000 11 H 2.175539 4.336924 4.896495 4.231103 2.477145 12 H 1.093159 2.477152 4.231175 4.896500 4.336928 13 H 2.735823 2.511023 1.807557 2.929324 4.170701 14 H 3.252553 4.170545 2.929443 1.807553 2.511113 15 C 3.811661 2.859937 2.563432 3.442160 4.380231 16 C 2.438786 2.191958 2.740128 3.329339 3.501925 17 C 2.833808 3.501915 3.328885 2.740199 2.191950 18 C 4.195364 4.379920 3.441144 2.563282 2.860065 19 O 4.607778 4.085300 3.062719 3.063351 4.085622 20 H 2.735671 2.506373 3.754971 4.421967 4.202161 21 H 3.265321 4.202381 4.421584 3.754928 2.506256 22 O 5.218170 5.560497 4.335347 2.933774 3.107161 23 O 4.614412 3.107168 2.934645 4.336788 5.560942 11 12 13 14 15 11 H 0.000000 12 H 2.632296 0.000000 13 H 4.113949 3.295580 0.000000 14 H 3.295401 4.113601 2.303270 0.000000 15 C 5.238028 4.628054 3.966044 4.582234 0.000000 16 C 3.847380 3.274811 3.469326 3.950304 1.510990 17 C 3.274885 3.847512 3.950223 3.469299 2.413465 18 C 4.628154 5.237994 4.581659 3.965909 2.285993 19 O 5.569376 5.569276 4.594550 4.594889 1.398529 20 H 4.133478 3.296350 4.330762 4.919156 2.153547 21 H 3.296632 4.133969 4.919278 4.330752 3.168512 22 O 5.278159 6.283796 5.461224 4.433188 3.403893 23 O 6.283869 5.278052 4.433747 5.462203 1.219897 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 C 2.413455 1.510999 0.000000 19 O 2.399641 2.399650 1.398531 0.000000 20 H 1.120936 2.217638 3.168738 3.127355 0.000000 21 H 2.217631 1.120936 2.153552 3.127179 2.363266 22 O 3.624910 2.509187 1.219898 2.218941 4.333744 23 O 2.509171 3.624915 3.403899 2.218949 2.887849 21 22 23 21 H 0.000000 22 O 2.888019 0.000000 23 O 4.333407 4.417492 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962201 0.9035890 0.6746058 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4017971613 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909062461 A.U. after 12 cycles Convg = 0.2930D-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 -0.000025568 -0.000014505 0.000020592 2 6 -0.000035477 0.000012773 -0.000002604 3 6 -0.000034270 -0.000009559 -0.000001759 4 6 -0.000025600 0.000015084 0.000021817 5 6 0.000016077 -0.000011350 0.000003109 6 6 0.000015985 0.000010539 0.000002005 7 1 -0.000000965 -0.000002416 0.000001246 8 1 -0.000028261 -0.000004946 0.000001364 9 1 -0.000027450 0.000005168 0.000001890 10 1 -0.000001058 0.000002479 0.000001557 11 1 0.000016066 0.000007711 0.000006438 12 1 0.000016496 -0.000008305 0.000006472 13 1 0.000017551 -0.000006066 -0.000016161 14 1 0.000016583 0.000005651 -0.000015138 15 6 0.000059180 -0.000018269 0.000008631 16 6 0.000023471 -0.000006832 0.000036535 17 6 0.000024257 0.000006150 0.000036746 18 6 0.000059674 0.000015338 0.000007584 19 8 -0.000092055 0.000000564 -0.000075476 20 1 0.000002029 0.000000071 0.000003361 21 1 0.000001994 -0.000000096 0.000003526 22 8 0.000000706 0.000026265 -0.000028332 23 8 0.000000635 -0.000025448 -0.000023402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092055 RMS 0.000023525 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 -1.189373 1.289872 -0.032627 2 6 0 -1.096368 0.762198 1.406156 3 6 0 -1.097339 -0.763256 1.405214 4 6 0 -1.190616 -1.288969 -0.034267 5 6 0 -2.408874 -0.670580 -0.663303 6 6 0 -2.408267 0.673469 -0.662376 7 1 0 -1.216311 2.407600 -0.046508 8 1 0 -0.160907 1.152200 1.884542 9 1 0 -0.162522 -1.155057 1.883387 10 1 0 -1.218623 -2.406651 -0.049618 11 1 0 -3.199255 -1.314001 -1.058640 12 1 0 -3.198064 1.318155 -1.056818 13 1 0 -1.964875 1.151286 1.995048 14 1 0 -1.966516 -1.151973 1.993362 15 6 0 1.341475 1.142507 -0.177855 16 6 0 0.024432 0.774992 -0.821117 17 6 0 0.023842 -0.774229 -0.821827 18 6 0 1.340385 -1.143301 -0.178406 19 8 0 2.070753 -0.000825 0.163576 20 1 0 0.000615 1.183410 -1.864471 21 1 0 0.000135 -1.181658 -1.865571 22 8 0 1.874341 -2.209629 0.078399 23 8 0 1.876579 2.208216 0.079126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535313 0.000000 3 C 2.508225 1.525455 0.000000 4 C 2.578842 2.508184 1.535311 0.000000 5 C 2.393389 2.838695 2.451016 1.504076 0.000000 6 C 1.504074 2.451076 2.838598 2.393399 1.344050 7 H 1.118139 2.198173 3.489410 3.696678 3.358249 8 H 2.179962 1.120733 2.185322 3.271305 3.855827 9 H 3.271576 2.185334 1.120731 2.179978 3.430225 10 H 3.696678 3.489388 2.198180 1.118139 2.192544 11 H 3.445647 3.848110 