Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67400/Gau-26657.inp -scrdir=/home/scan-user-1/run/67400/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26658. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3055488.cx1b/rwf ---------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 geom=connectivity ---------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------------------- D&A_TS_ENDO_ahl10_IRC --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.30311 -1.35744 0.29635 C -2.40162 -0.76167 -0.51613 C -2.40215 0.76129 -0.51559 C -1.30434 1.35721 0.29764 C -0.84644 0.69825 1.43624 C -0.84592 -0.69904 1.43567 H -1.15315 -2.44448 0.19107 H -2.35231 -1.14413 -1.57025 H -2.35281 1.14455 -1.56941 H -1.1544 2.44426 0.19263 H -0.34939 1.25379 2.24599 H -0.34859 -1.25493 2.245 H -3.37606 -1.13027 -0.08866 H -3.37698 1.12892 -0.08816 C 1.46694 1.13986 -0.24343 C 0.27736 0.70416 -1.02619 C 0.27747 -0.70427 -1.02595 C 1.46734 -1.13937 -0.24304 O 2.1551 0.0004 0.21846 H -0.143 1.3489 -1.80209 H -0.14189 -1.34912 -1.80239 O 1.95 -2.21924 0.05813 O 1.94932 2.21992 0.05751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303112 -1.357436 0.296349 2 6 0 -2.401620 -0.761673 -0.516131 3 6 0 -2.402146 0.761293 -0.515587 4 6 0 -1.304341 1.357211 0.297643 5 6 0 -0.846439 0.698250 1.436236 6 6 0 -0.845917 -0.699036 1.435669 7 1 0 -1.153153 -2.444478 0.191068 8 1 0 -2.352307 -1.144125 -1.570252 9 1 0 -2.352811 1.144549 -1.569411 10 1 0 -1.154399 2.444260 0.192631 11 1 0 -0.349386 1.253794 2.245990 12 1 0 -0.348587 -1.254934 2.245002 13 1 0 -3.376060 -1.130269 -0.088662 14 1 0 -3.376980 1.128921 -0.088156 15 6 0 1.466941 1.139859 -0.243429 16 6 0 0.277362 0.704157 -1.026192 17 6 0 0.277472 -0.704272 -1.025955 18 6 0 1.467338 -1.139373 -0.243037 19 8 0 2.155100 0.000397 0.218463 20 1 0 -0.142997 1.348902 -1.802090 21 1 0 -0.141893 -1.349124 -1.802386 22 8 0 1.949999 -2.219235 0.058132 23 8 0 1.949319 2.219916 0.057514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490563 0.000000 3 C 2.521136 1.522966 0.000000 4 C 2.714648 2.521095 1.490516 0.000000 5 C 2.394522 2.891660 2.496760 1.392946 0.000000 6 C 1.393043 2.496730 2.891679 2.394453 1.397286 7 H 1.102376 2.211478 3.512309 3.806186 3.394298 8 H 2.151862 1.122440 2.178398 3.293015 3.834182 9 H 3.292849 2.178408 1.122437 2.151838 3.391497 10 H 3.806017 3.512251 2.211521 1.102355 2.165628 11 H 3.395470 3.987867 3.476016 2.172255 1.100633 12 H 2.172297 3.475932 3.987873 3.395434 2.171839 13 H 2.120602 1.126111 2.169972 3.260185 3.473871 14 H 3.260482 2.169985 1.126121 2.120564 2.985446 15 C 3.768426 4.319254 3.897078 2.831961 2.892753 16 C 2.914992 3.096089 2.728323 2.163516 2.706754 17 C 2.161795 2.727774 3.096564 2.916120 3.048381 18 C 2.830880 3.896931 4.319690 3.769280 3.398585 19 O 3.716047 4.678042 4.678278 3.716846 3.313489 20 H 3.615740 3.348073 2.665357 2.399514 3.377119 21 H 2.398580 2.665693 3.349396 3.617410 3.895741 22 O 3.373748 4.625025 5.306022 4.841390 4.269772 23 O 4.840743 5.305621 4.625070 3.374644 3.468804 6 7 8 9 10 6 C 0.000000 7 H 2.165639 0.000000 8 H 3.391589 2.496224 0.000000 9 H 3.834063 4.173677 2.288674 0.000000 10 H 3.394203 4.888738 4.173637 2.496043 0.000000 11 H 2.171798 4.306502 4.932080 4.310792 2.506300 12 H 1.100627 2.506190 4.310839 4.931955 4.306460 13 H 2.985158 2.597443 1.800936 2.900768 4.218075 14 H 3.474154 4.218122 2.900569 1.800912 2.597850 15 C 3.398561 4.461071 4.643673 4.043359 2.960242 16 C 3.048191 3.666333 3.259955 2.721551 2.561919 17 C 2.705850 2.560498 2.721299 3.260655 3.667214 18 C 2.891902 2.959513 4.043663 4.644255 4.461585 19 O 3.313141 4.113721 4.982585 4.982654 4.114112 20 H 3.895026 4.402593 3.339159 2.231407 2.490312 21 H 3.376872 2.489238 2.232004 3.340784 4.403978 22 O 3.467818 3.114155 4.724122 5.698957 5.603888 23 O 4.270004 5.603547 5.698279 4.723518 3.114748 11 12 13 14 15 11 H 0.000000 12 H 2.508728 0.000000 13 H 4.505010 3.824542 0.000000 14 H 3.824939 4.505281 2.259190 0.000000 15 C 3.083704 3.901726 5.350896 4.846421 0.000000 16 C 3.376698 3.864008 4.194231 3.796650 1.489178 17 C 3.864272 3.375550 3.795825 4.194649 2.329807 18 C 3.901665 3.082414 4.845866 5.351314 2.279232 19 O 3.457502 3.457046 5.653889 5.654334 1.409000 20 H 4.054454 4.816761 4.419821 3.666689 2.250561 21 H 4.817425 4.053757 3.666686 4.420982 3.348691 22 O 4.704872 3.315988 5.438226 6.293509 3.407022 23 O 3.317659 4.705322 6.293232 5.438837 1.220565 16 17 18 19 20 16 C 0.000000 17 C 1.408429 0.000000 18 C 2.329802 1.489313 0.000000 19 O 2.360158 2.360216 1.408927 0.000000 20 H 1.092893 2.234883 3.348931 3.344002 0.000000 21 H 2.234774 1.092953 2.250598 3.343832 2.698026 22 O 3.538318 2.503538 1.220560 2.234846 4.535709 23 O 2.503474 3.538340 3.406972 2.234841 2.931651 21 22 23 21 H 0.000000 22 O 2.931660 0.000000 23 O 4.535465 4.439151 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578254 0.8579866 0.6508729 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6136898158 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) = -0.515047532438E-01 A.U. after 16 cycles Convg = 0.8596D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.48D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55275 -1.45885 -1.44115 -1.36648 -1.22988 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81050 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45831 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03571 -0.02015 0.02874 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06913 0.09389 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14625 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16198 0.17503 0.18344 0.19152 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083612 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150447 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150264 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 0.861292 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847297 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 0.900625 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900606 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678834 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206526 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678911 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 6.258665 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826695 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826724 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265229 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265251 Mulliken atomic charges: 1 1 C -0.083612 2 C -0.140018 3 C -0.140040 4 C -0.083388 5 C -0.150447 6 C -0.150264 7 H 0.138708 8 H 0.090080 9 H 0.090099 10 H 0.138735 11 H 0.152703 12 H 0.152703 13 H 0.099375 14 H 0.099394 15 C 0.321166 16 C -0.207193 17 C -0.206526 18 C 0.321089 19 O -0.258665 20 H 0.173305 21 H 0.173276 22 O -0.265229 23 O -0.265251 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055096 2 C 0.049436 3 C 0.049453 4 C 0.055347 5 C 0.002256 6 C 0.002439 15 C 0.321166 16 C -0.033887 17 C -0.033250 18 C 0.321089 19 O -0.258665 22 O -0.265229 23 O -0.265251 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.067627 2 C -0.041724 3 C -0.042028 4 C -0.065979 5 C -0.189552 6 C -0.188515 7 H 0.098291 8 H 0.036051 9 H 0.036095 10 H 0.098153 11 H 0.147427 12 H 0.147435 13 H 0.050479 14 H 0.050535 15 C 1.115346 16 C -0.151506 17 C -0.149461 18 C 1.114702 19 O -0.809718 20 H 0.116885 21 H 0.116740 22 O -0.710932 23 O -0.711097 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030664 2 C 0.044806 3 C 0.044602 4 C 0.032174 5 C -0.042126 6 C -0.041080 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 1.115346 16 C -0.034621 17 C -0.032722 18 C 1.114702 19 O -0.809718 20 H 0.000000 21 H 0.000000 22 O -0.710932 23 O -0.711097 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8569 Y= -0.0019 Z= -1.9280 Tot= 6.1661 N-N= 4.686136898158D+02 E-N=-8.394308753330D+02 KE=-4.711688030281D+01 Exact polarizability: 98.577 -0.005 121.607 -0.828 -0.010 82.620 Approx polarizability: 66.311 -0.005 116.045 -0.789 -0.017 72.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086909 -0.000002678 0.000112586 2 6 0.000019619 -0.000001381 -0.000011998 3 6 0.000018455 0.000001809 -0.000003165 4 6 -0.000024595 -0.000011641 0.000040750 5 6 -0.000008615 0.000038185 -0.000014067 6 6 -0.000023010 -0.000052106 -0.000022769 7 1 0.000010627 0.000004400 -0.000010349 8 1 -0.000001136 0.000002206 0.000004327 9 1 -0.000000789 -0.000000330 0.000000864 10 1 0.000001561 -0.000002797 -0.000007188 11 1 0.000005205 0.000001346 -0.000002037 12 1 0.000007040 0.000001647 0.000001384 13 1 0.000000850 0.000001499 0.000003511 14 1 0.000002627 -0.000002531 0.000003860 15 6 -0.000014091 -0.000005953 0.000008998 16 6 0.000025426 -0.000044630 -0.000017861 17 6 0.000078712 0.000057312 -0.000074620 18 6 -0.000021655 0.000012758 -0.000008689 19 8 -0.000000184 0.000003792 -0.000002221 20 1 0.000002225 0.000001911 -0.000005819 21 1 0.000003276 0.000001120 0.000001951 22 8 0.000003181 -0.000006113 0.000002315 23 8 0.000002181 0.000002174 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112586 RMS 0.000026551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372518 -1.353488 0.271635 2 6 0 -2.484211 -0.761751 -0.527562 3 6 0 -2.484740 0.761342 -0.527018 4 6 0 -1.373785 1.353260 0.272962 5 6 0 -0.927354 0.693478 1.427917 6 6 0 -0.926831 -0.694292 1.427351 7 1 0 -1.231942 -2.443221 0.178206 8 1 0 -2.438550 -1.143499 -1.582329 9 1 0 -2.439044 1.143895 -1.581488 10 1 0 -1.233156 2.442977 0.179746 11 1 0 -0.442790 1.256479 2.240066 12 1 0 -0.441991 -1.257662 2.239071 13 1 0 -3.455680 -1.131585 -0.095727 14 1 0 -3.456616 1.130203 -0.095234 15 6 0 1.383723 1.139852 -0.255112 16 6 0 0.183274 0.710532 -1.025361 17 6 0 0.183353 -0.710692 -1.025102 18 6 0 1.384120 -1.139396 -0.254711 19 8 0 2.072267 0.000381 0.205645 20 1 0 -0.210100 1.342678 -1.827202 21 1 0 -0.208967 -1.342912 -1.827496 22 8 0 1.868263 -2.219002 0.046577 23 8 0 1.867581 2.219654 0.045959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491554 0.000000 3 C 2.519404 1.523094 0.000000 4 C 2.706749 2.519356 1.491494 0.000000 5 C 2.392745 2.892299 2.500366 1.403046 0.000000 6 C 1.403159 2.500334 2.892319 2.392667 1.387770 7 H 1.102728 2.212155 3.512274 3.800312 3.390197 8 H 2.148885 1.122654 2.178127 3.287801 3.836637 9 H 3.287624 2.178139 1.122650 2.148859 3.397736 10 H 3.800133 3.512222 2.212210 1.102700 2.170758 11 H 3.398683 3.987533 3.474403 2.178445 1.100618 12 H 2.178501 3.474312 3.987537 3.398638 2.168062 13 H 2.126913 1.125615 2.170693 3.262617 3.470559 14 H 3.262941 2.170707 1.125628 2.126853 2.984608 15 C 3.753808 4.318708 3.896436 2.815716 2.893599 16 C 2.891862 3.087215 2.714632 2.126775 2.693021 17 C 2.124959 2.714047 3.087668 2.893017 3.036884 18 C 2.814591 3.896287 4.319148 3.754706 3.396112 19 O 3.701872 4.677599 4.677838 3.702713 3.312409 20 H 3.609106 3.359950 2.683732 2.401033 3.395838 21 H 2.400065 2.684085 3.361291 3.610827 3.906492 22 O 3.361907 4.625716 5.306609 4.829408 4.266862 23 O 4.828718 5.306204 4.625762 3.362830 3.471409 6 7 8 9 10 6 C 0.000000 7 H 2.170762 0.000000 8 H 3.397831 2.498933 0.000000 9 H 3.836514 4.173850 2.287394 0.000000 10 H 3.390104 4.886198 4.173810 2.498746 0.000000 11 H 2.168020 4.308343 4.934943 4.313002 2.505469 12 H 1.100611 2.505342 4.313048 4.934812 4.308304 13 H 2.984303 2.596236 1.801300 2.901524 4.218174 14 H 3.470858 4.218211 2.901316 1.801275 2.596683 15 C 3.396091 4.457340 4.645963 4.046337 2.955552 16 C 3.036719 3.660269 3.259081 2.715443 2.541637 17 C 2.692082 2.540210 2.715180 3.259759 3.661117 18 C 2.892740 2.954853 4.046652 4.646541 4.457834 19 O 3.312058 4.109713 4.985257 4.985318 4.110080 20 H 3.905774 4.404413 3.347690 2.251240 2.507018 21 H 3.395595 2.505992 2.251869 3.349325 4.405785 22 O 3.470422 3.111088 4.728497 5.701979 5.600944 23 O 4.267091 5.600619 5.701306 4.727882 3.111646 11 12 13 14 15 11 H 0.000000 12 H 2.514142 0.000000 13 H 4.498476 3.814380 0.000000 14 H 3.814803 4.498760 2.261789 0.000000 15 C 3.094457 3.911810 5.348332 4.842988 0.000000 16 C 3.369426 3.862805 4.183252 3.780219 1.489523 17 C 3.863048 3.368243 3.779345 4.183649 2.336298 18 C 3.911743 3.093156 4.842416 5.348760 2.279249 19 O 3.470181 3.469724 5.650696 5.651156 1.408823 20 H 4.074831 4.832196 4.433257 3.685746 2.247861 21 H 4.832864 4.074130 3.685760 4.434440 3.342630 22 O 4.715011 3.326932 5.435724 6.292187 3.407007 23 O 3.328607 4.715463 6.291898 5.436351 1.220956 16 17 18 19 20 16 C 0.000000 17 C 1.421224 0.000000 18 C 2.336273 1.489675 0.000000 19 O 2.363892 2.363971 1.408747 0.000000 20 H 1.094212 2.239308 3.342897 3.338177 0.000000 21 H 2.239175 1.094282 2.247887 3.337982 2.685591 22 O 3.545478 2.502482 1.220949 2.234409 4.529482 23 O 2.502412 3.545521 3.406957 2.234405 2.931651 21 22 23 21 H 0.000000 22 O 2.931649 0.000000 23 O 4.529212 4.438656 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2599112 0.8601079 0.6519719 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8134170089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523697853180E-01 A.U. after 14 cycles Convg = 0.4545D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.30D-03 Max=7.42D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=3.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.50D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.08D-05 Max=5.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.96D-06 Max=1.09D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.86D-06 Max=1.84D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.68D-07 Max=2.84D-06 LinEq1: Iter= 9 NonCon= 14 RMS=6.88D-08 Max=8.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=9.70D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=6.93D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007429031 0.002183605 -0.008175045 2 6 -0.000386124 -0.000069787 0.000053402 3 6 -0.000389533 0.000069653 0.000062285 4 6 0.007467601 -0.002182706 -0.008228385 5 6 0.000784077 -0.002649937 0.002096825 6 6 0.000769898 0.002634883 0.002087643 7 1 0.000091999 0.000100454 -0.000023018 8 1 -0.000192830 0.000037870 -0.000011663 9 1 -0.000191984 -0.000035972 -0.000015181 10 1 0.000084515 -0.000098185 -0.000020960 11 1 -0.000633065 0.000103826 0.000217963 12 1 -0.000631235 -0.000101533 0.000220838 13 1 0.000122274 -0.000051037 0.000186988 14 1 0.000123181 0.000049736 0.000186712 15 6 -0.000510897 0.000061882 -0.000084577 16 6 -0.007491002 0.004664208 0.006855378 17 6 -0.007455583 -0.004662747 0.006811129 18 6 -0.000520053 -0.000056418 -0.000097421 19 8 -0.000615907 0.000002809 -0.001083055 20 1 0.000910659 -0.000584694 -0.000378603 21 1 0.000913017 0.000589238 -0.000369099 22 8 0.000162132 0.000260298 -0.000145077 23 8 0.000159828 -0.000265445 -0.000147079 ------------------------------------------------------------------- Cartesian Forces: Max 0.008228385 RMS 0.002781829 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 0.25883 # 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 -1.360107 -1.349752 0.258184 2 6 0 -2.484885 -0.761828 -0.527471 3 6 0 -2.485408 0.761413 -0.526927 4 6 0 -1.361289 1.349506 0.259424 5 6 0 -0.926134 0.688918 1.431178 6 6 0 -0.925634 -0.689747 1.430630 7 1 0 -1.230271 -2.442221 0.177749 8 1 0 -2.442384 -1.142756 -1.582880 9 1 0 -2.442909 1.143147 -1.582049 10 1 0 -1.231519 2.441978 0.179273 11 1 0 -0.454783 1.259368 2.245578 12 1 0 -0.453973 -1.260531 2.244612 13 1 0 -3.453591 -1.132790 -0.091933 14 1 0 -3.454496 1.131409 -0.091394 15 6 0 1.382792 1.139845 -0.255347 16 6 0 0.171085 0.717566 -1.013478 17 6 0 0.171226 -0.717706 -1.013291 18 6 0 1.383190 -1.139385 -0.254976 19 8 0 2.071503 0.000385 0.204317 20 1 0 -0.194696 1.335599 -1.840148 21 1 0 -0.193564 -1.335804 -1.840416 22 8 0 1.868506 -2.218743 0.046435 23 8 0 1.867828 2.219400 0.045817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492660 0.000000 3 C 2.517880 1.523240 0.000000 4 C 2.699259 2.517817 1.492597 0.000000 5 C 2.391740 2.893211 2.504150 1.413770 0.000000 6 C 1.413862 2.504121 2.893232 2.391668 1.378665 7 H 1.103094 2.212490 3.512151 3.794869 3.386386 8 H 2.145620 1.122853 2.177784 3.282410 3.839086 9 H 3.282296 2.177803 1.122858 2.145579 3.403890 10 H 3.794731 3.512091 2.212523 1.103068 2.175717 11 H 3.402478 3.987022 3.472489 2.185105 1.100379 12 H 2.185163 3.472427 3.987031 3.402424 2.164477 13 H 2.133619 1.125033 2.171313 3.265421 3.467927 14 H 3.265705 2.171326 1.125041 2.133578 2.984399 15 C 3.739693 4.318487 3.896144 2.799808 2.894623 16 C 2.869753 3.078796 2.701039 2.089928 2.679749 17 C 2.088328 2.700535 3.079293 2.870848 3.026254 18 C 2.798797 3.895998 4.318916 3.740501 3.393933 19 O 3.688051 4.677302 4.677534 3.688798 3.311359 20 H 3.601707 3.371540 2.702147 2.401944 3.413909 21 H 2.401071 2.702485 3.372851 3.603305 3.916566 22 O 3.350213 4.626444 5.307226 4.817608 4.264038 23 O 4.817003 5.306834 4.626492 3.351051 3.473878 6 7 8 9 10 6 C 0.000000 7 H 2.175702 0.000000 8 H 3.403967 2.501528 0.000000 9 H 3.838993 4.173996 2.285903 0.000000 10 H 3.386320 4.884199 4.173930 2.501337 0.000000 11 H 2.164461 4.310344 4.937392 4.314728 2.504296 12 H 1.100374 2.504187 4.314781 4.937294 4.310310 13 H 2.984134 2.594319 1.801544 2.902036 4.217834 14 H 3.468186 4.217872 2.901849 1.801527 2.594702 15 C 3.393929 4.454982 4.648072 4.049215 2.952806 16 C 3.026052 3.656101 3.258103 2.708756 2.522608 17 C 2.678924 2.521254 2.708515 3.258828 3.656980 18 C 2.893805 2.952086 4.049488 4.648667 4.455495 19 O 3.311036 4.107157 4.987586 4.987678 4.107549 20 H 3.915902 4.406387 3.355671 2.271148 2.525299 21 H 3.413658 2.524264 2.271736 3.357307 4.407736 22 O 3.472901 3.109599 4.732461 5.704610 5.599118 23 O 4.264303 5.598780 5.703917 4.731884 3.110193 11 12 13 14 15 11 H 0.000000 12 H 2.519900 0.000000 13 H 4.492129 3.804401 0.000000 14 H 3.804745 4.492376 2.264199 0.000000 15 C 3.105735 3.922410 5.346230 4.840073 0.000000 16 C 3.362545 3.862475 4.172690 3.763821 1.490408 17 C 3.862762 3.361467 3.763043 4.173126 2.343686 18 C 3.922363 3.104478 4.839533 5.346631 2.279230 19 O 3.483376 3.482921 5.647877 5.648303 1.408539 20 H 4.094706 4.846894 4.446301 3.704879 2.244634 21 H 4.847525 4.094012 3.704887 4.447460 3.335593 22 O 4.725586 3.338272 5.433522 6.291015 3.406920 23 O 3.339930 4.726032 6.290760 5.434123 1.221229 16 17 18 19 20 16 C 0.000000 17 C 1.435272 0.000000 18 C 2.343670 1.490540 0.000000 19 O 2.368325 2.368391 1.408475 0.000000 20 H 1.095055 2.243580 3.335872 3.331410 0.000000 21 H 2.243463 1.095104 2.244627 3.331195 2.671404 22 O 3.553388 2.501378 1.221227 2.233980 4.522096 23 O 2.501310 3.553416 3.406874 2.233973 2.931208 21 22 23 21 H 0.000000 22 O 2.931197 0.000000 23 O 4.521802 4.438144 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617596 0.8620978 0.6529883 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9935946211 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.550694908667E-01 A.U. after 14 cycles Convg = 0.3761D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=3.78D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.70D-03 Max=6.87D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.65D-03 Max=2.87D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.05D-04 Max=5.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.60D-05 Max=5.72D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.21D-06 Max=6.54D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.19D-06 Max=9.61D-06 LinEq1: Iter= 8 NonCon= 49 RMS=2.04D-07 Max=2.18D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.07D-08 Max=4.07D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.03D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=7.02D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.48 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 0.015435223 0.004690250 -0.016271074 2 6 -0.000761451 -0.000097769 0.000087066 3 6 -0.000760384 0.000093099 0.000085662 4 6 0.015442274 -0.004680106 -0.016283609 5 6 0.001425310 -0.004602874 0.003668391 6 6 0.001416219 0.004596517 0.003677705 7 1 0.000163520 0.000179492 -0.000039899 8 1 -0.000414582 0.000083106 -0.000051728 9 1 -0.000415592 -0.000083736 -0.000051952 10 1 0.000166884 -0.000180900 -0.000043082 11 1 -0.001297756 0.000265226 0.000507971 12 1 -0.001297526 -0.000266367 0.000508749 13 1 0.000250172 -0.000132523 0.000404472 14 1 0.000250901 0.000132285 0.000405703 15 6 -0.001114193 0.000093408 -0.000119652 16 6 -0.015091878 0.008481471 0.014209669 17 6 -0.015091929 -0.008484007 0.014201281 18 6 -0.001114062 -0.000092384 -0.000128404 19 8 -0.001244021 0.000000764 -0.002273008 20 1 0.001642758 -0.000962375 -0.000954589 21 1 0.001642881 0.000963987 -0.000954962 22 8 0.000382794 0.000519445 -0.000292962 23 8 0.000384438 -0.000516010 -0.000291751 ------------------------------------------------------------------- Cartesian Forces: Max 0.016283609 RMS 0.005585178 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 = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 0.51758 # 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 -1.347341 -1.345851 0.244765 2 6 0 -2.485461 -0.761892 -0.527398 3 6 0 -2.485984 0.761473 -0.526855 4 6 0 -1.348522 1.345615 0.246000 5 6 0 -0.924987 0.685084 1.434095 6 6 0 -0.924493 -0.685919 1.433554 7 1 0 -1.228672 -2.440932 0.177231 8 1 0 -2.446514 -1.141953 -1.583443 9 1 0 -2.447047 1.142339 -1.582616 10 1 0 -1.229885 2.440683 0.178725 11 1 0 -0.467435 1.262397 2.251085 12 1 0 -0.466623 -1.263571 2.250121 13 1 0 -3.451109 -1.134179 -0.087790 14 1 0 -3.452012 1.132797 -0.087242 15 6 0 1.381818 1.139868 -0.255398 16 6 0 0.158718 0.724308 -1.001553 17 6 0 0.158854 -0.724452 -1.001369 18 6 0 1.382216 -1.139408 -0.255033 19 8 0 2.070744 0.000385 0.202877 20 1 0 -0.179969 1.327899 -1.851489 21 1 0 -0.178828 -1.328081 -1.851750 22 8 0 1.868762 -2.218439 0.046248 23 8 0 1.868086 2.219098 0.045631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494176 0.000000 3 C 2.516490 1.523366 0.000000 4 C 2.691466 2.516418 1.494104 0.000000 5 C 2.391148 2.894179 2.507562 1.423816 0.000000 6 C 1.423914 2.507533 2.894201 2.391070 1.371003 7 H 1.103560 2.212509 3.511691 3.789067 3.382885 8 H 2.142919 1.123029 2.177376 3.277261 3.841698 9 H 3.277158 2.177397 1.123034 2.142875 3.409734 10 H 3.788931 3.511633 2.212549 1.103529 2.179689 11 H 3.406246 3.986244 3.470218 2.191713 1.100053 12 H 2.191777 3.470158 3.986254 3.406185 2.161771 13 H 2.140383 1.124424 2.172037 3.268282 3.465133 14 H 3.268572 2.172050 1.124433 2.140330 2.983415 15 C 3.725221 4.318162 3.895737 2.783611 2.895266 16 C 2.847294 3.070065 2.687224 2.052847 2.666146 17 C 2.051246 2.686718 3.070555 2.848383 3.015459 18 C 2.782606 3.895591 4.318589 3.726030 3.391918 19 O 3.673882 4.676898 4.677129 3.674627 3.310456 20 H 3.592489 3.381677 2.719044 2.401102 3.429770 21 H 2.400231 2.719381 3.382980 3.594077 3.925094 22 O 3.338284 4.627079 5.307744 4.805548 4.261643 23 O 4.804943 5.307356 4.627130 3.339114 3.475958 6 7 8 9 10 6 C 0.000000 7 H 2.179666 0.000000 8 H 3.409807 2.504089 0.000000 9 H 3.841611 4.173887 2.284292 0.000000 10 H 3.382824 4.881616 4.173811 2.503897 0.000000 11 H 2.161757 4.312192 4.939763 4.316311 2.502871 12 H 1.100050 2.502752 4.316361 4.939671 4.312163 13 H 2.983155 2.591731 1.801735 2.902616 4.217168 14 H 3.465385 4.217194 2.902435 1.801718 2.592133 15 C 3.391921 4.452410 4.650434 4.052372 2.949844 16 C 3.015267 3.651456 3.257109 2.702294 2.503441 17 C 2.665329 2.502125 2.702047 3.257833 3.652300 18 C 2.894457 2.949161 4.052635 4.651032 4.452894 19 O 3.310140 4.104489 4.990140 4.990238 4.104849 20 H 3.924447 4.406764 3.362921 2.290495 2.542121 21 H 3.429520 2.541136 2.291076 3.364554 4.408076 22 O 3.474984 3.108176 4.736700 5.707384 5.597015 23 O 4.261918 5.596705 5.706690 4.736134 3.108735 11 12 13 14 15 11 H 0.000000 12 H 2.525969 0.000000 13 H 4.485112 3.793379 0.000000 14 H 3.793714 4.485353 2.266976 0.000000 15 C 3.117244 3.933304 5.343835 4.836759 0.000000 16 C 3.355780 3.862137 4.161705 3.747025 1.491781 17 C 3.862417 3.354707 3.746243 4.162133 2.351128 18 C 3.933256 3.115994 4.836221 5.344233 2.279276 19 O 3.497168 3.496717 5.644696 5.645118 1.408210 20 H 4.113155 4.860154 4.457894 3.722486 2.240992 21 H 4.860774 4.112461 3.722496 4.459052 3.327872 22 O 4.736596 3.350053 5.430895 6.289613 3.406806 23 O 3.351709 4.737048 6.289364 5.431495 1.221397 16 17 18 19 20 16 C 0.000000 17 C 1.448760 0.000000 18 C 2.351101 1.491918 0.000000 19 O 2.372880 2.372956 1.408148 0.000000 20 H 1.096094 2.247142 3.328167 3.323917 0.000000 21 H 2.247015 1.096150 2.240973 3.323686 2.655980 22 O 3.561165 2.500657 1.221395 2.233497 4.513891 23 O 2.500586 3.561203 3.406762 2.233491 2.930500 21 22 23 21 H 0.000000 22 O 2.930488 0.000000 23 O 4.513578 4.437536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637055 0.8641570 0.6540206 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1906242952 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.594305478696E-01 A.U. after 13 cycles Convg = 0.8160D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.41D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.61D-03 Max=5.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.41D-03 Max=1.80D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.12D-04 Max=4.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.70D-05 Max=6.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.37D-06 Max=8.52D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.16D-06 Max=1.13D-05 LinEq1: Iter= 8 NonCon= 43 RMS=1.89D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 7 RMS=4.30D-08 Max=4.61D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.94D-09 Max=7.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022414164 0.006986881 -0.022874361 2 6 -0.000853980 -0.000107439 0.000080417 3 6 -0.000855492 0.000101822 0.000078899 4 6 0.022402650 -0.006965538 -0.022872207 5 6 0.001855394 -0.005475862 0.004526712 6 6 0.001848020 0.005468495 0.004534611 7 1 0.000246150 0.000267571 -0.000093727 8 1 -0.000634218 0.000122168 -0.000078882 9 1 -0.000634864 -0.000122924 -0.000079229 10 1 0.000251213 -0.000267634 -0.000097981 11 1 -0.001906881 0.000419790 0.000742235 12 1 -0.001906769 -0.000421676 0.000742176 13 1 0.000410308 -0.000214223 0.000636800 14 1 0.000410107 0.000213680 0.000637604 15 6 -0.001775383 0.000107604 0.000139098 16 6 -0.021595333 0.011229292 0.020439886 17 6 -0.021612259 -0.011241082 0.020443142 18 6 -0.001777747 -0.000107822 0.000133666 19 8 -0.001759778 0.000000188 -0.003499506 20 1 0.002136447 -0.001312477 -0.001267305 21 1 0.002137296 0.001315652 -0.001265145 22 8 0.000599989 0.000796162 -0.000504431 23 8 0.000600966 -0.000792630 -0.000502472 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874361 RMS 0.007921716 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 0.77633 # 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 -1.334198 -1.341712 0.231478 2 6 0 -2.485866 -0.761941 -0.527362 3 6 0 -2.486391 0.761520 -0.526820 4 6 0 -1.335389 1.341490 0.232717 5 6 0 -0.923953 0.682009 1.436557 6 6 0 -0.923462 -0.682847 1.436020 7 1 0 -1.226815 -2.439252 0.176355 8 1 0 -2.451049 -1.141136 -1.584009 9 1 0 -2.451585 1.141517 -1.583184 10 1 0 -1.227995 2.439003 0.177821 11 1 0 -0.480717 1.265582 2.256485 12 1 0 -0.479905 -1.266770 2.255519 13 1 0 -3.448077 -1.135751 -0.083108 14 1 0 -3.448984 1.134364 -0.082556 15 6 0 1.380705 1.139909 -0.255213 16 6 0 0.146155 0.730589 -0.989495 17 6 0 0.146279 -0.730741 -0.989306 18 6 0 1.381101 -1.139449 -0.254850 19 8 0 2.069979 0.000385 0.201281 20 1 0 -0.166303 1.319712 -1.860964 21 1 0 -0.165157 -1.319875 -1.861209 22 8 0 1.869036 -2.218080 0.046003 23 8 0 1.868360 2.218740 0.045387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496099 0.000000 3 C 2.515184 1.523462 0.000000 4 C 2.683203 2.515102 1.496017 0.000000 5 C 2.390808 2.895089 2.510454 1.432978 0.000000 6 C 1.433083 2.510424 2.895113 2.390724 1.364856 7 H 1.104158 2.212193 3.510830 3.782721 3.379661 8 H 2.140930 1.123167 2.176924 3.272403 3.844437 9 H 3.272305 2.176945 1.123172 2.140882 3.415207 10 H 3.782587 3.510778 2.212245 1.104120 2.182633 11 H 3.409848 3.985132 3.467504 2.198150 1.099681 12 H 2.198220 3.467442 3.985142 3.409780 2.160004 13 H 2.147060 1.123809 2.172869 3.271073 3.461911 14 H 3.271374 2.172883 1.123818 2.146993 2.981293 15 C 3.710258 4.317577 3.895045 2.766926 2.895377 16 C 2.824297 3.060841 2.673073 2.015434 2.652021 17 C 2.013806 2.672556 3.061321 2.825389 3.004342 18 C 2.765913 3.894895 4.318002 3.711078 3.389962 19 O 3.659312 4.676300 4.676533 3.660066 3.309705 20 H 3.581267 3.390007 2.733921 2.398069 3.443013 21 H 2.397180 2.734251 3.391302 3.582853 3.931739 22 O 3.326129 4.627554 5.308096 4.793093 4.259689 23 O 4.792477 5.307710 4.627609 3.326961 3.477630 6 7 8 9 10 6 C 0.000000 7 H 2.182599 0.000000 8 H 3.415278 2.506538 0.000000 9 H 3.844354 4.173482 2.282654 0.000000 10 H 3.379608 4.878256 4.173404 2.506347 0.000000 11 H 2.159992 4.313862 4.942053 4.317727 2.501236 12 H 1.099676 2.501102 4.317773 4.941964 4.313841 13 H 2.981031 2.588521 1.801888 2.903304 4.216125 14 H 3.462165 4.216136 2.903125 1.801871 2.588951 15 C 3.389970 4.449248 4.653085 4.055854 2.946266 16 C 3.004164 3.645840 3.256113 2.696216 2.483866 17 C 2.651197 2.482573 2.695962 3.256829 3.646655 18 C 2.894570 2.945615 4.056111 4.653682 4.449709 19 O 3.309392 4.101378 4.992998 4.993099 4.101712 20 H 3.931111 4.405129 3.369353 2.308988 2.556686 21 H 3.442753 2.555736 2.309565 3.370980 4.406408 22 O 3.476656 3.106478 4.741296 5.710421 5.594408 23 O 4.259970 5.594118 5.709728 4.740735 3.107003 11 12 13 14 15 11 H 0.000000 12 H 2.532353 0.000000 13 H 4.477200 3.781056 0.000000 14 H 3.781393 4.477440 2.270115 0.000000 15 C 3.128788 3.944332 5.340916 4.832777 0.000000 16 C 3.348965 3.861542 4.150092 3.729691 1.493595 17 C 3.861812 3.347883 3.728891 4.150509 2.358396 18 C 3.944280 3.127539 4.832232 5.341313 2.279359 19 O 3.511501 3.511052 5.640977 5.641402 1.407835 20 H 4.129790 4.871721 4.467674 3.738058 2.236962 21 H 4.872327 4.129083 3.738062 4.468827 3.319556 22 O 4.747997 3.362212 5.427688 6.287825 3.406654 23 O 3.363871 4.748454 6.287577 5.428295 1.221493 16 17 18 19 20 16 C 0.000000 17 C 1.461330 0.000000 18 C 2.358355 1.493738 0.000000 19 O 2.377445 2.377533 1.407775 0.000000 20 H 1.097340 2.249856 3.319870 3.315786 0.000000 21 H 2.249712 1.097400 2.236930 3.315537 2.639588 22 O 3.568645 2.500387 1.221490 2.232952 4.505008 23 O 2.500313 3.568696 3.406612 2.232947 2.929553 21 22 23 21 H 0.000000 22 O 2.929534 0.000000 23 O 4.504675 4.436820 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658331 0.8663339 0.6550955 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4137406799 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.651026139813E-01 A.U. after 13 cycles Convg = 0.7642D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.35D-01 Max=3.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.47D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.35D-03 Max=4.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.24D-03 Max=9.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.39D-05 Max=5.00D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.68D-06 Max=6.74D-05 LinEq1: Iter= 7 NonCon= 70 RMS=9.08D-07 Max=7.20D-06 LinEq1: Iter= 8 NonCon= 34 RMS=1.03D-07 Max=6.69D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.56D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=1.