3.285110 2.254905 1.093153 12 H 2.254907 3.285187 3.847976 3.445657 2.175486 13 H 2.175334 1.119146 2.183116 3.266870 3.253178 14 H 3.266679 2.183121 1.119146 2.175332 2.735926 15 C 2.539290 2.932030 3.476471 3.513428 4.193812 16 C 1.536274 2.493411 2.929356 2.520993 2.834706 17 C 2.520960 2.929059 2.493367 1.536266 2.440077 18 C 3.513013 3.475561 2.931686 2.539284 3.809926 19 O 3.511811 3.486670 3.487087 3.512120 4.604276 20 H 2.187020 3.475312 3.960537 3.298687 3.268902 21 H 3.298950 3.960440 3.475276 2.187024 2.740432 22 O 4.652437 4.406791 3.561364 3.202229 4.611369 23 O 3.202484 3.562357 4.408213 4.653047 5.215724 6 7 8 9 10 6 C 0.000000 7 H 2.192547 0.000000 8 H 3.430248 2.533547 0.000000 9 H 3.855877 4.186585 2.307258 0.000000 10 H 3.358253 4.814253 4.186306 2.533445 0.000000 11 H 2.175483 4.336680 4.896532 4.231138 2.476875 12 H 1.093153 2.476885 4.231248 4.896539 4.336682 13 H 2.736203 2.511299 1.807350 2.929191 4.170907 14 H 3.252741 4.170664 2.929382 1.807346 2.511440 15 C 3.809898 2.856568 2.551612 3.433588 4.378021 16 C 2.439986 2.192002 2.738106 3.327819 3.501892 17 C 2.834856 3.501876 3.327115 2.738237 2.191991 18 C 4.193718 4.377556 3.432048 2.551442 2.856775 19 O 4.604182 4.080372 3.044913 3.045902 4.080864 20 H 2.740034 2.506899 3.752621 4.420575 4.203424 21 H 3.269491 4.203749 4.419974 3.752578 2.506723 22 O 5.215528 5.557565 4.325076 2.918718 3.101876 23 O 4.611418 3.101855 2.919939 4.327227 5.558223 11 12 13 14 15 11 H 0.000000 12 H 2.632157 0.000000 13 H 4.114164 3.295829 0.000000 14 H 3.295544 4.113616 2.303260 0.000000 15 C 5.237217 4.627184 3.956454 4.574016 0.000000 16 C 3.848696 3.276440 3.468389 3.949476 1.511110 17 C 3.276551 3.848891 3.949353 3.468357 2.413449 18 C 4.627340 5.237164 4.573158 3.956292 2.285809 19 O 5.566976 5.566821 4.579077 4.579607 1.398438 20 H 4.138308 3.301818 4.331290 4.920010 2.155053 21 H 3.302233 4.139036 4.920190 4.331277 3.170066 22 O 5.276019 6.281979 5.450584 4.420170 3.403884 23 O 6.282086 5.275848 4.420930 5.452022 1.219881 16 17 18 19 20 16 C 0.000000 17 C 1.549221 0.000000 18 C 2.413433 1.511122 0.000000 19 O 2.399779 2.399796 1.398443 0.000000 20 H 1.120697 2.218107 3.170392 3.130632 0.000000 21 H 2.218096 1.120697 2.155056 3.130378 2.365068 22 O 3.624810 2.509009 1.219882 2.219155 4.335701 23 O 2.508987 3.624821 3.403894 2.219165 2.889124 21 22 23 21 H 0.000000 22 O 2.889358 0.000000 23 O 4.335220 4.417845 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963535 0.9059669 0.6758550 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5766911676 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159896424198 A.U. after 11 cycles Convg = 0.4788D-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 -0.000050116 -0.000002941 0.000068473 2 6 -0.000217276 0.000004184 0.000068511 3 6 -0.000215251 -0.000000245 0.000069750 4 6 -0.000049372 0.000003599 0.000070791 5 6 0.000020058 -0.000003634 -0.000065835 6 6 0.000019813 0.000002294 -0.000067515 7 1 -0.000003917 -0.000000540 0.000005768 8 1 -0.000029016 -0.000001055 0.000014535 9 1 -0.000028529 0.000001608 0.000014669 10 1 -0.000003823 0.000000595 0.000006178 11 1 0.000009323 0.000001671 -0.000011507 12 1 0.000009393 -0.000002002 -0.000011729 13 1 -0.000018947 -0.000001436 -0.000006717 14 1 -0.000018886 0.000001516 -0.000006213 15 6 0.000070801 -0.000002461 0.000000608 16 6 0.000001513 -0.000000790 0.000140513 17 6 0.000001473 0.000000382 0.000140620 18 6 0.000071294 0.000000946 -0.000001137 19 8 0.000165700 -0.000000539 -0.000270776 20 1 -0.000001510 -0.000002067 0.000010479 21 1 -0.000001682 0.000002031 0.000010536 22 8 0.000135079 0.000013026 -0.000093050 23 8 0.000133879 -0.000014140 -0.000086952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270776 RMS 0.000069609 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 = 0.0005770184 Magnitude of analytic gradient = 0.0005782171 Magnitude of difference = 0.0000450766 Angle between gradients (degrees)= 4.4708 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 = 0.13254 NET REACTION COORDINATE UP TO THIS POINT = 5.94955 # 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 -1.192571 1.289927 -0.028057 2 6 0 -1.111597 0.762286 1.411167 3 6 0 -1.112434 -0.763086 1.410312 4 6 0 -1.193755 -1.288981 -0.029529 5 6 0 -2.407768 -0.670645 -0.668097 6 6 0 -2.407178 0.673438 -0.667285 7 1 0 -1.219509 2.407660 -0.041844 8 1 0 -0.180024 1.152378 1.896892 9 1 0 -0.181376 -1.154756 1.895751 10 1 0 -1.221708 -2.406673 -0.044624 11 1 0 -3.194775 -1.314233 -1.069851 12 1 0 -3.193618 1.318208 -1.068257 13 1 0 -1.985197 1.151375 1.992659 14 1 0 -1.986559 -1.151873 1.991213 15 6 0 1.345569 1.142662 -0.177981 16 6 0 0.024115 0.775062 -0.811553 17 6 0 0.023504 -0.774320 -0.812256 18 6 0 1.344507 -1.143516 -0.178653 19 8 0 2.081165 -0.000865 0.149675 20 1 0 -0.001117 1.181591 -1.856127 21 1 0 -0.001757 -1.179872 -1.857208 22 8 0 1.881797 -2.209251 0.073750 23 8 0 1.883959 2.207755 0.074783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535034 0.000000 3 C 2.508025 1.525373 0.000000 4 C 2.578909 2.507998 1.535032 0.000000 5 C 2.393782 2.838431 2.450759 1.504638 0.000000 6 C 1.504639 2.450793 2.838375 2.393788 1.344083 7 H 1.118143 2.197758 3.489105 3.696752 3.358588 8 H 2.179358 1.120682 2.185212 3.270930 3.855570 9 H 3.271090 2.185219 1.120681 2.179365 3.429942 10 H 3.696752 3.489091 2.197762 1.118143 2.193000 11 H 3.446129 3.847988 3.284983 2.255435 1.093157 12 H 2.255438 3.285027 3.847910 3.446134 2.175597 13 H 2.175028 1.119241 2.183118 3.266644 3.252375 14 H 3.266535 2.183121 1.119239 2.175026 2.735128 15 C 2.546825 2.950888 3.492324 3.518961 4.197122 16 C 1.535994 2.496095 2.931609 2.520921 2.832790 17 C 2.520897 2.931420 2.496055 1.535987 2.437748 18 C 3.518677 3.491713 2.950610 2.546797 3.813493 19 O 3.523504 3.516744 3.516996 3.523699 4.611711 20 H 2.184752 3.476233 3.960609 3.295842 3.261006 21 H 3.296018 3.960555 3.476205 2.184759 2.731700 22 O 4.659007 4.424831 3.583742 3.211943 4.617143 23 O 3.212168 3.584503 4.425823 4.659439 5.220726 6 7 8 9 10 6 C 0.000000 7 H 2.193002 0.000000 8 H 3.429956 2.532777 0.000000 9 H 3.855599 4.186025 2.307135 0.000000 10 H 3.358591 4.814334 4.185861 2.532715 0.000000 11 H 2.175593 4.337160 4.896372 4.230934 2.477399 12 H 1.093157 2.477405 4.230999 4.896375 4.337163 13 H 2.735286 2.510723 1.807712 2.929403 4.170509 14 H 3.252121 4.170367 2.929511 1.807707 2.510807 15 C 3.813489 2.863281 2.575388 3.451095 4.382519 16 C 2.437689 2.191901 2.742210 3.331054 3.501956 17 C 2.832885 3.501944 3.330626 2.742264 2.191892 18 C 4.197050 4.382208 3.450103 2.575190 2.863388 19 O 4.611652 4.090492 3.081511 3.082100 4.090799 20 H 2.731427 2.505863 3.757394 4.423528 4.200836 21 H 3.261400 4.201054 4.423170 3.757339 2.505750 22 O 5.220569 5.563033 4.344595 2.947598 3.112030 23 O 4.617212 3.112086 2.948547 4.346035 5.563486 11 12 13 14 15 11 H 0.000000 12 H 2.632442 0.000000 13 H 4.113547 3.295044 0.000000 14 H 3.294884 4.113228 2.303249 0.000000 15 C 5.238939 4.628998 3.975645 4.590573 0.000000 16 C 3.846183 3.273333 3.470238 3.951125 1.510888 17 C 3.273405 3.846308 3.951041 3.470207 2.413499 18 C 4.629088 5.238899 4.589995 3.975474 2.286178 19 O 5.572048 5.571952 4.610808 4.611123 1.398612 20 H 4.128779 3.291119 4.330201 4.918237 2.152035 21 H 3.291405 4.129264 4.918356 4.330192 3.166900 22 O 5.280195 6.285458 5.470801 4.445097 3.403855 23 O 6.285549 5.280116 4.445735 5.471811 1.219909 16 17 18 19 20 16 C 0.000000 17 C 1.549382 0.000000 18 C 2.413491 1.510896 0.000000 19 O 2.399475 2.399481 1.398612 0.000000 20 H 1.121177 2.217174 3.167135 3.123675 0.000000 21 H 2.217167 1.121176 2.152044 3.123492 2.361463 22 O 3.625034 2.509439 1.219910 2.218667 4.332159 23 O 2.509426 3.625038 3.403859 2.218672 2.887029 21 22 23 21 H 0.000000 22 O 2.887212 0.000000 23 O 4.331804 4.417007 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961477 0.9012442 0.6733733 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2297785015 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159902898743 A.U. after 12 cycles Convg = 0.3301D-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 0.000006574 -0.000021992 -0.000022093 2 6 0.000142697 0.000018511 -0.000063768 3 6 0.000143255 -0.000015379 -0.000062820 4 6 0.000006245 0.000022556 -0.000020792 5 6 0.000020510 -0.000016025 0.000062369 6 6 0.000020658 0.000015560 0.000061346 7 1 0.000002155 -0.000003633 -0.000002417 8 1 -0.000021304 -0.000007245 -0.000010684 9 1 -0.000020489 0.000007375 -0.000010097 10 1 0.000002011 0.000003692 -0.000002080 11 1 0.000020422 0.000011560 