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028101084 0.009008263 -0.027703462 2 6 -0.000635838 -0.000096217 0.000022718 3 6 -0.000640628 0.000090529 0.000021704 4 6 0.028075478 -0.008976762 -0.027691138 5 6 0.002035885 -0.005402637 0.004600156 6 6 0.002030802 0.005394553 0.004604812 7 1 0.000358007 0.000374370 -0.000191164 8 1 -0.000844433 0.000145276 -0.000095766 9 1 -0.000844646 -0.000146158 -0.000096133 10 1 0.000363462 -0.000373881 -0.000195640 11 1 -0.002420961 0.000547775 0.000893107 12 1 -0.002420665 -0.000550388 0.000892487 13 1 0.000599935 -0.000292205 0.000878387 14 1 0.000598827 0.000291236 0.000878614 15 6 -0.002533158 0.000124366 0.000667811 16 6 -0.026694655 0.012717619 0.025354857 17 6 -0.026722735 -0.012735708 0.025368164 18 6 -0.002538531 -0.000125933 0.000665263 19 8 -0.002162648 -0.000000372 -0.004724180 20 1 0.002357677 -0.001607683 -0.001294450 21 1 0.002358012 0.001610832 -0.001291066 22 8 0.000789796 0.001096675 -0.000783753 23 8 0.000789933 -0.001093552 -0.000781329 ------------------------------------------------------------------- Cartesian Forces: Max 0.028101084 RMS 0.009709155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.03509 # 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 -1.320717 -1.337336 0.218356 2 6 0 -2.486055 -0.761976 -0.527368 3 6 0 -2.486582 0.761552 -0.526826 4 6 0 -1.321921 1.337129 0.219602 5 6 0 -0.923042 0.679601 1.438535 6 6 0 -0.922553 -0.680444 1.437999 7 1 0 -1.224563 -2.437174 0.175003 8 1 0 -2.456000 -1.140359 -1.584557 9 1 0 -2.456536 1.140735 -1.583733 10 1 0 -1.225714 2.436927 0.176445 11 1 0 -0.494523 1.268888 2.261657 12 1 0 -0.493708 -1.270092 2.260686 13 1 0 -3.444429 -1.137485 -0.077826 14 1 0 -3.445343 1.136091 -0.077274 15 6 0 1.379402 1.139959 -0.254773 16 6 0 0.133448 0.736368 -0.977291 17 6 0 0.133557 -0.736529 -0.977095 18 6 0 1.379794 -1.139500 -0.254410 19 8 0 2.069207 0.000385 0.199515 20 1 0 -0.154019 1.311206 -1.868430 21 1 0 -0.152872 -1.311354 -1.868655 22 8 0 1.869326 -2.217668 0.045691 23 8 0 1.868649 2.218330 0.045076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498384 0.000000 3 C 2.513935 1.523528 0.000000 4 C 2.674465 2.513844 1.498292 0.000000 5 C 2.390610 2.895847 2.512771 1.441265 0.000000 6 C 1.441378 2.512738 2.895873 2.390520 1.360045 7 H 1.104884 2.211555 3.509573 3.775821 3.376643 8 H 2.139665 1.123265 2.176463 3.267884 3.847246 9 H 3.267789 2.176485 1.123270 2.139612 3.420286 10 H 3.775690 3.509528 2.211619 1.104841 2.184645 11 H 3.413220 3.983625 3.464293 2.204367 1.099280 12 H 2.204444 3.464227 3.983635 3.413145 2.159065 13 H 2.153559 1.123199 2.173801 3.273716 3.458113 14 H 3.274031 2.173817 1.123209 2.153479 2.977930 15 C 3.694791 4.316644 3.893974 2.749737 2.894904 16 C 2.800788 3.051108 2.658592 1.977768 2.637349 17 C 1.976104 2.658058 3.051577 2.801885 2.992841 18 C 2.748710 3.893818 4.317068 3.695625 3.387956 19 O 3.644370 4.675464 4.675699 3.645139 3.309087 20 H 3.568001 3.396310 2.746429 2.392602 3.453452 21 H 2.391684 2.746745 3.397594 3.569587 3.936314 22 O 3.313785 4.627827 5.308245 4.780260 4.258111 23 O 4.779627 5.307859 4.627885 3.314622 3.478930 6 7 8 9 10 6 C 0.000000 7 H 2.184598 0.000000 8 H 3.420355 2.508828 0.000000 9 H 3.847163 4.172810 2.281094 0.000000 10 H 3.376599 4.874101 4.172733 2.508638 0.000000 11 H 2.159054 4.315319 4.944211 4.318906 2.499412 12 H 1.099275 2.499261 4.318948 4.944122 4.315307 13 H 2.977662 2.584747 1.802009 2.904130 4.214708 14 H 3.458371 4.214704 2.903950 1.801993 2.585208 15 C 3.387969 4.445359 4.656016 4.059625 2.941888 16 C 2.992678 3.639140 3.255168 2.690595 2.463804 17 C 2.636512 2.462521 2.690334 3.255874 3.639931 18 C 2.894095 2.941263 4.059878 4.656609 4.445800 19 O 3.308776 4.097708 4.996169 4.996271 4.098021 20 H 3.935706 4.401366 3.374888 2.326306 2.568519 21 H 3.453175 2.567592 2.326876 3.376505 4.402616 22 O 3.477955 3.104360 4.746236 5.713754 5.591210 23 O 4.258395 5.590935 5.713063 4.745678 3.104856 11 12 13 14 15 11 H 0.000000 12 H 2.538980 0.000000 13 H 4.468305 3.767356 0.000000 14 H 3.767702 4.468549 2.273577 0.000000 15 C 3.140165 3.955302 5.337359 4.828011 0.000000 16 C 3.341962 3.860531 4.137821 3.711813 1.495767 17 C 3.860790 3.340865 3.710989 4.138226 2.365393 18 C 3.955248 3.138913 4.827454 5.337757 2.279459 19 O 3.526221 3.525772 5.636652 5.637083 1.407423 20 H 4.144315 4.881401 4.475393 3.751229 2.232620 21 H 4.881992 4.143589 3.751219 4.476539 3.310802 22 O 4.759660 3.374616 5.423840 6.285582 3.406459 23 O 3.376278 4.760120 6.285332 5.424457 1.221539 16 17 18 19 20 16 C 0.000000 17 C 1.472897 0.000000 18 C 2.365337 1.495916 0.000000 19 O 2.381955 2.382056 1.407365 0.000000 20 H 1.098728 2.251754 3.311133 3.307171 0.000000 21 H 2.251594 1.098792 2.232574 3.306905 2.622560 22 O 3.575766 2.500552 1.221536 2.232347 4.495635 23 O 2.500474 3.575831 3.406420 2.232343 2.928407 21 22 23 21 H 0.000000 22 O 2.928381 0.000000 23 O 4.495284 4.435998 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681750 0.8686475 0.6562231 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6666974886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.717608115650E-01 A.U. after 13 cycles Convg = 0.4305D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.30D-01 Max=3.02D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.35D-02 Max=2.10D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.01D-03 Max=4.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=9.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=1.76D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.74D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.91D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 69 RMS=9.71D-07 Max=7.36D-06 LinEq1: Iter= 8 NonCon= 29 RMS=1.54D-07 Max=1.92D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.58D-08 Max=2.03D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.58D-09 Max=4.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032663708 0.010765437 -0.031124517 2 6 -0.000169578 -0.000072166 -0.000068315 3 6 -0.000177629 0.000066718 -0.000068699 4 6 0.032628031 -0.010725890 -0.031105301 5 6 0.002029640 -0.004827300 0.004113605 6 6 0.002027153 0.004818809 0.004114904 7 1 0.000495736 0.000490083 -0.000320805 8 1 -0.001039143 0.000151457 -0.000102150 9 1 -0.001038993 -0.000152477 -0.000102531 10 1 0.000501040 -0.000489013 -0.000325130 11 1 -0.002838813 0.000647632 0.000967141 12 1 -0.002838268 -0.000650857 0.000965992 13 1 0.000807258 -0.000361384 0.001119796 14 1 0.000805273 0.000359996 0.001119491 15 6 -0.003379425 0.000134832 0.001368720 16 6 -0.030587093 0.013273150 0.029218545 17 6 -0.030622621 -0.013295600 0.029239286 18 6 -0.003387441 -0.000137747 0.001368532 19 8 -0.002480415 -0.000000958 -0.005912391 20 1 0.002356727 -0.001831505 -0.001125707 21 1 0.002356274 0.001834259 -0.001121297 22 8 0.000944604 0.001400518 -0.001110947 23 8 0.000943974 -0.001397994 -0.001108223 ------------------------------------------------------------------- Cartesian Forces: Max 0.032663708 RMS 0.011063017 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.29384 # 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 -1.306954 -1.332744 0.205412 2 6 0 -2.486002 -0.761996 -0.527413 3 6 0 -2.486533 0.761570 -0.526871 4 6 0 -1.308174 1.332554 0.206666 5 6 0 -0.922252 0.677739 1.440038 6 6 0 -0.921764 -0.678585 1.439502 7 1 0 -1.221845 -2.434722 0.173132 8 1 0 -2.461338 -1.139665 -1.585061 9 1 0 -2.461872 1.140036 -1.584239 10 1 0 -1.222972 2.434480 0.174555 11 1 0 -0.508727 1.272269 2.266496 12 1 0 -0.507909 -1.273489 2.265518 13 1 0 -3.440145 -1.139348 -0.071944 14 1 0 -3.441071 1.137948 -0.071395 15 6 0 1.377881 1.140010 -0.254076 16 6 0 0.120655 0.741661 -0.964951 17 6 0 0.120750 -0.741832 -0.964745 18 6 0 1.378270 -1.139552 -0.253713 19 8 0 2.068426 0.000384 0.197580 20 1 0 -0.143308 1.302549 -1.873903 21 1 0 -0.142164 -1.302685 -1.874106 22 8 0 1.869627 -2.217207 0.045307 23 8 0 1.868950 2.217869 0.044693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500980 0.000000 3 C 2.512727 1.523566 0.000000 4 C 2.665299 2.512627 1.500877 0.000000 5 C 2.390468 2.896380 2.514505 1.448766 0.000000 6 C 1.448887 2.514469 2.896407 2.390372 1.356325 7 H 1.105731 2.210626 3.507951 3.768414 3.373755 8 H 2.139083 1.123326 2.176027 3.263731 3.850060 9 H 3.263637 2.176049 1.123331 2.139025 3.424967 10 H 3.768286 3.507914 2.210704 1.105681 2.185867 11 H 3.416332 3.981680 3.460554 2.210350 1.098863 12 H 2.210435 3.460483 3.981691 3.416249 2.158794 13 H 2.159823 1.122602 2.174816 3.276161 3.453648 14 H 3.276491 2.174832 1.122614 2.159732 2.973326 15 C 3.678855 4.315314 3.892471 2.732078 2.893844 16 C 2.776864 3.040902 2.643812 1.939947 2.622158 17 C 1.938242 2.643259 3.041361 2.777968 2.980943 18 C 2.731034 3.892308 4.315737 3.679707 3.385816 19 O 3.629116 4.674361 4.674600 3.629902 3.308575 20 H 3.552800 3.400529 2.756421 2.384655 3.461119 21 H 2.383702 2.756720 3.401802 3.554389 3.938803 22 O 3.301298 4.627866 5.308166 4.767102 4.256827 23 O 4.766450 5.307778 4.627929 3.302140 3.479913 6 7 8 9 10 6 C 0.000000 7 H 2.185808 0.000000 8 H 3.425035 2.510928 0.000000 9 H 3.849978 4.171919 2.279700 0.000000 10 H 3.373721 4.869202 4.171847 2.510740 0.000000 11 H 2.158784 4.316536 4.946170 4.319771 2.497418 12 H 1.098858 2.497248 4.319810 4.946080 4.316535 13 H 2.973048 2.580486 1.802106 2.905107 4.212940 14 H 3.453912 4.212923 2.904923 1.802091 2.580978 15 C 3.385833 4.440697 4.659189 4.063624 2.936634 16 C 2.980794 3.631384 3.254322 2.685455 2.443244 17 C 2.621305 2.441967 2.685188 3.255017 3.632155 18 C 2.893030 2.936028 4.063875 4.659777 4.441124 19 O 3.308264 4.093437 4.999628 4.999729 4.093734 20 H 3.938215 4.395542 3.379512 2.342233 2.577426 21 H 3.460820 2.576510 2.342795 3.381118 4.396767 22 O 3.478936 3.101749 4.751468 5.717376 5.587402 23 O 4.257114 5.587138 5.716688 4.750912 3.102220 11 12 13 14 15 11 H 0.000000 12 H 2.545758 0.000000 13 H 4.458409 3.752297 0.000000 14 H 3.752655 4.458658 2.277296 0.000000 15 C 3.151201 3.966048 5.333106 4.822414 0.000000 16 C 3.334653 3.858997 4.124919 3.693424 1.498213 17 C 3.859244 3.333538 3.692572 4.125313 2.372079 18 C 3.965992 3.149942 4.821843 5.333507 2.279562 19 O 3.541161 3.540710 5.631695 5.632136 1.406979 20 H 4.156603 4.889143 4.480966 3.761831 2.228065 21 H 4.889718 4.155853 3.761801 4.482103 3.301786 22 O 4.771445 3.387125 5.419336 6.282849 3.406222 23 O 3.388792 4.771907 6.282595 5.419966 1.221553 16 17 18 19 20 16 C 0.000000 17 C 1.483493 0.000000 18 C 2.372008 1.498368 0.000000 19 O 2.386374 2.386489 1.406924 0.000000 20 H 1.100211 2.252951 3.302132 3.298248 0.000000 21 H 2.252774 1.100280 2.228005 3.297966 2.605235 22 O 3.582517 2.501102 1.221549 2.231685 4.485973 23 O 2.501021 3.582596 3.406184 2.231682 2.927115 21 22 23 21 H 0.000000 22 O 2.927080 0.000000 23 O 4.485607 4.435076 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707388 0.8711030 0.6574066 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9505303557 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.791678038736E-01 A.U. after 13 cycles Convg = 0.3523D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.27D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.27D-02 Max=1.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.63D-03 Max=4.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-03 Max=9.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.98D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.63D-05 Max=3.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.12D-06 Max=6.69D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.17D-06 Max=9.43D-06 LinEq1: Iter= 8 NonCon= 27 RMS=1.81D-07 Max=2.05D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.55D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=2.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036327204 0.012270013 -0.033564303 2 6 0.000465388 -0.000042467 -0.000170912 3 6 0.000454394 0.000037409 -0.000170643 4 6 0.036286611 -0.012225018 -0.033542350 5 6 0.001910085 -0.004099354 0.003314707 6 6 0.001910113 0.004090676 0.003313112 7 1 0.000647623 0.000603304 -0.000465881 8 1 -0.001213708 0.000142693 -0.000098620 9 1 -0.001213297 -0.000143870 -0.000099026 10 1 0.000652500 -0.000601703 -0.000469864 11 1 -0.003173667 0.000723180 0.000980217 12 1 -0.003172837 -0.000726914 0.000978588 13 1 0.001020982 -0.000419048 0.001352129 14 1 0.001018209 0.000417279 0.001351379 15 6 -0.004278308 0.000134149 0.002154718 16 6 -0.033548681 0.013285935 0.032309072 17 6 -0.033587161 -0.013310406 0.032333556 18 6 -0.004288309 -0.000138302 0.002156344 19 8 -0.002743754 -0.000001557 -0.007040698 20 1 0.002204790 -0.001988029 -0.000848802 21 1 0.002203539 0.001990228 -0.000843656 22 8 0.001059778 0.001693027 -0.001465984 23 8 0.001058505 -0.001691226 -0.001463083 ------------------------------------------------------------------- Cartesian Forces: Max 0.036327204 RMS 0.012108570 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.55260 # 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 -1.292972 -1.327972 0.192648 2 6 0 -2.485697 -0.762004 -0.527494 3 6 0 -2.486233 0.761576 -0.526952 4 6 0 -1.294207 1.327800 0.193910 5 6 0 -0.921579 0.676301 1.441099 6 6 0 -0.921090 -0.677150 1.440563 7 1 0 -1.218649 -2.431944 0.170755 8 1 0 -2.467010 -1.139086 -1.585499 9 1 0 -2.467542 1.139452 -1.584679 10 1 0 -1.219755 2.431709 0.172161 11 1 0 -0.523223 1.275688 2.270928 12 1 0 -0.522401 -1.276926 2.269943 13 1 0 -3.435237 -1.141306 -0.065496 14 1 0 -3.436176 1.139897 -0.064951 15 6 0 1.376136 1.140057 -0.253132 16 6 0 0.107831 0.746516 -0.952487 17 6 0 0.107911 -0.746696 -0.952273 18 6 0 1.376521 -1.139601 -0.252768 19 8 0 2.067634 0.000384 0.195482 20 1 0 -0.134220 1.293878 -1.877520 21 1 0 -0.133082 -1.294006 -1.877700 22 8 0 1.869931 -2.216699 0.044851 23 8 0 1.869254 2.217362 0.044237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503834 0.000000 3 C 2.511554 1.523580 0.000000 4 C 2.655772 2.511444 1.503721 0.000000 5 C 2.390329 2.896643 2.515678 1.455604 0.000000 6 C 1.455732 2.515639 2.896673 2.390226 1.353452 7 H 1.106688 2.209448 3.506014 3.760574 3.370937 8 H 2.139123 1.123350 2.175639 3.259952 3.852828 9 H 3.259860 2.175662 1.123355 2.139058 3.429263 10 H 3.760450 3.505985 2.209541 1.106631 2.186452 11 H 3.419182 3.979278 3.456277 2.216108 1.098439 12 H 2.216199 3.456201 3.979289 3.419092 2.159033 13 H 2.165821 1.122024 2.175893 3.278381 3.448478 14 H 3.278728 2.175909 1.122036 2.165721 2.967542 15 C 3.662516 4.313567 3.890517 2.714006 2.892228 16 C 2.752650 3.030287 2.628778 1.902059 2.606506 17 C 1.900315 2.628207 3.030737 2.753761 2.968670 18 C 2.712945 3.890345 4.313991 3.663383 3.383483 19 O 3.613614 4.672980 4.673224 3.614417 3.308145 20 H 3.535873 3.402744 2.763936 2.374351 3.466204 21 H 2.373360 2.764214 3.404006 3.537463 3.939323 22 O 3.288714 4.627658 5.307848 4.753679 4.255760 23 O 4.753008 5.307456 4.627725 3.289561 3.480638 6 7 8 9 10 6 C 0.000000 7 H 2.186379 0.000000 8 H 3.429329 2.512830 0.000000 9 H 3.852745 4.170869 2.278538 0.000000 10 H 3.370913 4.863654 4.170802 2.512646 0.000000 11 H 2.159024 4.317509 4.947875 4.320260 2.495269 12 H 1.098433 2.495079 4.320293 4.947784 4.317519 13 H 2.967252 2.575815 1.802187 2.906236 4.210852 14 H 3.448751 4.210823 2.906047 1.802172 2.576339 15 C 3.383503 4.435288 4.662560 4.067786 2.930511 16 C 2.968534 3.622683 3.253614 2.680786 2.422229 17 C 2.605637 2.420953 2.680516 3.254297 3.623439 18 C 2.891409 2.929919 4.068034 4.663142 4.435705 19 O 3.307832 4.088579 5.003326 5.003426 4.088865 20 H 3.938755 4.387843 3.383268 2.356692 2.583455 21 H 3.465882 2.582542 2.357244 3.384861 4.389048 22 O 3.479659 3.098630 4.756926 5.721258 5.583017 23 O 4.256048 5.582759 5.720574 4.756371 3.099079 11 12 13 14 15 11 H 0.000000 12 H 2.552615 0.000000 13 H 4.447534 3.735944 0.000000 14 H 3.736317 4.447791 2.281203 0.000000 15 C 3.161778 3.976450 5.328145 4.815990 0.000000 16 C 3.326960 3.856886 4.111442 3.674569 1.500857 17 C 3.857122 3.325825 3.673689 4.111828 2.378451 18 C 3.976392 3.160511 4.815401 5.328550 2.279658 19 O 3.556181 3.555726 5.626113 5.626565 1.406512 20 H 4.166687 4.895015 4.484447 3.769885 2.223393 21 H 4.895575 4.165910 3.769831 4.485574 3.292662 22 O 4.783240 3.399627 5.414190 6.279616 3.405942 23 O 3.401301 4.783704 6.279356 5.414836 1.221548 16 17 18 19 20 16 C 0.000000 17 C 1.493212 0.000000 18 C 2.378366 1.501017 0.000000 19 O 2.390685 2.390812 1.406460 0.000000 20 H 1.101762 2.253587 3.293021 3.289168 0.000000 21 H 2.253395 1.101836 2.223319 3.288872 2.587885 22 O 3.588918 2.501975 1.221544 2.230972 4.476192 23 O 2.501891 3.589011 3.405907 2.230969 2.925728 21 22 23 21 H 0.000000 22 O 2.925684 0.000000 23 O 4.475813 4.434062 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2735140 0.8736962 0.6586451 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2643195517 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.871549293287E-01 A.U. after 12 cycles Convg = 0.9107D-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=2.24D-01 Max=2.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.21D-02 Max=2.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.26D-03 Max=3.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-04 Max=8.50D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.89D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.66D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.48D-06 Max=7.53D-05 LinEq1: Iter= 7 NonCon= 60 RMS=1.24D-06 Max=8.98D-06 LinEq1: Iter= 8 NonCon= 23 RMS=1.78D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.38D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.51 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 0.039235291 0.013519743 -0.035294138 2 6 0.001201242 -0.000011428 -0.000270687 3 6 0.001187925 0.000006796 -0.000269830 4 6 0.039197139 -0.013472851 -0.035275366 5 6 0.001726897 -0.003396233 0.002376633 6 6 0.001729085 0.003387489 0.002372983 7 1 0.000802227 0.000706415 -0.000612349 8 1 -0.001365703 0.000122163 -0.000086176 9 1 -0.001365162 -0.000123524 -0.000086621 10 1 0.000806590 -0.000704438 -0.000615942 11 1 -0.003440204 0.000779339 0.000947972 12 1 -0.003439063 -0.000783482 0.000945949 13 1 0.001232952 -0.000464592 0.001569187 14 1 0.001229551 0.000462515 0.001568125 15 6 -0.005189164 0.000123410 0.002964931 16 6 -0.035764185 0.013018196 0.034790693 17 6 -0.035799251 -0.013041473 0.034813408 18 6 -0.005200314 -0.000128586 0.002967705 19 8 -0.002977517 -0.000002108 -0.008095936 20 1 0.001963774 -0.002089267 -0.000526408 21 1 0.001961869 0.002090902 -0.000520903 22 8 0.001133892 0.001966208 -0.001833093 23 8 0.001132129 -0.001965194 -0.001830136 ------------------------------------------------------------------- Cartesian Forces: Max 0.039235291 RMS 0.012919977 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.81137 # 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 -1.278830 -1.323058 0.180060 2 6 0 -2.485140 -0.762000 -0.527603 3 6 0 -2.485681 0.761571 -0.527061 4 6 0 -1.280077 1.322902 0.181327 5 6 0 -0.921014 0.675184 1.441763 6 6 0 -0.920524 -0.676036 1.441225 7 1 0 -1.214989 -2.428895 0.167910 8 1 0 -2.472969 -1.138643 -1.585849 9 1 0 -2.473499 1.139003 -1.585032 10 1 0 -1.216078 2.428669 0.169302 11 1 0 -0.537948 1.279126 2.274915 12 1 0 -0.537119 -1.280381 2.273920 13 1 0 -3.429723 -1.143327 -0.058520 14 1 0 -3.430678 1.141909 -0.057980 15 6 0 1.374168 1.140097 -0.251955 16 6 0 0.095021 0.750994 -0.939916 17 6 0 0.095090 -0.751181 -0.939695 18 6 0 1.374549 -1.139644 -0.251590 19 8 0 2.066824 0.000383 0.193228 20 1 0 -0.126695 1.285279 -1.879486 21 1 0 -0.125565 -1.285400 -1.879643 22 8 0 1.870234 -2.216150 0.044322 23 8 0 1.869556 2.216813 0.043709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506903 0.000000 3 C 2.510416 1.523571 0.000000 4 C 2.645961 2.510294 1.506781 0.000000 5 C 2.390167 2.896617 2.516329 1.461904 0.000000 6 C 1.462039 2.516286 2.896649 2.390057 1.351220 7 H 1.107745 2.208067 3.503814 3.752386 3.368149 8 H 2.139723 1.123340 2.175318 3.256549 3.855512 9 H 3.256459 2.175340 1.123345 2.139650 3.433195 10 H 3.752267 3.503793 2.208173 1.107682 2.186534 11 H 3.421795 3.976413 3.451463 2.221662 1.098011 12 H 2.221757 3.451382 3.976425 3.421698 2.159651 13 H 2.171536 1.121467 2.177013 3.280365 3.442594 14 H 3.280728 2.177029 1.121478 2.171430 2.960654 15 C 3.645842 4.311405 3.888109 2.695583 2.890101 16 C 2.728279 3.019335 2.613538 1.864178 2.590458 17 C 1.862404 2.612953 3.019779 2.729395 2.956066 18 C 2.694509 3.887929 4.311829 3.646723 3.380925 19 O 3.597925 4.671317 4.671565 3.598742 3.307774 20 H 3.517466 3.403116 2.769140 2.361918 3.468985 21 H 2.360892 2.769395 3.404367 3.519053 3.938066 22 O 3.276071 4.627195 5.307287 4.740055 4.254847 23 O 4.739368 5.306892 4.627266 3.276920 3.481157 6 7 8 9 10 6 C 0.000000 7 H 2.186449 0.000000 8 H 3.433259 2.514545 0.000000 9 H 3.855428 4.169718 2.277646 0.000000 10 H 3.368135 4.857564 4.169658 2.514365 0.000000 11 H 2.159643 4.318249 4.949284 4.320322 2.492974 12 H 1.098005 2.492764 4.320350 4.949191 4.318270 13 H 2.960351 2.570798 1.802258 2.907513 4.208477 14 H 3.442878 4.208437 2.907320 1.802245 2.571353 15 C 3.380948 4.429190 4.666090 4.072056 2.923568 16 C 2.955940 3.613184 3.253080 2.676569 2.400820 17 C 2.589575 2.399546 2.676298 3.253753 3.613929 18 C 2.889276 2.922987 4.072302 4.666666 4.429600 19 O 3.307459 4.083176 5.007216 5.007314 4.083453 20 H 3.937517 4.378504 3.386240 2.369724 2.586818 21 H 3.468638 2.585904 2.370265 3.387819 4.379692 22 O 3.480176 3.095018 4.762551 5.725370 5.578108 23 O 4.255134 5.577853 5.724690 4.761996 3.095448 11 12 13 14 15 11 H 0.000000 12 H 2.559507 0.000000 13 H 4.435714 3.718362 0.000000 14 H 3.718751 4.435981 2.285236 0.000000 15 C 3.171842 3.986450 5.322482 4.808760 0.000000 16 C 3.318842 3.854197 4.097455 3.655294 1.503632 17 C 3.854426 3.317690 3.654389 4.097835 2.384525 18 C 3.986391 3.170565 4.808151 5.322891 2.279741 19 O 3.571195 3.570736 5.619918 5.620383 1.406026 20 H 4.174711 4.899168 4.485983 3.775545 2.218676 21 H 4.899714 4.173906 3.775465 4.487098 3.283535 22 O 4.794980 3.412056 5.408426 6.275882 3.405622 23 O 3.413739 4.795445 6.275616 5.409088 1.221533 16 17 18 19 20 16 C 0.000000 17 C 1.502175 0.000000 18 C 2.384428 1.503797 0.000000 19 O 2.394878 2.395015 1.405976 0.000000 20 H 1.103363 2.253789 3.283904 3.280034 0.000000 21 H 2.253585 1.103441 2.218590 3.279726 2.570679 22 O 3.595004 2.503110 1.221529 2.230211 4.466404 23 O 2.503022 3.595107 3.405589 2.230208 2.924287 21 22 23 21 H 0.000000 22 O 2.924235 0.000000 23 O 4.466014 4.432963 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764803 0.8764184 0.6599349 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6061352456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.955856731872E-01 A.U. after 12 cycles Convg = 0.6868D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.22D-01 Max=2.70D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=2.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.92D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.45D-04 Max=7.81D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.68D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.66D-06 Max=7.57D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.22D-06 Max=8.46D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.66D-07 Max=1.48D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.18D-08 Max=1.32D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.97 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 0.041416253 0.014488128 -0.036415106 2 6 0.001986023 0.000018887 -0.000359487 3 6 0.001971348 -0.000023161 -0.000358193 4 6 0.041390730 -0.014444215 -0.036407689 5 6 0.001506148 -0.002780687 0.001403309 6 6 0.001509898 0.002771889 0.001398778 7 1 0.000950518 0.000794029 -0.000750389 8 1 -0.001493998 0.000092978 -0.000065893 9 1 -0.001493497 -0.000094551 -0.000066403 10 1 0.000954424 -0.000791943 -0.000753650 11 1 -0.003649887 0.000820207 0.000882971 12 1 -0.003648400 -0.000824641 0.000880681 13 1 0.001437192 -0.000498354 0.001766888 14 1 0.001433416 0.000496077 0.001765704 15 6 -0.006074870 0.000106235 0.003759731 16 6 -0.037289588 0.012596827 0.036701079 17 6 -0.037312492 -0.012614533 0.036714351 18 6 -0.006086154 -0.000112073 0.003762762 19 8 -0.003197714 -0.000002501 -0.009069985 20 1 0.001679194 -0.002147219 -0.000198727 21 1 0.001676876 0.002148409 -0.000193328 22 8 0.001168309 0.002215176 -0.002200139 23 8 0.001166272 -0.002214963 -0.002197264 ------------------------------------------------------------------- Cartesian Forces: Max 0.041416253 RMS 0.013517050 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.07014 # 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 -1.264577 -1.318043 0.167643 2 6 0 -2.484334 -0.761987 -0.527736 3 6 0 -2.484880 0.761556 -0.527194 4 6 0 -1.265829 1.317901 0.168910 5 6 0 -0.920549 0.674306 1.442074 6 6 0 -0.920057 -0.675161 1.441535 7 1 0 -1.210889 -2.425629 0.164641 8 1 0 -2.479185 -1.138347 -1.586096 9 1 0 -2.479714 1.138700 -1.585280 10 1 0 -1.211963 2.425410 0.166020 11 1 0 -0.552893 1.282577 2.278446 12 1 0 -0.552058 -1.283851 2.277442 13 1 0 -3.423614 -1.145391 -0.051038 14 1 0 -3.424583 1.143963 -0.050503 15 6 0 1.371979 1.140131 -0.250558 16 6 0 0.082265 0.755153 -0.927251 17 6 0 0.082330 -0.755345 -0.927028 18 6 0 1.372356 -1.139679 -0.250192 19 8 0 2.065988 0.000383 0.190819 20 1 0 -0.120597 1.276780 -1.880026 21 1 0 -0.119476 -1.276897 -1.880162 22 8 0 1.870530 -2.215560 0.043719 23 8 0 1.869852 2.216223 0.043107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510152 0.000000 3 C 2.509317 1.523543 0.000000 4 C 2.635944 2.509184 1.510021 0.000000 5 C 2.389976 2.896293 2.516498 1.467781 0.000000 6 C 1.467921 2.516452 2.896328 2.389859 1.349467 7 H 1.108890 2.206525 3.501405 3.743935 3.365372 8 H 2.140832 1.123298 2.175072 3.253526 3.858092 9 H 3.253442 2.175093 1.123304 2.140750 3.436791 10 H 3.743823 3.501389 2.206643 1.108822 2.186230 11 H 3.424209 3.973080 3.446107 2.227032 1.097580 12 H 2.227129 3.446021 3.973093 3.424104 2.160556 13 H 2.176941 1.120931 2.178163 3.282106 3.435989 14 H 3.282482 2.178180 1.120942 2.176836 2.952720 15 C 3.628903 4.308832 3.885255 2.676861 2.887504 16 C 2.703871 3.008115 2.598138 1.826365 2.574077 17 C 1.824579 2.597545 3.008558 2.704987 2.943180 18 C 2.675783 3.885067 4.309257 3.629789 3.378124 19 O 3.582101 4.669364 4.669617 3.582923 3.307449 20 H 3.497820 3.401840 2.772264 2.347634 3.469762 21 H 2.346583 2.772497 3.403079 3.499399 3.935246 22 O 3.263402 4.626476 5.306483 4.726285 4.254039 23 O 4.725588 5.306084 4.626553 3.264246 3.481516 6 7 8 9 10 6 C 0.000000 7 H 2.186134 0.000000 8 H 3.436854 2.516097 0.000000 9 H 3.858008 4.168522 2.277047 0.000000 10 H 3.365365 4.851039 4.168468 2.515922 0.000000 11 H 2.160548 4.318788 4.950370 4.319921 2.490539 12 H 1.097574 2.490310 4.319944 4.950276 4.318819 13 H 2.952403 2.565478 1.802331 2.908938 4.205845 14 H 3.436282 4.205796 2.908740 1.802318 2.566062 15 C 3.378149 4.422469 4.669752 4.076398 2.915859 16 C 2.943059 3.603033 3.252760 2.672797 2.379080 17 C 2.573188 2.377815 2.672530 3.253424 3.603768 18 C 2.886672 2.915288 4.076642 4.670323 4.422872 19 O 3.307131 4.077271 5.011260 5.011357 4.077540 20 H 3.934714 4.367749 3.388536 2.381464 2.587804 21 H 3.469393 2.586886 2.381994 3.390101 4.368920 22 O 3.480531 3.090937 4.768302 5.729688 5.572730 23 O 4.254326 5.572479 5.729011 4.767748 3.091351 11 12 13 14 15 11 H 0.000000 12 H 2.566429 0.000000 13 H 4.422959 3.699571 0.000000 14 H 3.699976 4.423235 2.289355 0.000000 15 C 3.181397 3.996047 5.316120 4.800734 0.000000 16 C 3.310302 3.850969 4.083014 3.635635 1.506481 17 C 3.851194 3.309138 3.634712 4.083394 2.390321 18 C 3.995988 3.180109 4.800106 5.316533 2.279810 19 O 3.586189 3.585725 5.613112 5.613590 1.405521 20 H 4.180885 4.901789 4.485759 3.779037 2.213961 21 H 4.902324 4.180053 3.778930 4.486864 3.274458 22 O 4.806657 3.424403 5.402055 6.271643 3.405263 23 O 3.426095 4.807122 6.271371 5.402735 1.221512 16 17 18 19 20 16 C 0.000000 17 C 1.510498 0.000000 18 C 2.390217 1.506648 0.000000 19 O 2.398941 2.399084 1.405474 0.000000 20 H 1.105001 2.253645 3.274835 3.270893 0.000000 21 H 2.253435 1.105082 2.213864 3.270575 2.553678 22 O 3.600808 2.504444 1.221508 2.229405 4.456661 23 O 2.504354 3.600918 3.405232 2.229402 2.922820 21 22 23 21 H 0.000000 22 O 2.922761 0.000000 23 O 4.456263 4.431783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796142 0.8792601 0.6612724 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9738570405 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.104323219455 A.U. after 12 cycles Convg = 0.8080D-08 -V/T = 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.14D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.98D-04 Max=7.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.64D-05 Max=3.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.65D-06 Max=6.66D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.15D-06 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.00D-08 Max=1.22D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042788234 0.015119083 -0.036894664 2 6 0.002779621 0.000047439 -0.000432047 3 6 0.002764973 -0.000051524 -0.000430581 4 6 0.042788205 -0.015084471 -0.036908766 5 6 0.001257252 -0.002260139 0.000455011 6 6 0.001261756 0.002251235 0.000451130 7 1 0.001085537 0.000861106 -0.000873314 8 1 -0.001597601 0.000057627 -0.000038492 9 1 -0.001597351 -0.000059446 -0.000039094 10 1 0.001089174 -0.000859293 -0.000876407 11 1 -0.003809693 0.000848232 0.000794635 12 1 -0.003807835 -0.000852820 0.000792278 13 1 0.001628362 -0.000520450 0.001941879 14 1 0.001624590 0.000518131 0.001940845 15 6 -0.006901397 0.000086876 0.004512733 16 6 -0.038061494 0.012050252 0.037969806 17 6 -0.038061425 -0.012056822 0.037964044 18 6 -0.006911588 -0.000092870 0.004514847 19 8 -0.003410832 -0.000002626 -0.009954612 20 1 0.001381849 -0.002170309 0.000108874 21 1 0.001379418 0.002171294 0.000113597 22 8 0.001166143 0.002435555 -0.002557157 23 8 0.001164101 -0.002436060 -0.002554546 ------------------------------------------------------------------- Cartesian Forces: Max 0.042788234 RMS 0.013875768 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.32892 # 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 -1.250255 -1.312965 0.155393 2 6 0 -2.483281 -0.761965 -0.527888 3 6 0 -2.483831 0.761533 -0.527345 4 6 0 -1.251502 1.312832 0.156651 5 6 0 -0.920179 0.673607 1.442073 6 6 0 -0.919686 -0.674465 1.441532 7 1 0 -1.206361 -2.422193 0.160980 8 1 0 -2.485655 -1.138206 -1.586221 9 1 0 -2.486184 1.138551 -1.585408 10 1 0 -1.207421 2.421979 0.162347 11 1 0 -0.568127 1.286058 2.281535 12 1 0 -0.567284 -1.287350 2.280522 13 1 0 -3.416893 -1.147485 -0.043039 14 1 0 -3.417877 1.146048 -0.042506 15 6 0 1.369566 1.140158 -0.248943 16 6 0 0.069603 0.759040 -0.914502 17 6 0 0.069673 -0.759231 -0.914285 18 6 0 1.369941 -1.139708 -0.248577 19 8 0 2.065115 0.000382 0.188242 20 1 0 -0.115756 1.268365 -1.879355 21 1 0 -0.114645 -1.268478 -1.879474 22 8 0 1.870817 -2.214930 0.043040 23 8 0 1.870138 2.215592 0.042429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513548 0.000000 3 C 2.508263 1.523498 0.000000 4 C 2.625798 2.508118 1.513412 0.000000 5 C 2.389762 2.895669 2.516216 1.473328 0.000000 6 C 1.473470 2.516168 2.895706 2.389638 1.348072 7 H 1.110110 2.204863 3.498833 3.735300 3.362599 8 H 2.142422 1.123224 2.174909 3.250896 3.860563 9 H 3.250821 2.174930 1.123230 2.142331 3.440085 10 H 3.735197 3.498820 2.204990 1.110037 2.185638 11 H 3.426471 3.969266 3.440182 2.232230 1.097148 12 H 2.232326 3.440093 3.969281 3.426358 2.161685 13 H 2.181990 1.120418 2.179336 3.283589 3.428632 14 H 3.283975 2.179353 1.120429 2.181894 2.943751 15 C 3.611754 4.305847 3.881951 2.657879 2.884466 16 C 2.679535 2.996689 2.582620 1.788679 2.557423 17 C 1.786909 2.582031 2.997137 2.680644 2.930060 18 C 2.656810 3.881755 4.306273 3.612634 3.375064 19 O 3.566180 4.667110 4.667368 3.566997 3.307160 20 H 3.477147 3.399099 2.773552 2.331783 3.468820 21 H 2.330724 2.773766 3.400330 3.478708 3.931062 22 O 3.250732 4.625498 5.305434 4.712418 4.253304 23 O 4.711723 5.305032 4.625579 3.251562 3.481751 6 7 8 9 10 6 C 0.000000 7 H 2.185532 0.000000 8 H 3.440146 2.517524 0.000000 9 H 3.860480 4.167339 2.276758 0.000000 10 H 3.362599 4.844173 4.167289 2.517353 0.000000 11 H 2.161677 4.319169 4.951112 4.319022 2.487966 12 H 1.097141 2.487719 4.319038 4.951019 4.319209 13 H 2.943424 2.559874 1.802416 2.910513 4.202979 14 H 3.428935 4.202922 2.910312 1.802402 2.560484 15 C 3.375091 4.415176 4.673541 4.080802 2.907419 16 C 2.929936 3.592351 3.252706 2.669492 2.357066 17 C 2.556539 2.355822 2.669236 3.253365 3.593077 18 C 2.883629 2.906860 4.081043 4.674107 4.415571 19 O 3.306840 4.070892 5.015437 5.015534 4.071154 20 H 3.930545 4.355755 3.390270 2.392108 2.586716 21 H 3.468433 2.585799 2.392626 3.391822 4.356910 22 O 3.480765 3.086404 4.774167 5.734207 5.566930 23 O 4.253591 5.566682 5.733533 4.773616 3.086801 11 12 13 14 15 11 H 0.000000 12 H 2.573409 0.000000 13 H 4.409223 3.679507 0.000000 14 H 3.679924 4.409509 2.293534 0.000000 15 C 3.190496 4.005294 5.309040 4.791896 0.000000 16 C 3.301378 3.847274 4.068162 3.615614 1.509346 17 C 3.847501 3.300214 3.614686 4.068549 2.395847 18 C 4.005236 3.189197 4.791251 5.309458 2.279866 19 O 3.601222 3.600752 5.605667 5.606157 1.404994 20 H 4.185446 4.903074 4.483960 3.780605 2.209267 21 H 4.903600 4.184591 3.780474 4.485056 3.265431 22 O 4.818322 3.436723 5.395065 6.266879 3.404867 23 O 3.438425 4.818785 6.266602 5.395761 1.221486 16 17 18 19 20 16 C 0.000000 17 C 1.518271 0.000000 18 C 2.395742 1.509512 0.000000 19 O 2.402847 2.402991 1.404950 0.000000 20 H 1.106667 2.253196 3.265815 3.261738 0.000000 21 H 2.252986 1.106750 2.209163 3.261412 2.536843 22 O 3.606350 2.505923 1.221482 2.228552 4.446956 23 O 2.505831 3.606460 3.404838 2.228550 2.921347 21 22 23 21 H 0.000000 22 O 2.921283 0.000000 23 O 4.446551 4.430522 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828947 0.8822143 0.6626552 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3657713478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113205853665 A.U. after 12 cycles Convg = 0.7376D-08 -V/T = 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.12D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.55D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.43D-05 Max=3.