0.000019976 12 1 0.000020835 -0.000012074 0.000019989 13 1 0.000046973 -0.000008882 -0.000020806 14 1 0.000045868 0.000008522 -0.000019783 15 6 0.000037223 -0.000041384 0.000015791 16 6 0.000042599 -0.000013455 -0.000066234 17 6 0.000043247 0.000012401 -0.000065737 18 6 0.000037500 0.000038963 0.000014839 19 8 -0.000355228 0.000000721 0.000160775 20 1 0.000004841 0.000002039 -0.000003341 21 1 0.000004803 -0.000002123 -0.000003135 22 8 -0.000124961 0.000019336 0.000006762 23 8 -0.000126433 -0.000019045 0.000011940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355228 RMS 0.000062876 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= -0.0000036390 Current lowest Hessian eigenvalue = 0.0001903950 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 -1.190960 1.289902 -0.030327 2 6 0 -1.104013 0.762258 1.408674 3 6 0 -1.104905 -0.763154 1.407788 4 6 0 -1.192169 -1.288972 -0.031860 5 6 0 -2.408281 -0.670617 -0.665696 6 6 0 -2.407683 0.673449 -0.664841 7 1 0 -1.217897 2.407632 -0.044168 8 1 0 -0.170542 1.152320 1.890786 9 1 0 -0.172004 -1.154882 1.889648 10 1 0 -1.220145 -2.406659 -0.047069 11 1 0 -3.196950 -1.314129 -1.064267 12 1 0 -3.195778 1.318173 -1.062587 13 1 0 -1.975093 1.151340 1.993815 14 1 0 -1.976572 -1.151902 1.992278 15 6 0 1.343519 1.142579 -0.177897 16 6 0 0.024284 0.775022 -0.816316 17 6 0 0.023681 -0.774275 -0.817019 18 6 0 1.342448 -1.143411 -0.178524 19 8 0 2.075837 -0.000850 0.156840 20 1 0 -0.000240 1.182495 -1.860281 21 1 0 -0.000820 -1.180771 -1.861364 22 8 0 1.878125 -2.209459 0.075879 23 8 0 1.880309 2.207996 0.076802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535152 0.000000 3 C 2.508111 1.525413 0.000000 4 C 2.578875 2.508078 1.535150 0.000000 5 C 2.393575 2.838531 2.450854 1.504340 0.000000 6 C 1.504340 2.450899 2.838459 2.393582 1.344067 7 H 1.118141 2.197948 3.489245 3.696714 3.358412 8 H 2.179646 1.120691 2.185260 3.271116 3.855668 9 H 3.271322 2.185270 1.120690 2.179659 3.430049 10 H 3.696714 3.489228 2.197953 1.118141 2.192762 11 H 3.445868 3.848013 3.285009 2.255137 1.093145 12 H 2.255139 3.285065 3.847911 3.445874 2.175537 13 H 2.175136 1.119177 2.183104 3.266719 3.252719 14 H 3.266577 2.183109 1.119177 2.175135 2.735477 15 C 2.543043 2.941473 3.484394 3.516174 4.195430 16 C 1.536131 2.494754 2.930477 2.520953 2.833713 17 C 2.520925 2.930245 2.494714 1.536125 2.438869 18 C 3.515840 3.483668 2.941177 2.543027 3.811671 19 O 3.517532 3.501551 3.501871 3.517774 4.607870 20 H 2.185882 3.475770 3.960570 3.297267 3.264923 21 H 3.297477 3.960498 3.475740 2.185888 2.736009 22 O 4.655759 4.415947 3.572709 3.207119 4.614243 23 O 3.207346 3.573543 4.417098 4.656255 5.218210 6 7 8 9 10 6 C 0.000000 7 H 2.192765 0.000000 8 H 3.430065 2.533143 0.000000 9 H 3.855706 4.186293 2.307203 0.000000 10 H 3.358415 4.814293 4.186082 2.533066 0.000000 11 H 2.175534 4.336907 4.896413 4.230990 2.477110 12 H 1.093144 2.477118 4.231073 4.896418 4.336908 13 H 2.735684 2.510975 1.807491 2.929273 4.170673 14 H 3.252390 4.170490 2.929417 1.807487 2.511083 15 C 3.811655 2.859912 2.563577 3.442366 4.380249 16 C 2.438796 2.191950 2.740203 3.329460 3.501920 17 C 2.833830 3.501906 3.328918 2.740292 2.191941 18 C 4.195351 4.379878 3.441157 2.563402 2.860063 19 O 4.607797 4.085324 3.063100 3.063854 4.085707 20 H 2.735688 2.506374 3.755052 4.422082 4.202135 21 H 3.265393 4.202394 4.421623 3.755006 2.506237 22 O 5.218043 5.560332 4.335029 2.933414 3.106973 23 O 4.614298 3.106987 2.934446 4.336744 5.560863 11 12 13 14 15 11 H 0.000000 12 H 2.632302 0.000000 13 H 4.113798 3.295376 0.000000 14 H 3.295164 4.113385 2.303243 0.000000 15 C 5.238027 4.628037 3.966056 4.582282 0.000000 16 C 3.847386 3.274822 3.469289 3.950274 1.510979 17 C 3.274911 3.847539 3.950174 3.469260 2.413458 18 C 4.628156 5.237982 4.581596 3.965898 2.285990 19 O 5.569389 5.569267 4.594785 4.595190 1.398487 20 H 4.133489 3.296389 4.330713 4.919096 2.153531 21 H 3.296725 4.134068 4.919238 4.330703 3.168480 22 O 5.278062 6.283691 5.460837 4.432798 3.403875 23 O 6.283786 5.277940 4.433462 5.462004 1.219889 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 C 2.413446 1.510988 0.000000 19 O 2.399558 2.399569 1.398490 0.000000 20 H 1.120936 2.217638 3.168748 3.127168 0.000000 21 H 2.217630 1.120936 2.153536 3.126958 2.363267 22 O 3.624895 2.509179 1.219889 2.218919 4.333858 23 O 2.509164 3.624903 3.403882 2.218926 2.887976 21 22 23 21 H 0.000000 22 O 2.888173 0.000000 23 O 4.333460 4.417456 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962437 0.9036170 0.6746202 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4048333302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159909055928 A.U. after 11 cycles Convg = 0.4953D-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 -0.000012898 -0.000005065 0.000015454 2 6 -0.000034585 0.000005623 0.000007149 3 6 -0.000033448 -0.000002504 0.000008232 4 6 -0.000012541 0.000005583 0.000017366 5 6 0.000009755 -0.000005419 -0.000006728 6 6 0.000009866 0.000004334 -0.000007928 7 1 -0.000000724 -0.000000920 0.000001213 8 1 -0.000012940 -0.000001664 0.000002200 9 1 -0.000012576 0.000002050 0.000002376 10 1 -0.000000689 0.000000968 0.000001559 11 1 0.000007970 0.000003618 0.000001091 12 1 0.000007847 -0.000003706 0.000000813 13 1 0.000003653 -0.000002145 -0.000006179 14 1 0.000003570 0.000002229 -0.000005757 15 6 0.000027838 -0.000010268 0.000004168 16 6 0.000009447 -0.000003228 0.000027473 17 6 0.000009403 0.000002687 0.000027747 18 6 0.000028180 0.000009158 0.000002840 19 8 -0.000030174 -0.000000301 -0.000035815 20 1 0.000000566 -0.000000222 0.000002486 21 1 0.000000432 0.000000156 0.000002561 22 8 0.000016822 0.000006177 -0.000033738 23 8 0.000015227 -0.000007142 -0.000028584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035815 RMS 0.000013525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047398 Magnitude of corrector gradient = 0.0000848891 Magnitude of analytic gradient = 0.0001123450 Magnitude of difference = 0.0000760197 Angle between gradients (degrees)= 42.5625 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 -1.190152 1.289885 -0.031468 2 6 0 -1.100207 0.762229 1.407408 3 6 0 -1.101138 -0.763204 1.406496 4 6 0 -1.191379 -1.288968 -0.033052 5 6 0 -2.408547 -0.670599 -0.664486 6 6 0 -2.407945 0.673459 -0.663595 7 1 0 -1.217087 2.407614 -0.045331 8 1 0 -0.165797 1.152268 1.887722 9 1 0 -0.167334 -1.154974 1.886577 10 1 0 -1.219367 -2.406652 -0.048333 11 1 0 -3.198058 -1.314066 -1.061428 12 1 0 -3.196876 1.318164 -1.059679 13 1 0 -1.970014 1.151307 1.994379 14 1 0 -1.971574 -1.151929 1.992770 15 6 0 1.342506 1.142540 -0.177884 16 6 0 0.024374 0.775005 -0.818709 17 6 0 0.023777 -0.774251 -0.819414 18 6 0 1.341426 -1.143353 -0.178473 19 8 0 2.073224 -0.000837 0.160236 20 1 0 0.000198 1.182952 -1.862367 21 1 0 -0.000333 -1.181215 -1.863458 22 8 0 1.876232 -2.209545 0.077107 23 8 0 1.878442 2.208106 0.077936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535211 0.000000 3 C 2.508154 1.525433 0.000000 4 C 2.578854 2.508116 1.535210 0.000000 5 C 2.393470 2.838573 2.450889 1.504190 0.000000 6 C 1.504189 2.450941 2.838489 2.393478 1.344058 7 H 1.118139 2.198045 3.489316 3.696691 3.358322 8 H 2.179800 1.120693 2.185286 3.271211 3.855715 9 H 3.271450 2.185297 1.120693 2.179816 3.430098 10 H 3.696691 3.489297 2.198051 1.118139 2.192641 11 H 3.445732 3.848004 3.284992 2.254983 1.093134 12 H 2.254986 3.285058 3.847886 3.445739 2.175504 13 H 2.175188 1.119143 2.183094 3.266755 3.252878 14 H 3.266590 2.183101 1.119144 2.175188 2.735623 15 C 2.541162 2.936773 3.480447 3.514794 4.194599 16 C 1.536204 2.494081 2.929914 2.520971 2.834195 17 C 2.520940 2.929650 2.494039 1.536197 2.439457 18 C 3.514420 3.479632 2.936454 2.541151 3.810775 19 O 3.514589 3.494048 3.494416 3.514864 4.605976 20 H 2.186450 3.475533 3.960547 3.297975 3.266899 21 H 3.298211 3.960462 3.475500 2.186455 2.738204 22 O 4.654085 4.411386 3.567059 3.204658 4.612770 23 O 3.204898 3.567969 4.412670 4.654637 5.216935 6 7 8 9 10 6 C 0.000000 7 H 2.192644 0.000000 8 H 3.430117 2.533337 0.000000 9 H 3.855759 4.186440 2.307243 0.000000 10 H 3.358325 4.814268 4.186196 2.533249 0.000000 11 H 2.175501 4.336774 4.896417 4.230997 2.476959 12 H 1.093133 2.476968 4.231091 4.896423 4.336775 13 H 2.735863 2.511100 1.807367 2.929199 4.170757 14 H 3.252496 4.170546 2.929367 1.807365 2.511225 15 C 3.810753 2.858233 2.557694 3.438050 4.379126 16 C 2.439374 2.191974 2.739207 3.328685 3.501901 17 C 2.834328 3.501887 3.328062 2.739318 2.191964 18 C 4.194512 4.378708 3.436679 2.557523 2.858413 19 O 4.605892 4.082773 