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.47D-06 Max=4.86D-05 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-06 Max=7.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-07 Max=8.84D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.82D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043178360 0.015327547 -0.036606128 2 6 0.003548168 0.000073285 -0.000483040 3 6 0.003535409 -0.000077453 -0.000481804 4 6 0.043218078 -0.015309591 -0.036652807 5 6 0.000978551 -0.001821423 -0.000430351 6 6 0.000982740 0.001812279 -0.000431677 7 1 0.001201342 0.000901621 -0.000976035 8 1 -0.001674724 0.000017888 -0.000004369 9 1 -0.001674982 -0.000019993 -0.000005082 10 1 0.001205010 -0.000900566 -0.000979214 11 1 -0.003921934 0.000863946 0.000690016 12 1 -0.003919685 -0.000868501 0.000687873 13 1 0.001800341 -0.000530049 0.002090233 14 1 0.001797095 0.000527900 0.002089706 15 6 -0.007634025 0.000069627 0.005203721 16 6 -0.037920772 0.011343707 0.038441869 17 6 -0.037886187 -0.011332889 0.038406694 18 6 -0.007641651 -0.000075059 0.005203449 19 8 -0.003613583 -0.000002361 -0.010737334 20 1 0.001091868 -0.002162212 0.000379099 21 1 0.001089665 0.002163348 0.000382491 22 8 0.001131301 0.002621566 -0.002894726 23 8 0.001129615 -0.002622616 -0.002892585 ------------------------------------------------------------------- Cartesian Forces: Max 0.043218078 RMS 0.013939814 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= -0.0027016079 Current lowest Hessian eigenvalue = 0.0002278129 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.58770 # 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 -1.235903 -1.307867 0.143313 2 6 0 -2.481973 -0.761934 -0.528053 3 6 0 -2.482527 0.761501 -0.527509 4 6 0 -1.237128 1.307737 0.144548 5 6 0 -0.919907 0.673043 1.441788 6 6 0 -0.919413 -0.673904 1.441248 7 1 0 -1.201394 -2.418634 0.156938 8 1 0 -2.492414 -1.138231 -1.586203 9 1 0 -2.492945 1.138567 -1.585393 10 1 0 -1.202438 2.418422 0.158291 11 1 0 -0.583801 1.289599 2.284208 12 1 0 -0.582949 -1.290908 2.283187 13 1 0 -3.409508 -1.149605 -0.034458 14 1 0 -3.410502 1.148160 -0.033926 15 6 0 1.366915 1.140181 -0.247102 16 6 0 0.057084 0.762683 -0.901676 17 6 0 0.057172 -0.762867 -0.901477 18 6 0 1.367288 -1.139732 -0.246736 19 8 0 2.064188 0.000382 0.185468 20 1 0 -0.111995 1.259974 -1.877663 21 1 0 -0.110891 -1.260080 -1.877772 22 8 0 1.871093 -2.214254 0.042276 23 8 0 1.870414 2.214916 0.041665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517058 0.000000 3 C 2.507261 1.523435 0.000000 4 C 2.615605 2.507104 1.516922 0.000000 5 C 2.389539 2.894733 2.515499 1.478613 0.000000 6 C 1.478753 2.515449 2.894773 2.389408 1.346947 7 H 1.111386 2.203122 3.496144 3.726562 3.359842 8 H 2.144486 1.123116 2.174836 3.248692 3.862929 9 H 3.248634 2.174855 1.123123 2.144386 3.443107 10 H 3.726469 3.496132 2.203255 1.111311 2.184842 11 H 3.428629 3.964928 3.433627 2.237255 1.096713 12 H 2.237342 3.433537 3.964945 3.428510 2.163006 13 H 2.186597 1.119931 2.180531 3.284784 3.420447 14 H 3.285173 2.180547 1.119941 2.186520 2.933689 15 C 3.594444 4.302431 3.878174 2.638656 2.880994 16 C 2.655371 2.985106 2.567026 1.751186 2.540545 17 C 1.749472 2.566457 2.985568 2.656460 2.916746 18 C 2.637614 3.877973 4.302859 3.595301 3.371725 19 O 3.550196 4.664528 4.664789 3.550992 3.306908 20 H 3.455621 3.395048 2.773231 2.314636 3.466405 21 H 2.313594 2.773431 3.396271 3.457148 3.925678 22 O 3.238081 4.624250 5.304128 4.698502 4.252623 23 O 4.697823 5.303724 4.624334 3.238885 3.481897 6 7 8 9 10 6 C 0.000000 7 H 2.184730 0.000000 8 H 3.443165 2.518869 0.000000 9 H 3.862849 4.166233 2.276798 0.000000 10 H 3.359845 4.837056 4.166182 2.518704 0.000000 11 H 2.162998 4.319454 4.951488 4.317575 2.485252 12 H 1.096706 2.484990 4.317586 4.951399 4.319500 13 H 2.933355 2.553984 1.802527 2.912252 4.199895 14 H 3.420756 4.199834 2.912049 1.802513 2.554615 15 C 3.371754 4.407337 4.677475 4.085284 2.898245 16 C 2.916611 3.581229 3.252997 2.666721 2.334823 17 C 2.539683 2.333622 2.666484 3.253657 3.581944 18 C 2.880154 2.897700 4.085519 4.678039 4.407721 19 O 3.306588 4.064047 5.019749 5.019849 4.064297 20 H 3.925172 4.342642 3.391567 2.401892 2.583830 21 H 3.466007 2.582922 2.402397 3.393107 4.343777 22 O 3.480909 3.081411 4.780163 5.738950 5.560732 23 O 4.252911 5.560493 5.738276 4.779618 3.081791 11 12 13 14 15 11 H 0.000000 12 H 2.580507 0.000000 13 H 4.394376 3.657989 0.000000 14 H 3.658413 4.394670 2.297765 0.000000 15 C 3.199242 4.014290 5.301184 4.782178 0.000000 16 C 3.292147 3.843206 4.052921 3.595237 1.512161 17 C 3.843442 3.290997 3.594322 4.053323 2.401088 18 C 4.014234 3.197935 4.781520 5.301605 2.279913 19 O 3.616440 3.615963 5.597516 5.598014 1.404439 20 H 4.188633 4.903210 4.480743 3.780478 2.204599 21 H 4.903731 4.187764 3.780328 4.481832 3.256416 22 O 4.830088 3.449140 5.387403 6.261540 3.404434 23 O 3.450852 4.830550 6.261259 5.388112 1.221456 16 17 18 19 20 16 C 0.000000 17 C 1.525550 0.000000 18 C 2.400993 1.512322 0.000000 19 O 2.406544 2.406681 1.404397 0.000000 20 H 1.108348 2.252430 3.256806 3.252515 0.000000 21 H 2.252232 1.108431 2.204489 3.252183 2.520054 22 O 3.611625 2.507490 1.221452 2.227645 4.437236 23 O 2.507397 3.611725 3.404406 2.227643 2.919877 21 22 23 21 H 0.000000 22 O 2.919810 0.000000 23 O 4.436824 4.429171 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863054 0.8852787 0.6640829 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7809784195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.122029859348 A.U. after 12 cycles Convg = 0.5819D-08 -V/T = 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.10D-02 Max=2.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=5.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.07D-06 Max=4.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=9.99D-07 Max=6.51D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.30D-07 Max=8.53D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.66D-08 Max=9.42D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042348232 0.015004951 -0.035363376 2 6 0.004258594 0.000094767 -0.000505057 3 6 0.004250030 -0.000099426 -0.000504594 4 6 0.042440619 -0.015011002 -0.035452337 5 6 0.000660286 -0.001446702 -0.001223091 6 6 0.000662846 0.001437102 -0.001219643 7 1 0.001291774 0.000908069 -0.001053566 8 1 -0.001722052 -0.000025006 0.000036406 9 1 -0.001723097 0.000022581 0.000035577 10 1 0.001295853 -0.000908307 -0.001057141 11 1 -0.003984123 0.000865711 0.000574687 12 1 -0.003981500 -0.000869992 0.000573132 13 1 0.001944892 -0.000524878 0.002206199 14 1 0.001942841 0.000523168 0.002206614 15 6 -0.008232109 0.000058909 0.005812777 16 6 -0.036641504 0.010405933 0.037900841 17 6 -0.036562816 -0.010371926 0.037827334 18 6 -0.008235592 -0.000062858 0.005808340 19 8 -0.003792190 -0.000001578 -0.011397382 20 1 0.000822762 -0.002121743 0.000598035 21 1 0.000821142 0.002123511 0.000599398 22 8 0.001068001 0.002764374 -0.003202287 23 8 0.001067109 -0.002765659 -0.003200865 ------------------------------------------------------------------- Cartesian Forces: Max 0.042440619 RMS 0.013631470 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.84649 # 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 -1.221556 -1.302801 0.131414 2 6 0 -2.480385 -0.761897 -0.528224 3 6 0 -2.480941 0.761461 -0.527681 4 6 0 -1.222739 1.302663 0.132610 5 6 0 -0.919746 0.672582 1.441236 6 6 0 -0.919252 -0.673446 1.440698 7 1 0 -1.195940 -2.415000 0.152493 8 1 0 -2.499542 -1.138440 -1.586010 9 1 0 -2.500080 1.138766 -1.585203 10 1 0 -1.196966 2.414784 0.153830 11 1 0 -0.600182 1.293247 2.286500 12 1 0 -0.599318 -1.294573 2.285475 13 1 0 -3.401346 -1.151745 -0.025164 14 1 0 -3.402345 1.150295 -0.024628 15 6 0 1.363991 1.140202 -0.245000 16 6 0 0.044776 0.766086 -0.888778 17 6 0 0.044900 -0.766253 -0.888611 18 6 0 1.364364 -1.139755 -0.244637 19 8 0 2.063188 0.000381 0.182442 20 1 0 -0.109142 1.251507 -1.875107 21 1 0 -0.108042 -1.251603 -1.875215 22 8 0 1.871360 -2.213525 0.041410 23 8 0 1.870680 2.214186 0.040799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520641 0.000000 3 C 2.506318 1.523358 0.000000 4 C 2.605464 2.506148 1.520511 0.000000 5 C 2.389322 2.893457 2.514331 1.483681 0.000000 6 C 1.483813 2.514282 2.893501 2.389186 1.346028 7 H 1.112694 2.201346 3.493389 3.717813 3.357128 8 H 2.147045 1.122970 2.174864 3.246978 3.865200 9 H 3.246944 2.174882 1.122978 2.146938 3.445884 10 H 3.717733 3.493373 2.201482 1.112622 2.183926 11 H 3.430739 3.959981 3.426319 2.242077 1.096274 12 H 2.242148 3.426231 3.960003 3.430615 2.164511 13 H 2.190621 1.119474 2.181749 3.285626 3.411281 14 H 3.286010 2.181764 1.119482 2.190575 2.922373 15 C 3.577011 4.298537 3.873868 2.619191 2.877067 16 C 2.631479 2.973410 2.551403 1.713985 2.523492 17 C 1.712380 2.550874 2.973895 2.632530 2.903270 18 C 2.618202 3.873666 4.298965 3.577824 3.368069 19 O 3.534181 4.661563 4.661826 3.534932 3.306707 20 H 3.433377 3.389791 2.771486 2.296442 3.462711 21 H 2.295451 2.771680 3.391007 3.434849 3.919209 22 O 3.225469 4.622703 5.302539 4.684586 4.251987 23 O 4.683945 5.302134 4.622790 3.226228 3.481989 6 7 8 9 10 6 C 0.000000 7 H 2.183813 0.000000 8 H 3.445939 2.520193 0.000000 9 H 3.865128 4.165288 2.277206 0.000000 10 H 3.357130 4.829785 4.165231 2.520033 0.000000 11 H 2.164502 4.319724 4.951465 4.315503 2.482394 12 H 1.096268 2.482122 4.315509 4.951382 4.319771 13 H 2.922040 2.547782 1.802683 2.914179 4.196601 14 H 3.411592 4.196537 2.913979 1.802668 2.548426 15 C 3.368100 4.398945 4.681604 4.089890 2.888274 16 C 2.903112 3.569724 3.253753 2.664618 2.312393 17 C 2.522674 2.311266 2.664408 3.254421 3.570422 18 C 2.876230 2.887753 4.090116 4.682168 4.399310 19 O 3.306388 4.056709 5.024226 5.024332 4.056940 20 H 3.918710 4.328461 3.392557 2.411087 2.579372 21 H 3.462313 2.578491 2.411580 3.394086 4.329570 22 O 3.481000 3.075916 4.786343 5.743971 5.554143 23 O 4.252277 5.553918 5.743297 4.785808 3.076275 11 12 13 14 15 11 H 0.000000 12 H 2.587820 0.000000 13 H 4.378162 3.634669 0.000000 14 H 3.635088 4.378460 2.302040 0.000000 15 C 3.207786 4.023184 5.292428 4.771439 0.000000 16 C 3.282722 3.838887 4.037284 3.574495 1.514841 17 C 3.839141 3.281610 3.573619 4.037712 2.405995 18 C 4.023132 3.206475 4.770776 5.292848 2.279957 19 O 3.632093 3.631610 5.588527 5.589028 1.403843 20 H 4.190685 4.902371 4.476217 3.778850 2.199945 21 H 4.902891 4.189814 3.778692 4.477301 3.247340 22 O 4.842148 3.461870 5.378962 6.255526 3.403959 23 O 3.463591 4.842608 6.255247 5.379679 1.221416 16 17 18 19 20 16 C 0.000000 17 C 1.532339 0.000000 18 C 2.405921 1.514989 0.000000 19 O 2.409939 2.410057 1.403803 0.000000 20 H 1.110031 2.251280 3.247735 3.243122 0.000000 21 H 2.251107 1.110109 2.199835 3.242786 2.503111 22 O 3.616592 2.509082 1.221413 2.226672 4.427400 23 O 2.508991 3.616670 3.403932 2.226669 2.918415 21 22 23 21 H 0.000000 22 O 2.918351 0.000000 23 O 4.426980 4.427711 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898366 0.8884585 0.6655586 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2196901846 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.130539603199 A.U. after 12 cycles Convg = 0.6037D-08 -V/T = 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.17D-01 Max=2.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.82D-03 Max=3.37D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=5.01D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.21D-06 Max=5.09D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.72D-07 Max=5.67D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.19D-07 Max=7.81D-07 LinEq1: Iter= 9 NonCon= 3 RMS=1.50D-08 Max=8.77D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=9.54D-09 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 0.040025394 0.014029869 -0.032954077 2 6 0.004873121 0.000108724 -0.000486643 3 6 0.004871385 -0.000114424 -0.000487630 4 6 0.040177634 -0.014065436 -0.033090102 5 6 0.000285474 -0.001119283 -0.001892367 6 6 0.000284866 0.001108916 -0.001881794 7 1 0.001349220 0.000871343 -0.001099711 8 1 -0.001733964 -0.000070080 0.000083966 9 1 -0.001736078 0.000067316 0.000083047 10 1 0.001354124 -0.000873355 -0.001104017 11 1 -0.003988393 0.000849333 0.000453584 12 1 -0.003985473 -0.000853042 0.000453084 13 1 0.002050284 -0.000500766 0.002280709 14 1 0.002050224 0.000499808 0.002282555 15 6 -0.008642764 0.000059478 0.006314448 16 6 -0.033965880 0.009151257 0.036092952 17 6 -0.033839625 -0.009090593 0.035977101 18 6 -0.008640555 -0.000060857 0.006303889 19 8 -0.003919906 -0.000000179 -0.011900636 20 1 0.000584830 -0.002042957 0.000752300 21 1 0.000584110 0.002045936 0.000751018 22 8 0.000980771 0.002849904 -0.003466070 23 8 0.000981202 -0.002850912 -0.003465606 ------------------------------------------------------------------- Cartesian Forces: Max 0.040177634 RMS 0.012863167 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 3.10527 # 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 -1.207263 -1.297836 0.119725 2 6 0 -2.478467 -0.761852 -0.528391 3 6 0 -2.479021 0.761414 -0.527849 4 6 0 -1.208378 1.297680 0.120861 5 6 0 -0.919727 0.672201 1.440417 6 6 0 -0.919234 -0.673070 1.439885 7 1 0 -1.189897 -2.411359 0.147582 8 1 0 -2.507187 -1.138874 -1.585585 9 1 0 -2.507737 1.139186 -1.584783 10 1 0 -1.190899 2.411128 0.148897 11 1 0 -0.617703 1.297069 2.288455 12 1 0 -0.616825 -1.298410 2.287430 13 1 0 -3.392215 -1.153897 -0.014920 14 1 0 -3.393208 1.152444 -0.014370 15 6 0 1.360731 1.140229 -0.242571 16 6 0 0.032791 0.769220 -0.875817 17 6 0 0.032970 -0.769361 -0.875701 18 6 0 1.361105 -1.139781 -0.242214 19 8 0 2.062087 0.000382 0.179067 20 1 0 -0.107033 1.242826 -1.871818 21 1 0 -0.105933 -1.242904 -1.871937 22 8 0 1.871620 -2.212725 0.040410 23 8 0 1.870941 2.213387 0.039800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524235 0.000000 3 C 2.505441 1.523267 0.000000 4 C 2.595517 2.505260 1.524119 0.000000 5 C 2.389132 2.891779 2.512653 1.488546 0.000000 6 C 1.488663 2.512608 2.891826 2.388992 1.345271 7 H 1.114006 2.199596 3.490635 3.709181 3.354513 8 H 2.150152 1.122777 2.175016 3.245868 3.867391 9 H 3.245868 2.175033 1.122785 2.150041 3.448433 10 H 3.709116 3.490610 2.199728 1.113939 2.182985 11 H 3.432857 3.954266 3.418040 2.246633 1.095831 12 H 2.246678 3.417960 3.954294 3.432730 2.166215 13 H 2.193823 1.119057 2.182988 3.286001 3.400858 14 H 3.286367 2.183002 1.119062 2.193823 2.909492 15 C 3.559496 4.294070 3.868925 2.599461 2.872628 16 C 2.607980 2.961639 2.535813 1.677241 2.506321 17 C 1.675809 2.535349 2.962157 2.608972 2.889660 18 C 2.598556 3.868726 4.294497 3.560236 3.364034 19 O 3.518173 4.658125 4.658387 3.518851 3.306594 20 H 3.410529 3.383375 2.768454 2.277442 3.457887 21 H 2.276546 2.768653 3.384585 3.411920 3.911724 22 O 3.212917 4.620803 5.300614 4.670739 4.251404 23 O 4.670162 5.300211 4.620890 3.213611 3.482070 6 7 8 9 10 6 C 0.000000 7 H 2.182877 0.000000 8 H 3.448483 2.521574 0.000000 9 H 3.867329 4.164632 2.278060 0.000000 10 H 3.354509 4.822487 4.164560 2.521418 0.000000 11 H 2.166204 4.320090 4.950975 4.312671 2.479393 12 H 1.095825 2.479116 4.312675 4.950904 4.320134 13 H 2.909172 2.541224 1.802911 2.916334 4.193093 14 H 3.401162 4.193030 2.916142 1.802895 2.541871 15 C 3.364068 4.389954 4.686020 4.094701 2.877368 16 C 2.889469 3.557864 3.255163 2.663418 2.289829 17 C 2.505574 2.288814 2.663245 3.255847 3.558534 18 C 2.871798 2.876884 4.094915 4.686590 4.390290 19 O 3.306278 4.048813 5.028933 5.029049 4.049016 20 H 3.911228 4.313193 3.393400 2.420023 2.573516 21 H 3.457504 2.572687 2.420504 3.394919 4.314264 22 O 3.481082 3.069826 4.792804 5.749377 5.547144 23 O 4.251700 5.546947 5.748698 4.792286 3.070158 11 12 13 14 15 11 H 0.000000 12 H 2.595479 0.000000 13 H 4.360124 3.608945 0.000000 14 H 3.609341 4.360421 2.306341 0.000000 15 C 3.216348 4.032195 5.282549 4.759428 0.000000 16 C 3.273283 3.834478 4.021218 3.553367 1.517257 17 C 3.834760 3.272235 3.552563 4.021681 2.410463 18 C 4.032147 3.215038 4.758772 5.282963 2.280010 19 O 3.648588 3.648099 5.578476 5.578970 1.403186 20 H 4.191848 4.900725 4.470433 3.775874 2.195290 21 H 4.901248 4.190994 3.775723 4.471512 3.238095 22 O 4.854800 3.475260 5.369556 6.248662 3.403437 23 O 3.476987 4.855259 6.248392 5.370269 1.221358 16 17 18 19 20 16 C 0.000000 17 C 1.538581 0.000000 18 C 2.410427 1.517385 0.000000 19 O 2.412868 2.412955 1.403148 0.000000 20 H 1.111697 2.249610 3.238495 3.233400 0.000000 21 H 2.249477 1.111767 2.195184 3.233062 2.485730 22 O 3.621155 2.510616 1.221356 2.225611 4.417297 23 O 2.510531 3.621196 3.403410 2.225606 2.916959 21 22 23 21 H 0.000000 22 O 2.916907 0.000000 23 O 4.416867 4.426112 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934856 0.8917685 0.6670896 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6834751969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.138425742653 A.U. after 12 cycles Convg = 0.4922D-08 -V/T = 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.09D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.61D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.48D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.83D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=4.87D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.64D-07 Max=7.84D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.11D-07 Max=6.84D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.38D-08 Max=9.41D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=8.15D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 85.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035946450 0.012285819 -0.029178771 2 6 0.005342420 0.000109504 -0.000409903 3 6 0.005350144 -0.000116932 -0.000413090 4 6 0.036154136 -0.012351956 -0.029357135 5 6 -0.000171197 -0.000824810 -0.002398611 6 6 -0.000176678 0.000813239 -0.002378782 7 1 0.001363101 0.000781383 -0.001105711 8 1 -0.001701401 -0.000116163 0.000138497 9 1 -0.001704791 0.000113072 0.000137565 10 1 0.001369185 -0.000785421 -0.001111016 11 1 -0.003919851 0.000807130 0.000331710 12 1 -0.003916809 -0.000809919 0.000332780 13 1 0.002099149 -0.000451112 0.002299138 14 1 0.002101918 0.000451223 0.002302883 15 6 -0.008791341 0.000076513 0.006670037 16 6 -0.029652748 0.007503707 0.032756964 17 6 -0.029486863 -0.007417871 0.032604091 18 6 -0.008782354 -0.000074153 0.006651403 19 8 -0.003951091 0.000001896 -0.012190879 20 1 0.000387873 -0.001914867 0.000827618 21 1 0.000388236 0.001919672 0.000823375 22 8 0.000875083 0.002855050 -0.003665742 23 8 0.000877428 -0.002855004 -0.003666421 ------------------------------------------------------------------- Cartesian Forces: Max 0.036154136 RMS 0.011552629 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.36403 # 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 -1.193098 -1.293092 0.108311 2 6 0 -2.476119 -0.761805 -0.528531 3 6 0 -2.476668 0.761363 -0.527991 4 6 0 -1.194115 1.292901 0.109366 5 6 0 -0.919928 0.671888 1.439307 6 6 0 -0.919438 -0.672762 1.438786 7 1 0 -1.183079 -2.407816 0.142081 8 1 0 -2.515598 -1.139608 -1.584827 9 1 0 -2.516169 1.139904 -1.584031 10 1 0 -1.184046 2.407561 0.143367 11 1 0 -0.637088 1.301155 2.290127 12 1 0 -0.636195 -1.302507 2.289112 13 1 0 -3.381784 -1.156022 -0.003315 14 1 0 -3.382755 1.154574 -0.002740 15 6 0 1.357023 1.140271 -0.239692 16 6 0 0.021327 0.772010 -0.862817 17 6 0 0.021582 -0.772109 -0.862771 18 6 0 1.357402 -1.139821 -0.239345 19 8 0 2.060848 0.000383 0.175171 20 1 0 -0.105497 1.233734 -1.867909 21 1 0 -0.104393 -1.233781 -1.868056 22 8 0 1.871882 -2.211830 0.039221 23 8 0 1.871204 2.212492 0.038610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527736 0.000000 3 C 2.504639 1.523168 0.000000 4 C 2.585993 2.504449 1.527644 0.000000 5 C 2.388999 2.889567 2.510320 1.493178 0.000000 6 C 1.493272 2.510283 2.889617 2.388857 1.344650 7 H 1.115281 2.197960 3.487989 3.700878 3.352107 8 H 2.153899 1.122522 2.175341 3.245567 3.869505 9 H 3.245613 2.175357 1.122530 2.153793 3.450738 10 H 3.700830 3.487947 2.198081 1.115223 2.182150 11 H 3.435053 3.947490 3.408404 2.250793 1.095386 12 H 2.250805 3.408342 3.947527 3.434925 2.168157 13 H 2.195814 1.118700 2.184236 3.285699 3.388680 14 H 3.286031 2.184251 1.118703 2.195870 2.894479 15 C 3.541959 4.288857 3.863143 2.579427 2.867564 16 C 2.585065 2.949843 2.520358 1.641270 2.489128 17 C 1.640083 2.519987 2.950401 2.585969 2.875958 18 C 2.578645 3.862954 4.289279 3.542595 3.359523 19 O 3.502244 4.654052 4.654308 3.502816 3.306657 20 H 3.387207 3.375790 2.764230 2.257921 3.452050 21 H 2.257172 2.764449 3.376991 3.388483 3.903245 22 O 3.200462 4.618445 5.298254 4.657081 4.250914 23 O 4.656600 5.297859 4.618529 3.201068 3.482216 6 7 8 9 10 6 C 0.000000 7 H 2.182055 0.000000 8 H 3.450784 2.523127 0.000000 9 H 3.869460 4.164481 2.279512 0.000000 10 H 3.352091 4.815377 4.164383 2.522976 0.000000 11 H 2.168145 4.320727 4.949889 4.308833 2.476262 12 H 1.095381 2.475991 4.308840 4.949839 4.320760 13 H 2.894191 2.534252 1.803256 2.918772 4.189355 14 H 3.388965 4.189292 2.918601 1.803238 2.534885 15 C 3.359561 4.380273 4.690887 4.099861 2.865273 16 C 2.875722 3.545660 3.257540 2.663528 2.267235 17 C 2.488484 2.266379 2.663400 3.258249 3.546287 18 C 2.866753 2.864846 4.100055 4.691469 4.380565 19 O 3.306350 4.040245 5.033987 5.034121 4.040403 20 H 3.902750 4.296758 3.394329 2.429142 2.566392 21 H 3.451702 2.565653 2.429609 3.395838 4.297772 22 O 3.481233 3.062969 4.799706 5.755350 5.539703 23 O 4.251219 5.539549 5.754664 4.799213 3.063263 11 12 13 14 15 11 H 0.000000 12 H 2.603663 0.000000 13 H 4.339465 3.579796 0.000000 14 H 3.580142 4.339749 2.310596 0.000000 15 C 3.225267 4.041650 5.271160 4.745719 0.000000 16 C 3.264132 3.830223 4.004650 3.531835 1.519205 17 C 3.830541 3.263183 3.531141 4.005155 2.414296 18 C 4.041607 3.223972 4.745089 5.271558 2.280092 19 O 3.666594 3.666103 5.566990 5.567461 1.402435 20 H 4.192422 4.898468 4.463374 3.771676 2.190614 21 H 4.898996 4.191609 3.771552 4.464449 3.228533 22 O 4.868529 3.489890 5.358876 6.240645 3.402859 23 O 3.491617 4.868987 6.240396 5.359570 1.221267 16 17 18 19 20 16 C 0.000000 17 C 1.544119 0.000000 18 C 2.414314 1.519306 0.000000 19 O 2.415051 2.415093 1.402399 0.000000 20 H 1.113322 2.247188 3.228941 3.223101 0.000000 21 H 2.247111 1.113377 2.190519 3.222763 2.467515 22 O 3.625124 2.511971 1.221266 2.224427 4.406709 23 O 2.511893 3.625112 3.402831 2.224420 2.915499 21 22 23 21 H 0.000000 22 O 2.915467 0.000000 23 O 4.406264 4.424323 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972556 0.8952371 0.6686879 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1754080344 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.145335685889 A.U. after 12 cycles Convg = 0.4398D-08 -V/T = 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.43D-03 Max=3.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=4.62D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.23D-04 Max=1.29D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=3.17D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.80D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.47D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.05D-07 Max=6.97D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-08 Max=8.78D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.41D-09 Max=6.92D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 84.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029928581 0.009694550 -0.023911282 2 6 0.005593779 0.000087694 -0.000246976 3 6 0.005612984 -0.000097614 -0.000252982 4 6 0.030169434 -0.009784729 -0.024112990 5 6 -0.000746614 -0.000550685 -0.002684425 6 6 -0.000758584 0.000537373 -0.002654144 7 1 0.001317776 0.000629111 -0.001058426 8 1 -0.001609748 -0.000161029 0.000199949 9 1 -0.001614439 0.000157680 0.000199150 10 1 0.001325155 -0.000634948 -0.001064788 11 1 -0.003752750 0.000725948 0.000214600 12 1 -0.003749927 -0.000727483 0.000217718 13 1 0.002064883 -0.000366160 0.002237142 14 1 0.002071182 0.000367567 0.002243075 15 6 -0.008564624 0.000115404 0.006813737 16 6 -0.023561257 0.005434944 0.027672288 17 6 -0.023380339 -0.005333321 0.027501582 18 6 -0.008548870 -0.000108267 0.006785594 19 8 -0.003807777 0.000004592 -0.012172140 20 1 0.000243452 -0.001720324 0.000808994 21 1 0.000244791 0.001727428 0.000802095 22 8 0.000759002 0.002740379 -0.003768004 23 8 0.000763912 -0.002738108 -0.003769766 ------------------------------------------------------------------- Cartesian Forces: Max 0.030169434 RMS 0.009648266 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 = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 3.62276 # 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 -1.179217 -1.288797 0.097327 2 6 0 -2.473152 -0.761765 -0.528585 3 6 0 -2.473688 0.761317 -0.528048 4 6 0 -1.180105 1.288555 0.098274 5 6 0 -0.920531 0.671637 1.437847 6 6 0 -0.920050 -0.672518 1.437345 7 1 0 -1.175160 -2.404589 0.135782 8 1 0 -2.525202 -1.140801 -1.583527 9 1 0 -2.525806 1.141076 -1.582735 10 1 0 -1.176078 2.404293 0.137025 11 1 0 -0.659623 1.305610 2.291617 12 1 0 -0.658715 -1.306966 2.290628 13 1 0 -3.369509 -1.157995 0.010368 14 1 0 -3.370429 1.156559 0.010987 15 6 0 1.352682 1.140349 -0.236127 16 6 0 0.010774 0.774287 -0.849869 17 6 0 0.011121 -0.774332 -0.849913 18 6 0 1.353071 -1.139895 -0.235798 19 8 0 2.059428 0.000385 0.170435 20 1 0 -0.104293 1.223967 -1.863517 21 1 0 -0.103178 -1.223962 -1.863711 22 8 0 1.872162 -2.210804 0.037734 23 8 0 1.871487 2.211467 0.037122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530947 0.000000 3 C 2.503940 1.523082 0.000000 4 C 2.577352 2.503744 1.530887 0.000000 5 C 2.388977 2.886543 2.507007 1.497472 0.000000 6 C 1.497536 2.506984 2.886597 2.388838 1.344155 7 H 1.116461 2.196597 3.485657 3.693338 3.350130 8 H 2.158437 1.122177 2.175946 3.246461 3.871512 9 H 3.246567 2.175961 1.122185 2.158345 3.452709 10 H 3.693305 3.485594 2.196699 1.116419 2.181638 11 H 3.437417 3.939094 3.396704 2.254317 1.094951 12 H 2.254289 3.396673 3.939143 3.437294 2.170403 13 H 2.195916 1.118446 2.185439 3.284329 3.373832 14 H 3.284606 2.185454 1.118445 2.196033 2.876297 15 C 3.524551 4.282590 3.856163 2.559062 2.861709 16 C 2.563119 2.938124 2.505252 1.606748 2.472147 17 C 1.605878 2.505000 2.938723 2.563900 2.862280 18 C 2.558442 3.855995 4.283001 3.525047 3.354400 19 O 3.486568 4.649063 4.649305 3.486999 3.307124 20 H 3.363682 3.366997 2.758905 2.238341 3.445333 21 H 2.237797 2.759161 3.368181 3.364803 3.893796 22 O 3.188191 4.615429 5.295283 4.643868 4.250637 23 O 4.643519 5.294905 4.615506 3.188686 3.482595 6 7 8 9 10 6 C 0.000000 7 H 2.181562 0.000000 8 H 3.452748 2.525034 0.000000 9 H 3.871493 4.165247 2.281877 0.000000 10 H 3.350097 4.808883 4.165109 2.524889 0.000000 11 H 2.170391 4.321918 4.947934 4.303524 2.473075 12 H 1.094948 2.472823 4.303540 4.947917 4.321934 13 H 2.876074 2.526834 1.803787 2.921564 4.185341 14 H 3.374075 4.185279 2.921429 1.803768 2.527431 15 C 3.354446 4.369770 4.696501 4.105609 2.851565 16 C 2.861997 3.533157 3.261440 2.665683 2.244882 17 C 2.471638 2.244236 2.665600 3.262179 3.533716 18 C 2.860931 2.851224 4.105774 4.697101 4.369996 19 O 3.306833 4.030839 5.039595 5.039757 4.030929 20 H 3.893302 4.279062 3.395780 2.439146 2.558137 21 H 3.445046 2.557538 2.439594 3.397275 4.279988 22 O 3.481620 3.055051 4.807308 5.762217 5.531794 23 O 4.250961 5.531706 5.761517 4.806856 3.055292 11 12 13 14 15 11 H 0.000000 12 H 2.612576 0.000000 13 H 4.314734 3.545445 0.000000 14 H 3.545696 4.314987 2.314554 0.000000 15 C 3.235147 4.052106 5.257588 4.729599 0.000000 16 C 3.255867 3.826559 3.987484 3.509949 1.520328 17 C 3.826914 3.255054 3.509407 3.988029 2.417131 18 C 4.052068 3.233887 4.729026 5.257952 2.280244 19 O 3.687312 3.686826 5.553451 5.553874 1.401535 20 H 4.192875 4.895909 4.454977 3.766425 2.185902 21 H 4.896440 4.192141 3.766356 4.456041 3.218466 22 O 4.884168 3.506821 5.346426 6.230940 3.402218 23 O 3.508539 4.884627 6.230732 5.347074 1.221113 16 17 18 19 20 16 C 0.000000 17 C 1.548620 0.000000 18 C 2.417217 1.520396 0.000000 19 O 2.415973 2.415959 1.401500 0.000000 20 H 1.114870 2.243638 3.218885 3.211822 0.000000 21 H 2.243627 1.114907 2.185825 3.211486 2.447929 22 O 3.628136 2.512935 1.221115 2.223069 4.395314 23 O 2.512865 3.628056 3.402186 2.223056 2.913982 21 22 23 21 H 0.000000 22 O 2.913987 0.000000 23 O 4.394843 4.422271 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011432 0.8989071 0.6703678 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6993034801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.150906472709 A.U. after 12 cycles Convg = 0.4605D-08 -V/T = 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.27D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.91D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.06D-05 Max=3.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.53D-06 Max=5.54D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.16D-07 Max=5.53D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.99D-08 Max=7.01D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=8.35D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=5.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.83 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 0.022022611 0.006292648 -0.017223801 2 6 0.005505927 0.000029185 0.000044023 3 6 0.005536826 -0.000042212 0.000035162 4 6 0.022252727 -0.006390087 -0.017413141 5 6 -0.001493435 -0.000285853 -0.002659236 6 6 -0.001512998 0.000270282 -0.002619466 7 1 0.001189326 0.000411994 -0.000937632 8 1 -0.001434761 -0.000199147 0.000267199 9 1 -0.001440391 0.000195696 0.000266772 10 1 0.001197575 -0.000418633 -0.000944657 11 1 -0.003442324 0.000583298 0.000107905 12 1 -0.003440308 -0.000583384 0.000113292 13 1 0.001905270 -0.000232940 0.002052378 14 1 0.001915267 0.000235577 0.002060258 15 6 -0.007777287 0.000180211 0.006622355 16 6 -0.015833664 0.003043301 0.020766808 17 6 -0.015680633 -0.002945232 0.020613405 18 6 -0.007757060 -0.000167826 0.006584699 19 8 -0.003349960 0.000007582 -0.011669316 20 1 0.000166444 -0.001433787 0.000683926 21 1 0.000168080 0.001443100 0.000675740 22 8 0.000647367 0.002435230 -0.003712182 23 8 0.000655402 -0.002429003 -0.003714489 ------------------------------------------------------------------- Cartesian Forces: Max 0.022252727 RMS 0.007183965 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 = 0.25860 NET REACTION COORDINATE UP TO THIS POINT = 3.88136 # 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 -1.166025 -1.285485 0.087178 2 6 0 -2.469199 -0.761765 -0.528368 3 6 0 -2.469708 0.761306 -0.527838 4 6 0 -1.166759 1.285174 0.087999 5 6 0 -0.922054 0.671462 1.435938 6 6 0 -0.921591 -0.672357 1.435468 7 1 0 -1.165610 -2.402184 0.128397 8 1 0 -2.536711 -1.142795 -1.581206 9 1 0 -2.537365 1.143041 -1.580418 10 1 0 -1.166455 2.401833 0.129579 11 1 0 -0.687757 1.310453 2.293187 12 1 0 -0.686839 -1.311803 2.292251 13 1 0 -3.354550 -1.159380 0.027376 14 1 0 -3.355374 1.157972 0.028073 15 6 0 1.347431 1.140515 -0.231426 16 6 0 0.002010 0.775721 -0.837327 17 6 0 0.002450 -0.775701 -0.837469 18 6 0 1.347836 -1.140050 -0.231127 19 8 0 2.057836 0.000390 0.164225 20 1 0 -0.102896 1.213266 -1.858915 21 1 0 -0.101770 -1.213173 -1.859176 22 8 0 1.872509 -2.209615 0.035732 23 8 0 1.871839 2.210284 0.035119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533441 0.000000 3 C 2.503435 1.523071 0.000000 4 C 2.570660 2.503241 1.533417 0.000000 5 C 2.389209 2.882065 2.501943 1.501154 0.000000 6 C 1.501186 2.501946 2.882122 2.389081 1.343819 7 H 1.117459 2.195827 3.484104 3.687579 3.349072 8 H 2.163942 1.121699 2.177079 3.249315 3.873216 9 H 3.249491 2.177095 1.121706 2.163881 3.453987 10 H 3.687562 3.484019 2.195904 1.117433 2.181854 11 H 3.440074 3.927950 3.381581 2.256754 1.094568 12 H 2.256692 3.381603 3.928015 3.439962 2.173002 13 H 2.192970 1.118389 2.186376 3.281150 3.354559 14 H 3.281345 2.186395 1.118386 2.193127 2.853038 15 C 3.507770 4.274753 3.847364 2.538526 2.854939 16 C 2.543146 2.926806 2.491060 1.575370 2.456114 17 C 1.574860 2.490941 2.927426 2.543766 2.849099 18 C 2.538103 3.847233 4.275141 3.508096 3.348594 19 O 3.471699 4.642695 4.642908 3.471959 3.308677 20 H 3.340850 3.357155 2.752786 2.219785 3.438114 21 H 2.219496 2.753096 3.358296 3.341770 3.883619 22 O 3.176374 4.611388 5.291392 4.631785 4.250972 23 O 4.631601 5.291049 4.611451 3.176744 3.483692 6 7 8 9 10 6 C 0.000000 7 H 2.181806 0.000000 8 H 3.454019 2.527591 0.000000 9 H 3.873237 4.167779 2.285837 0.000000 10 H 3.349021 4.804016 4.167586 2.527458 0.000000 11 H 2.172992 4.324156 4.944489 4.295800 2.470113 12 H 1.094567 2.469901 4.295841 4.944520 4.324150 13 H 2.852929 2.519171 1.804625 2.924711 4.180961 14 H 3.354723 4.180890 2.924640 1.804607 2.519694 15 C 3.348657 4.358390 4.703401 4.112352 2.835643 16 C 2.848783 3.520659 3.267900 2.671243 2.223613 17 C 2.455763 2.223220 2.671187 3.268671 3.521113 18 C 2.854220 2.835428 4.112472 4.704028 4.358520 19 O 3.308419 4.020479 5.046114 5.046317 4.020471 20 H 3.883142 4.260311 3.398765 2.451353 2.549109 21 H 3.437916 2.548715 2.451766 3.400232 4.261100 22 O 3.482731 3.045626 4.815995 5.770549 5.523546 23 O 4.251335 5.523555 5.769832 4.815605 3.045792 11 12 13 14 15 11 H 0.000000 12 H 2.622257 0.000000 13 H 4.283194 3.502795 0.000000 14 H 3.502881 4.283383 2.317352 0.000000 15 C 3.247235 4.064611 5.240718 4.709992 0.000000 16 C 3.249897 3.824464 3.969738 3.488132 1.519983 17 C 3.824843 3.249256 3.487780 3.970294 2.418294 18 C 4.064574 3.246049 4.709525 5.241018 2.280565 19 O 3.713089 3.712625 5.536941 5.537272 1.400393 20 H 4.194217 4.893786 4.445311 3.760638 2.181161 21 H 4.894302 4.193611 3.760658 4.446344 3.207742 22 O 4.903258 3.528201 5.331529 6.218638 3.401537 23 O 3.529886 4.903731 6.218507 5.332089 1.220842 16 17 18 19 20 16 C 0.000000 17 C 1.551422 0.000000 18 C 2.418451 1.520021 0.000000 19 O 2.414677 2.414606 1.400360 0.000000 20 H 1.116285 2.238401 3.208179 3.198895 0.000000 21 H 2.238448 1.116302 2.181112 3.198560 2.426439 22 O 3.629494 2.513107 1.220846 2.221481 4.382696 23 O 2.513044 3.629343 3.401500 2.221462 2.912213 21 22 23 21 H 0.000000 22 O 2.912276 0.000000 23 O 4.382185 4.419899 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050738 0.9028019 0.6721192 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2525246851 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.154850352461 A.U. after 12 cycles Convg = 0.4967D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.98D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.66D-04 Max=4.25D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.53D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.21D-05 Max=3.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.41D-06 Max=5.15D-05 LinEq1: Iter= 7 NonCon= 48 RMS=7.89D-07 Max=5.19D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.61D-08 Max=6.88D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.94D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=5.60D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.31 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 0.012922944 0.002449458 -0.009714271 2 6 0.004854301 -0.000079596 0.000509910 3 6 0.004892767 0.000063650 0.000499733 4 6 0.013084630 -0.002528015 -0.009846023 5 6 -0.002469251 -0.000026274 -0.002175636 6 6 -0.002495963 0.000008516 -0.002131789 7 1 0.000943382 0.000151612 -0.000714425 8 1 -0.001136928 -0.000214754 0.000334309 9 1 -0.001142377 0.000211473 0.000334601 10 1 0.000951034 -0.000157185 -0.000720884 11 1 -0.002910967 0.000343323 0.000012890 12 1 -0.002910697 -0.000342242 0.000019993 13 1 0.001555383 -0.000042855 0.001671290 14 1 0.001567852 0.000045944 0.001679614 15 6 -0.006114734 0.000266530 0.005844707 16 6 -0.007374574 0.000742078 0.012442195 17 6 -0.007298680 -0.000674067 0.012349352 18 6 -0.006096469 -0.000249842 0.005801114 19 8 -0.002318138 0.000009919 -0.010344100 20 1 0.000171029 -0.001021675 0.000455737 21 1 0.000171392 0.001031602 0.000449045 22 8 0.000571376 0.001814486 -0.003378052 23 8 0.000582687 -0.001802087 -0.003379312 ------------------------------------------------------------------- Cartesian Forces: Max 0.013084630 RMS 0.004420749 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 = 0.25806 NET REACTION COORDINATE UP TO THIS POINT = 4.13942 # 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 -1.154703 -1.284450 0.079021 2 6 0 -2.463755 -0.761910 -0.527258 3 6 0 -2.464214 0.761429 -0.526740 4 6 0 -1.155285 1.284060 0.079718 5 6 0 -0.926181 0.671416 1.433596 6 6 0 -0.925756 -0.672335 1.433178 7 1 0 -1.154038 -2.401811 0.120067 8 1 0 -2.550724 -1.146197 -1.576777 9 1 0 -2.551446 1.146400 -1.575991 10 1 0 -1.154788 2.401396 0.121168 11 1 0 -0.725550 1.314966 2.295679 12 1 0 -0.724652 -1.316298 2.294844 13 1 0 -3.336580 -1.158777 0.049063 14 1 0 -3.337239 1.157413 0.049879 15 6 0 1.341312 1.140885 -0.224979 16 6 0 -0.002983 0.775824 -0.826576 17 6 0 -0.002498 -0.775742 -0.826791 18 6 0 1.341732 -1.140398 -0.224734 19 8 0 2.056593 0.000400 0.155417 20 1 0 -0.099815 1.202236 -1.854892 21 1 0 -0.098708 -1.202015 -1.855223 22 8 0 1.873099 -2.208425 0.032822 23 8 0 1.872442 2.209110 0.032210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534354 0.000000 3 C 2.503475 1.523339 0.000000 4 C 2.568511 2.503300 1.534351 0.000000 5 C 2.390085 2.874632 2.493304 1.503597 0.000000 6 C 1.503610 2.493347 2.874685 2.389983 1.343751 7 H 1.118115 2.196284 3.484395 3.686093 3.349926 8 H 2.170174 1.121039 2.179242 3.255361 3.873654 9 H 3.255609 2.179261 1.121043 2.170158 3.453217 10 H 3.686087 3.484302 2.196332 1.118104 2.183474 11 H 3.443067 3.912000 3.360864 2.257456 1.094348 12 H 2.257394 3.360965 3.912079 3.442976 2.175631 13 H 2.185698 1.118692 2.186266 3.275124 3.328146 14 H 3.275212 2.186290 1.118689 2.185830 2.822067 15 C 3.493531 4.265037 3.836284 2.519193 2.848297 16 C 2.528101 2.917125 2.479469 1.551603 2.443680 17 C 1.551404 2.479456 2.917700 2.528530 2.838451 18 C 2.518970 3.836211 4.265370 3.493678 3.343077 19 O 3.459638 4.634729 4.634890 3.459722 3.313751 20 H 3.322111 3.347940 2.747487 2.205319 3.432026 21 H 2.205271 2.747841 3.348970 3.322788 3.874375 22 O 3.165983 4.605909 5.286343 4.622852 4.253424 23 O 4.622852 5.286074 4.605952 3.166244 3.487216 6 7 8 9 10 6 C 0.000000 7 H 2.183453 0.000000 8 H 3.453244 2.531121 0.000000 9 H 3.873727 4.173627 2.292597 0.000000 10 H 3.349872 4.803207 4.173376 2.531011 0.000000 11 H 2.175627 4.327970 4.938066 4.283939 2.468415 12 H 1.094349 2.468273 4.284031 4.938159 4.327947 13 H 2.822140 2.512700 1.805847 2.927640 4.176152 14 H 3.328174 4.176048 2.927668 1.805836 2.513099 15 C 3.343179 4.347014 4.712329 4.120537 2.817662 16 C 2.838162 3.509762 3.278406 2.682091 2.206209 17 C 2.443473 2.206056 2.682009 3.279187 3.510072 18 C 2.847676 2.817609 4.120590 4.712979 4.347018 19 O 3.313556 4.009990 5.053963 5.054217 4.009853 20 H 3.873965 4.242759 3.405795 2.468076 2.540820 21 H 3.431931 2.540669 2.468406 3.407190 4.243347 22 O 3.486281 3.034562 4.825903 5.780979 5.516008 23 O 4.253862 5.516149 5.780253 4.825603 3.034634 11 12 13 14 15 11 H 0.000000 12 H 2.631264 0.000000 13 H 4.240774 3.448262 0.000000 14 H 3.448094 4.240840 2.316191 0.000000 15 C 3.264344 4.081110 5.219791 4.686647 0.000000 16 C 3.249808 3.826361 3.952504 3.468580 1.517339 17 C 3.826707 3.249355 3.468420 3.952991 2.416912 18 C 4.081048 3.263305 4.686353 5.219973 2.281283 19 O 3.748217 3.747821 5.517365 5.517540 1.398941 20 H 4.198987 4.894256 4.435772 3.756472 2.176517 21 H 4.894703 4.198562 3.756592 4.436710 3.196957 22 O 4.928264 3.558222 5.314393 6.202965 3.401049 23 O 3.559824 4.928784 6.202971 5.314805 1.220389 16 17 18 19 20 16 C 0.000000 17 C 1.551566 0.000000 18 C 2.417101 1.517366 0.000000 19 O 2.409864 2.409768 1.398913 0.000000 20 H 1.117425 2.231336 3.197406 3.183684 0.000000 21 H 2.231396 1.117425 2.176502 3.183363 2.404251 22 O 3.628221 2.511847 1.220396 2.219821 4.369034 23 O 2.511781 3.628033 3.401011 2.219796 2.909424 21 22 23 21 H 0.000000 22 O 2.909570 0.000000 23 O 4.368480 4.417535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085543 0.9066176 0.6737165 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7783326444 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157155242758 A.U. after 12 cycles Convg = 0.6016D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.08D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.21D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.41D-04 Max=4.18D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.19D-05 Max=4.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.21D-06 Max=5.33D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.63D-07 Max=5.27D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.33D-08 Max=6.53D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=7.54D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=6.14D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.91 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 0.004984374 -0.000543623 -0.003299176 2 6 0.003291132 -0.000205203 0.001064965 3 6 0.003324551 0.000188730 0.001057351 4 6 0.005049516 0.000504786 -0.003353386 5 6 -0.003568888 0.000189919 -0.001084474 6 6 -0.003598752 -0.000207494 -0.001049051 7 1 0.000565041 -0.000055714 -0.000379694 8 1 -0.000683941 -0.000165889 0.000369389 9 1 -0.000687105 0.000163143 0.000370615 10 1 0.000569549 0.000052944 -0.000383581 11 1 -0.002072354 -0.000005659 -0.000088110 12 1 -0.002074923 0.000006779 -0.000081708 13 1 0.000966721 0.000149677 0.001019835 14 1 0.000977572 -0.000148013 0.001025013 15 6 -0.003231171 0.000327459 0.004028375 16 6 -0.000915900 -0.000456256 0.004617186 17 6 -0.000923529 0.000479706 0.004599920 18 6 -0.003225924 -0.000310045 0.003990284 19 8 -0.000383157 0.000009272 -0.007679233 20 1 0.000227173 -0.000489010 0.000191583 21 1 0.000224458 0.000495345 0.000189448 22 8 0.000586263 0.000766526 -0.002564293 23 8 0.000599294 -0.000747380 -0.002561259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007679233 RMS 0.002128813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25594 NET REACTION COORDINATE UP TO THIS POINT = 4.39536 # 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 -1.147200 -1.286777 0.074734 2 6 0 -2.457872 -0.762333 -0.524087 3 6 0 -2.458265 0.761809 -0.523583 4 6 0 -1.147677 1.286325 0.075343 5 6 0 -0.936873 0.671511 1.431977 6 6 0 -0.936523 -0.672468 1.431628 7 1 0 -1.142680 -2.404404 0.113547 8 1 0 -2.564265 -1.150375 -1.569613 9 1 0 -2.565031 1.150514 -1.568825 10 1 0 -1.143353 2.403935 0.114577 11 1 0 -0.772853 1.316456 2.300639 12 1 0 -0.772076 -1.317777 2.299943 13 1 0 -3.320396 -1.154814 0.071431 14 1 0 -3.320867 1.153481 0.072356 15 6 0 1.337229 1.141515 -0.218277 16 6 0 -0.002543 0.775075 -0.820277 17 6 0 -0.002101 -0.774962 -0.820495 18 6 0 1.337643 -1.140988 -0.218104 19 8 0 2.058524 0.000413 0.143899 20 1 0 -0.093229 1.194987 -1.852513 21 1 0 -0.092235 -1.194675 -1.852854 22 8 0 1.874499 -2.208218 0.028995 23 8 0 1.873867 2.208945 0.028397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533457 0.000000 3 C 2.504711 1.524143 0.000000 4 C 2.573102 2.504581 1.533450 0.000000 5 C 2.391911 2.862784 2.479315 1.504291 0.000000 6 C 1.504301 2.479395 2.862813 2.391854 1.343979 7 H 1.118310 2.198341 3.487349 3.690930 3.352890 8 H 2.174985 1.120277 2.182169 3.263450 3.870041 9 H 3.263728 2.182188 1.120277 2.175000 3.447485 10 H 3.690929 3.487278 2.198367 1.118307 2.186200 11 H 3.445520 3.890980 3.335337 2.256844 1.094271 12 H 2.256819 3.335501 3.891042 3.445470 2.176646 13 H 2.177202 1.119210 2.184207 3.268009 3.296624 14 H 3.267980 2.184227 1.119210 2.177248 2.786448 15 C 3.486379 4.256871 3.826638 2.506380 2.848822 16 C 2.522403 2.912043 2.473615 1.541053 2.440563 17 C 1.540987 2.473627 2.912484 2.522652 2.835439 18 C 2.506283 3.826610 4.257097 3.486370 3.343852 19 O 3.455185 4.628804 4.628891 3.455140 3.328952 20 H 3.314255 3.344750 2.747197 2.199280 3.431273 21 H 2.199325 2.747505 3.345577 3.314704 3.871199 22 O 3.159400 4.600644 5.281974 4.620338 4.262043 23 O 4.620504 5.281827 4.600679 3.159613 3.497713 6 7 8 9 10 6 C 0.000000 7 H 2.186193 0.000000 8 H 3.447519 2.535059 0.000000 9 H 3.870145 4.182213 2.300889 0.000000 10 H 3.352859 4.808340 4.181938 2.534971 0.000000 11 H 2.176646 4.331852 4.926790 4.267574 2.469564 12 H 1.094274 2.469501 4.267719 4.926917 4.331837 13 H 2.786690 2.511114 1.806870 2.928405 4.172059 14 H 3.296484 4.171899 2.928525 1.806867 2.511371 15 C 3.344050 4.339769 4.722343 4.129370 2.803174 16 C 2.835274 3.504429 3.291091 2.695853 2.197404 17 C 2.440432 2.197370 2.695700 3.291819 3.504598 18 C 2.848326 2.803251 4.129353 4.722955 4.339643 19 O 3.328862 4.003970 5.062669 5.062946 4.003723 20 H 3.870932 4.233480 3.418592 2.488426 2.536486 21 H 3.431231 2.536456 2.488598 3.419840 4.233867 22 O 3.496820 3.024733 4.834998 5.791679 5.512414 23 O 4.262615 5.512694 5.791000 4.834791 3.024742 11 12 13 14 15 11 H 0.000000 12 H 2.634233 0.000000 13 H 4.191243 3.389212 0.000000 14 H 3.388832 4.191133 2.308296 0.000000 15 C 3.290592 4.103501 5.201013 4.667169 0.000000 16 C 3.259845 3.835099 3.940528 3.457059 1.513827 17 C 3.835305 3.259546 3.457008 3.940848 2.414406 18 C 4.103327 3.289792 4.667050 5.201026 2.282503 19 O 3.794759 3.794529 5.502053 5.502048 1.397695 20 H 4.210144 4.900786 4.431448 3.758256 2.172509 21 H 4.901074 4.209876 3.758389 4.432193 3.189513 22 O 4.959049 3.599229 5.300792 6.188273 3.401546 23 O 3.600659 4.959708 6.188465 5.301055 1.219933 16 17 18 19 20 16 C 0.000000 17 C 1.550037 0.000000 18 C 2.414542 1.513857 0.000000 19 O 2.403692 2.403630 1.397681 0.000000 20 H 1.118060 2.225773 3.189901 3.169023 0.000000 21 H 2.225797 1.118055 2.172520 3.168757 2.389662 22 O 3.625547 2.509479 1.219939 2.219261 4.358191 23 O 2.509412 3.625407 3.401522 2.219246 2.904376 21 22 23 21 H 0.000000 22 O 2.904594 0.000000 23 O 4.357670 4.417163 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101098 0.9085661 0.6741326 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0392908807 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158289368666 A.U. after 12 cycles Convg = 0.5961D-08 -V/T = 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.20D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.22D-04 Max=4.23D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=3.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.96D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=5.04D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.15D-08 Max=6.00D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.25D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.17D-09 Max=6.13D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368591 -0.000860735 -0.000489017 2 6 0.001180058 -0.000186421 0.001030658 3 6 0.001196148 0.000173529 0.001026585 4 6 0.001388451 0.000848142 -0.000506617 5 6 -0.003884789 0.000231295 0.000149913 6 6 -0.003909933 -0.000243398 0.000167480 7 1 0.000213313 -0.000062720 -0.000092040 8 1 -0.000243589 -0.000044983 0.000264360 9 1 -0.000243772 0.000043021 0.000265308 10 1 0.000214438 0.000061857 -0.000093304 11 1 -0.001149569 -0.000220112 -0.000173670 12 1 -0.001154139 0.000221081 -0.000171548 13 1 0.000362737 0.000132142 0.000353957 14 1 0.000367440 -0.000132269 0.000354534 15 6 -0.000190026 0.000207014 0.001376969 16 6 0.000653719 -0.000188259 0.001081306 17 6 0.000634191 0.000191635 0.001089274 18 6 -0.000197411 -0.000194285 0.001359916 19 8 0.001670529 0.000005105 -0.004303325 20 1 0.000166905 -0.000096504 0.000061963 21 1 0.000163492 0.000097354 0.000062578 22 8 0.000691595 -0.000151683 -0.001412112 23 8 0.000701620 0.000169195 -0.001403169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004303325 RMS 0.001067165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.64770 # 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 -1.143772 -1.289011 0.074176 2 6 0 -2.455052 -0.762777 -0.520783 3 6 0 -2.455392 0.762202 -0.520297 4 6 0 -1.144184 1.288520 0.074730 5 6 0 -0.954093 0.671574 1.433336 6 6 0 -0.953842 -0.672566 1.433038 7 1 0 -1.135911 -2.406648 0.111618 8 1 0 -2.571567 -1.152373 -1.564026 9 1 0 -2.572311 1.152433 -1.563255 10 1 0 -1.136556 2.406144 0.112605 11 1 0 -0.818165 1.315604 2.307185 12 1 0 -0.817608 -1.316934 2.306595 13 1 0 -3.312811 -1.152009 0.084056 14 1 0 -3.313174 1.150679 0.084995 15 6 0 1.339265 1.141917 -0.216089 16 6 0 0.000083 0.774692 -0.815954 17 6 0 0.000466 -0.774569 -0.816141 18 6 0 1.339647 -1.141348 -0.215953 19 8 0 2.066314 0.000426 0.132075 20 1 0 -0.087803 1.192689 -1.849621 21 1 0 -0.086936 -1.192374 -1.849923 22 8 0 1.877426 -2.209259 0.025311 23 8 0 1.876820 2.210033 0.024749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533086 0.000000 3 C 2.506236 1.524979 0.000000 4 C 2.577531 2.506159 1.533080 0.000000 5 C 2.393154 2.851109 2.465521 1.504184 0.000000 6 C 1.504189 2.465601 2.851093 2.393135 1.344141 7 H 1.118292 2.200539 3.490266 3.695362 3.354914 8 H 2.177378 1.119695 2.183682 3.268166 3.863572 9 H 3.268417 2.183696 1.119693 2.177397 3.439391 10 H 3.695361 3.490225 2.200553 1.118291 2.187774 11 H 3.446210 3.872528 3.313823 2.256298 1.094012 12 H 2.256293 3.313968 3.872526 3.446196 2.176092 13 H 2.173383 1.119411 2.182799 3.264845 3.272547 14 H 3.264737 2.182809 1.119412 2.173390 2.759135 15 C 3.486996 4.256470 3.825721 2.504712 2.863794 16 C 2.521826 2.911808 2.473242 1.538403 2.445484 17 C 1.538375 2.473246 2.912117 2.521946 2.839483 18 C 2.504666 3.825700 4.256577 3.486858 3.356798 19 O 3.459863 4.631572 4.631600 3.459736 3.356573 20 H 3.312839 3.345673 2.749163 2.197328 3.435088 21 H 2.197362 2.749389 3.346320 3.313140 3.873765 22 O 3.158620 4.600097 5.282099 4.622448 4.277761 23 O 4.622740 5.282075 4.600146 3.158820 3.516396 6 7 8 9 10 6 C 0.000000 7 H 2.187770 0.000000 8 H 3.439425 2.538129 0.000000 9 H 3.863656 4.187541 2.304807 0.000000 10 H 3.354904 4.812791 4.187289 2.538048 0.000000 11 H 2.176089 4.333201 4.914429 4.252524 2.471200 12 H 1.094016 2.471177 4.252666 4.914519 4.333201 13 H 2.759412 2.512721 1.807102 2.927871 4.171013 14 H 3.272292 4.170822 2.928020 1.807100 2.512891 15 C 3.357128 4.338917 4.730255 4.137075 2.799285 16 C 2.839453 3.503112 3.299482 2.705246 2.194494 17 C 2.445386 2.194487 2.705074 3.300106 3.503187 18 C 2.863393 2.799406 4.137031 4.730758 4.338690 19 O 3.356600 4.006079 5.071060 5.071302 4.005776 20 H 3.873636 4.230865 3.427823 2.501280 2.534302 21 H 3.435049 2.534256 2.501345 3.428905 4.231140 22 O 3.515565 3.021028 4.841129 5.798678 5.513043 23 O 4.278470 5.513423 5.798114 4.840974 3.021029 11 12 13 14 15 11 H 0.000000 12 H 2.632538 0.000000 13 H 4.153875 3.345582 0.000000 14 H 3.345206 4.153610 2.302688 0.000000 15 C 3.324392 4.130615 5.195574 4.662180 0.000000 16 C 3.273547 3.846275 3.936681 3.454092 1.512647 17 C 3.846315 3.273360 3.454073 3.936857 2.413579 18 C 4.130253 3.323828 4.662133 5.195451 2.283266 19 O 3.844609 3.844604 5.501400 5.501291 1.397434 20 H 4.222271 4.909680 4.431410 3.761320 2.169684 21 H 4.909806 4.222089 3.761405 4.431977 3.186280 22 O 4.989771 3.641937 5.297148 6.183451 3.402686 23 O 3.643139 4.990617 6.183778 5.297348 1.219770 16 17 18 19 20 16 C 0.000000 17 C 1.549261 0.000000 18 C 2.413637 1.512666 0.000000 19 O 2.401574 2.401553 1.397432 0.000000 20 H 1.118443 2.223956 3.186569 3.160512 0.000000 21 H 2.223964 1.118439 2.169701 3.160312 2.385064 22 O 3.624376 2.507858 1.219773 2.220312 4.353245 23 O 2.507813 3.624313 3.402682 2.220313 2.899654 21 22 23 21 H 0.000000 22 O 2.899874 0.000000 23 O 4.352827 4.419292 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098565 0.9067626 0.6726438 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9041666595 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.158887904599 A.U. after 12 cycles Convg = 0.4197D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.07D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.19D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.99D-05 Max=3.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.82D-06 Max=5.47D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.31D-07 Max=4.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.09D-08 Max=5.71D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270507 -0.000185612 0.000236392 2 6 0.000173077 -0.000071984 0.000287187 3 6 0.000179940 0.000064310 0.000283693 4 6 0.000278455 0.000180637 0.000229356 5 6 -0.002988009 0.000130611 0.000625809 6 6 -0.003002877 -0.000136235 0.000633066 7 1 0.000056071 -0.000007785 0.000004425 8 1 -0.000054235 -0.000006196 0.000070085 9 1 -0.000053604 0.000005059 0.000069784 10 1 0.000056218 0.000007515 0.000003946 11 1 -0.000612554 -0.000135067 -0.000106778 12 1 -0.000615969 0.000136447 -0.000107411 13 1 0.000070145 0.000026392 0.000074103 14 1 0.000071212 -0.000026371 0.000073663 15 6 0.000746964 0.000022540 0.000013902 16 6 0.000421624 -0.000057036 0.000847654 17 6 0.000413946 0.000058509 0.000852893 18 6 0.000742131 -0.000016293 0.000011459 19 8 0.002095911 0.000002557 -0.002662727 20 1 0.000045523 -0.000022598 0.000058417 21 1 0.000044236 0.000022387 0.000058891 22 8 0.000828349 -0.000217688 -0.000783634 23 8 0.000832937 0.000225901 -0.000774176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002877 RMS 0.000735157 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 = 0.25330 NET REACTION COORDINATE UP TO THIS POINT = 4.90100 # 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 -1.143655 -1.289544 0.076333 2 6 0 -2.454458 -0.763030 -0.520761 3 6 0 -2.454765 0.762417 -0.520298 4 6 0 -1.144031 1.289034 0.076855 5 6 0 -0.971965 0.671575 1.437400 6 6 0 -0.971784 -0.672583 1.437130 7 1 0 -1.134082 -2.407159 0.113189 8 1 0 -2.572202 -1.153090 -1.563393 9 1 0 -2.572894 1.153077 -1.562659 10 1 0 -1.134725 2.406636 0.114149 11 1 0 -0.855189 1.315258 2.314004 12 1 0 -0.854809 -1.316590 2.313471 13 1 0 -3.311702 -1.151349 0.085519 14 1 0 -3.312024 1.150028 0.086415 15 6 0 1.344052 1.142040 -0.216854 16 6 0 0.002049 0.774438 -0.809620 17 6 0 0.002400 -0.774307 -0.809782 18 6 0 1.344414 -1.141442 -0.216724 19 8 0 2.076785 0.000435 0.119505 20 1 0 -0.086276 1.191102 -1.844252 21 1 0 -0.085468 -1.190800 -1.844520 22 8 0 1.882109 -2.210002 0.021717 23 8 0 1.881516 2.210802 0.021198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533604 0.000000 3 C 2.507095 1.525448 0.000000 4 C 2.578578 2.507056 1.533603 0.000000 5 C 2.393317 2.844340 2.457545 1.503976 0.000000 6 C 1.503977 2.457608 2.844289 2.393314 1.344158 7 H 1.118263 2.201919 3.491665 3.696385 3.355357 8 H 2.179006 1.119416 2.184264 3.270177 3.859394 9 H 3.270385 2.184273 1.119414 2.179023 3.434410 10 H 3.696384 3.491646 2.201927 1.118263 2.188131 11 H 3.446067 3.861714 3.301143 2.255871 1.093801 12 H 2.255871 3.301239 3.861655 3.446067 2.175782 13 H 2.172467 1.119479 2.182626 3.264098 3.259602 14 H 3.263961 2.182630 1.119480 2.172466 2.744077 15 C 3.491024 4.260320 3.829778 2.509667 2.884757 16 C 2.521422 2.912331 2.473820 1.537578 2.451200 17 C 1.537566 2.473825 2.912556 2.521469 2.844255 18 C 2.509642 3.829760 4.260351 3.490811 3.374724 19 O 3.469459 4.639502 4.639494 3.469289 3.388532 20 H 3.310636 3.343434 2.747065 2.195243 3.438545 21 H 2.195264 2.747260 3.343978 3.310863 3.876250 22 O 3.163143 4.603675 5.285597 4.626426 4.295740 23 O 4.626783 5.285647 4.603733 3.163335 3.537965 6 7 8 9 10 6 C 0.000000 7 H 2.188130 0.000000 8 H 3.434437 2.540041 0.000000 9 H 3.859445 4.189741 2.306168 0.000000 10 H 3.355356 4.813795 4.189527 2.539966 0.000000 11 H 2.175779 4.333331 4.906637 4.243269 2.471560 12 H 1.093803 2.471553 4.243377 4.906675 4.333334 13 H 2.744318 2.513932 1.807145 2.927919 4.171247 14 H 3.259304 4.171059 2.928064 1.807144 2.514053 15 C 3.375147 4.341300 4.734748 4.141712 2.802338 16 C 2.844310 3.502132 3.303076 2.709385 2.193097 17 C 2.451121 2.193096 2.709240 3.303600 3.502157 18 C 2.884412 2.802467 4.141683 4.735151 4.341021 19 O 3.388637 4.013255 5.076992 5.077181 4.012932 20 H 3.876199 4.228116 3.428404 2.502800 2.532213 21 H 3.438507 2.532142 2.502858 3.429357 4.228341 22 O 3.537196 3.024011 4.844639 5.802379 5.515721 23 O 4.296521 5.516145 5.801923 4.844497 3.024020 11 12 13 14 15 11 H 0.000000 12 H 2.631848 0.000000 13 H 4.133370 3.320753 0.000000 14 H 3.320466 4.133025 2.301377 0.000000 15 C 3.357366 4.157210 5.198760 4.665949 0.000000 16 C 3.283956 3.854906 3.935845 3.453553 1.512440 17 C 3.854838 3.283837 3.453548 3.935942 2.413292 18 C 4.156707 3.356954 4.665926 5.198571 2.283483 19 O 3.891151 3.891309 5.510313 5.510165 1.397604 20 H 4.230572 4.915876 4.428823 3.759603 2.167180 21 H 4.915905 4.230437 3.759679 4.429294 3.183547 22 O 5.017453 3.679815 5.300990 6.186519 3.403324 23 O 3.680830 5.018415 6.186898 5.301165 1.219749 16 17 18 19 20 16 C 0.000000 17 C 1.548745 0.000000 18 C 2.413310 1.512451 0.000000 19 O 2.401433 2.401431 1.397606 0.000000 20 H 1.118872 2.222798 3.183785 3.154816 0.000000 21 H 2.222799 1.118870 2.167192 3.154643 2.381903 22 O 3.623897 2.507173 1.219750 2.221147 4.350160 23 O 2.507149 3.623877 3.403326 2.221152 2.896877 21 22 23 21 H 0.000000 22 O 2.897064 0.000000 23 O 4.349808 4.420804 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094050 0.9028180 0.6703399 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6080893113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159296951433 A.U. after 12 cycles Convg = 0.2622D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.17D-03 Max=2.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.18D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-05 Max=3.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.75D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.28D-07 Max=4.83D-06 LinEq1: Iter= 8 NonCon= 9 RMS=9.07D-08 Max=5.62D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124246 -0.000006069 0.000442848 2 6 0.000042165 -0.000022017 -0.000202079 3 6 0.000045203 0.000018635 -0.000205193 4 6 -0.000121581 0.000004353 0.000439780 5 6 -0.002088520 0.000061683 0.000635012 6 6 -0.002094480 -0.000063364 0.000637921 7 1 -0.000000040 0.000002689 0.000032440 8 1 0.000022731 -0.000005099 -0.000015841 9 1 0.000023290 0.000004446 -0.000016315 10 1 -0.000000077 -0.000002761 0.000032183 11 1 -0.000352758 -0.000059110 -0.000028309 12 1 -0.000354244 0.000059955 -0.000028913 13 1 -0.000009404 0.000002478 -0.000030756 14 1 -0.000009197 -0.000002299 -0.000031320 15 6 0.000620025 -0.000010423 -0.000114131 16 6 0.000176696 -0.000027361 0.000914025 17 6 0.000174098 0.000027948 0.000916437 18 6 0.000618584 0.000012698 -0.000114348 19 8 0.001666643 0.000001051 -0.002180828 20 1 0.000003632 -0.000016523 0.000066323 21 1 0.000003231 0.000016399 0.000066581 22 8 0.000878772 -0.000056029 -0.000611124 23 8 0.000879479 0.000058720 -0.000604394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180828 RMS 0.000573631 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 = 0.25681 NET REACTION COORDINATE UP TO THIS POINT = 5.15781 # 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 -1.145452 -1.289638 0.080198 2 6 0 -2.454010 -0.763171 -0.523584 3 6 0 -2.454298 0.762538 -0.523147 4 6 0 -1.145815 1.289119 0.080700 5 6 0 -0.988475 0.671558 1.442709 6 6 0 -0.988326 -0.672567 1.442454 7 1 0 -1.135255 -2.407223 0.117023 8 1 0 -2.567630 -1.153437 -1.566492 9 1 0 -2.568271 1.153367 -1.565805 10 1 0 -1.135905 2.406693 0.117959 11 1 0 -0.885130 1.315148 2.320952 12 1 0 -0.884832 -1.316472 2.320448 13 1 0 -3.313632 -1.151252 0.079504 14 1 0 -3.313944 1.149951 0.080338 15 6 0 1.348632 1.142171 -0.217772 16 6 0 0.002906 0.774331 -0.801423 17 6 0 0.003242 -0.774199 -0.801571 18 6 0 1.348987 -1.141561 -0.217646 19 8 0 2.087192 0.000439 0.105837 20 1 0 -0.086759 1.189404 -1.837079 21 1 0 -0.085982 -1.189112 -1.837328 22 8 0 1.888061 -2.210106 0.017760 23 8 0 1.887465 2.210915 0.017280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534289 0.000000 3 C 2.507694 1.525708 0.000000 4 C 2.578757 2.507673 1.534291 0.000000 5 C 2.393192 2.841223 2.453876 1.503730 0.000000 6 C 1.503730 2.453923 2.841159 2.393196 1.344125 7 H 1.118239 2.202816 3.492431 3.696536 3.355277 8 H 2.180076 1.119319 2.184576 3.271220 3.857412 9 H 3.271393 2.184582 1.119318 2.180089 3.432062 10 H 3.696536 3.492422 2.202822 1.118239 2.188010 11 H 3.445816 3.856445 3.294930 2.255518 1.093708 12 H 2.255518 3.294993 3.856364 3.445821 2.175645 13 H 2.172592 1.119496 2.182712 3.264175 3.253816 14 H 3.264039 2.182714 1.119497 2.172590 2.737283 15 C 3.496131 4.264262 3.834012 2.516534 2.905295 16 C 2.521100 2.911621 2.472939 1.537110 2.455509 17 C 1.537105 2.472950 2.911800 2.521114 2.847896 18 C 2.516518 3.834001 4.264259 3.495891 3.392331 19 O 3.480652 4.647772 4.647747 3.480469 3.420140 20 H 3.307934 3.337917 2.741144 2.193039 3.440678 21 H 2.193054 2.741332 3.338402 3.308127 3.877528 22 O 3.170703 4.608715 5.290111 4.631732 4.313807 23 O 4.632106 5.290190 4.608770 3.170886 3.559845 6 7 8 9 10 6 C 0.000000 7 H 2.188010 0.000000 8 H 3.432083 2.541240 0.000000 9 H 3.857445 4.190853 2.306805 0.000000 10 H 3.355280 4.813916 4.190673 2.541173 0.000000 11 H 2.175642 4.333118 4.902748 4.238633 2.471343 12 H 1.093709 2.471343 4.238714 4.902758 4.333122 13 H 2.737484 2.514796 1.807160 2.928117 4.171683 14 H 3.253525 4.171513 2.928247 1.807159 2.514889 15 C 3.392785 4.345110 4.735606 4.142396 2.807962 16 C 2.847988 3.501606 3.302919 2.709040 2.192432 17 C 2.455440 2.192432 2.708931 3.303368 3.501609 18 C 2.904982 2.808089 4.142392 4.735941 4.344816 19 O 3.420277 4.022578 5.078925 5.079071 4.022258 20 H 3.877511 4.225350 3.422987 2.496555 2.530745 21 H 3.440641 2.530663 2.496638 3.423841 4.225553 22 O 3.559127 3.031361 4.845574 5.803406 5.519895 23 O 4.314598 5.520324 5.803022 4.845425 3.031374 11 12 13 14 15 11 H 0.000000 12 H 2.631619 0.000000 13 H 4.123692 3.308806 0.000000 14 H 3.308591 4.123339 2.301203 0.000000 15 C 3.385961 4.180412 5.204312 4.672102 0.000000 16 C 3.290944 3.860779 3.934885 3.452547 1.512261 17 C 3.860663 3.290857 3.452551 3.934950 2.413166 18 C 4.179854 3.385626 4.672088 5.204108 2.283732 19 O 3.933179 3.933406 5.522317 5.522164 1.397764 20 H 4.235850 4.919488 4.423196 3.754033 2.164424 21 H 4.919476 4.235739 3.754117 4.423617 3.180559 22 O 5.042092 3.713474 5.308728 6.193121 3.403560 23 O 3.714375 5.043081 6.193499 5.308886 1.219756 16 17 18 19 20 16 C 0.000000 17 C 1.548530 0.000000 18 C 2.413167 1.512268 0.000000 19 O 2.401308 2.401313 1.397767 0.000000 20 H 1.119334 2.221736 3.180775 3.148750 0.000000 21 H 2.221735 1.119332 2.164432 3.148588 2.378516 22 O 3.623774 2.507125 1.219756 2.221243 4.347069 23 O 2.507112 3.623771 3.403563 2.221246 2.894769 21 22 23 21 H 0.000000 22 O 2.894931 0.000000 23 O 4.346751 4.421020 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090254 0.8984207 0.6679746 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2950273055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159611328878 A.U. after 12 cycles Convg = 0.2217D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.15D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.90D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.42D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.24D-07 Max=4.90D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.05D-08 Max=5.52D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224524 0.000008623 0.000446679 2 6 0.000063091 -0.000012887 -0.000345511 3 6 0.000064256 0.000011665 -0.000348088 4 6 -0.000224049 -0.000008974 0.000444885 5 6 -0.001493006 0.000031538 0.000534439 6 6 -0.001494422 -0.000031239 0.000535706 7 1 -0.000016298 0.000002325 0.000037383 8 1 0.000051003 -0.000000672 -0.000028163 9 1 0.000051370 0.000000245 -0.000028461 10 1 -0.000016360 -0.000002334 0.000037179 11 1 -0.000223310 -0.000028614 0.000004099 12 1 -0.000223707 0.000029007 0.000003936 13 1 -0.000016829 0.000000866 -0.000068884 14 1 -0.000016753 -0.000000707 -0.000069431 15 6 0.000438602 -0.000014114 -0.000063332 16 6 0.000060518 -0.000010787 0.000835297 17 6 0.000059623 0.000010803 0.000836175 18 6 0.000438486 0.000014485 -0.000064024 19 8 0.001173075 0.000000193 -0.001776482 20 1 -0.000006486 -0.000013489 0.000062123 21 1 -0.000006682 0.000013423 0.000062226 22 8 0.000781705 0.000023490 -0.000526292 23 8 0.000780699 -0.000022847 -0.000521459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776482 RMS 0.000450672 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 = 0.25816 NET REACTION COORDINATE UP TO THIS POINT = 5.41598 # 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 -1.148034 -1.289706 0.084896 2 6 0 -2.453236 -0.763267 -0.527800 3 6 0 -2.453516 0.762624 -0.527392 4 6 0 -1.148397 1.289187 0.085380 5 6 0 -1.004002 0.671540 1.448493 6 6 0 -1.003859 -0.672537 1.448248 7 1 0 -1.137722 -2.407257 0.121991 8 1 0 -2.560126 -1.153590 -1.571374 9 1 0 -2.560728 1.153473 -1.570735 10 1 0 -1.138382 2.406727 0.122900 11 1 0 -0.911278 1.315050 2.327945 12 1 0 -0.910998 -1.316353 2.327462 13 1 0 -3.316673 -1.151321 0.069782 14 1 0 -3.316989 1.150043 0.070552 15 6 0 1.352746 1.142338 -0.218465 16 6 0 0.003148 0.774321 -0.792345 17 6 0 0.003477 -0.774190 -0.792487 18 6 0 1.353102 -1.141727 -0.218350 19 8 0 2.096861 0.000439 0.092016 20 1 0 -0.088072 1.187641 -1.829076 21 1 0 -0.087319 -1.187356 -1.829315 22 8 0 1.894577 -2.209882 0.013340 23 8 0 1.893968 2.210691 0.012901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534955 0.000000 3 C 2.508234 1.525891 0.000000 4 C 2.578894 2.508219 1.534957 0.000000 5 C 2.393037 2.839839 2.452245 1.503467 0.000000 6 C 1.503467 2.452283 2.839779 2.393045 1.344077 7 H 1.118214 2.203521 3.493015 3.696641 3.355068 8 H 2.180772 1.119297 2.184753 3.271847 3.856452 9 H 3.271994 2.184757 1.119296 2.180783 3.430946 10 H 3.696641 3.493009 2.203526 1.118214 2.187722 11 H 3.445588 3.853871 3.291902 2.255214 1.093682 12 H 2.255215 3.291948 3.853790 3.445596 2.175536 13 H 2.173103 1.119471 2.182852 3.264621 3.251479 14 H 3.264499 2.182854 1.119472 2.173102 2.734519 15 C 3.501537 4.267612 3.837609 2.523807 2.924835 16 C 2.520909 2.909980 2.470938 1.536732 2.458917 17 C 1.536729 2.470954 2.910135 2.520911 2.850814 18 C 2.523794 3.837603 4.267598 3.501299 3.409141 19 O 3.491971 4.655190 4.655160 3.491792 3.450472 20 H 3.305156 3.330669 2.733193 2.190831 3.442055 21 H 2.190844 2.733378 3.331113 3.305331 3.878122 22 O 3.179516 4.614001 5.294723 4.637711 4.331745 23 O 4.638075 5.294805 4.614047 3.179686 3.581639 6 7 8 9 10 6 C 0.000000 7 H 2.187722 0.000000 8 H 3.430962 2.542125 0.000000 9 H 3.856477 4.191547 2.307064 0.000000 10 H 3.355072 4.813983 4.191394 2.542068 0.000000 11 H 2.175532 4.332791 4.900774 4.236331 2.470943 12 H 1.093682 2.470946 4.236395 4.900774 4.332796 13 H 2.734687 2.515537 1.807142 2.928280 4.172227 14 H 3.251218 4.172078 2.928394 1.807142 2.515616 15 C 3.409587 4.349478 4.734154 4.140536 2.814414 16 C 2.850916 3.501433 3.300622 2.706124 2.192148 17 C 2.458852 2.192148 2.706043 3.301015 3.501429 18 C 2.924543 2.814535 4.140552 4.734444 4.349191 19 O 3.450612 4.032422 5.078009 5.078126 4.032117 20 H 3.878115 4.222762 3.414502 2.486350 2.529729 21 H 3.442020 2.529645 2.486453 3.415275 4.222950 22 O 3.580966 3.040658 4.844735 5.802689 5.524845 23 O 4.332508 5.525259 5.802351 4.844577 3.040670 11 12 13 14 15 11 H 0.000000 12 H 2.631403 0.000000 13 H 4.119249 3.303275 0.000000 14 H 3.303104 4.118926 2.301365 0.000000 15 C 3.411721 4.201361 5.210319 4.678676 0.000000 16 C 3.296176 3.865201 3.933520 3.450952 1.512015 17 C 3.865075 3.296102 3.450961 3.933574 2.413111 18 C 4.200808 3.411422 4.678666 5.210127 2.284064 19 O 3.971962 3.972200 5.534744 5.534602 1.397869 20 H 4.239661 4.921788 4.415911 3.746452 2.161498 21 H 4.921764 4.239562 3.746545 4.416299 3.177435 22 O 5.065112 3.744970 5.317976 6.201032 3.403629 23 O 3.745799 5.066070 6.201382 5.318117 1.219767 16 17 18 19 20 16 C 0.000000 17 C 1.548512 0.000000 18 C 2.413107 1.512020 0.000000 19 O 2.400963 2.400969 1.397872 0.000000 20 H 1.119805 2.220738 3.177637 3.142288 0.000000 21 H 2.220736 1.119804 2.161505 3.142135 2.374997 22 O 3.623824 2.507355 1.219767 2.220951 4.343795 23 O 2.507345 3.623827 3.403633 2.220955 2.892748 21 22 23 21 H 0.000000 22 O 2.892897 0.000000 23 O 4.343499 4.420573 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086455 0.8940662 0.6657044 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9935631901 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159852736907 A.U. after 12 cycles Convg = 0.2374D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.13D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.87D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.86D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.62D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.20D-07 Max=5.