3.054025 3.054896 4.083210 20 H 2.737845 2.506631 3.753886 4.421374 4.202775 21 H 3.267428 4.203067 4.420845 3.753843 2.506475 22 O 5.216754 5.558936 4.330126 2.926169 3.104403 23 O 4.612822 3.104399 2.927291 4.332054 5.559529 11 12 13 14 15 11 H 0.000000 12 H 2.632231 0.000000 13 H 4.113893 3.295497 0.000000 14 H 3.295251 4.113413 2.303237 0.000000 15 C 5.237584 4.627569 3.961261 4.578149 0.000000 16 C 3.848012 3.275598 3.468811 3.949847 1.511030 17 C 3.275698 3.848186 3.949735 3.468782 2.413440 18 C 4.627707 5.237536 4.577378 3.961103 2.285893 19 O 5.568074 5.567936 4.586860 4.587328 1.398422 20 H 4.135874 3.299072 4.330962 4.919516 2.154277 21 H 3.299447 4.136526 4.919676 4.330952 3.169261 22 O 5.276985 6.282789 5.455718 4.426503 3.403874 23 O 6.282890 5.276838 4.427210 5.457018 1.219878 16 17 18 19 20 16 C 0.000000 17 C 1.549256 0.000000 18 C 2.413426 1.511040 0.000000 19 O 2.399593 2.399607 1.398426 0.000000 20 H 1.120816 2.217871 3.169557 3.128852 0.000000 21 H 2.217861 1.120816 2.154280 3.128620 2.364168 22 O 3.624831 2.509065 1.219878 2.219033 4.334755 23 O 2.509048 3.624841 3.403882 2.219041 2.888514 21 22 23 21 H 0.000000 22 O 2.888728 0.000000 23 O 4.334317 4.417652 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963042 0.9048075 0.6752456 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4929131099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159905092227 A.U. after 11 cycles Convg = 0.2577D-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 -0.000019999 0.000004238 0.000035052 2 6 -0.000124397 -0.000001524 0.000044397 3 6 -0.000122963 0.000004711 0.000045600 4 6 -0.000019286 -0.000003730 0.000037376 5 6 0.000008466 0.000002176 -0.000041356 6 6 0.000008255 -0.000003295 -0.000042871 7 1 -0.000002001 0.000000668 0.000003188 8 1 -0.000007978 0.000001459 0.000009493 9 1 -0.000007861 -0.000000921 0.000009443 10 1 -0.000001874 -0.000000632 0.000003554 11 1 -0.000000549 -0.000002335 -0.000010130 12 1 -0.000000607 0.000002191 -0.000010395 13 1 -0.000019752 0.000001557 0.000001782 14 1 -0.000019266 -0.000001215 0.000001884 15 6 0.000019947 0.000007028 -0.000002492 16 6 -0.000008181 0.000002250 0.000074029 17 6 -0.000008634 -0.000002575 0.000074245 18 6 0.000020367 -0.000007454 -0.000004032 19 8 0.000135503 -0.000000882 -0.000127449 20 1 -0.000001767 -0.000001399 0.000005407 21 1 -0.000001960 0.000001331 0.000005415 22 8 0.000088175 -0.000002864 -0.000058754 23 8 0.000086363 0.000001216 -0.000053385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135503 RMS 0.000040188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000035061 Magnitude of corrector gradient = 0.0003307243 Magnitude of analytic gradient = 0.0003338268 Magnitude of difference = 0.0000477402 Angle between gradients (degrees)= 8.2218 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036977 Current lowest Hessian eigenvalue = 0.0000036200 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 = 6.01584 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000952 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 -6.01584 2 -0.10948 -5.94955 3 -0.10944 -5.81701 4 -0.10932 -5.55207 5 -0.10911 -5.28930 6 -0.10875 -5.02755 7 -0.10812 -4.76563 8 -0.10699 -4.50568 9 -0.10481 -4.24392 10 -0.10101 -3.97956 11 -0.09551 -3.71447 12 -0.08858 -3.44920 13 -0.08060 -3.18388 14 -0.07196 -2.91855 15 -0.06299 -2.65321 16 -0.05395 -2.38788 17 -0.04507 -2.12254 18 -0.03651 -1.85722 19 -0.02840 -1.59190 20 -0.02088 -1.32659 21 -0.01410 -1.06128 22 -0.00829 -0.79598 23 -0.00377 -0.53068 24 -0.00093 -0.26538 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 -0.01094 1.32629 31 -0.01356 1.59155 32 -0.01599 1.85683 33 -0.01820 2.12213 34 -0.02021 2.38745 35 -0.02203 2.65278 36 -0.02368 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 4.77542 44 -0.03265 5.04076 45 -0.03341 5.30609 46 -0.03412 5.57142 47 -0.03479 5.83676 48 -0.03540 6.10209 49 -0.03598 6.36742 50 -0.03652 6.63275 51 -0.03702 6.89808 52 -0.03750 7.16341 53 -0.03794 7.42874 54 -0.03836 7.69407 55 -0.03877 7.95940 56 -0.03915 8.22473 57 -0.03951 8.49007 58 -0.03986 8.75541 59 -0.04019 9.02075 60 -0.04050 9.28609 61 -0.04080 9.55143 62 -0.04109 9.81677 63 -0.04136 10.08212 64 -0.04162 10.34747 65 -0.04186 10.61281 66 -0.04210 10.87816 67 -0.04232 11.14351 