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=9.02D-08 Max=5.48D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207175 0.000009973 0.000367652 2 6 0.000070759 -0.000013119 -0.000313829 3 6 0.000071125 0.000012566 -0.000315834 4 6 -0.000207457 -0.000009830 0.000366211 5 6 -0.001073192 0.000020838 0.000407640 6 6 -0.001073049 -0.000019650 0.000408423 7 1 -0.000016857 0.000002178 0.000031862 8 1 0.000050521 0.000002670 -0.000017174 9 1 0.000050743 -0.000002988 -0.000017335 10 1 -0.000016923 -0.000002160 0.000031659 11 1 -0.000151908 -0.000017728 0.000007903 12 1 -0.000151921 0.000017960 0.000007952 13 1 -0.000006970 0.000002552 -0.000070228 14 1 -0.000006893 -0.000002465 -0.000070692 15 6 0.000316915 -0.000013183 -0.000030481 16 6 0.000028151 -0.000005879 0.000666381 17 6 0.000027818 0.000005678 0.000666691 18 6 0.000317169 0.000012836 -0.000031461 19 8 0.000775220 -0.000000120 -0.001313846 20 1 -0.000006599 -0.000010197 0.000050049 21 1 -0.000006739 0.000010155 0.000050102 22 8 0.000609324 0.000042377 -0.000442843 23 8 0.000607938 -0.000042463 -0.000438801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313846 RMS 0.000336766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 5.67467 # 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 -1.150854 -1.289780 0.089941 2 6 0 -2.452198 -0.763351 -0.532508 3 6 0 -2.452474 0.762698 -0.532129 4 6 0 -1.151223 1.289266 0.090402 5 6 0 -1.019220 0.671527 1.454442 6 6 0 -1.019072 -0.672499 1.454209 7 1 0 -1.140600 -2.407292 0.127422 8 1 0 -2.551375 -1.153673 -1.576840 9 1 0 -2.551947 1.153506 -1.576251 10 1 0 -1.141274 2.406767 0.128288 11 1 0 -0.936195 1.314957 2.334921 12 1 0 -0.935904 -1.316221 2.334461 13 1 0 -3.319954 -1.151446 0.058666 14 1 0 -3.320280 1.150188 0.059370 15 6 0 1.356654 1.142514 -0.219000 16 6 0 0.003205 0.774342 -0.782898 17 6 0 0.003528 -0.774214 -0.783036 18 6 0 1.357015 -1.141908 -0.218902 19 8 0 2.105849 0.000436 0.078720 20 1 0 -0.089614 1.185852 -1.820723 21 1 0 -0.088888 -1.185576 -1.820954 22 8 0 1.901376 -2.209568 0.008322 23 8 0 1.900748 2.210372 0.007932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535599 0.000000 3 C 2.508755 1.526050 0.000000 4 C 2.579046 2.508742 1.535601 0.000000 5 C 2.392889 2.839061 2.451325 1.503207 0.000000 6 C 1.503207 2.451357 2.839009 2.392897 1.344026 7 H 1.118187 2.204163 3.493545 3.696759 3.354824 8 H 2.181317 1.119293 2.184875 3.272319 3.855843 9 H 3.272447 2.184878 1.119292 2.181327 3.430256 10 H 3.696758 3.493540 2.204168 1.118187 2.187382 11 H 3.445384 3.852244 3.289996 2.254943 1.093682 12 H 2.254944 3.290034 3.852172 3.445392 2.175435 13 H 2.173732 1.119422 2.183005 3.265191 3.250353 14 H 3.265087 2.183007 1.119423 2.173732 2.733170 15 C 3.507006 4.270592 3.840803 2.531149 2.943980 16 C 2.520774 2.907954 2.468477 1.536393 2.462035 17 C 1.536391 2.468496 2.908092 2.520773 2.853505 18 C 2.531137 3.840801 4.270578 3.506784 3.425656 19 O 3.502984 4.661841 4.661812 3.502819 3.479803 20 H 3.302366 3.322754 2.724452 2.188631 3.443168 21 H 2.188642 2.724629 3.323158 3.302526 3.878476 22 O 3.188852 4.619268 5.299289 4.644021 4.349926 23 O 4.644359 5.299362 4.619303 3.189007 3.603700 6 7 8 9 10 6 C 0.000000 7 H 2.187383 0.000000 8 H 3.430269 2.542903 0.000000 9 H 3.855864 4.192098 2.307179 0.000000 10 H 3.354829 4.814059 4.191966 2.542855 0.000000 11 H 2.175432 4.332433 4.899472 4.234854 2.470493 12 H 1.093681 2.470498 4.234908 4.899471 4.332438 13 H 2.733312 2.516240 1.807097 2.928412 4.172813 14 H 3.250127 4.172685 2.928510 1.807097 2.516308 15 C 3.426072 4.354010 4.731690 4.137561 2.821097 16 C 2.853602 3.501395 3.297493 2.702217 2.192010 17 C 2.461976 2.192010 2.702156 3.297840 3.501389 18 C 2.943711 2.821209 4.137590 4.731945 4.353743 19 O 3.479933 4.042147 5.075686 5.075782 4.041868 20 H 3.878471 4.220251 3.404867 2.474651 2.528887 21 H 3.443136 2.528806 2.474764 3.405562 4.220425 22 O 3.603079 3.050720 4.843000 5.801140 5.530159 23 O 4.350633 5.530542 5.800836 4.842839 3.050730 11 12 13 14 15 11 H 0.000000 12 H 2.631179 0.000000 13 H 4.116648 3.300013 0.000000 14 H 3.299871 4.116366 2.301634 0.000000 15 C 3.436481 4.221536 5.216322 4.685217 0.000000 16 C 3.300839 3.869148 3.931956 3.449091 1.511739 17 C 3.869028 3.300772 3.449102 3.932006 2.413075 18 C 4.221020 3.436208 4.685208 5.216151 2.284421 19 O 4.009044 4.009266 5.546762 5.546637 1.397953 20 H 4.242964 4.923630 4.407966 3.738077 2.158491 21 H 4.923606 4.242874 3.738172 4.408323 3.174248 22 O 5.087941 3.776129 5.327705 6.209368 3.403652 23 O 3.776889 5.088831 6.209680 5.327829 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413070 1.511745 0.000000 19 O 2.400506 2.400512 1.397956 0.000000 20 H 1.120284 2.219758 3.174434 3.135786 0.000000 21 H 2.219756 1.120283 2.158498 3.135643 2.371428 22 O 3.623920 2.507651 1.219778 2.220559 4.340313 23 O 2.507641 3.623924 3.403657 2.220562 2.890529 21 22 23 21 H 0.000000 22 O 2.890668 0.000000 23 O 4.340039 4.419940 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082419 0.8897863 0.6634938 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7008058978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160025447055 A.U. after 12 cycles Convg = 0.2485D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.07D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.05D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.11D-03 Max=2.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.20D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.88D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.54D-06 Max=5.35D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.15D-07 Max=5.52D-06 LinEq1: Iter= 8 NonCon= 5 RMS=9.00D-08 Max=5.46D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152291 0.000012037 0.000260181 2 6 0.000059075 -0.000013141 -0.000218737 3 6 0.000059135 0.000012661 -0.000220262 4 6 -0.000152729 -0.000011742 0.000258826 5 6 -0.000717391 0.000018354 0.000270519 6 6 -0.000716944 -0.000016804 0.000271194 7 1 -0.000012433 0.000002325 0.000022485 8 1 0.000037602 0.000004064 -0.000003479 9 1 0.000037731 -0.000004326 -0.000003564 10 1 -0.000012495 -0.000002294 0.000022275 11 1 -0.000100196 -0.000014494 -0.000001111 12 1 -0.000100128 0.000014685 -0.000000983 13 1 0.000003132 0.000003774 -0.000054743 14 1 0.000003225 -0.000003757 -0.000055110 15 6 0.000221050 -0.000009848 -0.000009549 16 6 0.000024457 -0.000004978 0.000464588 17 6 0.000024317 0.000004731 0.000464784 18 6 0.000221357 0.000009257 -0.000010528 19 8 0.000447916 -0.000000186 -0.000842456 20 1 -0.000003565 -0.000006805 0.000035178 21 1 -0.000003678 0.000006769 0.000035226 22 8 0.000417025 0.000040923 -0.000344222 23 8 0.000415827 -0.000041206 -0.000340513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842456 RMS 0.000225893 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 = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 5.93344 # 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 -1.153733 -1.289854 0.095124 2 6 0 -2.451008 -0.763436 -0.537315 3 6 0 -2.451283 0.762766 -0.536976 4 6 0 -1.154114 1.289349 0.095547 5 6 0 -1.034477 0.671525 1.460415 6 6 0 -1.034316 -0.672451 1.460200 7 1 0 -1.143579 -2.407326 0.133019 8 1 0 -2.542202 -1.153749 -1.582377 9 1 0 -2.542748 1.153515 -1.581850 10 1 0 -1.144277 2.406810 0.133817 11 1 0 -0.961002 1.314881 2.341807 12 1 0 -0.960688 -1.316076 2.341383 13 1 0 -3.323182 -1.151583 0.047178 14 1 0 -3.323521 1.150342 0.047802 15 6 0 1.360495 1.142687 -0.219357 16 6 0 0.003264 0.774363 -0.773252 17 6 0 0.003582 -0.774242 -0.773384 18 6 0 1.360863 -1.142091 -0.219287 19 8 0 2.114140 0.000430 0.066574 20 1 0 -0.091102 1.184050 -1.812180 21 1 0 -0.090413 -1.183788 -1.812400 22 8 0 1.908500 -2.209254 0.002408 23 8 0 1.907846 2.210047 0.002093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536235 0.000000 3 C 2.509270 1.526202 0.000000 4 C 2.579203 2.509258 1.536236 0.000000 5 C 2.392749 2.838415 2.450558 1.502959 0.000000 6 C 1.502958 2.450584 2.838372 2.392757 1.343975 7 H 1.118160 2.204789 3.494061 3.696879 3.354579 8 H 2.181829 1.119292 2.184984 3.272757 3.855313 9 H 3.272866 2.184987 1.119291 2.181837 3.429660 10 H 3.696879 3.494056 2.204793 1.118160 2.187038 11 H 3.445196 3.850827 3.288337 2.254690 1.093690 12 H 2.254691 3.288368 3.850767 3.445204 2.175340 13 H 2.174379 1.119365 2.183157 3.265784 3.249482 14 H 3.265696 2.183159 1.119365 2.174380 2.732117 15 C 3.512477 4.273401 3.843810 2.538490 2.963025 16 C 2.520657 2.905847 2.465921 1.536082 2.465107 17 C 1.536079 2.465940 2.905967 2.520656 2.856163 18 C 2.538481 3.843812 4.273391 3.512283 3.442130 19 O 3.513495 4.667843 4.667818 3.513352 3.508127 20 H 3.299575 3.314685 2.715526 2.186436 3.444200 21 H 2.186446 2.715685 3.315039 3.299716 3.878758 22 O 3.198619 4.624608 5.303918 4.650645 4.368728 23 O 4.650938 5.303977 4.624632 3.198753 3.626433 6 7 8 9 10 6 C 0.000000 7 H 2.187039 0.000000 8 H 3.429671 2.543656 0.000000 9 H 3.855332 4.192617 2.307264 0.000000 10 H 3.354584 4.814136 4.192505 2.543616 0.000000 11 H 2.175337 4.332078 4.898320 4.233561 2.470044 12 H 1.093690 2.470049 4.233606 4.898321 4.332082 13 H 2.732235 2.516928 1.807037 2.928530 4.173404 14 H 3.249292 4.173296 2.928613 1.807037 2.516986 15 C 3.442493 4.358571 4.728898 4.134224 2.827830 16 C 2.856248 3.501388 3.294191 2.698104 2.191919 17 C 2.465054 2.191918 2.698057 3.294489 3.501383 18 C 2.962790 2.827927 4.134256 4.729119 4.358338 19 O 3.508239 4.051473 5.072740 5.072821 4.051231 20 H 3.878752 4.217758 3.394997 2.462631 2.528087 21 H 3.444174 2.528014 2.462738 3.395598 4.217912 22 O 3.625891 3.061287 4.840907 5.799284 5.535771 23 O 4.369346 5.536105 5.799016 4.840756 3.061294 11 12 13 14 15 11 H 0.000000 12 H 2.630957 0.000000 13 H 4.114446 3.297243 0.000000 14 H 3.297124 4.114208 2.301925 0.000000 15 C 3.461006 4.241555 5.222216 4.691635 0.000000 16 C 3.305383 3.872995 3.930346 3.447171 1.511468 17 C 3.872889 3.305325 3.447182 3.930392 2.413042 18 C 4.241105 3.460766 4.691628 5.222072 2.284778 19 O 4.044869 4.045060 5.558056 5.557950 1.398031 20 H 4.246110 4.925332 4.399856 3.729504 2.155441 21 H 4.925313 4.246032 3.729592 4.400170 3.171026 22 O 5.111395 3.807992 5.337711 6.217956 3.403674 23 O 3.808657 5.112172 6.218218 5.337814 1.219792 16 17 18 19 20 16 C 0.000000 17 C 1.548605 0.000000 18 C 2.413037 1.511473 0.000000 19 O 2.400016 2.400021 1.398033 0.000000 20 H 1.120768 2.218777 3.171190 3.129500 0.000000 21 H 2.218775 1.120767 2.155447 3.129373 2.367838 22 O 3.624023 2.507952 1.219791 2.220159 4.336548 23 O 2.507943 3.624026 3.403679 2.220163 2.887914 21 22 23 21 H 0.000000 22 O 2.888038 0.000000 23 O 4.336305 4.419301 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078312 0.8855404 0.6612966 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4123531049 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160130764065 A.U. after 12 cycles Convg = 0.2403D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.09D-03 Max=2.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.16D-04 Max=4.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.47D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.09D-07 Max=5.81D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.97D-08 Max=5.43D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.20D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.91 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 -0.000089629 0.000014479 0.000146090 2 6 0.000037297 -0.000012007 -0.000109645 3 6 0.000037259 0.000011501 -0.000110804 4 6 -0.000090015 -0.000014157 0.000144828 5 6 -0.000377222 0.000018476 0.000132480 6 6 -0.000376826 -0.000016865 0.000133107 7 1 -0.000006978 0.000002493 0.000012155 8 1 0.000020946 0.000004476 0.000008600 9 1 0.000021026 -0.000004701 0.000008569 10 1 -0.000007022 -0.000002455 0.000011952 11 1 -0.000053137 -0.000013755 -0.000014101 12 1 -0.000053071 0.000013923 -0.000013947 13 1 0.000010954 0.000004355 -0.000033972 14 1 0.000011079 -0.000004394 -0.000034272 15 6 0.000132645 -0.000000953 0.000005924 16 6 0.000024599 -0.000004150 0.000253819 17 6 0.000024581 0.000003907 0.000254009 18 6 0.000132958 0.000000168 0.000005091 19 8 0.000167916 -0.000000162 -0.000399042 20 1 -0.000000222 -0.000003428 0.000019503 21 1 -0.000000309 0.000003396 0.000019555 22 8 0.000216970 0.000039518 -0.000221637 23 8 0.000216201 -0.000039663 -0.000218263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399042 RMS 0.000118221 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 6.19215 # 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 -1.156637 -1.289917 0.100379 2 6 0 -2.449755 -0.763537 -0.542047 3 6 0 -2.450031 0.762812 -0.541803 4 6 0 -1.157050 1.289440 0.100697 5 6 0 -1.049809 0.671572 1.466316 6 6 0 -1.049617 -0.672356 1.466154 7 1 0 -1.146597 -2.407346 0.138705 8 1 0 -2.532974 -1.153885 -1.587757 9 1 0 -2.533473 1.153467 -1.587381 10 1 0 -1.147358 2.406863 0.139303 11 1 0 -0.985877 1.314880 2.348498 12 1 0 -0.985503 -1.315862 2.348178 13 1 0 -3.326288 -1.151715 0.035755 14 1 0 -3.326658 1.150492 0.036193 15 6 0 1.364231 1.142848 -0.219312 16 6 0 0.003385 0.774375 -0.763470 17 6 0 0.003688 -0.774269 -0.763584 18 6 0 1.364617 -1.142283 -0.219314 19 8 0 2.121127 0.000411 0.057465 20 1 0 -0.092352 1.182253 -1.803505 21 1 0 -0.091763 -1.182030 -1.803690 22 8 0 1.916335 -2.208984 -0.005511 23 8 0 1.915623 2.209740 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536860 0.000000 3 C 2.509773 1.526349 0.000000 4 C 2.579357 2.509765 1.536861 0.000000 5 C 2.392621 2.837765 2.449794 1.502724 0.000000 6 C 1.502723 2.449810 2.837738 2.392626 1.343928 7 H 1.118132 2.205392 3.494558 3.696997 3.354349 8 H 2.182340 1.119288 2.185091 3.273206 3.854794 9 H 3.273275 2.185093 1.119288 2.182346 3.429074 10 H 3.696996 3.494554 2.205395 1.118132 2.186713 11 H 3.445021 3.849416 3.286696 2.254453 1.093699 12 H 2.254454 3.286715 3.849379 3.445025 2.175249 13 H 2.175008 1.119307 2.183304 3.266351 3.248575 14 H 3.266298 2.183306 1.119308 2.175009 2.731054 15 C 3.517858 4.276090 3.846689 2.545732 2.981784 16 C 2.520553 2.903807 2.463437 1.535801 2.468144 17 C 1.535799 2.463448 2.903884 2.520554 2.858806 18 C 2.545727 3.846692 4.276088 3.517739 3.458450 19 O 3.522858 4.672900 4.672886 3.522770 3.534141 20 H 3.296831 3.306769 2.706745 2.184274 3.445178 21 H 2.184280 2.706844 3.306992 3.296921 3.878999 22 O 3.209215 4.630327 5.308892 4.657891 4.388837 23 O 4.658070 5.308921 4.630337 3.209295 3.650526 6 7 8 9 10 6 C 0.000000 7 H 2.186714 0.000000 8 H 3.429080 2.544382 0.000000 9 H 3.854806 4.193112 2.307352 0.000000 10 H 3.354352 4.814210 4.193041 2.544357 0.000000 11 H 2.175247 4.331742 4.897184 4.232287 2.469625 12 H 1.093698 2.469628 4.232314 4.897185 4.331744 13 H 2.731128 2.517591 1.806970 2.928650 4.173960 14 H 3.248458 4.173894 2.928702 1.806971 2.517628 15 C 3.458674 4.363063 4.726080 4.130838 2.834504 16 C 2.858858 3.501390 3.291011 2.694103 2.191854 17 C 2.468111 2.191853 2.694072 3.291199 3.501387 18 C 2.981638 2.834565 4.130858 4.726222 4.362919 19 O 3.534210 4.059792 5.069498 5.069552 4.059643 20 H 3.878995 4.215309 3.385368 2.450838 2.527293 21 H 3.445161 2.527247 2.450904 3.385747 4.215407 22 O 3.650192 3.072735 4.838707 5.797342 5.541952 23 O 4.389219 5.542157 5.797166 4.838608 3.072737 11 12 13 14 15 11 H 0.000000 12 H 2.630742 0.000000 13 H 4.112225 3.294468 0.000000 14 H 3.294394 4.112077 2.302207 0.000000 15 C 3.485148 4.261280 5.227911 4.697848 0.000000 16 C 3.309854 3.876770 3.928780 3.445303 1.511218 17 C 3.876705 3.309817 3.445309 3.928811 2.413016 18 C 4.261002 3.484998 4.697844 5.227826 2.285131 19 O 4.078006 4.078124 5.567962 5.567899 1.398091 20 H 4.249130 4.926943 4.391882 3.721052 2.152406 21 H 4.926933 4.249082 3.721106 4.392081 3.167843 22 O 5.136323 3.841639 5.348329 6.227102 3.403720 23 O 3.842050 5.136805 6.227256 5.348388 1.219817 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413014 1.511222 0.000000 19 O 2.399538 2.399541 1.398093 0.000000 20 H 1.121250 2.217800 3.167946 3.124011 0.000000 21 H 2.217799 1.121250 2.152410 3.123931 2.364282 22 O 3.624129 2.508246 1.219818 2.219760 4.332216 23 O 2.508238 3.624129 3.403723 2.219762 2.884455 21 22 23 21 H 0.000000 22 O 2.884535 0.000000 23 O 4.332061 4.418724 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074260 0.8813159 0.6590950 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1279043790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170337796 A.U. after 12 cycles Convg = 0.2648D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.04D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.08D-03 Max=2.69D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.27D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.94D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.21D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.03D-07 Max=6.08D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.94D-08 Max=5.38D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.26D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026602 0.000016703 0.000032608 2 6 0.000011936 -0.000010215 -0.000003218 3 6 0.000011878 0.000009918 -0.000003886 4 6 -0.000026783 -0.000016459 0.000031726 5 6 -0.000043299 0.000018637 -0.000000231 6 6 -0.000043052 -0.000017482 0.000000228 7 1 -0.000001417 0.000002609 0.000001876 8 1 0.000003906 0.000004549 0.000018904 9 1 0.000003989 -0.000004746 0.000019067 10 1 -0.000001398 -0.000002564 0.000001727 11 1 -0.000007336 -0.000013483 -0.000026950 12 1 -0.000007290 0.000013524 -0.000026752 13 1 0.000017031 0.000004565 -0.000012541 14 1 0.000017364 -0.000004733 -0.000012877 15 6 0.000051198 0.000029683 0.000013989 16 6 0.000020512 -0.000000886 0.000041849 17 6 0.000020864 0.000000631 0.000041978 18 6 0.000051858 -0.000031496 0.000013673 19 8 -0.000043779 -0.000000038 -0.000039819 20 1 0.000002310 -0.000000175 0.000003595 21 1 0.000002298 0.000000161 0.000003655 22 8 -0.000007350 0.000056761 -0.000050544 23 8 -0.000006840 -0.000055463 -0.000048056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056761 RMS 0.000023886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155179 -1.289886 0.097742 2 6 0 -2.450357 -0.763481 -0.539684 3 6 0 -2.450633 0.762795 -0.539375 4 6 0 -1.155570 1.289389 0.098133 5 6 0 -1.042141 0.671534 1.463351 6 6 0 -1.041971 -0.672418 1.463152 7 1 0 -1.145080 -2.407337 0.135846 8 1 0 -2.537561 -1.153799 -1.585060 9 1 0 -2.538091 1.153510 -1.584580 10 1 0 -1.145797 2.406831 0.136583 11 1 0 -0.973448 1.314861 2.345117 12 1 0 -0.973115 -1.315993 2.344724 13 1 0 -3.324700 -1.151651 0.041446 14 1 0 -3.325049 1.150417 0.042013 15 6 0 1.362393 1.142769 -0.219419 16 6 0 0.003334 0.774371 -0.768358 17 6 0 0.003647 -0.774254 -0.768485 18 6 0 1.362768 -1.142183 -0.219371 19 8 0 2.117857 0.000425 0.061306 20 1 0 -0.091744 1.183148 -1.807841 21 1 0 -0.091086 -1.182898 -1.808051 22 8 0 1.912244 -2.209104 -0.001106 23 8 0 1.911571 2.209886 -0.001358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536523 0.000000 3 C 2.509505 1.526276 0.000000 4 C 2.579275 2.509494 1.536524 0.000000 5 C 2.392663 2.838044 2.450120 1.502808 0.000000 6 C 1.502807 2.450143 2.838006 2.392670 1.343952 7 H 1.118146 2.205074 3.494299 3.696933 3.354446 8 H 2.182045 1.119269 2.185027 3.272951 3.854987 9 H 3.273047 2.185030 1.119268 2.182052 3.429293 10 H 3.696933 3.494294 2.205078 1.118146 2.186850 11 H 3.445058 3.850045 3.287422 2.254496 1.093663 12 H 2.254497 3.287450 3.849992 3.445065 2.175281 13 H 2.174650 1.119314 2.183220 3.266040 3.248983 14 H 3.265964 2.183222 1.119315 2.174650 2.731520 15 C 3.515192 4.274743 3.845247 2.542140 2.972468 16 C 2.520602 2.904803 2.464654 1.535939 2.466601 17 C 1.535937 2.464671 2.904909 2.520602 2.857459 18 C 2.542131 3.845249 4.274736 3.515021 3.450320 19 O 3.518379 4.670474 4.670452 3.518254 3.521606 20 H 3.298187 3.310686 2.711100 2.185349 3.444663 21 H 2.185357 2.711241 3.311000 3.298313 3.878852 22 O 3.203719 4.627330 5.306280 4.654114 4.378481 23 O 4.654372 5.306329 4.627349 3.203836 3.638175 6 7 8 9 10 6 C 0.000000 7 H 2.186851 0.000000 8 H 3.429302 2.543988 0.000000 9 H 3.855004 4.192848 2.307309 0.000000 10 H 3.354450 4.814167 4.192749 2.543953 0.000000 11 H 2.175278 4.331869 4.897654 4.232807 2.469762 12 H 1.093663 2.469766 4.232847 4.897655 4.331873 13 H 2.731623 2.517221 1.806963 2.928563 4.173663 14 H 3.248817 4.173569 2.928637 1.806963 2.517272 15 C 3.450641 4.360836 4.727456 4.132500 2.831185 16 C 2.857534 3.501385 3.292565 2.696072 2.191882 17 C 2.466555 2.191882 2.696031 3.292828 3.501381 18 C 2.972260 2.831271 4.132530 4.727653 4.360630 19 O 3.521705 4.055814 5.071062 5.071134 4.055601 20 H 3.878847 4.216517 3.390128 2.456693 2.527689 21 H 3.444640 2.527625 2.456789 3.390660 4.216654 22 O 3.637697 3.066803 4.839766 5.798279 5.538720 23 O 4.379027 5.539015 5.798039 4.839629 3.066808 11 12 13 14 15 11 H 0.000000 12 H 2.630854 0.000000 13 H 4.113267 3.295762 0.000000 14 H 3.295657 4.113058 2.302068 0.000000 15 C 3.473128 4.251464 5.225061 4.694733 0.000000 16 C 3.307561 3.874836 3.929523 3.446193 1.511322 17 C 3.874743 3.307509 3.446202 3.929565 2.413016 18 C 4.251067 3.472916 4.694728 5.224936 2.284952 19 O 4.061983 4.062150 5.563192 5.563100 1.398029 20 H 4.247565 4.926085 4.395811 3.725224 2.153887 21 H 4.926070 4.247497 3.725303 4.396090 3.169398 22 O 5.123505 3.824377 5.342808 6.222337 3.403682 23 O 3.824964 5.124192 6.222564 5.342897 1.219789 16 17 18 19 20 16 C 0.000000 17 C 1.548625 0.000000 18 C 2.413012 1.511327 0.000000 19 O 2.399697 2.399701 1.398031 0.000000 20 H 1.121010 2.218284 3.169543 3.126481 0.000000 21 H 2.218282 1.121009 2.153892 3.126368 2.366046 22 O 3.624049 2.508068 1.219789 2.219952 4.334470 23 O 2.508060 3.624052 3.403686 2.219955 2.886320 21 22 23 21 H 0.000000 22 O 2.886430 0.000000 23 O 4.334254 4.418990 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076468 0.8834463 0.6602055 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2726960354 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160158582399 A.U. after 11 cycles Convg = 0.6432D-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 -0.000043751 0.000003328 0.000075087 2 6 0.000019090 -0.000003720 -0.000061565 3 6 0.000019065 0.000003191 -0.000062570 4 6 -0.000044073 -0.000003026 0.000073952 5 6 -0.000206634 0.000004959 0.000075450 6 6 -0.000206310 -0.000003464 0.000076021 7 1 -0.000003595 0.000000625 0.000006541 8 1 0.000010885 0.000001027 -0.000001082 9 1 0.000010939 -0.000001208 -0.000001152 10 1 -0.000003636 -0.000000591 0.000006359 11 1 -0.000028485 -0.000003410 0.000000459 12 1 -0.000028430 0.000003572 0.000000583 13 1 0.000000935 0.000000993 -0.000015426 14 1 0.000000995 -0.000001020 -0.000015646 15 6 0.000061073 0.000009694 0.000002905 16 6 0.000006633 -0.000000026 0.000135323 17 6 0.000006600 -0.000000180 0.000135500 18 6 0.000061416 -0.000010423 0.000002194 19 8 0.000112377 -0.000000220 -0.000176655 20 1 -0.000000812 -0.000001974 0.000010196 21 1 -0.000000887 0.000001942 0.000010235 22 8 0.000128588 0.000019344 -0.000139865 23 8 0.000128015 -0.000019413 -0.000136845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206634 RMS 0.000064064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000109 Magnitude of corrector gradient = 0.0005296406 Magnitude of analytic gradient = 0.0005321553 Magnitude of difference = 0.0000424666 Angle between gradients (degrees)= 4.5763 Pt 25 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12906 NET REACTION COORDINATE UP TO THIS POINT = 6.32122 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158079 -1.289955 0.102998 2 6 0 -2.449094 -0.763576 -0.544445 3 6 0 -2.449370 0.762848 -0.544210 4 6 0 -1.158495 1.289480 0.103308 5 6 0 -1.057505 0.671564 1.469282 6 6 0 -1.057311 -0.672340 1.469124 7 1 0 -1.148090 -2.407364 0.141527 8 1 0 -2.528297 -1.153915 -1.590484 9 1 0 -2.528789 1.153483 -1.590122 10 1 0 -1.148856 2.406882 0.142111 11 1 0 -0.998386 1.314835 2.351859 12 1 0 -0.998006 -1.315804 2.351547 13 1 0 -3.327819 -1.151784 0.029971 14 1 0 -3.328191 1.150565 0.030391 15 6 0 1.366174 1.142939 -0.219491 16 6 0 0.003446 0.774386 -0.758568 17 6 0 0.003748 -0.774282 -0.758681 18 6 0 1.366562 -1.142376 -0.219500 19 8 0 2.125237 0.000411 0.051277 20 1 0 -0.093056 1.181339 -1.799163 21 1 0 -0.092476 -1.181120 -1.799346 22 8 0 1.919876 -2.208819 -0.008481 23 8 0 1.919157 2.209573 -0.008573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537198 0.000000 3 C 2.510042 1.526425 0.000000 4 C 2.579434 2.510033 1.537198 0.000000 5 C 2.392572 2.837471 2.449443 1.502632 0.000000 6 C 1.502631 2.449458 2.837447 2.392577 1.343904 7 H 1.118118 2.205722 3.494826 3.697055 3.354241 8 H 2.182632 1.119301 2.185154 3.273448 3.854577 9 H 3.273513 2.185156 1.119301 2.182637 3.428830 10 H 3.697055 3.494822 2.205724 1.118118 2.186563 11 H 3.444968 3.848756 3.285918 2.254387 1.093725 12 H 2.254387 3.285936 3.848722 3.444973 2.175216 13 H 2.175360 1.119293 2.183386 3.266667 3.248159 14 H 3.266619 2.183389 1.119293 2.175362 2.730543 15 C 3.520629 4.277460 3.848153 2.549436 2.991383 16 C 2.520504 2.902780 2.462192 1.535662 2.469718 17 C 1.535660 2.462203 2.902853 2.520504 2.860165 18 C 2.549431 3.848157 4.277458 3.520516 3.466765 19 O 3.528156 4.675795 4.675782 3.528073 3.548384 20 H 3.295419 3.302715 2.702268 2.183174 3.445688 21 H 2.183179 2.702364 3.302928 3.295505 3.879130 22 O 3.214117 4.632913 5.311132 4.661218 4.398316 23 O 4.661387 5.311157 4.632920 3.214192 3.661973 6 7 8 9 10 6 C 0.000000 7 H 2.186564 0.000000 8 H 3.428835 2.544792 0.000000 9 H 3.854589 4.193396 2.307398 0.000000 10 H 3.354244 4.814246 4.193330 2.544770 0.000000 11 H 2.175214 4.331598 4.896674 4.231711 2.469453 12 H 1.093725 2.469456 4.231737 4.896675 4.331600 13 H 2.730610 2.517964 1.806962 2.928721 4.174274 14 H 3.248051 4.174213 2.928770 1.806963 2.517998 15 C 3.466978 4.365376 4.724623 4.129101 2.837901 16 C 2.860215 3.501391 3.289399 2.692102 2.191818 17 C 2.469686 2.191817 2.692075 3.289576 3.501389 18 C 2.991244 2.837959 4.129123 4.724757 4.365240 19 O 3.548449 4.064503 5.067861 5.067911 4.064362 20 H 3.879125 4.214044 3.380437 2.444845 2.526897 21 H 3.445672 2.526853 2.444911 3.380794 4.214137 22 O 3.661656 3.078041 4.837540 5.796316 5.544771 23 O 4.398678 5.544965 5.796148 4.837442 3.078041 11 12 13 14 15 11 H 0.000000 12 H 2.630639 0.000000 13 H 4.111159 3.293120 0.000000 14 H 3.293052 4.111022 2.302350 0.000000 15 C 3.497504 4.271417 5.230827 4.701017 0.000000 16 C 3.312176 3.878739 3.928008 3.444383 1.511113 17 C 3.878677 3.312140 3.444389 3.928039 2.413020 18 C 4.271153 3.497362 4.701014 5.230749 2.285315 19 O 4.096023 4.096133 5.573493 5.573434 1.398165 20 H 4.250697 4.927783 4.387811 3.716761 2.150858 21 H 4.927775 4.250651 3.716814 4.388001 3.166204 22 O 5.148164 3.857621 5.353232 6.231307 3.403732 23 O 3.858011 5.148620 6.231449 5.353287 1.219830 16 17 18 19 20 16 C 0.000000 17 C 1.548667 0.000000 18 C 2.413018 1.511116 0.000000 19 O 2.399350 2.399353 1.398166 0.000000 20 H 1.121500 2.217302 3.166303 3.120824 0.000000 21 H 2.217301 1.121499 2.150862 3.120748 2.362459 22 O 3.624202 2.508434 1.219830 2.219558 4.330313 23 O 2.508426 3.624202 3.403735 2.219561 2.883137 21 22 23 21 H 0.000000 22 O 2.883213 0.000000 23 O 4.330166 4.418392 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072297 0.8792021 0.6579936 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9837344030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160165628606 A.U. after 12 cycles Convg = 0.2643D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.05D-04 Max=4.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.31D-06 Max=5.16D-05 LinEq1: Iter= 7 NonCon= 44 RMS=6.99D-07 Max=6.22D-06 LinEq1: Iter= 8 NonCon= 3 RMS=8.93D-08 Max=5.36D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.18D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004795 0.000026168 -0.000014983 2 6 0.000002817 -0.000014277 0.000055427 3 6 0.000002733 0.000013957 0.000054860 4 6 -0.000004975 -0.000025910 -0.000015852 5 6 0.000124247 0.000028242 -0.000074890 6 6 0.000124497 -0.000027060 -0.000074407 7 1 0.000000831 0.000003970 -0.000002926 8 1 -0.000003928 0.000006957 0.000034342 9 1 -0.000003857 -0.000007155 0.000034537 10 1 0.000000849 -0.000003923 -0.000003079 11 1 0.000015141 -0.000020243 -0.000047845 12 1 0.000015177 0.000020315 -0.000047678 13 1 0.000029295 0.000007050 -0.000006791 14 1 0.000029653 -0.000007238 -0.000007115 15 6 0.000026791 0.000022210 0.000025546 16 6 0.000032842 -0.000003796 -0.000056517 17 6 0.000033216 0.000003564 -0.000056365 18 6 0.000027296 -0.000023885 0.000025197 19 8 -0.000230642 0.000000028 0.000164657 20 1 0.000005357 0.000001630 -0.000003181 21 1 0.000005348 -0.000001642 -0.000003113 22 8 -0.000114215 0.000063199 0.000008901 23 8 -0.000113678 -0.000062161 0.000011273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230642 RMS 0.000052356 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= -0.0000002810 Current lowest Hessian eigenvalue = 0.0001995121 Pt 26 Step number 1 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156630 -1.289918 0.100376 2 6 0 -2.449721 -0.763531 -0.542048 3 6 0 -2.449996 0.762819 -0.541784 4 6 0 -1.157035 1.289435 0.100717 5 6 0 -1.049821 0.671556 1.466304 6 6 0 -1.049636 -0.672373 1.466130 7 1 0 -1.146587 -2.407348 0.138694 8 1 0 -2.532934 -1.153865 -1.587744 9 1 0 -2.533442 1.153489 -1.587336 10 1 0 -1.147334 2.406857 0.139337 11 1 0 -0.985908 1.314858 2.348459 12 1 0 -0.985547 -1.315890 2.348115 13 1 0 -3.326243 -1.151717 0.035732 14 1 0 -3.326606 1.150491 0.036210 15 6 0 1.364269 1.142853 -0.219404 16 6 0 0.003398 0.774377 -0.763453 17 6 0 0.003704 -0.774268 -0.763571 18 6 0 1.364652 -1.142281 -0.219390 19 8 0 2.121385 0.000416 0.056694 20 1 0 -0.092369 1.182245 -1.803492 21 1 0 -0.091758 -1.182014 -1.803685 22 8 0 1.916145 -2.208966 -0.005053 23 8 0 1.915445 2.209731 -0.005208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536840 0.000000 3 C 2.509760 1.526349 0.000000 4 C 2.579353 2.509751 1.536841 0.000000 5 C 2.392603 2.837723 2.449742 1.502696 0.000000 6 C 1.502695 2.449760 2.837693 2.392608 1.343928 7 H 1.118132 2.205381 3.494550 3.696993 3.354334 8 H 2.182309 1.119270 2.185083 3.273181 3.854737 9 H 3.273258 2.185085 1.119270 2.182315 3.429009 10 H 3.696993 3.494547 2.205384 1.118132 2.186692 11 H 3.444979 3.849348 3.286610 2.254390 1.093673 12 H 2.254390 3.286632 3.849306 3.444985 2.175238 13 H 2.174971 1.119290 2.183295 3.266329 3.248531 14 H 3.266268 2.183297 1.119290 2.174972 2.730988 15 C 3.517893 4.276087 3.846684 2.545769 2.981872 16 C 2.520551 2.903786 2.463415 1.535800 2.468128 17 C 1.535798 2.463429 2.903872 2.520551 2.858787 18 C 2.545763 3.846687 4.276083 3.517757 3.458503 19 O 3.523102 4.673020 4.673003 3.523003 3.534682 20 H 3.296810 3.306719 2.706701 2.184265 3.445153 21 H 2.184272 2.706815 3.306971 3.296911 3.878973 22 O 3.209004 4.630165 5.308745 4.657728 4.388536 23 O 4.657932 5.308781 4.630178 3.209096 3.650223 6 7 8 9 10 6 C 0.000000 7 H 2.186693 0.000000 8 H 3.429016 2.544359 0.000000 9 H 3.854750 4.193102 2.307354 0.000000 10 H 3.354338 4.814205 4.193023 2.544332 0.000000 11 H 2.175236 4.331708 4.897099 4.232183 2.469563 12 H 1.093673 2.469567 4.232215 4.897099 4.331711 13 H 2.731071 2.517560 1.806936 2.928627 4.173946 14 H 3.248398 4.173871 2.928685 1.806936 2.517602 15 C 3.458758 4.363091 4.726041 4.130799 2.834528 16 C 2.858847 3.501387 3.290980 2.694079 2.191850 17 C 2.468091 2.191849 2.694047 3.291192 3.501384 18 C 2.981707 2.834597 4.130823 4.726200 4.362927 19 O 3.534760 4.060011 5.069440 5.069499 4.059841 20 H 3.878968 4.215286 3.385309 2.450793 2.527292 21 H 3.445135 2.527240 2.450870 3.385735 4.215397 22 O 3.649843 3.072515 4.838641 5.797287 5.541802 23 O 4.388970 5.542036 5.797092 4.838529 3.072517 11 12 13 14 15 11 H 0.000000 12 H 2.630748 0.000000 13 H 4.112160 3.294378 0.000000 14 H 3.294294 4.111994 2.302208 0.000000 15 C 3.485232 4.261362 5.227911 4.697840 0.000000 16 C 3.309810 3.876736 3.928745 3.445264 1.511203 17 C 3.876662 3.309768 3.445272 3.928779 2.413008 18 C 4.261046 3.485063 4.697837 5.227813 2.285134 19 O 4.078629 4.078762 5.568168 5.568096 1.398076 20 H 4.249081 4.926894 4.391818 3.720994 2.152366 21 H 4.926883 4.249027 3.721057 4.392042 3.167802 22 O 5.135978 3.841198 5.348090 6.226884 3.403704 23 O 3.841665 5.136524 6.227061 5.348158 1.219796 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413005 1.511207 0.000000 19 O 2.399485 2.399488 1.398078 0.000000 20 H 1.121253 2.217793 3.167918 3.123735 0.000000 21 H 2.217792 1.121252 2.152370 3.123644 2.364259 22 O 3.624100 2.508214 1.219796 2.219753 4.332300 23 O 2.508207 3.624102 3.403708 2.219756 2.884591 21 22 23 21 H 0.000000 22 O 2.884680 0.000000 23 O 4.332126 4.418696 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074453 0.8813327 0.6591030 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1301469108 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170285324 A.U. after 11 cycles Convg = 0.5496D-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 -0.000014570 0.000006254 0.000020614 2 6 0.000006503 -0.000004078 -0.000007693 3 6 0.000006481 0.000003619 -0.000008475 4 6 -0.000014826 -0.000005999 0.000019691 5 6 -0.000039619 0.000007427 0.000008358 6 6 -0.000039360 -0.000006171 0.000008834 7 1 -0.000000983 0.000000984 0.000001521 8 1 0.000002612 0.000001667 0.000006486 9 1 0.000002655 -0.000001820 0.000006447 10 1 -0.000001014 -0.000000954 0.000001370 11 1 -0.000005943 -0.000005034 -0.000009338 12 1 -0.000005902 0.000005176 -0.000009240 13 1 0.000006115 0.000001708 -0.000006125 14 1 0.000006183 -0.000001743 -0.000006307 15 6 0.000023481 0.000005346 0.000007380 16 6 0.000008940 -0.000001006 0.000031085 17 6 0.000008929 0.000000853 0.000031243 18 6 0.000023702 -0.000005923 0.000006801 19 8 -0.000018850 -0.000000154 -0.000005088 20 1 0.000000894 -0.000000299 0.000002628 21 1 0.000000837 0.000000274 0.000002664 22 8 0.000022059 0.000016425 -0.000052643 23 8 0.000021677 -0.000016550 -0.000050212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052643 RMS 0.000015257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040060 Magnitude of corrector gradient = 0.0001010452 Magnitude of analytic gradient = 0.0001267327 Magnitude of difference = 0.0000685850 Angle between gradients (degrees)= 32.6375 Pt 26 Step number 2 out of a maximum of 20 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155905 -1.289900 0.099062 2 6 0 -2.450024 -0.763506 -0.540854 3 6 0 -2.450299 0.762806 -0.540568 4 6 0 -1.156303 1.289410 0.099427 5 6 0 -1.045987 0.671546 1.464808 6 6 0 -1.045809 -0.672395 1.464622 7 1 0 -1.145835 -2.407340 0.137272 8 1 0 -2.535241 -1.153835 -1.586372 9 1 0 -2.535759 1.153500 -1.585929 10 1 0 -1.146568 2.406842 0.137960 11 1 0 -0.979680 1.314863 2.346741 12 1 0 -0.979333 -1.315942 2.346374 13 1 0 -3.325439 -1.151684 0.038601 14 1 0 -3.325795 1.150453 0.039122 15 6 0 1.363333 1.142811 -0.219399 16 6 0 0.003378 0.774373 -0.765891 17 6 0 0.003688 -0.774261 -0.766013 18 6 0 1.363711 -1.142232 -0.219369 19 8 0 2.119566 0.000420 0.059070 20 1 0 -0.092032 1.182695 -1.805652 21 1 0 -0.091399 -1.182455 -1.805853 22 8 0 1.914200 -2.209031 -0.003133 23 8 0 1.913514 2.209804 -0.003333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536661 0.000000 3 C 2.509618 1.526312 0.000000 4 C 2.579310 2.509608 1.536662 0.000000 5 C 2.392616 2.837846 2.449888 1.502727 0.000000 6 C 1.502726 2.449909 2.837812 2.392623 1.343941 7 H 1.118138 2.205210 3.494412 3.696958 3.354379 8 H 2.182148 1.119253 2.185048 3.273046 3.854814 9 H 3.273132 2.185050 1.119252 2.182154 3.429096 10 H 3.696958 3.494408 2.205214 1.118138 2.186754 11 H 3.444982 3.849640 3.286950 2.254387 1.093645 12 H 2.254388 3.286975 3.849593 3.444989 2.175250 13 H 2.174773 1.119286 2.183249 3.266158 3.248712 14 H 3.266089 2.183251 1.119286 2.174773 2.731200 15 C 3.516541 4.275402 3.845952 2.543955 2.977157 16 C 2.520576 2.904289 2.464029 1.535871 2.467338 17 C 1.535869 2.464044 2.904385 2.520576 2.858100 18 C 2.543948 3.845954 4.275397 3.516388 3.454401 19 O 3.520686 4.671685 4.671666 3.520574 3.528064 20 H 3.297497 3.308706 2.708905 2.184808 3.444882 21 H 2.184816 2.709032 3.308988 3.297610 3.878889 22 O 3.206368 4.628730 5.307496 4.655921 4.383524 23 O 4.656151 5.307538 4.628746 3.206472 3.644218 6 7 8 9 10 6 C 0.000000 7 H 2.186755 0.000000 8 H 3.429104 2.544145 0.000000 9 H 3.854829 4.192957 2.307334 0.000000 10 H 3.354382 4.814182 4.192869 2.544114 0.000000 11 H 2.175247 4.331761 4.897307 4.232412 2.469612 12 H 1.093645 2.469616 4.232449 4.897307 4.331764 13 H 2.731293 2.517356 1.806919 2.928577 4.173782 14 H 3.248562 4.173697 2.928643 1.806919 2.517402 15 C 3.454687 4.361962 4.726740 4.131639 2.832857 16 C 2.858167 3.501384 3.291772 2.695073 2.191866 17 C 2.467297 2.191866 2.695037 3.292008 3.501381 18 C 2.976972 2.832934 4.131666 4.726917 4.361778 19 O 3.528152 4.057865 5.070208 5.070273 4.057674 20 H 3.878884 4.215899 3.387731 2.453759 2.527490 21 H 3.444861 2.527433 2.453845 3.388208 4.216022 22 O 3.643791 3.069667 4.839175 5.797758 5.540261 23 O 4.384011 5.540524 5.797542 4.839052 3.069672 11 12 13 14 15 11 H 0.000000 12 H 2.630806 0.000000 13 H 4.112657 3.294998 0.000000 14 H 3.294904 4.112469 2.302137 0.000000 15 C 3.479136 4.256376 5.226457 4.696255 0.000000 16 C 3.308626 3.875736 3.929113 3.445704 1.511250 17 C 3.875653 3.308580 3.445713 3.929150 2.413003 18 C 4.256021 3.478946 4.696251 5.226346 2.285043 19 O 4.070199 4.070349 5.565594 5.565512 1.398031 20 H 4.248265 4.926440 4.393804 3.723097 2.153109 21 H 4.926427 4.248204 3.723168 4.394054 3.168587 22 O 5.129744 3.832795 5.345423 6.224586 3.403685 23 O 3.833319 5.130358 6.224788 5.345501 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548634 0.000000 18 C 2.412999 1.511253 0.000000 19 O 2.399544 2.399548 1.398033 0.000000 20 H 1.121131 2.218037 3.168717 3.125081 0.000000 21 H 2.218036 1.121130 2.153113 3.124979 2.365151 22 O 3.624050 2.508109 1.219777 2.219846 4.333342 23 O 2.508102 3.624053 3.403689 2.219849 2.885398 21 22 23 21 H 0.000000 22 O 2.885496 0.000000 23 O 4.333149 4.418835 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3075594 0.8824021 0.6596593 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2036589516 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160166446398 A.U. after 11 cycles Convg = 0.2862D-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 -0.000017944 -0.000004823 0.000037025 2 6 0.000008366 0.000001622 -0.000039029 3 6 0.000008373 -0.000002182 -0.000039936 4 6 -0.000018246 0.000005086 0.000036042 5 6 -0.000120735 -0.000003743 0.000050423 6 6 -0.000120456 0.000005128 0.000050853 7 1 -0.000001807 -0.000000660 0.000003676 8 1 0.000005804 -0.000001281 -0.000008602 9 1 0.000005831 0.000001150 -0.000008774 10 1 -0.000001869 0.000000680 0.000003520 11 1 -0.000016424 0.000003111 0.000011121 12 1 -0.000016375 -0.000002966 0.000011242 13 1 -0.000006532 -0.000001246 -0.000005098 14 1 -0.000006628 0.000001294 -0.000005201 15 6 0.000018862 -0.000003824 -0.000001206 16 6 -0.000004020 0.000000528 0.000074037 17 6 -0.000004252 -0.000000643 0.000074220 18 6 0.000018927 0.000003848 -0.000001926 19 8 0.000086673 -0.000000269 -0.000079338 20 1 -0.000001419 -0.000001271 0.000005420 21 1 -0.000001508 0.000001237 0.000005441 22 8 0.000093138 -0.000009678 -0.000088227 23 8 0.000092241 0.000008903 -0.000085685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120735 RMS 0.000038113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000030101 Magnitude of corrector gradient = 0.0003170014 Magnitude of analytic gradient = 0.0003165883 Magnitude of difference = 0.0000420387 Angle between gradients (degrees)= 7.6084 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000018249 Current lowest Hessian eigenvalue = 0.0000054285 Pt 26 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06461 NET REACTION COORDINATE UP TO THIS POINT = 6.38582 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 3 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000905 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 -1.397720 -1.361411 0.298278 2 6 0 -2.483042 -0.761623 -0.527485 3 6 0 -2.483565 0.761216 -0.526941 4 6 0 -1.398910 1.361134 0.299540 5 6 0 -0.929538 0.702994 1.421770 6 6 0 -0.929016 -0.703808 1.421202 7 1 0 -1.238378 -2.445763 0.181145 8 1 0 -2.430077 -1.144779 -1.580959 9 1 0 -2.430591 1.145175 -1.580118 10 1 0 -1.239656 2.445515 0.182731 11 1 0 -0.419996 1.251081 2.229129 12 1 0 -0.419196 -1.252234 2.228148 13 1 0 -3.460454 -1.128981 -0.104382 14 1 0 -3.461358 1.127611 -0.103863 15 6 0 1.386145 1.139838 -0.254531 16 6 0 0.207437 0.697754 -1.049807 17 6 0 0.207577 -0.697880 -1.049593 18 6 0 1.386543 -1.139377 -0.254148 19 8 0 2.073920 0.000385 0.208496 20 1 0 -0.239907 1.355098 -1.799763 21 1 0 -0.238833 -1.355364 -1.800061 22 8 0 1.867722 -2.219496 0.046902 23 8 0 1.867043 2.220150 0.046284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489817 0.000000 3 C 2.523012 1.522839 0.000000 4 C 2.722546 2.522976 1.489781 0.000000 5 C 2.396497 2.891033 2.493163 1.383061 0.000000 6 C 1.383143 2.493135 2.891051 2.396437 1.406802 7 H 1.102238 2.210808 3.512348 3.812119 3.398412 8 H 2.155046 1.122240 2.178677 3.298360 3.831745 9 H 3.298207 2.178685 1.122236 2.155022 3.385265 10 H 3.811958 3.512286 2.210839 1.102220 2.160502 11 H 3.392528 3.988240 3.477672 2.166495 1.100845 12 H 2.166524 3.477596 3.988247 3.392501 2.175686 13 H 2.114481 1.126633 2.169265 3.257881 3.477184 14 H 3.258151 2.169276 1.126640 2.114464 2.986297 15 C 3.783087 4.319800 3.897720 2.848245 2.891920 16 C 2.938371 3.105041 2.742063 2.200264 2.720557 17 C 2.198638 2.741550 3.105539 2.939473 3.059920 18 C 2.847208 3.897576 4.320232 3.783897 3.401068 19 O 3.730259 4.678486 4.678718 3.731015 3.314582 20 H 3.622393 3.336293 2.647031 2.397998 3.358437 21 H 2.397099 2.647349 3.337599 3.624012 3.885113 22 O 3.385647 4.624334 5.305434 4.853413 4.272689 23 O 4.852810 5.305038 4.624378 3.386517 3.466207 6 7 8 9 10 6 C 0.000000 7 H 2.160521 0.000000 8 H 3.385353 2.493535 0.000000 9 H 3.831630 4.173519 2.289954 0.000000 10 H 3.398315 4.891279 4.173478 2.493361 0.000000 11 H 2.175646 4.304722 4.929233 4.308604 2.507242 12 H 1.100840 2.507148 4.308653 4.929115 4.304676 13 H 2.986027 2.598665 1.800613 2.900035 4.217986 14 H 3.477452 4.218041 2.899846 1.800588 2.599032 15 C 3.401041 4.464803 4.641383 4.040382 2.964932 16 C 3.059704 3.672509 3.260909 2.727748 2.582227 17 C 2.719689 2.580813 2.727506 3.261632 3.673424 18 C 2.891078 2.964174 4.040674 4.641970 4.465337 19 O 3.314237 4.117730 4.979914 4.979990 4.118144 20 H 3.884402 4.400850 3.330781 2.211653 2.473618 21 H 3.358186 2.472496 2.212217 3.332398 4.402249 22 O 3.465220 3.117222 4.719748 5.695937 5.606833 23 O 4.272924 5.606476 5.695254 4.719154 3.117850 11 12 13 14 15 11 H 0.000000 12 H 2.503315 0.000000 13 H 4.511580 3.834728 0.000000 14 H 3.835098 4.511838 2.256592 0.000000 15 C 3.072960 3.891652 5.353467 4.849859 0.000000 16 C 3.383972 3.865244 4.205260 3.813088 1.489045 17 C 3.865529 3.382860 3.812312 4.205699 2.323436 18 C 3.891598 3.071681 4.849321 5.353873 2.279215 19 O 3.444824 3.444369 5.657089 5.657518 1.409177 20 H 4.034256 4.801499 4.406459 3.647680 2.253469 21 H 4.802160 4.033564 3.647659 4.407598 3.354884 22 O 4.694749 3.305060 5.440732 6.294834 3.407037 23 O 3.306729 4.695197 6.294570 5.441328 1.220175 16 17 18 19 20 16 C 0.000000 17 C 1.395634 0.000000 18 C 2.323449 1.489165 0.000000 19 O 2.356567 2.356607 1.409108 0.000000 20 H 1.093001 2.231080 3.355096 3.349947 0.000000 21 H 2.230993 1.093055 2.253518 3.349803 2.710462 22 O 3.531241 2.504734 1.220172 2.235285 4.542025 23 O 2.504676 3.531243 3.406988 2.235278 2.931799 21 22 23 21 H 0.000000 22 O 2.931820 0.000000 23 O 4.541806 4.439646 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556899 0.8558271 0.6497580 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4088560391 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.522539764747E-01 A.U. after 16 cycles Convg = 0.7148D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=1.17D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.77D-03 Max=2.58D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.46D-04 Max=4.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.99D-05 Max=5.03D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.88D-06 Max=6.80D-05 LinEq1: Iter= 7 NonCon= 72 RMS=1.49D-06 Max=1.65D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.79D-07 Max=2.16D-06 LinEq1: Iter= 9 NonCon= 6 RMS=3.81D-08 Max=3.58D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.78D-09 Max=7.37D-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 -0.006352471 -0.002249944 0.006000268 2 6 0.000196156 -0.000007927 0.000138287 3 6 0.000196592 0.000008559 0.000147108 4 6 -0.006272289 0.002223997 0.005912782 5 6 -0.000295769 0.001966532 -0.000953626 6 6 -0.000310774 -0.001981067 -0.000962726 7 1 -0.000223894 -0.000032144 0.000128105 8 1 0.000209218 -0.000023754 0.000054380 9 1 0.000209103 0.000025656 0.000050856 10 1 -0.000234181 0.000034217 0.000132103 11 1 0.000413744 -0.000144390 -0.000279133 12 1 0.000415622 0.000148044 -0.000275558 13 1 -0.000111132 0.000075152 -0.000224813 14 1 -0.000108726 -0.000075895 -0.000223857 15 6 0.000848998 0.000018050 0.000146429 16 6 0.005579973 -0.001796000 -0.006381426 17 6 0.005647772 0.001815223 -0.006449726 18 6 0.000840851 -0.000010151 0.000123598 19 8 0.000596249 0.000005349 0.001055333 20 1 -0.000386444 -0.000030300 0.000811000 21 1 -0.000386519 0.000033515 0.000820050 22 8 -0.000236061 -0.000130578 0.000116323 23 8 -0.000236016 0.000127856 0.000114241 ------------------------------------------------------------------- Cartesian Forces: Max 0.006449726 RMS 0.002180688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.25878 # 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 -1.410878 -1.365825 0.311263 2 6 0 -2.482787 -0.761590 -0.527190 3 6 0 -2.483295 0.761177 -0.526647 4 6 0 -1.411904 1.365481 0.312375 5 6 0 -0.930334 0.707257 1.419321 6 6 0 -0.929837 -0.708085 1.418774 7 1 0 -1.244481 -2.447832 0.184688 8 1 0 -2.424818 -1.145268 -1.580045 9 1 0 -2.425389 1.145658 -1.579217 10 1 0 -1.245848 2.447585 0.186293 11 1 0 -0.408912 1.248525 2.223702 12 1 0 -0.408099 -1.249627 2.222767 13 1 0 -3.463840 -1.127406 -0.110085 14 1 0 -3.464676 1.126050 -0.109487 15 6 0 1.387917 1.139765 -0.254474 16 6 0 0.219556 0.692707 -1.062613 17 6 0 0.219816 -0.692783 -1.062517 18 6 0 1.388319 -1.139296 -0.254143 19 8 0 2.074846 0.000392 0.210252 20 1 0 -0.252937 1.360468 -1.786715 21 1 0 -0.251912 -1.360733 -1.786991 22 8 0 1.867399 -2.219790 0.047169 23 8 0 1.866729 2.220455 0.046551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488990 0.000000 3 C 2.525136 1.522768 0.000000 4 C 2.731307 2.525093 1.488966 0.000000 5 C 2.399246 2.890766 2.490258 1.374954 0.000000 6 C 1.374992 2.490239 2.890783 2.399205 1.415342 7 H 1.102020 2.209883 3.512606 3.819122 3.402586 8 H 2.157259 1.122084 2.178899 3.303197 3.829037 9 H 3.303134 2.178910 1.122088 2.157219 3.379144 10 H 3.819025 3.512532 2.209871 1.102007 2.156072 11 H 3.390602 3.988599 3.479223 2.161676 1.100855 12 H 2.161692 3.479191 3.988615 3.390577 2.178910 13 H 2.109273 1.127059 2.168349 3.256286 3.481913 14 H 3.256464 2.168356 1.127059 2.109305 2.989235 15 C 3.798855 4.321097 3.899191 2.865531 2.891875 16 C 2.963681 3.115176 2.756330 2.237159 2.735407 17 C 2.235939 2.755971 3.115761 2.964674 3.072861 18 C 2.864700 3.899061 4.321511 3.799487 3.403879 19 O 3.745267 4.679365 4.679579 3.745841 3.315511 20 H 3.629740 3.325924 2.630859 2.397792 3.341289 21 H 2.397061 2.631136 3.327167 3.631138 3.875213 22 O 3.397956 4.623890 5.305090 4.866039 4.275245 23 O 4.865612 5.304720 4.623933 3.398687 3.463788 6 7 8 9 10 6 C 0.000000 7 H 2.156082 0.000000 8 H 3.379203 2.490814 0.000000 9 H 3.828967 4.173616 2.290926 0.000000 10 H 3.402517 4.895417 4.173549 2.490654 0.000000 11 H 2.178897 4.303348 4.925709 4.305688 2.507836 12 H 1.100855 2.507787 4.305743 4.925640 4.303304 13 H 2.989048 2.599226 1.800186 2.898887 4.217569 14 H 3.482103 4.217634 2.898746 1.800168 2.599449 15 C 3.403865 4.471380 4.638477 4.036866 2.973447 16 C 3.072557 3.682682 3.261687 2.732724 2.605144 17 C 2.734729 2.603820 2.732520 3.262507 3.683696 18 C 2.891098 2.972621 4.037086 4.639095 4.471973 19 O 3.315205 4.124607 4.976412 4.976540 4.125086 20 H 3.874566 4.401447 3.322423 2.192886 2.461800 21 H 3.341028 2.460589 2.193347 3.324029 4.402846 22 O 3.462815 3.123253 4.714399 5.692048 5.612135 23 O 4.275526 5.611738 5.691333 4.713872 3.123980 11 12 13 14 15 11 H 0.000000 12 H 2.498152 0.000000 13 H 4.519313 3.846387 0.000000 14 H 3.846617 4.519504 2.253456 0.000000 15 C 3.062969 3.882214 5.357282 4.854778 0.000000 16 C 3.391721 3.867859 4.217527 3.830118 1.489301 17 C 3.868231 3.390788 3.829536 4.218045 2.318540 18 C 3.882196 3.061760 4.854312 5.357637 2.279062 19 O 3.432327 3.431877 5.661412 5.661770 1.409259 20 H 4.015009 4.786712 4.394372 3.630883 2.255853 21 H 4.787331 4.014337 3.630832 4.395448 3.360081 22 O 4.684880 3.294288 5.444277 6.296842 3.406979 23 O 3.295933 4.685320 6.296640 5.444809 1.219740 16 17 18 19 20 16 C 0.000000 17 C 1.385490 0.000000 18 C 2.318591 1.489376 0.000000 19 O 2.354057 2.354053 1.409209 0.000000 20 H 1.092464 2.227958 3.360255 3.355034 0.000000 21 H 2.227919 1.092496 2.255885 3.354913 2.721201 22 O 3.525570 2.505531 1.219744 2.235809 4.547219 23 O 2.505481 3.525523 3.406937 2.235797 2.931454 21 22 23 21 H 0.000000 22 O 2.931485 0.000000 23 O 4.547023 4.440245 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530816 0.8533559 0.6484788 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1516695045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.541034397549E-01 A.U. after 14 cycles Convg = 0.2660D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=1.41D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.90D-04 Max=3.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.38D-05 Max=5.22D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.94D-06 Max=9.37D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.83D-06 Max=1.78D-05 LinEq1: Iter= 8 NonCon= 35 RMS=2.39D-07 Max=1.52D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.19D-08 Max=2.81D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.80D-09 Max=5.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 98.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010174112 -0.003612373 0.009310100 2 6 0.000039189 -0.000011753 0.000356904 3 6 0.000049496 0.000006595 0.000352963 4 6 -0.010110638 0.003580230 0.009256216 5 6 -0.000371476 0.002568588 -0.001321488 6 6 -0.000381974 -0.002572800 -0.001307323 7 1 -0.000492801 -0.000149670 0.000305034 8 1 0.000376938 -0.000031436 0.000081805 9 1 0.000373980 0.000030864 0.000080959 10 1 -0.000492236 0.000149997 0.000303898 11 1 0.000672659 -0.000196605 -0.000393413 12 1 0.000672303 0.000198133 -0.000392415 13 1 -0.000233088 0.000119241 -0.000421777 14 1 -0.000230231 -0.000118009 -0.000417879 15 6 0.001591271 -0.000072205 -0.000095488 16 6 0.009031095 -0.002628035 -0.010083742 17 6 0.009068430 0.002646371 -0.010127537 18 6 0.001596654 0.000077103 -0.000120360 19 8 0.000985992 0.000004398 0.001966751 20 1 -0.000615892 0.000106635 0.001016311 21 1 -0.000616159 -0.000104148 0.001018309 22 8 -0.000372755 -0.000310757 0.000315240 23 8 -0.000366646 0.000319634 0.000316934 ------------------------------------------------------------------- Cartesian Forces: Max 0.010174112 RMS 0.003446064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 0.51747 # 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 -1.424367 -1.370471 0.323823 2 6 0 -2.482937 -0.761587 -0.526658 3 6 0 -2.483433 0.761168 -0.526121 4 6 0 -1.425321 1.370090 0.324873 5 6 0 -0.930881 0.710776 1.417414 6 6 0 -0.930398 -0.711608 1.416883 7 1 0 -1.253336 -2.450748 0.190326 8 1 0 -2.418602 -1.145610 -1.578936 9 1 0 -2.419214 1.145991 -1.578116 10 1 0 -1.254694 2.450489 0.191916 11 1 0 -0.397942 1.246003 2.218297 12 1 0 -0.397133 -1.247086 2.217382 13 1 0 -3.468211 -1.125688 -0.117120 14 1 0 -3.469000 1.124348 -0.116472 15 6 0 1.390225 1.139621 -0.254855 16 6 0 0.231792 0.688730 -1.075805 17 6 0 0.232093 -0.688784 -1.075754 18 6 0 1.390633 -1.139144 -0.254555 19 8 0 2.075831 0.000396 0.212366 20 1 0 -0.263994 1.365373 -1.774935 21 1 0 -0.262992 -1.365633 -1.775215 22 8 0 1.867040 -2.220157 0.047566 23 8 0 1.866374 2.220829 0.046950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488163 0.000000 3 C 2.527431 1.522754 0.000000 4 C 2.740562 2.527391 1.488146 0.000000 5 C 2.402302 2.890700 2.488028 1.368507 0.000000 6 C 1.368534 2.488017 2.890718 2.402270 1.422384 7 H 1.101849 2.208903 3.513237 3.827073 3.406605 8 H 2.158601 1.122008 2.179088 3.307544 3.825911 9 H 3.307518 2.179100 1.122010 2.158567 3.373091 10 H 3.827000 3.513170 2.208887 1.101841 2.152510 11 H 3.389471 3.989035 3.480829 2.157768 1.100866 12 H 2.157777 3.480812 3.989053 3.389451 2.181298 13 H 2.105148 1.127411 2.167324 3.255406 3.487899 14 H 3.255534 2.167330 1.127410 2.105183 2.994310 15 C 3.815411 4.323176 3.901543 2.883835 2.892736 16 C 2.990340 3.126458 2.771254 2.274242 2.751079 17 C 2.273186 2.770956 3.127065 2.991278 3.086610 18 C 2.883099 3.901427 4.323577 3.815965 3.406921 19 O 3.760729 4.680720 4.680921 3.761221 3.316187 20 H 3.638144 3.317508 2.617348 2.399562 3.326308 21 H 2.398912 2.617618 3.318716 3.639445 3.866578 22 O 3.410520 4.623793 5.305094 4.879182 4.277290 23 O 4.878840 5.304747 4.623835 3.411196 3.461657 6 7 8 9 10 6 C 0.000000 7 H 2.152519 0.000000 8 H 3.373135 2.488276 0.000000 9 H 3.825868 4.174110 2.291602 0.000000 10 H 3.406548 4.901238 4.174031 2.488139 0.000000 11 H 2.181287 4.302364 4.921571 4.302127 2.508193 12 H 1.100867 2.508155 4.302170 4.921528 4.302324 13 H 2.994182 2.599226 1.799717 2.897487 4.217133 14 H 3.488038 4.217179 2.897386 1.799700 2.599405 15 C 3.406911 4.480776 4.634937 4.032727 2.985562 16 C 3.086280 3.696623 3.262290 2.736648 2.630695 17 C 2.750481 2.629445 2.736433 3.263157 3.697643 18 C 2.892001 2.984760 4.032902 4.635579 4.481357 19 O 3.315904 4.134241 4.972124 4.972287 4.134703 20 H 3.865960 4.404978 3.314482 2.175279 2.455090 21 H 3.326059 2.453897 2.175682 3.316082 4.406344 22 O 3.460694 3.132140 4.708172 5.687334 5.619697 23 O 4.277597 5.619322 5.686602 4.707694 3.132863 11 12 13 14 15 11 H 0.000000 12 H 2.493089 0.000000 13 H 4.528316 3.859555 0.000000 14 H 3.859708 4.528459 2.250036 0.000000 15 C 3.053742 3.873367 5.362369 4.861219 0.000000 16 C 3.399740 3.871436 4.230983 3.847850 1.489707 17 C 3.871836 3.398879 3.847352 4.231520 2.314780 18 C 3.873360 3.052578 4.860806 5.362695 2.278765 19 O 3.419772 3.419335 5.666835 5.667146 1.409320 20 H 3.997261 4.772972 4.384147 3.616719 2.257886 21 H 4.773572 3.996609 3.616667 4.385193 3.364657 22 O 4.675091 3.283512 5.448842 6.299678 3.406892 23 O 3.285142 4.675540 6.299516 5.449330 1.219351 16 17 18 19 20 16 C 0.000000 17 C 1.377514 0.000000 18 C 2.314841 1.489768 0.000000 19 O 2.352374 2.352359 1.409278 0.000000 20 H 1.091986 2.225874 3.364811 3.359659 0.000000 21 H 2.225847 1.092007 2.257915 3.359554 2.731007 22 O 3.521025 2.505993 1.219355 2.236427 4.551795 23 O 2.505946 3.520964 3.406855 2.236416 2.930791 21 22 23 21 H 0.000000 22 O 2.930832 0.000000 23 O 4.551615 4.440986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501253 0.8505974 0.6470575 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8473668439 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.565210942985E-01 A.U. after 13 cycles Convg = 0.7646D-08 -V/T = 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=1.45D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.88D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.17D-04 Max=2.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.62D-05 Max=5.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=8.96D-06 Max=8.38D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.59D-06 Max=1.20D-05 LinEq1: Iter= 8 NonCon= 33 RMS=2.28D-07 Max=2.69D-06 LinEq1: Iter= 9 NonCon= 4 RMS=3.79D-08 Max=4.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011960616 -0.004216127 0.010518029 2 6 -0.000353977 -0.000030389 0.000612414 3 6 -0.000343243 0.000024792 0.000608463 4 6 -0.011903420 0.004186130 0.010469264 5 6 -0.000258777 0.002434516 -0.001192572 6 6 -0.000270785 -0.002438171 -0.001179373 7 1 -0.000772892 -0.000250275 0.000505735 8 1 0.000500320 -0.000019178 0.000108430 9 1 0.000497549 0.000018573 0.000107610 10 1 -0.000771845 0.000249260 0.000504421 11 1 0.000767324 -0.000206307 -0.000433133 12 1 0.000766755 0.000207619 -0.000431766 13 1 -0.000340167 0.000141684 -0.000582069 14 1 -0.000337221 -0.000140508 -0.000578410 15 6 0.002296290 -0.000166940 -0.000565815 16 6 0.010508553 -0.002380609 -0.011784365 17 6 0.010538958 0.002397768 -0.011819200 18 6 0.002301168 0.000172797 -0.000590766 19 8 0.001177623 0.000004645 0.002698777 20 1 -0.000568574 0.000147588 0.000965569 21 1 -0.000569921 -0.000146686 0.000965985 22 8 -0.000454587 -0.000459271 0.000544826 23 8 -0.000448515 0.000469089 0.000547945 ------------------------------------------------------------------- Cartesian Forces: Max 0.011960616 RMS 0.003986325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 0.77616 # 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 -1.438109 -1.375173 0.335994 2 6 0 -2.483591 -0.761605 -0.525867 3 6 0 -2.484075 0.761180 -0.525334 4 6 0 -1.439003 1.374759 0.336993 5 6 0 -0.931188 0.713586 1.415985 6 6 0 -0.930718 -0.714422 1.415468 7 1 0 -1.265226 -2.454492 0.198268 8 1 0 -2.411411 -1.145727 -1.577596 9 1 0 -2.412059 1.146100 -1.576785 10 1 0 -1.266568 2.454217 0.199839 11 1 0 -0.387299 1.243624 2.212983 12 1 0 -0.386499 -1.244692 2.212088 13 1 0 -3.473595 -1.123946 -0.125522 14 1 0 -3.474342 1.122619 -0.124828 15 6 0 1.393129 1.139404 -0.255796 16 6 0 0.244044 0.685736 -1.089208 17 6 0 0.244374 -0.685771 -1.089192 18 6 0 1.393542 -1.138920 -0.255523 19 8 0 2.076841 0.000400 0.214870 20 1 0 -0.272366 1.369698 -1.765211 21 1 0 -0.271385 -1.369955 -1.765494 22 8 0 1.866650 -2.220590 0.048125 23 8 0 1.865989 2.221272 0.047513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487381 0.000000 3 C 2.529809 1.522785 0.000000 4 C 2.749932 2.529772 1.487368 0.000000 5 C 2.405465 2.890836 2.486452 1.363543 0.000000 6 C 1.363562 2.486448 2.890853 2.405439 1.428008 7 H 1.101721 2.207861 3.514219 3.835702 3.410445 8 H 2.159118 1.122004 2.179181 3.311206 3.822255 9 H 3.311210 2.179193 1.122006 2.159090 3.367004 10 H 3.835647 3.514158 2.207844 1.101714 2.149718 11 H 3.389009 3.989572 3.482471 2.154673 1.100891 12 H 2.154677 3.482465 3.989589 3.388992 2.182961 13 H 2.102217 1.127686 2.166264 3.255306 3.495226 14 H 3.255391 2.166269 1.127685 2.102251 3.001508 15 C 3.832652 4.326169 3.904922 2.903061 2.894585 16 C 3.017977 3.138812 2.786804 2.311157 2.767297 17 C 2.310234 2.786553 3.139433 3.018865 3.100976 18 C 2.902405 3.904819 4.326557 3.833141 3.410291 19 O 3.776473 4.682615 4.682803 3.776895 3.316556 20 H 3.648059 3.311789 2.607537 2.404232 3.314293 21 H 2.403648 2.607799 3.312963 3.649279 3.859830 22 O 3.423307 4.624143 5.305527 4.892578 4.278823 23 O 4.892310 5.305202 4.624184 3.423938 3.459773 6 7 8 9 10 6 C 0.000000 7 H 2.149725 0.000000 8 H 3.367033 2.486020 0.000000 9 H 3.822236 4.174961 2.291827 0.000000 10 H 3.410399 4.908710 4.174871 2.485903 0.000000 11 H 2.182952 4.301848 4.916759 4.297848 2.508266 12 H 1.100892 2.508236 4.297879 4.916740 4.301813 13 H 3.001430 2.598477 1.799230 2.895882 4.216643 14 H 3.495319 4.216671 2.895817 1.799216 2.598621 15 C 3.410287 4.493230 4.630714 4.027966 3.001721 16 C 3.100631 3.714367 3.262548 2.739442 2.659157 17 C 2.766764 2.657973 2.739214 3.263454 3.715384 18 C 2.893890 3.000951 4.028100 4.631376 4.493794 19 O 3.316296 4.146829 4.966986 4.967180 4.147268 20 H 3.859236 4.411967 3.307277 2.159580 2.454800 21 H 3.314055 2.453630 2.159929 3.308870 4.413300 22 O 3.458820 3.144185 4.701075 5.681750 5.629733 23 O 4.279155 5.629388 5.681005 4.700641 3.144898 11 12 13 14 15 11 H 0.000000 12 H 2.488316 0.000000 13 H 4.538636 3.874165 0.000000 14 H 3.874253 4.538734 2.246566 0.000000 15 C 3.045596 3.865416 5.368867 4.869262 0.000000 16 C 3.407976 3.875912 4.245524 3.866173 1.490231 17 C 3.876330 3.407175 3.865741 4.246072 2.312023 18 C 3.865416 3.044477 4.868896 5.369166 2.278324 19 O 3.407352 3.406931 5.673391 5.673659 1.409368 20 H 3.981850 4.760984 4.376609 3.606183 2.259479 21 H 4.761566 3.981218 3.606130 4.377630 3.368483 22 O 4.665584 3.272887 5.454447 6.303425 3.406780 23 O 3.274502 4.666047 6.303299 5.454895 1.219029 16 17 18 19 20 16 C 0.000000 17 C 1.371507 0.000000 18 C 2.312087 1.490280 0.000000 19 O 2.351479 2.351456 1.409333 0.000000 20 H 1.091542 2.224630 3.368616 3.363700 0.000000 21 H 2.224611 1.091558 2.259507 3.363611 2.739654 22 O 3.517543 2.506180 1.219034 2.237137 4.555628 23 O 2.506135 3.517475 3.406747 2.237127 2.929797 21 22 23 21 H 0.000000 22 O 2.929844 0.000000 23 O 4.555466 4.441862 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468897 0.8475511 0.6455018 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4976575544 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.591257941495E-01 A.U. after 13 cycles Convg = 0.5670D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.02D-02 Max=4.69D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.32D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.33D-03 Max=1.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.41D-04 Max=2.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.81D-05 Max=4.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.85D-06 Max=6.47D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.41D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 29 RMS=2.27D-07 Max=3.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.82D-08 Max=3.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.84D-09 Max=6.