68 -0.04252 11.40886 69 -0.04272 11.67421 70 -0.04290 11.93956 71 -0.04307 12.20491 72 -0.04323 12.47026 73 -0.04338 12.73560 74 -0.04352 13.00095 75 -0.04365 13.26630 76 -0.04377 13.53165 77 -0.04388 13.79700 78 -0.04399 14.06235 79 -0.04409 14.32770 80 -0.04418 14.59305 81 -0.04426 14.85840 82 -0.04434 15.12375 83 -0.04442 15.38911 84 -0.04449 15.65446 85 -0.04456 15.91982 86 -0.04462 16.18517 87 -0.04468 16.45052 88 -0.04473 16.71588 89 -0.04478 16.98123 90 -0.04483 17.24659 91 -0.04487 17.51194 92 -0.04491 17.77729 93 -0.04495 18.04265 -------------------------------------------------------------------------- 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 -1.190152 1.289885 -0.031468 2 6 0 -1.100207 0.762229 1.407408 3 6 0 -1.101138 -0.763204 1.406496 4 6 0 -1.191379 -1.288968 -0.033052 5 6 0 -2.408547 -0.670599 -0.664486 6 6 0 -2.407945 0.673459 -0.663595 7 1 0 -1.217087 2.407614 -0.045331 8 1 0 -0.165797 1.152268 1.887722 9 1 0 -0.167334 -1.154974 1.886577 10 1 0 -1.219367 -2.406652 -0.048333 11 1 0 -3.198058 -1.314066 -1.061428 12 1 0 -3.196876 1.318164 -1.059679 13 1 0 -1.970014 1.151307 1.994379 14 1 0 -1.971574 -1.151929 1.992770 15 6 0 1.342506 1.142540 -0.177884 16 6 0 0.024374 0.775005 -0.818709 17 6 0 0.023777 -0.774251 -0.819414 18 6 0 1.341426 -1.143353 -0.178473 19 8 0 2.073224 -0.000837 0.160236 20 1 0 0.000198 1.182952 -1.862367 21 1 0 -0.000333 -1.181215 -1.863458 22 8 0 1.876232 -2.209545 0.077107 23 8 0 1.878442 2.208106 0.077936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535211 0.000000 3 C 2.508154 1.525433 0.000000 4 C 2.578854 2.508116 1.535210 0.000000 5 C 2.393470 2.838573 2.450889 1.504190 0.000000 6 C 1.504189 2.450941 2.838489 2.393478 1.344058 7 H 1.118139 2.198045 3.489316 3.696691 3.358322 8 H 2.179800 1.120693 2.185286 3.271211 3.855715 9 H 3.271450 2.185297 1.120693 2.179816 3.430098 10 H 3.696691 3.489297 2.198051 1.118139 2.192641 11 H 3.445732 3.848004 3.284992 2.254983 1.093134 12 H 2.254986 3.285058 3.847886 3.445739 2.175504 13 H 2.175188 1.119143 2.183094 3.266755 3.252878 14 H 3.266590 2.183101 1.119144 2.175188 2.735623 15 C 2.541162 2.936773 3.480447 3.514794 4.194599 16 C 1.536204 2.494081 2.929914 2.520971 2.834195 17 C 2.520940 2.929650 2.494039 1.536197 2.439457 18 C 3.514420 3.479632 2.936454 2.541151 3.810775 19 O 3.514589 3.494048 3.494416 3.514864 4.605976 20 H 2.186450 3.475533 3.960547 3.297975 3.266899 21 H 3.298211 3.960462 3.475500 2.186455 2.738204 22 O 4.654085 4.411386 3.567059 3.204658 4.612770 23 O 3.204898 3.567969 4.412670 4.654637 5.216935 6 7 8 9 10 6 C 0.000000 7 H 2.192644 0.000000 8 H 3.430117 2.533337 0.000000 9 H 3.855759 4.186440 2.307243 0.000000 10 H 3.358325 4.814268 4.186196 2.533249 0.000000 11 H 2.175501 4.336774 4.896417 4.230997 2.476959 12 H 1.093133 2.476968 4.231091 4.896423 4.336775 13 H 2.735863 2.511100 1.807367 2.929199 4.170757 14 H 3.252496 4.170546 2.929367 1.807365 2.511225 15 C 3.810753 2.858233 2.557694 3.438050 4.379126 16 C 2.439374 2.191974 2.739207 3.328685 3.501901 17 C 2.834328 3.501887 3.328062 2.739318 2.191964 18 C 4.194512 4.378708 3.436679 2.557523 2.858413 19 O 4.605892 4.082773 3.054025 3.054896 4.083210 20 H 2.737845 2.506631 3.753886 4.421374 4.202775 21 H 3.267428 4.203067 4.420845 3.753843 2.506475 22 O 5.216754 5.558936 4.330126 2.926169 3.104403 23 O 4.612822 3.104399 2.927291 4.332054 5.559529 11 12 13 14 15 11 H 0.000000 12 H 2.632231 0.000000 13 H 4.113893 3.295497 0.000000 14 H 3.295251 4.113413 2.303237 0.000000 15 C 5.237584 4.627569 3.961261 4.578149 0.000000 16 C 3.848012 3.275598 3.468811 3.949847 1.511030 17 C 3.275698 3.848186 3.949735 3.468782 2.413440 18 C 4.627707 5.237536 4.577378 3.961103 2.285893 19 O 5.568074 5.567936 4.586860 4.587328 1.398422 20 H 4.135874 3.299072 4.330962 4.919516 2.154277 21 H 3.299447 4.136526 4.919676 4.330952 3.169261 22 O 5.276985 6.282789 5.455718 4.426503 3.403874 23 O 6.282890 5.276838 4.427210 5.457018 1.219878 16 17 18 19 20 16 C 0.000000 17 C 1.549256 0.000000 18 C 2.413426 1.511040 0.000000 19 O 2.399593 2.399607 1.398426 0.000000 20 H 1.120816 2.217871 3.169557 3.128852 0.000000 21 H 2.217861 1.120816 2.154280 3.128620 2.364168 22 O 3.624831 2.509065 1.219878 2.219033 4.334755 23 O 2.509048 3.624841 3.403882 