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012313772 -0.004203526 0.010442431 2 6 -0.000848660 -0.000047094 0.000848688 3 6 -0.000838054 0.000041056 0.000844673 4 6 -0.012265262 0.004176875 0.010401660 5 6 -0.000094897 0.001962502 -0.000909389 6 6 -0.000107674 -0.001965461 -0.000896483 7 1 -0.001015014 -0.000320257 0.000688788 8 1 0.000576637 0.000002201 0.000131290 9 1 0.000574149 -0.000002782 0.000130421 10 1 -0.001013492 0.000318869 0.000687236 11 1 0.000750923 -0.000190220 -0.000423647 12 1 0.000750049 0.000191359 -0.000422262 13 1 -0.000413424 0.000139517 -0.000691689 14 1 -0.000410740 -0.000138361 -0.000688320 15 6 0.002871563 -0.000232992 -0.001123443 16 6 0.010726757 -0.001786351 -0.012054751 17 6 0.010748118 0.001799995 -0.012081345 18 6 0.002876115 0.000239150 -0.001146696 19 8 0.001198690 0.000004475 0.003202169 20 1 -0.000392094 0.000146778 0.000764709 21 1 -0.000393317 -0.000146104 0.000765061 22 8 -0.000486171 -0.000544856 0.000763164 23 8 -0.000480430 0.000555230 0.000767734 ------------------------------------------------------------------- Cartesian Forces: Max 0.012313772 RMS 0.004058260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 1.03484 # 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 -1.451961 -1.379724 0.347780 2 6 0 -2.484819 -0.761636 -0.524813 3 6 0 -2.485291 0.761203 -0.524284 4 6 0 -1.452804 1.379282 0.348736 5 6 0 -0.931291 0.715776 1.414924 6 6 0 -0.930837 -0.716615 1.414422 7 1 0 -1.280212 -2.458945 0.208564 8 1 0 -2.403340 -1.145568 -1.576000 9 1 0 -2.404019 1.145932 -1.575198 10 1 0 -1.281532 2.458650 0.210114 11 1 0 -0.377238 1.241467 2.207844 12 1 0 -0.376452 -1.242521 2.206968 13 1 0 -3.479887 -1.122357 -0.135163 14 1 0 -3.480597 1.121044 -0.134428 15 6 0 1.396655 1.139131 -0.257374 16 6 0 0.256259 0.683532 -1.102644 17 6 0 0.256609 -0.683553 -1.102653 18 6 0 1.397072 -1.138640 -0.257126 19 8 0 2.077839 0.000404 0.217748 20 1 0 -0.277829 1.373417 -1.757944 21 1 0 -0.276867 -1.373671 -1.758226 22 8 0 1.866245 -2.221076 0.048864 23 8 0 1.865589 2.221766 0.048256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486690 0.000000 3 C 2.532161 1.522839 0.000000 4 C 2.759007 2.532128 1.486679 0.000000 5 C 2.408530 2.891154 2.485459 1.359769 0.000000 6 C 1.359782 2.485461 2.891168 2.408510 1.432392 7 H 1.101633 2.206757 3.515485 3.844662 3.414075 8 H 2.158908 1.122068 2.179128 3.314061 3.818004 9 H 3.314091 2.179140 1.122070 2.158885 3.360772 10 H 3.844622 3.515431 2.206740 1.101629 2.147521 11 H 3.389028 3.990204 3.484116 2.152235 1.100930 12 H 2.152237 3.484119 3.990220 3.389014 2.184058 13 H 2.100466 1.127878 2.165280 3.255983 3.503833 14 H 3.256030 2.165285 1.127877 2.100495 3.010596 15 C 3.850383 4.330158 3.909421 2.923090 2.897437 16 C 3.046108 3.152127 2.802968 2.347652 2.783786 17 C 2.346832 2.802753 3.152753 3.046952 3.115674 18 C 2.922503 3.909330 4.330534 3.850818 3.414072 19 O 3.792248 4.685076 4.685251 3.792611 3.316602 20 H 3.659569 3.309058 2.601848 2.412199 3.305540 21 H 2.411668 2.602104 3.310202 3.660720 3.855249 22 O 3.436235 4.625022 5.306445 4.905975 4.279887 23 O 4.905770 5.306142 4.625062 3.436830 3.458081 6 7 8 9 10 6 C 0.000000 7 H 2.147526 0.000000 8 H 3.360787 2.484159 0.000000 9 H 3.818006 4.176108 2.291499 0.000000 10 H 3.414038 4.917596 4.176008 2.484059 0.000000 11 H 2.184051 4.301806 4.911263 4.292828 2.508028 12 H 1.100931 2.508005 4.292846 4.911264 4.301775 13 H 3.010564 2.596764 1.798750 2.894188 4.216112 14 H 3.503884 4.216119 2.894156 1.798737 2.596880 15 C 3.414075 4.508754 4.625861 4.022665 3.021979 16 C 3.115321 3.735662 3.262383 2.741204 2.690572 17 C 2.783305 2.689447 2.740958 3.263320 3.736667 18 C 2.896780 3.021245 4.022762 4.626541 4.509294 19 O 3.316364 4.162329 4.961023 4.961244 4.162740 20 H 3.854680 4.422546 3.300937 2.146120 2.461382 21 H 3.305313 2.460240 2.146422 3.302526 4.423845 22 O 3.457140 3.159474 4.693215 5.675339 5.642193 23 O 4.280244 5.641880 5.674584 4.692822 3.160171 11 12 13 14 15 11 H 0.000000 12 H 2.483989 0.000000 13 H 4.550141 3.889901 0.000000 14 H 3.889932 4.550197 2.243402 0.000000 15 C 3.038827 3.858647 5.376795 4.878834 0.000000 16 C 3.416423 3.881178 4.260991 3.884965 1.490823 17 C 3.881605 3.415671 3.884584 4.261542 2.310060 18 C 3.858649 3.037753 4.878511 5.377070 2.277771 19 O 3.395309 3.394909 5.680973 5.681203 1.409415 20 H 3.969228 4.751146 4.372125 3.599613 2.260641 21 H 4.751709 3.968612 3.599559 4.373123 3.371559 22 O 4.656567 3.262618 5.460968 6.308096 3.406653 23 O 3.264212 4.657045 6.308004 5.461379 1.218773 16 17 18 19 20 16 C 0.000000 17 C 1.367086 0.000000 18 C 2.310123 1.490864 0.000000 19 O 2.351223 2.351198 1.409387 0.000000 20 H 1.091150 2.223996 3.371673 3.367149 0.000000 21 H 2.223982 1.091163 2.260666 3.367075 2.747088 22 O 3.514936 2.506171 1.218778 2.237915 4.558726 23 O 2.506128 3.514867 3.406625 2.237906 2.928532 21 22 23 21 H 0.000000 22 O 2.928583 0.000000 23 O 4.558581 4.442841 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434787 0.8442393 0.6438284 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1092913740 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.616942987947E-01 A.U. after 13 cycles Convg = 0.3751D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.93D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.95D-02 Max=4.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.00D-03 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.18D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-04 Max=2.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.90D-05 Max=3.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.62D-06 Max=5.57D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.28D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.21D-07 Max=2.94D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.55D-08 Max=2.60D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.14D-09 Max=5.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 93.99 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 -0.011823062 -0.003790530 0.009734430 2 6 -0.001324185 -0.000052729 0.001025392 3 6 -0.001314366 0.000046595 0.001021604 4 6 -0.011783614 0.003767957 0.009701689 5 6 0.000041323 0.001455864 -0.000657265 6 6 0.000028240 -0.001458139 -0.000645191 7 1 -0.001186483 -0.000349997 0.000823227 8 1 0.000606312 0.000025568 0.000150247 9 1 0.000604231 -0.000026104 0.000149359 10 1 -0.001184696 0.000348368 0.000821572 11 1 0.000670847 -0.000160367 -0.000385943 12 1 0.000669703 0.000161283 -0.000384571 13 1 -0.000446747 0.000117417 -0.000743960 14 1 -0.000444484 -0.000116339 -0.000741030 15 6 0.003270624 -0.000259988 -0.001630472 16 6 0.010262822 -0.001234144 -0.011471177 17 6 0.010276142 0.001244416 -0.011489809 18 6 0.003274623 0.000266107 -0.001650811 19 8 0.001106757 0.000004078 0.003456150 20 1 -0.000187126 0.000126361 0.000517454 21 1 -0.000188252 -0.000125915 0.000517849 22 8 -0.000466805 -0.000565888 0.000937675 23 8 -0.000461804 0.000576126 0.000943583 ------------------------------------------------------------------- Cartesian Forces: Max 0.011823062 RMS 0.003874718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 1.29354 # 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 -1.465812 -1.383950 0.359194 2 6 0 -2.486649 -0.761665 -0.523509 3 6 0 -2.487111 0.761226 -0.522985 4 6 0 -1.466612 1.383483 0.360115 5 6 0 -0.931241 0.717465 1.414118 6 6 0 -0.930802 -0.718306 1.413629 7 1 0 -1.298069 -2.463887 0.221034 8 1 0 -2.394601 -1.145117 -1.574127 9 1 0 -2.395307 1.145473 -1.573334 10 1 0 -1.299363 2.463570 0.222561 11 1 0 -0.367991 1.239596 2.202966 12 1 0 -0.367223 -1.240638 2.202110 13 1 0 -3.486892 -1.121084 -0.145766 14 1 0 -3.487568 1.119784 -0.144994 15 6 0 1.400779 1.138827 -0.259590 16 6 0 0.268419 0.681909 -1.115959 17 6 0 0.268782 -0.681919 -1.115985 18 6 0 1.401201 -1.138329 -0.259365 19 8 0 2.078793 0.000407 0.220934 20 1 0 -0.280469 1.376523 -1.753234 21 1 0 -0.279525 -1.376776 -1.753512 22 8 0 1.865856 -2.221588 0.049782 23 8 0 1.865204 2.222287 0.049181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486107 0.000000 3 C 2.534378 1.522891 0.000000 4 C 2.767433 2.534350 1.486098 0.000000 5 C 2.411343 2.891629 2.484957 1.356880 0.000000 6 C 1.356890 2.484964 2.891641 2.411328 1.435771 7 H 1.101585 2.205590 3.516921 3.853570 3.417457 8 H 2.158106 1.122188 2.178899 3.316063 3.813167 9 H 3.316114 2.178911 1.122189 2.158089 3.354333 10 H 3.853541 3.516875 2.205574 1.101581 2.145741 11 H 3.389350 3.990918 3.485730 2.150295 1.100978 12 H 2.150296 3.485740 3.990931 3.389338 2.184769 13 H 2.099726 1.127988 2.164474 3.257346 3.513524 14 H 3.257359 2.164478 1.127987 2.099746 3.021175 15 C 3.868416 4.335162 3.915054 2.943777 2.901235 16 C 3.074314 3.166276 2.819726 2.383554 2.800310 17 C 2.382817 2.819537 3.166901 3.075118 3.130456 18 C 2.943248 3.914975 4.335524 3.868803 3.418304 19 O 3.807858 4.688093 4.688255 3.808171 3.316348 20 H 3.672547 3.309275 2.600264 2.423474 3.299997 21 H 2.422985 2.600513 3.310391 3.673639 3.852851 22 O 3.449258 4.626482 5.307877 4.919165 4.280560 23 O 4.919016 5.307595 4.626523 3.449821 3.456537 6 7 8 9 10 6 C 0.000000 7 H 2.145745 0.000000 8 H 3.354335 2.482768 0.000000 9 H 3.813187 4.177459 2.290591 0.000000 10 H 3.417428 4.927457 4.177350 2.482682 0.000000 11 H 2.184763 4.302195 4.905144 4.287110 2.507503 12 H 1.100979 2.507484 4.287114 4.905164 4.302169 13 H 3.021182 2.593955 1.798302 2.892541 4.215530 14 H 3.513536 4.215516 2.892538 1.798291 2.594050 15 C 3.418315 4.527066 4.620532 4.016994 3.046011 16 C 3.130104 3.759982 3.261843 2.742174 2.724682 17 C 2.799871 2.723610 2.741907 3.262805 3.760969 18 C 2.900615 3.045316 4.017058 4.621227 4.527579 19 O 3.316132 4.180424 4.954364 4.954608 4.180802 20 H 3.852306 4.436439 3.295497 2.135015 2.474587 21 H 3.299777 2.473474 2.135273 3.297081 4.437701 22 O 3.455609 3.177807 4.684801 5.668255 5.656781 23 O 4.280941 5.656505 5.667493 4.684445 3.178484 11 12 13 14 15 11 H 0.000000 12 H 2.480234 0.000000 13 H 4.562553 3.906296 0.000000 14 H 3.906281 4.562570 2.240869 0.000000 15 C 3.033626 3.853265 5.386045 4.889727 0.000000 16 C 3.425098 3.887134 4.277197 3.904093 1.491436 17 C 3.887562 3.424387 3.903751 4.277747 2.308668 18 C 3.853264 3.032598 4.889443 5.386299 2.277155 19 O 3.383902 3.383526 5.689381 5.689576 1.409469 20 H 3.959536 4.743607 4.370714 3.596920 2.261430 21 H 4.744149 3.958936 3.596863 4.371691 3.373942 22 O 4.648233 3.252909 5.468203 6.313624 3.406522 23 O 3.254479 4.648730 6.313562 5.468581 1.218571 16 17 18 19 20 16 C 0.000000 17 C 1.363828 0.000000 18 C 2.308725 1.491470 0.000000 19 O 2.351421 2.351396 1.409446 0.000000 20 H 1.090819 2.223723 3.374038 3.370037 0.000000 21 H 2.223713 1.090828 2.261453 3.369975 2.753299 22 O 3.512983 2.506041 1.218576 2.238727 4.561138 23 O 2.506000 3.512918 3.406499 2.238720 2.927102 21 22 23 21 H 0.000000 22 O 2.927155 0.000000 23 O 4.561011 4.443875 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399991 0.8406931 0.6420566 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6910735185 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.641144704035E-01 A.U. after 13 cycles Convg = 0.2983D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.90D-02 Max=5.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.72D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.13D-03 Max=1.21D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.74D-05 Max=2.73D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.24D-06 Max=4.67D-05 LinEq1: Iter= 7 NonCon= 66 RMS=1.18D-06 Max=1.36D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.11D-07 Max=2.59D-06 LinEq1: Iter= 9 NonCon= 2 RMS=3.21D-08 Max=2.51D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=4.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.90 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 -0.010927774 -0.003192994 0.008779858 2 6 -0.001711274 -0.000047118 0.001131302 3 6 -0.001702682 0.000041212 0.001127922 4 6 -0.010896600 0.003174399 0.008754334 5 6 0.000122527 0.001038702 -0.000483909 6 6 0.000109642 -0.001040360 -0.000473029 7 1 -0.001277601 -0.000341381 0.000897929 8 1 0.000595602 0.000045081 0.000165078 9 1 0.000593986 -0.000045567 0.000164208 10 1 -0.001275719 0.000339667 0.000896278 11 1 0.000563738 -0.000125860 -0.000335306 12 1 0.000562372 0.000126541 -0.000333960 13 1 -0.000446157 0.000085731 -0.000744308 14 1 -0.000444376 -0.000084771 -0.000741906 15 6 0.003485791 -0.000252464 -0.001995405 16 6 0.009501912 -0.000833465 -0.010474596 17 6 0.009508865 0.000840959 -0.010486236 18 6 0.003489026 0.000258276 -0.002012089 19 8 0.000965211 0.000003588 0.003475462 20 1 -0.000011266 0.000100004 0.000289257 21 1 -0.000012319 -0.000099737 0.000289794 22 8 -0.000398430 -0.000535645 0.001051128 23 8 -0.000394473 0.000545201 0.001058194 ------------------------------------------------------------------- Cartesian Forces: Max 0.010927774 RMS 0.003575362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 1.55224 # 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 -1.479602 -1.387738 0.370257 2 6 0 -2.489079 -0.761682 -0.521983 3 6 0 -2.489531 0.761236 -0.521463 4 6 0 -1.480366 1.387248 0.371148 5 6 0 -0.931096 0.718767 1.413473 6 6 0 -0.930674 -0.719610 1.412998 7 1 0 -1.318357 -2.469056 0.235325 8 1 0 -2.385481 -1.144408 -1.571961 9 1 0 -2.386209 1.144756 -1.571178 10 1 0 -1.319622 2.468714 0.236827 11 1 0 -0.359712 1.238045 2.198412 12 1 0 -0.358967 -1.239079 2.197577 13 1 0 -3.494397 -1.120216 -0.156974 14 1 0 -3.495045 1.118928 -0.156169 15 6 0 1.405442 1.138516 -0.262374 16 6 0 0.280537 0.680690 -1.129052 17 6 0 0.280906 -0.680691 -1.129090 18 6 0 1.405867 -1.138010 -0.262170 19 8 0 2.079693 0.000411 0.224326 20 1 0 -0.280600 1.379040 -1.750930 21 1 0 -0.279674 -1.379293 -1.751200 22 8 0 1.865523 -2.222103 0.050864 23 8 0 1.864874 2.222811 0.050270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485625 0.000000 3 C 2.536376 1.522918 0.000000 4 C 2.774986 2.536353 1.485617 0.000000 5 C 2.413819 2.892237 2.484854 1.354624 0.000000 6 C 1.354632 2.484865 2.892245 2.413807 1.438377 7 H 1.101570 2.204367 3.518403 3.862094 3.420558 8 H 2.156857 1.122348 2.178497 3.317256 3.807817 9 H 3.317323 2.178508 1.122348 2.156846 3.347680 10 H 3.862074 3.518364 2.204353 1.101567 2.144239 11 H 3.389844 3.991699 3.487290 2.148725 1.101026 12 H 2.148726 3.487305 3.991709 3.389833 2.185248 13 H 2.099747 1.128025 2.163901 3.259234 3.524014 14 H 3.259218 2.163904 1.128026 2.099759 3.032777 15 C 3.886600 4.341134 3.921770 2.964980 2.905867 16 C 3.102323 3.181154 2.837063 2.418802 2.816725 17 C 2.418128 2.836892 3.181773 3.103089 3.145165 18 C 2.964500 3.921700 4.341485 3.886947 3.422981 19 O 3.823197 4.691636 4.691787 3.823466 3.315865 20 H 3.686746 3.312156 2.602430 2.437769 3.297355 21 H 2.437309 2.602669 3.313243 3.687787 3.852449 22 O 3.462375 4.628557 5.309836 4.932035 4.280946 23 O 4.931934 5.309575 4.628598 3.462912 3.455130 6 7 8 9 10 6 C 0.000000 7 H 2.144242 0.000000 8 H 3.347670 2.481880 0.000000 9 H 3.807854 4.178923 2.289165 0.000000 10 H 3.420536 4.937770 4.178806 2.481805 0.000000 11 H 2.185243 4.302942 4.898523 4.280794 2.506748 12 H 1.101027 2.506732 4.280787 4.898560 4.302920 13 H 3.032816 2.590061 1.797907 2.891047 4.214871 14 H 3.523990 4.214838 2.891070 1.797897 2.590142 15 C 3.423002 4.547676 4.614960 4.011187 3.073207 16 C 3.144820 3.786672 3.261104 2.742693 2.761008 17 C 2.816319 2.759985 2.742404 3.262085 3.787634 18 C 2.905283 3.072552 4.011223 4.615665 4.548158 19 O 3.315672 4.200611 4.947225 4.947488 4.200955 20 H 3.851930 4.453087 3.290948 2.126214 2.493618 21 H 3.297140 2.492534 2.126433 3.292525 4.454313 22 O 3.454216 3.198765 4.676111 5.660741 5.673049 23 O 4.281350 5.672814 5.659975 4.675789 3.199419 11 12 13 14 15 11 H 0.000000 12 H 2.477124 0.000000 13 H 4.575531 3.922876 0.000000 14 H 3.922824 4.575511 2.239144 0.000000 15 C 3.030040 3.849345 5.396424 4.901676 0.000000 16 C 3.434033 3.893705 4.293986 3.923464 1.492028 17 C 3.894125 3.433358 3.923149 4.294532 2.307660 18 C 3.849334 3.029060 4.901425 5.396660 2.276526 19 O 3.373345 3.372998 5.698392 5.698558 1.409530 20 H 3.952649 4.738290 4.372123 3.597718 2.261943 21 H 4.738808 3.952061 3.597655 4.373081 3.375734 22 O 4.640717 3.243928 5.475955 6.319892 3.406399 23 O 3.245468 4.641236 6.319854 5.476304 1.218409 16 17 18 19 20 16 C 0.000000 17 C 1.361381 0.000000 18 C 2.307710 1.492056 0.000000 19 O 2.351888 2.351866 1.409511 0.000000 20 H 1.090550 2.223615 3.375814 3.372423 0.000000 21 H 2.223609 1.090557 2.261964 3.372373 2.758333 22 O 3.511494 2.505844 1.218413 2.239537 4.562952 23 O 2.505806 3.511434 3.406380 2.239532 2.925633 21 22 23 21 H 0.000000 22 O 2.925685 0.000000 23 O 4.562843 4.444914 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365374 0.8369416 0.6402017 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2512327898 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.663399063198E-01 A.U. after 12 cycles Convg = 0.9442D-08 -V/T = 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.86D-02 Max=5.16D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.46D-03 Max=1.02D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.11D-03 Max=1.15D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.71D-04 Max=2.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.78D-05 Max=1.54D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.37D-06 Max=3.39D-05 LinEq1: Iter= 7 NonCon= 64 RMS=9.54D-07 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 24 RMS=1.93D-07 Max=2.09D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.88D-08 Max=2.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=3.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009901949 -0.002569780 0.007784197 2 6 -0.001987382 -0.000035209 0.001175006 3 6 -0.001980211 0.000029800 0.001172111 4 6 -0.009877731 0.002554647 0.007764680 5 6 0.000144832 0.000731845 -0.000377405 6 6 0.000132591 -0.000733003 -0.000367871 7 1 -0.001295596 -0.000304732 0.000917033 8 1 0.000554487 0.000057550 0.000175581 9 1 0.000553326 -0.000057985 0.000174769 10 1 -0.001293758 0.000303072 0.000915472 11 1 0.000454165 -0.000092958 -0.000282504 12 1 0.000452654 0.000093427 -0.000281194 13 1 -0.000423390 0.000054714 -0.000705530 14 1 -0.000422066 -0.000053888 -0.000703672 15 6 0.003536413 -0.000221623 -0.002185896 16 6 0.008662289 -0.000569372 -0.009352019 17 6 0.008664727 0.000574823 -0.009358035 18 6 0.003538752 0.000226961 -0.002198654 19 8 0.000826608 0.000003092 0.003303581 20 1 0.000116862 0.000074029 0.000108831 21 1 0.000115852 -0.000073895 0.000109558 22 8 -0.000287104 -0.000473317 0.001101997 23 8 -0.000284371 0.000481802 0.001109965 ------------------------------------------------------------------- Cartesian Forces: Max 0.009901949 RMS 0.003240946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.81098 # 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 -1.493318 -1.391045 0.380993 2 6 0 -2.492082 -0.761680 -0.520263 3 6 0 -2.492524 0.761226 -0.519746 4 6 0 -1.494050 1.390535 0.381860 5 6 0 -0.930925 0.719778 1.412925 6 6 0 -0.930520 -0.720622 1.412463 7 1 0 -1.340516 -2.474202 0.250998 8 1 0 -2.376293 -1.143507 -1.569491 9 1 0 -2.377038 1.143847 -1.568719 10 1 0 -1.341750 2.473833 0.252475 11 1 0 -0.352457 1.236818 2.194206 12 1 0 -0.351739 -1.237844 2.193393 13 1 0 -3.502227 -1.119748 -0.168421 14 1 0 -3.502851 1.118472 -0.167590 15 6 0 1.410555 1.138220 -0.265607 16 6 0 0.292652 0.679746 -1.141885 17 6 0 0.293022 -0.679741 -1.141928 18 6 0 1.410983 -1.137707 -0.265418 19 8 0 2.080557 0.000414 0.227802 20 1 0 -0.278623 1.381015 -1.750743 21 1 0 -0.277716 -1.381270 -1.751000 22 8 0 1.865299 -2.222599 0.052084 23 8 0 1.864652 2.223315 0.051499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485225 0.000000 3 C 2.538113 1.522906 0.000000 4 C 2.781581 2.538094 1.485218 0.000000 5 C 2.415936 2.892948 2.485061 1.352820 0.000000 6 C 1.352826 2.485074 2.892951 2.415926 1.440401 7 H 1.101578 2.203107 3.519825 3.869999 3.423353 8 H 2.155299 1.122533 2.177954 3.317754 3.802069 9 H 3.317834 2.177964 1.122533 2.155291 3.340850 10 H 3.869984 3.519792 2.203096 1.101576 2.142926 11 H 3.390423 3.992534 3.488784 2.147432 1.101070 12 H 2.147432 3.488801 3.992539 3.390414 2.185606 13 H 2.100279 1.128006 2.163560 3.261458 3.534983 14 H 3.261417 2.163562 1.128006 2.100284 3.044961 15 C 3.904837 4.347994 3.929471 2.986572 2.911202 16 C 3.130020 3.196696 2.854979 2.453431 2.832984 17 C 2.452805 2.854818 3.197306 3.130751 3.159743 18 C 2.986133 3.929410 4.348333 3.905150 3.428064 19 O 3.838256 4.695681 4.695821 3.838488 3.315272 20 H 3.701905 3.317322 2.607844 2.454658 3.297200 21 H 2.454217 2.608069 3.318381 3.702899 3.853766 22 O 3.475625 4.631267 5.312328 4.944564 4.281161 23 O 4.944505 5.312085 4.631308 3.476139 3.453890 6 7 8 9 10 6 C 0.000000 7 H 2.142927 0.000000 8 H 3.340830 2.481485 0.000000 9 H 3.802119 4.180434 2.287354 0.000000 10 H 3.423336 4.948036 4.180310 2.481418 0.000000 11 H 2.185601 4.303949 4.891551 4.274012 2.505839 12 H 1.101071 2.505824 4.273993 4.891603 4.303932 13 H 3.045024 2.585237 1.797578 2.889766 4.214100 14 H 3.534929 4.214050 2.889811 1.797571 2.585308 15 C 3.428097 4.569996 4.609405 4.005496 3.102815 16 C 3.159411 3.815068 3.260424 2.743141 2.798975 17 C 2.832603 2.797996 2.742833 3.261418 3.816002 18 C 2.910650 3.102201 4.005509 4.610118 4.570446 19 O 3.315102 4.222321 4.939871 4.940150 4.222629 20 H 3.853274 4.471832 3.287291 2.119606 2.517414 21 H 3.296985 2.516355 2.119788 3.288859 4.473020 22 O 3.452994 3.221819 4.667446 5.653086 5.690500 23 O 4.281586 5.690305 5.652319 4.667151 3.222448 11 12 13 14 15 11 H 0.000000 12 H 2.474662 0.000000 13 H 4.588732 3.939249 0.000000 14 H 3.939171 4.588679 2.238220 0.000000 15 C 3.027972 3.846822 5.407707 4.914424 0.000000 16 C 3.443254 3.900829 4.311254 3.943041 1.492571 17 C 3.901234 3.442610 3.942745 4.311793 2.306903 18 C 3.846796 3.027039 4.914200 5.407927 2.275927 19 O 3.363777 3.363464 5.707821 5.707962 1.409594 20 H 3.948273 4.734973 4.375978 3.601520 2.262278 21 H 4.735464 3.947694 3.601447 4.376916 3.377052 22 O 4.634079 3.235769 5.484089 6.326772 3.406291 23 O 3.237274 4.634622 6.326755 5.484412 1.218274 16 17 18 19 20 16 C 0.000000 17 C 1.359487 0.000000 18 C 2.306945 1.492595 0.000000 19 O 2.352475 2.352456 1.409579 0.000000 20 H 1.090340 2.223544 3.377117 3.374378 0.000000 21 H 2.223539 1.090346 2.262296 3.374338 2.762284 22 O 3.510325 2.505620 1.218278 2.240312 4.564276 23 O 2.505585 3.510274 3.406277 2.240309 2.924239 21 22 23 21 H 0.000000 22 O 2.924288 0.000000 23 O 4.564184 4.445914 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331518 0.8330058 0.6382716 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.7959503570 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.683593282238E-01 A.U. after 12 cycles Convg = 0.7094D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.83D-02 Max=5.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.24D-03 Max=9.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.10D-03 Max=1.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.68D-04 Max=2.33D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.72D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.24D-06 Max=3.46D-05 LinEq1: Iter= 7 NonCon= 64 RMS=7.33D-07 Max=8.15D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.56D-07 Max=1.34D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.52D-08 Max=2.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=2.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 91.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008890662 -0.002010702 0.006846225 2 6 -0.002159900 -0.000022826 0.001175074 3 6 -0.002154122 0.000018088 0.001172652 4 6 -0.008872012 0.001998397 0.006831475 5 6 0.000112611 0.000517399 -0.000312996 6 6 0.000101373 -0.000518193 -0.000304787 7 1 -0.001256999 -0.000253304 0.000893068 8 1 0.000494412 0.000062507 0.000181808 9 1 0.000493651 -0.000062892 0.000181081 10 1 -0.001255303 0.000251793 0.000891658 11 1 0.000355613 -0.000065426 -0.000234300 12 1 0.000354046 0.000065725 -0.000233043 13 1 -0.000389854 0.000030511 -0.000642494 14 1 -0.000388909 -0.000029808 -0.000641143 15 6 0.003457800 -0.000179586 -0.002216955 16 6 0.007850558 -0.000399059 -0.008262387 17 6 0.007850063 0.000403105 -0.008264200 18 6 0.003459204 0.000184355 -0.002225955 19 8 0.000723452 0.000002647 0.002998793 20 1 0.000200936 0.000051238 -0.000021026 21 1 0.000199953 -0.000051192 -0.000020105 22 8 -0.000143680 -0.000396019 0.001099507 23 8 -0.000142231 0.000403243 0.001108049 ------------------------------------------------------------------- Cartesian Forces: Max 0.008890662 RMS 0.002912940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 2.06973 # 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 -1.506972 -1.393887 0.391436 2 6 0 -2.495626 -0.761658 -0.518367 3 6 0 -2.496059 0.761198 -0.517854 4 6 0 -1.507678 1.393359 0.392281 5 6 0 -0.930811 0.720573 1.412435 6 6 0 -0.930423 -0.721418 1.411985 7 1 0 -1.363972 -2.479128 0.267616 8 1 0 -2.367325 -1.142494 -1.566712 9 1 0 -2.368082 1.142827 -1.565950 10 1 0 -1.365177 2.478733 0.269068 11 1 0 -0.346200 1.235881 2.190333 12 1 0 -0.345513 -1.236902 2.189543 13 1 0 -3.510265 -1.119614 -0.179794 14 1 0 -3.510871 1.118348 -0.178942 15 6 0 1.416024 1.137954 -0.269147 16 6 0 0.304815 0.678992 -1.154463 17 6 0 0.305183 -0.678981 -1.154506 18 6 0 1.416453 -1.137434 -0.268970 19 8 0 2.081422 0.000417 0.231242 20 1 0 -0.274899 1.382507 -1.752368 21 1 0 -0.274013 -1.382764 -1.752608 22 8 0 1.865239 -2.223057 0.053411 23 8 0 1.864594 2.223782 0.052837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484888 0.000000 3 C 2.539585 1.522856 0.000000 4 C 2.787246 2.539571 1.484881 0.000000 5 C 2.417714 2.893726 2.485492 1.351344 0.000000 6 C 1.351349 2.485505 2.893725 2.417706 1.441991 7 H 1.101603 2.201843 3.521122 3.877157 3.425832 8 H 2.153543 1.122730 2.177319 3.317710 3.796038 9 H 3.317799 2.177329 1.122730 2.153539 3.333890 10 H 3.877146 3.521094 2.201833 1.101601 2.141749 11 H 3.391032 3.993401 3.490200 2.146350 1.101107 12 H 2.146350 3.490217 3.993401 3.391025 2.185905 13 H 2.101122 1.127944 2.163412 3.263841 3.546134 14 H 3.263781 2.163413 1.127945 2.101121 3.057354 15 C 3.923073 4.355645 3.938045 3.008447 2.917115 16 C 3.157405 3.212874 2.873487 2.487543 2.849116 17 C 2.486953 2.873332 3.213471 3.158102 3.174211 18 C 3.008043 3.937990 4.355973 3.923355 3.433505 19 O 3.853092 4.700217 4.700348 3.853292 3.314723 20 H 3.717831 3.324429 2.616028 2.473739 3.299144 21 H 2.473305 2.616235 3.325459 3.718782 3.856540 22 O 3.489068 4.634626 5.315360 4.956800 4.281331 23 O 4.956776 5.315133 4.634667 3.489562 3.452887 6 7 8 9 10 6 C 0.000000 7 H 2.141749 0.000000 8 H 3.333860 2.481545 0.000000 9 H 3.796099 4.181957 2.285322 0.000000 10 H 3.425819 4.957861 4.181826 2.481482 0.000000 11 H 2.185900 4.305112 4.884362 4.266887 2.504846 12 H 1.101109 2.504833 4.266859 4.884426 4.305099 13 H 3.057434 2.579734 1.797325 2.888711 4.213191 14 H 3.546054 4.213125 2.888773 1.797319 2.579799 15 C 3.433553 4.593450 4.604112 4.000147 3.134077 16 C 3.173896 3.844591 3.260075 2.743873 2.838023 17 C 2.848754 2.837082 2.743547 3.261076 3.845494 18 C 2.916592 3.133502 4.000142 4.604829 4.593867 19 O 3.314575 4.245021 4.932568 4.932857 4.245294 20 H 3.856079 4.492064 3.284561 2.115091 2.544920 21 H 3.298924 2.543881 2.115240 3.286119 4.493214 22 O 3.452010 3.246423 4.659078 5.645575 5.708671 23 O 4.281776 5.708513 5.644810 4.658806 3.247025 11 12 13 14 15 11 H 0.000000 12 H 2.472783 0.000000 13 H 4.601865 3.955145 0.000000 14 H 3.955050 4.601784 2.237962 0.000000 15 C 3.027221 3.845531 5.419679 4.927760 0.000000 16 C 3.452767 3.908446 4.328949 3.962844 1.493056 17 C 3.908829 3.452150 3.962558 4.329478 2.306314 18 C 3.845483 3.026335 4.927558 5.419887 2.275388 19 O 3.355258 3.354983 5.717550 5.717671 1.409657 20 H 3.946071 4.733387 4.381916 3.607902 2.262515 21 H 4.733846 3.945496 3.607814 4.382834 3.378003 22 O 4.628299 3.228465 5.492542 6.334156 3.406206 23 O 3.229930 4.628868 6.334155 5.492843 1.218158 16 17 18 19 20 16 C 0.000000 17 C 1.357974 0.000000 18 C 2.306348 1.493076 0.000000 19 O 2.353078 2.353063 1.409645 0.000000 20 H 1.090180 2.223436 3.378054 3.375964 0.000000 21 H 2.223434 1.090185 2.262531 3.375933 2.765271 22 O 3.509384 2.505396 1.218161 2.241026 4.565208 23 O 2.505365 3.509341 3.406194 2.241025 2.923001 21 22 23 21 H 0.000000 22 O 2.923046 0.000000 23 O 4.565133 4.446839 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298740 0.8288968 0.6362669 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3290272646 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.701790466963E-01 A.U. after 12 cycles Convg = 0.5712D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.71D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.80D-02 Max=5.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.03D-03 Max=8.35D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.08D-03 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.65D-04 Max=2.27D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.96D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.19D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 62 RMS=1.07D-06 Max=1.29D-05 LinEq1: Iter= 8 NonCon= 22 RMS=1.76D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.33D-08 Max=1.93D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 90.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007957128 -0.001550849 0.006005195 2 6 -0.002249460 -0.000013777 0.001151032 3 6 -0.002244888 0.000009787 0.001149003 4 6 -0.007942812 0.001540810 0.005994122 5 6 0.000033965 0.000370422 -0.000269985 6 6 0.000023947 -0.000370990 -0.000262999 7 1 -0.001180937 -0.000198648 0.000840743 8 1 0.000426028 0.000061511 0.000184232 9 1 0.000425584 -0.000061849 0.000183606 10 1 -0.001179432 0.000197329 0.000839515 11 1 0.000273077 -0.000044613 -0.000193716 12 1 0.000271549 0.000044789 -0.000192535 13 1 -0.000353622 0.000014566 -0.000568244 14 1 -0.000352965 -0.000013971 -0.000567320 15 6 0.003291021 -0.000135940 -0.002129745 16 6 0.007109569 -0.000287202 -0.007276986 17 6 0.007107308 0.000290303 -0.007275856 18 6 0.003291574 0.000140137 -0.002135465 19 8 0.000667849 0.000002260 0.002620223 20 1 0.000252564 0.000032746 -0.000109902 21 1 0.000251605 -0.000032748 -0.000108824 22 8 0.000017685 -0.000315433 0.001057567 23 8 0.000017917 0.000321360 0.001066338 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957128 RMS 0.002609949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.32850 # 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 -1.520585 -1.396310 0.401615 2 6 0 -2.499676 -0.761622 -0.516304 3 6 0 -2.500103 0.761155 -0.515795 4 6 0 -1.521269 1.395766 0.402443 5 6 0 -0.930846 0.721205 1.411985 6 6 0 -0.930475 -0.722051 1.411547 7 1 0 -1.388208 -2.483705 0.284790 8 1 0 -2.358801 -1.141444 -1.563618 9 1 0 -2.359566 1.141770 -1.562865 10 1 0 -1.389383 2.483283 0.286219 11 1 0 -0.340876 1.235182 2.186755 12 1 0 -0.340222 -1.236200 2.185989 13 1 0 -3.518448 -1.119719 -0.190848 14 1 0 -3.519039 1.118463 -0.189980 15 6 0 1.421759 1.137728 -0.272862 16 6 0 0.317074 0.678374 -1.166816 17 6 0 0.317437 -0.678358 -1.166855 18 6 0 1.422188 -1.137200 -0.272693 19 8 0 2.082344 0.000420 0.234540 20 1 0 -0.269698 1.383580 -1.755560 21 1 0 -0.268833 -1.383840 -1.755777 22 8 0 1.865397 -2.223465 0.054814 23 8 0 1.864751 2.224196 0.054252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484596 0.000000 3 C 2.540818 1.522777 0.000000 4 C 2.792077 2.540807 1.484590 0.000000 5 C 2.419196 2.894530 2.486061 1.350113 0.000000 6 C 1.350118 2.486075 2.894526 2.419189 1.443256 7 H 1.101635 2.200610 3.522267 3.883535 3.428002 8 H 2.151675 1.122932 2.176645 3.317271 3.789819 9 H 3.317368 2.176654 1.122931 2.151672 3.326838 10 H 3.883526 3.522244 2.200602 1.101633 2.140683 11 H 3.391635 3.994268 3.491524 2.145433 1.101138 12 H 2.145433 3.491541 3.994264 3.391629 2.186173 13 H 2.102135 1.127853 2.163402 3.266249 3.557212 14 H 3.266174 2.163402 1.127854 2.102130 3.069666 15 C 3.941276 4.363994 3.947382 3.030517 2.923518 16 C 3.184538 3.229680 2.892605 2.521255 2.865197 17 C 2.520690 2.892451 3.230264 3.185204 3.188636 18 C 3.030140 3.947332 4.364312 3.941531 3.439271 19 O 3.867799 4.705250 4.705373 3.867971 3.314396 20 H 3.734424 3.333234 2.626621 2.494706 3.302908 21 H 2.494269 2.626806 3.334235 3.735334 3.860595 22 O 3.502760 4.638645 5.318941 4.968821 4.281585 23 O 4.968826 5.318728 4.638684 3.503236 3.452215 6 7 8 9 10 6 C 0.000000 7 H 2.140683 0.000000 8 H 3.326802 2.482001 0.000000 9 H 3.789889 4.183472 2.283215 0.000000 10 H 3.427991 4.966989 4.183338 2.481940 0.000000 11 H 2.186169 4.306332 4.877055 4.259517 2.503829 12 H 1.101139 2.503817 4.259482 4.877130 4.306323 13 H 3.069758 2.573833 1.797151 2.887867 4.212142 14 H 3.557112 4.212062 2.887942 1.797146 2.573895 15 C 3.439334 4.617539 4.599273 3.995315 3.166325 16 C 3.188342 3.874776 3.260291 2.745176 2.877673 17 C 2.864847 2.876765 2.744835 3.261293 3.875646 18 C 2.923019 3.165784 3.995295 4.599991 4.617924 19 O 3.314270 4.268270 4.925545 4.925841 4.268509 20 H 3.860166 4.513313 3.282825 2.112617 2.575249 21 H 3.302677 2.574222 2.112734 3.284370 4.514424 22 O 3.451357 3.272087 4.651230 5.638440 5.727182 23 O 4.282045 5.727061 5.637679 4.650975 3.272663 11 12 13 14 15 11 H 0.000000 12 H 2.471382 0.000000 13 H 4.614707 3.970396 0.000000 14 H 3.970292 4.614602 2.238182 0.000000 15 C 3.027557 3.845264 5.432167 4.941531 0.000000 16 C 3.462567 3.916494 4.347055 3.982920 1.493481 17 C 3.916850 3.461974 3.982638 4.347574 2.305844 18 C 3.845189 3.026715 4.941346 5.432365 2.274928 19 O 3.347802 3.347566 5.727524 5.727628 1.409716 20 H 3.945750 4.733289 4.389671 3.616566 2.262711 21 H 4.733711 3.945175 3.616457 4.390567 3.378674 22 O 4.623316 3.222010 5.501308 6.341968 3.406142 23 O 3.223432 4.623910 6.341978 5.501590 1.218056 16 17 18 19 20 16 C 0.000000 17 C 1.356732 0.000000 18 C 2.305871 1.493498 0.000000 19 O 2.353635 2.353623 1.409706 0.000000 20 H 1.090063 2.223261 3.378714 3.377237 0.000000 21 H 2.223261 1.090067 2.262724 3.377213 2.767420 22 O 3.508611 2.505197 1.218058 2.241658 4.565836 23 O 2.505170 3.508576 3.406133 2.241659 2.921973 21 22 23 21 H 0.000000 22 O 2.922011 0.000000 23 O 4.565776 4.447661 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2267167 0.8246189 0.6341840 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8523139505 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.718138084976E-01 A.U. after 12 cycles Convg = 0.5168D-08 -V/T = 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.67D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=5.