2.219041 2.888514 21 22 23 21 H 0.000000 22 O 2.888728 0.000000 23 O 4.334317 4.417652 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2963042 0.9048075 0.6752456 ********************************************************************** 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 -0.56740 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 0.12753 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 4.164669 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164674 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067146 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163451 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 0.902672 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902657 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877447 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854452 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854450 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 0.901322 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901324 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.694815 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136836 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136824 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694813 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 0.857528 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857534 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255018 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255015 Mulliken atomic charges: 1 1 C -0.067148 2 C -0.164669 3 C -0.164674 4 C -0.067146 5 C -0.163451 6 C -0.163451 7 H 0.122554 8 H 0.097328 9 H 0.097343 10 H 0.122553 11 H 0.145548 12 H 0.145550 13 H 0.098678 14 H 0.098676 15 C 0.305185 16 C -0.136836 17 C -0.136824 18 C 0.305187 19 O -0.249308 20 H 0.142472 21 H 0.142466 22 O -0.255018 23 O -0.255015 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055406 2 C 0.031336 3 C 0.031344 4 C 0.055407 5 C -0.017902 6 C -0.017901 15 C 0.305185 16 C 0.005636 17 C 0.005643 18 C 0.305187 19 O -0.249308 22 O -0.255018 23 O -0.255015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.067148 2 C -0.164669 3 C -0.164674 4 C -0.067146 5 C -0.163451 6 C -0.163451 7 H 0.122554 8 H 0.097328 9 H 0.097343 10 H 0.122553 11 H 0.145548 12 H 0.145550 13 H 0.098678 14 H 0.098676 15 C 0.305185 16 C -0.136836 17 C -0.136824 18 C 0.305187 19 O -0.249308 20 H 0.142472 21 H 0.142466 22 O -0.255018 23 O -0.255015 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055406 2 C 0.031336 3 C 0.031344 4 C 0.055407 5 C -0.017902 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 0.305185 16 C 0.005636 17 C 0.005643 18 C 0.305187 19 O -0.249308 20 H 0.000000 21 H 0.000000 22 O -0.255018 23 O -0.255015 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9684 Y= 0.0025 Z= -1.6982 Tot= 5.2506 N-N= 4.754929131099D+02 E-N=-8.525936788175D+02 KE=-4.740498920428D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.127 0.016 94.388 9.039 0.014 39.485 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019999 0.000004238 0.000035052 2 6 -0.000124397 -0.000001524 0.000044397 3 6 -0.000122963 0.000004711 0.000045600 4 6 -0.000019286 -0.000003730 0.000037376 5 6 0.000008466 0.000002176 -0.000041356 6 6 0.000008255 -0.000003295 -0.000042871 7 1 -0.000002001 0.000000668 0.000003188 8 1 -0.000007978 0.000001459 0.000009493 9 1 -0.000007861 -0.000000921 0.000009443 10 1 -0.000001874 -0.000000632 0.000003554 11 1 -0.000000549 -0.000002335 -0.000010130 12 1 -0.000000607 0.000002191 -0.000010395 13 1 -0.000019752 0.000001557 0.000001782 14 1 -0.000019266 -0.000001215 0.000001884 15 6 0.000019947 0.000007028 -0.000002492 16 6 -0.000008181 0.000002250 0.000074029 17 6 -0.000008634 -0.000002575 0.000074245 18 6 0.000020367 -0.000007454 -0.000004032 19 8 0.000135503 -0.000000882 -0.000127449 20 1 -0.000001767 -0.000001399 0.000005407 21 1 -0.000001960 0.000001331 0.000005415 22 8 0.000088175 -0.000002864 -0.000058754 23 8 0.000086363 0.000001216 -0.000053385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135503 RMS 0.000040188 This type of calculation cannot be archived. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 11 minutes 17.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 15:03:38 2012.