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.85D-03 Max=7.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.06D-03 Max=1.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.63D-04 Max=2.22D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.33D-05 Max=1.79D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.06D-06 Max=5.72D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.12D-06 Max=1.33D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.67D-07 Max=1.30D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.11D-08 Max=1.65D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=2.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007120994 -0.001191925 0.005269599 2 6 -0.002278620 -0.000009106 0.001117641 3 6 -0.002275025 0.000005855 0.001115909 4 6 -0.007109993 0.001183684 0.005261309 5 6 -0.000080194 0.000269885 -0.000234222 6 6 -0.000088868 -0.000270334 -0.000228340 7 1 -0.001084595 -0.000148361 0.000773061 8 1 0.000357509 0.000056950 0.000183542 9 1 0.000357305 -0.000057245 0.000183015 10 1 -0.001083298 0.000147246 0.000772030 11 1 0.000206277 -0.000030153 -0.000160887 12 1 0.000204857 0.000030250 -0.000159804 13 1 -0.000319160 0.000005393 -0.000492325 14 1 -0.000318704 -0.000004879 -0.000491739 15 6 0.003075081 -0.000096858 -0.001971900 16 6 0.006450552 -0.000211121 -0.006416790 17 6 0.006447321 0.000213569 -0.006413759 18 6 0.003074936 0.000100497 -0.001975011 19 8 0.000656470 0.000001947 0.002218131 20 1 0.000283096 0.000018713 -0.000169809 21 1 0.000282162 -0.000018735 -0.000168625 22 8 0.000182357 -0.000238415 0.000990154 23 8 0.000181526 0.000243143 0.000998819 ------------------------------------------------------------------- Cartesian Forces: Max 0.007120994 RMS 0.002338809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.58727 # 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 -1.534169 -1.398377 0.411554 2 6 0 -2.504204 -0.761577 -0.514073 3 6 0 -2.504624 0.761105 -0.513567 4 6 0 -1.534833 1.397817 0.412367 5 6 0 -0.931129 0.721713 1.411579 6 6 0 -0.930774 -0.722560 1.411151 7 1 0 -1.412790 -2.487865 0.302205 8 1 0 -2.350880 -1.140408 -1.560210 9 1 0 -2.351648 1.140728 -1.559466 10 1 0 -1.413938 2.487417 0.303612 11 1 0 -0.336418 1.234660 2.183437 12 1 0 -0.335796 -1.235676 2.182694 13 1 0 -3.526746 -1.119980 -0.201410 14 1 0 -3.527325 1.118734 -0.200532 15 6 0 1.427687 1.137542 -0.276649 16 6 0 0.329467 0.677856 -1.178979 17 6 0 0.329822 -0.677835 -1.179011 18 6 0 1.428116 -1.137008 -0.276484 19 8 0 2.083381 0.000423 0.237613 20 1 0 -0.263188 1.384296 -1.760152 21 1 0 -0.262347 -1.384558 -1.760341 22 8 0 1.865816 -2.223811 0.056264 23 8 0 1.865168 2.224549 0.055714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484340 0.000000 3 C 2.541848 1.522682 0.000000 4 C 2.796194 2.541841 1.484335 0.000000 5 C 2.420432 2.895315 2.486689 1.349073 0.000000 6 C 1.349077 2.486703 2.895307 2.420425 1.444274 7 H 1.101669 2.199445 3.523264 3.889159 3.429883 8 H 2.149747 1.123131 2.175971 3.316561 3.783479 9 H 3.316662 2.175980 1.123130 2.149746 3.319722 10 H 3.889152 3.523245 2.199439 1.101668 2.139720 11 H 3.392206 3.995099 3.492735 2.144646 1.101163 12 H 2.144646 3.492751 3.995093 3.392201 2.186415 13 H 2.103234 1.127743 2.163483 3.268600 3.568024 14 H 3.268512 2.163483 1.127745 2.103225 3.081682 15 C 3.959432 4.372961 3.957386 3.052706 2.930365 16 C 3.211491 3.247115 2.912348 2.554670 2.881322 17 C 2.554122 2.912191 3.247683 3.212126 3.203106 18 C 3.052350 3.957339 4.373269 3.959662 3.445350 19 O 3.882469 4.710797 4.710912 3.882618 3.314472 20 H 3.751662 3.343596 2.639389 2.517361 3.308328 21 H 2.516913 2.639547 3.344566 3.752532 3.865841 22 O 3.516742 4.643327 5.323079 4.980704 4.282043 23 O 4.980734 5.322877 4.643364 3.517200 3.451979 6 7 8 9 10 6 C 0.000000 7 H 2.139720 0.000000 8 H 3.319681 2.482788 0.000000 9 H 3.783556 4.184968 2.281136 0.000000 10 H 3.429875 4.975282 4.184830 2.482727 0.000000 11 H 2.186411 4.307528 4.869691 4.251976 2.502836 12 H 1.101164 2.502825 4.251936 4.869775 4.307523 13 H 3.081780 2.567790 1.797058 2.887209 4.210976 14 H 3.567908 4.210886 2.887295 1.797054 2.567851 15 C 3.445430 4.641870 4.595014 3.991115 3.199015 16 C 3.202834 3.905272 3.261238 2.747252 2.917542 17 C 2.880979 2.916659 2.746898 3.262238 3.906110 18 C 2.929887 3.198506 3.991086 4.595730 4.642223 19 O 3.314366 4.291731 4.918976 4.919275 4.291939 20 H 3.865447 4.535254 3.282158 2.112170 2.607724 21 H 3.308081 2.606703 2.112257 3.283687 4.536327 22 O 3.451143 3.298404 4.644058 5.631848 5.745750 23 O 4.282517 5.745660 5.631092 4.643814 3.298953 11 12 13 14 15 11 H 0.000000 12 H 2.470336 0.000000 13 H 4.627096 3.984908 0.000000 14 H 3.984801 4.626972 2.238715 0.000000 15 C 3.028782 3.845829 5.445042 4.955633 0.000000 16 C 3.472647 3.924923 4.365574 4.003321 1.493854 17 C 3.925247 3.472073 4.003038 4.366082 2.305463 18 C 3.845725 3.027982 4.955460 5.445231 2.274550 19 O 3.341407 3.341211 5.737732 5.737823 1.409766 20 H 3.947107 4.734507 4.399078 3.627331 2.262903 21 H 4.734889 3.946528 3.627199 4.399950 3.379134 22 O 4.619060 3.216397 5.510405 6.350160 3.406095 23 O 3.217774 4.619680 6.350176 5.510669 1.217965 16 17 18 19 20 16 C 0.000000 17 C 1.355691 0.000000 18 C 2.305484 1.493868 0.000000 19 O 2.354117 2.354108 1.409758 0.000000 20 H 1.089982 2.223010 3.379165 3.378248 0.000000 21 H 2.223011 1.089985 2.262913 3.378229 2.768854 22 O 3.507972 2.505039 1.217967 2.242195 4.566231 23 O 2.505016 3.507943 3.406088 2.242196 2.921181 21 22 23 21 H 0.000000 22 O 2.921212 0.000000 23 O 4.566184 4.448360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236807 0.8201727 0.6320175 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3664103050 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.732821020326E-01 A.U. after 12 cycles Convg = 0.4844D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.77D-02 Max=5.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.68D-03 Max=6.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.61D-04 Max=2.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.14D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.36D-06 Max=6.51D-05 LinEq1: Iter= 7 NonCon= 58 RMS=1.11D-06 Max=1.27D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.58D-07 Max=1.28D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.93D-08 Max=1.56D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=1.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006382421 -0.000919785 0.004634162 2 6 -0.002266365 -0.000007956 0.001083042 3 6 -0.002263501 0.000005387 0.001081520 4 6 -0.006373939 0.000912983 0.004627977 5 6 -0.000217361 0.000200572 -0.000196667 6 6 -0.000224676 -0.000200974 -0.000191770 7 1 -0.000981108 -0.000106107 0.000699767 8 1 0.000293998 0.000050980 0.000180474 9 1 0.000293965 -0.000051238 0.000180036 10 1 -0.000980018 0.000105178 0.000698926 11 1 0.000152520 -0.000020766 -0.000134319 12 1 0.000151262 0.000020814 -0.000133359 13 1 -0.000288330 0.000000639 -0.000420712 14 1 -0.000288005 -0.000000188 -0.000420381 15 6 0.002841740 -0.000065259 -0.001784695 16 6 0.005871361 -0.000157540 -0.005678828 17 6 0.005867662 0.000159517 -0.005674675 18 6 0.002841088 0.000068385 -0.001785900 19 8 0.000677580 0.000001677 0.001829308 20 1 0.000300750 0.000008729 -0.000210408 21 1 0.000299841 -0.000008755 -0.000209170 22 8 0.000337826 -0.000168790 0.000908699 23 8 0.000336131 0.000172498 0.000916970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382421 RMS 0.002100799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.84605 # 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 -1.547723 -1.400147 0.421265 2 6 0 -2.509178 -0.761531 -0.511666 3 6 0 -2.509592 0.761053 -0.511163 4 6 0 -1.548371 1.399573 0.422066 5 6 0 -0.931755 0.722126 1.411234 6 6 0 -0.931414 -0.722974 1.410817 7 1 0 -1.437378 -2.491584 0.319609 8 1 0 -2.343655 -1.139413 -1.556495 9 1 0 -2.344423 1.139727 -1.555761 10 1 0 -1.438500 2.491112 0.320999 11 1 0 -0.332784 1.234260 2.180363 12 1 0 -0.332194 -1.235274 2.179642 13 1 0 -3.535144 -1.120337 -0.211370 14 1 0 -3.535714 1.119101 -0.210487 15 6 0 1.433755 1.137395 -0.280433 16 6 0 0.342014 0.677416 -1.190983 17 6 0 0.342361 -0.677391 -1.191004 18 6 0 1.434182 -1.136855 -0.280270 19 8 0 2.084587 0.000425 0.240405 20 1 0 -0.255473 1.384712 -1.766037 21 1 0 -0.254657 -1.384977 -1.766194 22 8 0 1.866528 -2.224088 0.057733 23 8 0 1.865877 2.224831 0.057196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484111 0.000000 3 C 2.542715 1.522584 0.000000 4 C 2.799720 2.542710 1.484106 0.000000 5 C 2.421466 2.896040 2.487308 1.348185 0.000000 6 C 1.348189 2.487321 2.896030 2.421460 1.445100 7 H 1.101701 2.198376 3.524128 3.894088 3.431506 8 H 2.147795 1.123325 2.175322 3.315664 3.777063 9 H 3.315768 2.175329 1.123325 2.147794 3.312564 10 H 3.894082 3.524112 2.198371 1.101700 2.138858 11 H 3.392728 3.995859 3.493813 2.143965 1.101183 12 H 2.143964 3.493827 3.995850 3.392724 2.186627 13 H 2.104368 1.127620 2.163623 3.270850 3.578429 14 H 3.270753 2.163622 1.127622 2.104357 3.093246 15 C 3.977526 4.382477 3.967979 3.074950 2.937656 16 C 3.238320 3.265170 2.932714 2.587855 2.897589 17 C 2.587317 2.932551 3.265723 3.238927 3.217711 18 C 3.074611 3.967934 4.382775 3.977733 3.451761 19 O 3.897177 4.716870 4.716979 3.897306 3.315118 20 H 3.769567 3.355442 2.654188 2.541574 3.315332 21 H 2.541107 2.654315 3.356379 3.770397 3.872260 22 O 3.531026 4.648665 5.327771 4.992513 4.282818 23 O 4.992562 5.327576 4.648700 3.531468 3.452287 6 7 8 9 10 6 C 0.000000 7 H 2.138858 0.000000 8 H 3.312520 2.483842 0.000000 9 H 3.777146 4.186426 2.279140 0.000000 10 H 3.431499 4.982696 4.186286 2.483780 0.000000 11 H 2.186624 4.308647 4.862307 4.244319 2.501903 12 H 1.101185 2.501892 4.244276 4.862399 4.308645 13 H 3.093348 2.561812 1.797045 2.886710 4.209738 14 H 3.578302 4.209639 2.886802 1.797043 2.561873 15 C 3.451859 4.666149 4.591406 3.987617 3.231736 16 C 3.217464 3.935821 3.263018 2.750225 2.957332 17 C 2.897250 2.956471 2.749860 3.264012 3.936627 18 C 2.937195 3.231253 3.987581 4.592118 4.666473 19 O 3.315031 4.315161 4.912983 4.913282 4.315340 20 H 3.871904 4.557684 3.282624 2.113752 2.641854 21 H 3.315064 2.640830 2.113809 3.284133 4.558719 22 O 3.451472 3.325045 4.637660 5.625897 5.764168 23 O 4.283303 5.764106 5.625148 4.637424 3.325568 11 12 13 14 15 11 H 0.000000 12 H 2.469534 0.000000 13 H 4.638925 3.998630 0.000000 14 H 3.998523 4.638786 2.239439 0.000000 15 C 3.030769 3.847090 5.458213 4.969995 0.000000 16 C 3.483016 3.933707 4.384509 4.024082 1.494182 17 C 3.933999 3.482458 4.023796 4.385005 2.305153 18 C 3.846955 3.030006 4.969831 5.458394 2.274250 19 O 3.336085 3.335928 5.748181 5.748262 1.409807 20 H 3.950023 4.736939 4.410046 3.640092 2.263111 21 H 4.737279 3.949435 3.639933 4.410892 3.379435 22 O 4.615485 3.211639 5.519850 6.358701 3.406056 23 O 3.212970 4.616126 6.358719 5.520097 1.217884 16 17 18 19 20 16 C 0.000000 17 C 1.354807 0.000000 18 C 2.305169 1.494194 0.000000 19 O 2.354516 2.354510 1.409800 0.000000 20 H 1.089929 2.222687 3.379458 3.379044 0.000000 21 H 2.222689 1.089932 2.263119 3.379029 2.769689 22 O 3.507443 2.504935 1.217885 2.242627 4.566449 23 O 2.504916 3.507421 3.406050 2.242628 2.920634 21 22 23 21 H 0.000000 22 O 2.920657 0.000000 23 O 4.566413 4.448919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207589 0.8155593 0.6297630 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8712999359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.746035741427E-01 A.U. after 12 cycles Convg = 0.4440D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=3.61D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.75D-02 Max=4.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.53D-03 Max=6.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.03D-03 Max=9.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.59D-04 Max=2.12D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.61D-05 Max=2.24D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=6.94D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.09D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-07 Max=1.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.79D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.17D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005734517 -0.000715628 0.004088865 2 6 -0.002226574 -0.000008839 0.001049860 3 6 -0.002224230 0.000006861 0.001048482 4 6 -0.005727945 0.000709985 0.004084267 5 6 -0.000365345 0.000152060 -0.000151864 6 6 -0.000371359 -0.000152460 -0.000147863 7 1 -0.000879230 -0.000072703 0.000627265 8 1 0.000238000 0.000045001 0.000175667 9 1 0.000238087 -0.000045228 0.000175305 10 1 -0.000878329 0.000071934 0.000626600 11 1 0.000108686 -0.000014947 -0.000112074 12 1 0.000107617 0.000014965 -0.000111251 13 1 -0.000261515 -0.000001670 -0.000356476 14 1 -0.000261272 0.000002077 -0.000356331 15 6 0.002613356 -0.000041548 -0.001597389 16 6 0.005365283 -0.000118724 -0.005051148 17 6 0.005361425 0.000120340 -0.005046450 18 6 0.002612375 0.000044212 -0.001597319 19 8 0.000717121 0.000001447 0.001476621 20 1 0.000310630 0.000002082 -0.000238027 21 1 0.000309747 -0.000002103 -0.000236782 22 8 0.000475168 -0.000108621 0.000821194 23 8 0.000472822 0.000111507 0.000828847 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734517 RMS 0.001894596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 3.10483 # 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 -1.561232 -1.401671 0.430754 2 6 0 -2.514566 -0.761487 -0.509081 3 6 0 -2.514975 0.761005 -0.508582 4 6 0 -1.561865 1.401085 0.431546 5 6 0 -0.932808 0.722464 1.410988 6 6 0 -0.932481 -0.723313 1.410579 7 1 0 -1.461709 -2.494867 0.336815 8 1 0 -2.337174 -1.138467 -1.552490 9 1 0 -2.337938 1.138776 -1.551765 10 1 0 -1.462808 2.494372 0.338188 11 1 0 -0.329963 1.233938 2.177546 12 1 0 -0.329402 -1.234951 2.176846 13 1 0 -3.543630 -1.120752 -0.220667 14 1 0 -3.544192 1.119526 -0.219781 15 6 0 1.439928 1.137282 -0.284177 16 6 0 0.354725 0.677039 -1.202849 17 6 0 0.355063 -0.677010 -1.202859 18 6 0 1.440352 -1.136736 -0.284012 19 8 0 2.086001 0.000428 0.242884 20 1 0 -0.246617 1.384883 -1.773136 21 1 0 -0.245828 -1.385151 -1.773258 22 8 0 1.867549 -2.224292 0.059194 23 8 0 1.866893 2.225041 0.058671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483905 0.000000 3 C 2.543452 1.522492 0.000000 4 C 2.802757 2.543450 1.483901 0.000000 5 C 2.422338 2.896676 2.487868 1.347422 0.000000 6 C 1.347425 2.487880 2.896665 2.422333 1.445776 7 H 1.101729 2.197420 3.524878 3.898390 3.432899 8 H 2.145839 1.123514 2.174707 3.314639 3.770611 9 H 3.314744 2.174714 1.123514 2.145837 3.305391 10 H 3.898386 3.524865 2.197416 1.101728 2.138097 11 H 3.393190 3.996520 3.494743 2.143370 1.101199 12 H 2.143370 3.494755 3.996510 3.393188 2.186804 13 H 2.105510 1.127488 2.163801 3.272986 3.588333 14 H 3.272884 2.163801 1.127489 2.105499 3.104254 15 C 3.995544 4.392486 3.979096 3.097195 2.945426 16 C 3.265056 3.283824 2.953682 2.620841 2.914095 17 C 2.620307 2.953512 3.284361 3.265635 3.232542 18 C 3.096868 3.979051 4.392774 3.995731 3.458545 19 O 3.911967 4.723471 4.723575 3.912079 3.316476 20 H 3.788169 3.368728 2.670911 2.567248 3.323898 21 H 2.566754 2.671005 3.369631 3.788960 3.879871 22 O 3.545603 4.654639 5.333000 5.004287 4.284007 23 O 5.004351 5.332811 4.654669 3.546028 3.453234 6 7 8 9 10 6 C 0.000000 7 H 2.138096 0.000000 8 H 3.305344 2.485102 0.000000 9 H 3.770698 4.187824 2.277243 0.000000 10 H 3.432894 4.989239 4.187685 2.485039 0.000000 11 H 2.186800 4.309655 4.854933 4.236600 2.501054 12 H 1.101201 2.501043 4.236556 4.855032 4.309655 13 H 3.104355 2.556047 1.797110 2.886344 4.208475 14 H 3.588198 4.208370 2.886441 1.797109 2.556108 15 C 3.458661 4.690163 4.588481 3.984854 3.264187 16 C 3.232320 3.966230 3.265675 2.754157 2.996819 17 C 2.913755 2.995973 2.753783 3.266660 3.967008 18 C 2.944978 3.263726 3.984814 4.589186 4.690461 19 O 3.316406 4.338382 4.907640 4.907936 4.338536 20 H 3.879554 4.580480 3.284267 2.117356 2.677271 21 H 3.323603 2.676236 2.117385 3.285755 4.581478 22 O 3.452441 3.351752 4.632088 5.620635 5.782293 23 O 4.284500 5.782256 5.619894 4.631855 3.352250 11 12 13 14 15 11 H 0.000000 12 H 2.468889 0.000000 13 H 4.650123 4.011530 0.000000 14 H 4.011426 4.649974 2.240278 0.000000 15 C 3.033469 3.848981 5.471619 4.984568 0.000000 16 C 3.493710 3.942851 4.403852 4.045217 1.494473 17 C 3.943110 3.493164 4.044925 4.404336 2.304901 18 C 3.848815 3.032738 4.984411 5.471794 2.274018 19 O 3.331868 3.331748 5.758878 5.758951 1.409837 20 H 3.954443 4.740542 4.422518 3.654768 2.263347 21 H 4.740839 3.953841 3.654579 4.423336 3.379616 22 O 4.612573 3.207778 5.529646 6.367566 3.406016 23 O 3.209064 4.613233 6.367584 5.529877 1.217811 16 17 18 19 20 16 C 0.000000 17 C 1.354049 0.000000 18 C 2.304914 1.494483 0.000000 19 O 2.354838 2.354834 1.409831 0.000000 20 H 1.089900 2.222305 3.379633 3.379668 0.000000 21 H 2.222309 1.089902 2.263353 3.379657 2.770034 22 O 3.507009 2.504890 1.217812 2.242954 4.566539 23 O 2.504874 3.506991 3.406011 2.242955 2.920327 21 22 23 21 H 0.000000 22 O 2.920343 0.000000 23 O 4.566512 4.449333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179396 0.8107823 0.6274190 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3667911547 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.757974626738E-01 A.U. after 12 cycles Convg = 0.4061D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.59D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.74D-02 Max=4.85D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.39D-03 Max=5.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.01D-03 Max=9.53D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=2.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.75D-05 Max=2.27D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.16D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.07D-06 Max=1.09D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.42D-07 Max=1.21D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005168411 -0.000561816 0.003622819 2 6 -0.002168569 -0.000010425 0.001017650 3 6 -0.002166579 0.000008939 0.001016371 4 6 -0.005163292 0.000557110 0.003619427 5 6 -0.000513983 0.000117402 -0.000097141 6 6 -0.000518806 -0.000117821 -0.000093950 7 1 -0.000784015 -0.000047405 0.000559262 8 1 0.000190186 0.000039644 0.000169615 9 1 0.000190357 -0.000039846 0.000169319 10 1 -0.000783280 0.000046767 0.000558750 11 1 0.000072195 -0.000011398 -0.000092500 12 1 0.000071320 0.000011397 -0.000091819 13 1 -0.000238422 -0.000002778 -0.000300708 14 1 -0.000238227 0.000003152 -0.000300698 15 6 0.002403026 -0.000024747 -0.001426923 16 6 0.004924636 -0.000090001 -0.004519748 17 6 0.004920816 0.000091334 -0.004514905 18 6 0.002401866 0.000027006 -0.001426077 19 8 0.000762644 0.000001244 0.001171098 20 1 0.000315672 -0.000002033 -0.000256427 21 1 0.000314817 0.000002020 -0.000255214 22 8 0.000589422 -0.000058874 0.000732453 23 8 0.000586625 0.000061128 0.000739346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168411 RMS 0.001717579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 3.36360 # 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 -1.574669 -1.402990 0.440025 2 6 0 -2.520328 -0.761447 -0.506323 3 6 0 -2.520732 0.760963 -0.505827 4 6 0 -1.575290 1.402393 0.440808 5 6 0 -0.934360 0.722741 1.410885 6 6 0 -0.934045 -0.723591 1.410484 7 1 0 -1.485587 -2.497734 0.353680 8 1 0 -2.331448 -1.137570 -1.548221 9 1 0 -2.332207 1.137873 -1.547504 10 1 0 -1.486666 2.497218 0.355040 11 1 0 -0.327969 1.233664 2.175028 12 1 0 -0.327435 -1.234677 2.174347 13 1 0 -3.552189 -1.121202 -0.229274 14 1 0 -3.552744 1.119987 -0.228389 15 6 0 1.446188 1.137196 -0.287864 16 6 0 0.367596 0.676714 -1.214593 17 6 0 0.367923 -0.676683 -1.214589 18 6 0 1.446609 -1.136645 -0.287697 19 8 0 2.087648 0.000430 0.245039 20 1 0 -0.236678 1.384861 -1.781376 21 1 0 -0.235917 -1.385131 -1.781461 22 8 0 1.868880 -2.224425 0.060622 23 8 0 1.868218 2.225178 0.060113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483719 0.000000 3 C 2.544084 1.522410 0.000000 4 C 2.805383 2.544083 1.483716 0.000000 5 C 2.423076 2.897205 2.488337 1.346762 0.000000 6 C 1.346765 2.488349 2.897193 2.423071 1.446332 7 H 1.101751 2.196585 3.525533 3.902131 3.434092 8 H 2.143895 1.123698 2.174130 3.313522 3.764163 9 H 3.313627 2.174136 1.123697 2.143893 3.298238 10 H 3.902127 3.525522 2.196581 1.101750 2.137433 11 H 3.393589 3.997068 3.495518 2.142849 1.101212 12 H 2.142848 3.495528 3.997057 3.393587 2.186942 13 H 2.106644 1.127349 2.164007 3.275007 3.597676 14 H 3.274900 2.164007 1.127350 2.106633 3.114636 15 C 4.013471 4.402933 3.990679 3.119395 2.953732 16 C 3.291706 3.303038 2.975212 2.653633 2.930928 17 C 2.653099 2.975033 3.303558 3.292259 3.247682 18 C 3.119077 3.990634 4.403213 4.013640 3.465762 19 O 3.926854 4.730587 4.730685 3.926951 3.318654 20 H 3.807487 3.383410 2.689457 2.594281 3.334021 21 H 2.593757 2.689515 3.384278 3.808239 3.888703 22 O 3.560440 4.661210 5.338736 5.016040 4.285691 23 O 5.016115 5.338550 4.661234 3.560850 3.454902 6 7 8 9 10 6 C 0.000000 7 H 2.137433 0.000000 8 H 3.298190 2.486515 0.000000 9 H 3.764253 4.189142 2.275444 0.000000 10 H 3.434088 4.994952 4.189003 2.486450 0.000000 11 H 2.186939 4.310536 4.847605 4.228876 2.500301 12 H 1.101213 2.500292 4.228831 4.847709 4.310537 13 H 3.114736 2.550592 1.797247 2.886089 4.207228 14 H 3.597537 4.207119 2.886189 1.797247 2.550653 15 C 3.465894 4.713767 4.586240 3.982833 3.296152 16 C 3.247484 3.996359 3.269217 2.759064 3.035831 17 C 2.930585 3.034995 2.758684 3.270191 3.997109 18 C 2.953294 3.295709 3.982793 4.586937 4.714040 19 O 3.318599 4.361265 4.902983 4.903275 4.361396 20 H 3.888427 4.603562 3.287109 2.122956 2.713685 21 H 3.333696 2.712634 2.122955 3.288574 4.604524 22 O 3.454130 3.378317 4.627352 5.616071 5.800024 23 O 4.286189 5.800007 5.615337 4.627119 3.378792 11 12 13 14 15 11 H 0.000000 12 H 2.468340 0.000000 13 H 4.660649 4.023594 0.000000 14 H 4.023495 4.660494 2.241189 0.000000 15 C 3.036903 3.851494 5.485213 4.999315 0.000000 16 C 3.504788 3.952391 4.423581 4.066713 1.494734 17 C 3.952619 3.504250 4.066414 4.424053 2.304697 18 C 3.851299 3.036198 4.999163 5.485384 2.273841 19 O 3.328803 3.328715 5.769817 5.769885 1.409856 20 H 3.960345 4.745309 4.436438 3.671270 2.263615 21 H 4.745562 3.959725 3.671049 4.437227 3.379710 22 O 4.610340 3.204876 5.539777 6.376725 3.405966 23 O 3.206120 4.611016 6.376740 5.539992 1.217745 16 17 18 19 20 16 C 0.000000 17 C 1.353397 0.000000 18 C 2.304707 1.494743 0.000000 19 O 2.355094 2.355090 1.409850 0.000000 20 H 1.089890 2.221880 3.379722 3.380163 0.000000 21 H 2.221885 1.089892 2.263619 3.380153 2.769992 22 O 3.506656 2.504903 1.217746 2.243178 4.566539 23 O 2.504891 3.506643 3.405962 2.243179 2.920240 21 22 23 21 H 0.000000 22 O 2.920249 0.000000 23 O 4.566520 4.449603 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2152072 0.8058493 0.6249875 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8527752680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.768816187766E-01 A.U. after 12 cycles Convg = 0.3656D-08 -V/T = 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.56D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.73D-02 Max=4.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.27D-03 Max=5.44D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.96D-04 Max=9.26D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.55D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-05 Max=2.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.50D-06 Max=7.24D-05 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-06 Max=1.00D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.37D-07 Max=1.16D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.15D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004674942 -0.000444268 0.003225520 2 6 -0.002098341 -0.000011878 0.000985061 3 6 -0.002096584 0.000010791 0.000983854 4 6 -0.004670937 0.000440322 0.003223051 5 6 -0.000655957 0.000091951 -0.000032055 6 6 -0.000659736 -0.000092404 -0.000029588 7 1 -0.000697830 -0.000028849 0.000497526 8 1 0.000150192 0.000035045 0.000162706 9 1 0.000150421 -0.000035228 0.000162463 10 1 -0.000697236 0.000028317 0.000497145 11 1 0.000041228 -0.000009174 -0.000074492 12 1 0.000040536 0.000009161 -0.000073951 13 1 -0.000218518 -0.000003334 -0.000253305 14 1 -0.000218349 0.000003684 -0.000253391 15 6 0.002216349 -0.000013337 -0.001280478 16 6 0.004541853 -0.000068390 -0.004071082 17 6 0.004538189 0.000069498 -0.004066357 18 6 0.002215130 0.000015244 -0.001279219 19 8 0.000805103 0.000001070 0.000915181 20 1 0.000317553 -0.000004384 -0.000267869 21 1 0.000316729 0.000004379 -0.000266720 22 8 0.000679104 -0.000019628 0.000644967 23 8 0.000676043 0.000021411 0.000651033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674942 RMS 0.001566461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.62238 # 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 -1.588006 -1.404133 0.449076 2 6 0 -2.526419 -0.761414 -0.503403 3 6 0 -2.526818 0.760927 -0.502911 4 6 0 -1.588617 1.403525 0.449853 5 6 0 -0.936464 0.722969 1.410982 6 6 0 -0.936159 -0.723820 1.410587 7 1 0 -1.508869 -2.500212 0.370101 8 1 0 -2.326466 -1.136719 -1.543721 9 1 0 -2.327215 1.137017 -1.543012 10 1 0 -1.509930 2.499677 0.371451 11 1 0 -0.326830 1.233419 2.172871 12 1 0 -0.326319 -1.234432 2.172205 13 1 0 -3.560797 -1.121675 -0.237194 14 1 0 -3.561346 1.120471 -0.236313 15 6 0 1.452523 1.137131 -0.291499 16 6 0 0.380617 0.676434 -1.226224 17 6 0 0.380933 -0.676399 -1.226206 18 6 0 1.452941 -1.136575 -0.291327 19 8 0 2.089535 0.000432 0.246879 20 1 0 -0.225713 1.384693 -1.790676 21 1 0 -0.224982 -1.384965 -1.790722 22 8 0 1.870509 -2.224492 0.061992 23 8 0 1.869840 2.225249 0.061495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483551 0.000000 3 C 2.544628 1.522341 0.000000 4 C 2.807658 2.544628 1.483548 0.000000 5 C 2.423702 2.897623 2.488705 1.346190 0.000000 6 C 1.346192 2.488715 2.897611 2.423697 1.446789 7 H 1.101766 2.195868 3.526102 3.905365 3.435109 8 H 2.141979 1.123875 2.173588 3.312340 3.757767 9 H 3.312444 2.173594 1.123875 2.141977 3.291155 10 H 3.905362 3.526094 2.195865 1.101766 2.136862 11 H 3.393923 3.997499 3.496141 2.142389 1.101221 12 H 2.142388 3.496151 3.997487 3.393922 2.187043 13 H 2.107760 1.127205 2.164233 3.276913 3.606427 14 H 3.276806 2.164233 1.127207 2.107749 3.124355 15 C 4.031290 4.413770 4.002672 3.141513 2.962639 16 C 3.318263 3.322760 2.997248 2.686220 2.948173 17 C 2.685683 2.997060 3.323264 3.318793 3.263208 18 C 3.141201 4.002628 4.414041 4.031442 3.473473 19 O 3.941827 4.738182 4.738276 3.941912 3.321727 20 H 3.827517 3.399426 2.709706 2.622562 3.345692 21 H 2.622002 2.709726 3.400258 3.828231 3.898781 22 O 3.575493 4.668323 5.344934 5.027771 4.287936 23 O 5.027855 5.344751 4.668340 3.575888 3.457355 6 7 8 9 10 6 C 0.000000 7 H 2.136861 0.000000 8 H 3.291106 2.488030 0.000000 9 H 3.757859 4.190361 2.273736 0.000000 10 H 3.435106 4.999889 4.190225 2.487964 0.000000 11 H 2.187039 4.311286 4.840367 4.221210 2.499649 12 H 1.101222 2.499641 4.221166 4.840474 4.311289 13 H 3.124451 2.545502 1.797447 2.885927 4.206030 14 H 3.606286 4.205918 2.886027 1.797447 2.545564 15 C 3.473621 4.736858 4.584672 3.981546 3.327486 16 C 3.263033 4.026101 3.273625 2.764931 3.074239 17 C 2.947823 3.073409 2.764547 3.274586 4.026827 18 C 2.962208 3.327057 3.981508 4.585359 4.737110 19 O 3.321684 4.383710 4.899023 4.899308 4.383822 20 H 3.898545 4.626871 3.291150 2.130491 2.750854 21 H 3.345335 2.749781 2.130462 3.292588 4.627799 22 O 3.456603 3.404577 4.623436 5.612189 5.817293 23 O 4.288436 5.817292 5.611464 4.623198 3.405030 11 12 13 14 15 11 H 0.000000 12 H 2.467850 0.000000 13 H 4.670483 4.034819 0.000000 14 H 4.034727 4.670324 2.242146 0.000000 15 C 3.041133 3.854663 5.498958 5.014201 0.000000 16 C 3.516328 3.962384 4.443660 4.088541 1.494971 17 C 3.962582 3.515794 4.088234 4.444120 2.304534 18 C 3.854442 3.040449 5.014052 5.499123 2.273707 19 O 3.326939 3.326878 5.780978 5.781040 1.409865 20 H 3.967721 4.751249 4.451738 3.689486 2.263912 21 H 4.751460 3.967079 3.689232 4.452496 3.379743 22 O 4.608823 3.203009 5.550207 6.386142 3.405903 23 O 3.204215 4.609512 6.386151 5.550406 1.217685 16 17 18 19 20 16 C 0.000000 17 C 1.352833 0.000000 18 C 2.304542 1.494978 0.000000 19 O 2.355295 2.355292 1.409860 0.000000 20 H 1.089896 2.221429 3.379752 3.380560 0.000000 21 H 2.221435 1.089897 2.263914 3.380552 2.769658 22 O 3.506373 2.504971 1.217686 2.243311 4.566480 23 O 2.504962 3.506362 3.405899 2.243310 2.920345 21 22 23 21 H 0.000000 22 O 2.920348 0.000000 23 O 4.566467 4.449740 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125434 0.8007715 0.6224738 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3293483957 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.778719546491E-01 A.U. after 12 cycles Convg = 0.3044D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=4.61D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.15D-03 Max=5.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.81D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.54D-04 Max=1.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=2.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.49D-06 Max=7.22D-05 LinEq1: Iter= 7 NonCon= 54 RMS=1.01D-06 Max=9.33D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.32D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.57D-08 Max=9.84D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 88.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004245078 -0.000352807 0.002887121 2 6 -0.002019779 -0.000012823 0.000951084 3 6 -0.002018174 0.000012052 0.000949932 4 6 -0.004241931 0.000349477 0.002885365 5 6 -0.000786774 0.000072677 0.000042116 6 6 -0.000789662 -0.000073174 0.000043952 7 1 -0.000621304 -0.000015600 0.000442572 8 1 0.000117181 0.000031122 0.000155247 9 1 0.000117450 -0.000031291 0.000155048 10 1 -0.000620832 0.000015150 0.000442299 11 1 0.000014579 -0.000007674 -0.000057448 12 1 0.000014051 0.000007651 -0.000057039 13 1 -0.000201234 -0.000003628 -0.000213537 14 1 -0.000201078 0.000003958 -0.000213693 15 6 0.002053853 -0.000005840 -0.001158888 16 6 0.004209656 -0.000051893 -0.003692698 17 6 0.004206230 0.000052829 -0.003688259 18 6 0.002052654 0.000007450 -0.001157458 19 8 0.000838994 0.000000923 0.000705991 20 1 0.000317253 -0.000005609 -0.000273869 21 1 0.000316467 0.000005610 -0.000272804 22 8 0.000745322 0.000009781 0.000559871 23 8 0.000742157 -0.000008338 0.000565096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245078 RMS 0.001437711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.88115 # 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 -1.601211 -1.405119 0.457911 2 6 0 -2.532787 -0.761387 -0.500341 3 6 0 -2.533181 0.760898 -0.499853 4 6 0 -1.601812 1.404501 0.458684 5 6 0 -0.939156 0.723156 1.411335 6 6 0 -0.938859 -0.724010 1.410946 7 1 0 -1.531452 -2.502332 0.386007 8 1 0 -2.322195 -1.135910 -1.539027 9 1 0 -2.322933 1.136202 -1.538325 10 1 0 -1.532498 2.501778 0.387350 11 1 0 -0.326575 1.233193 2.171143 12 1 0 -0.326082 -1.234207 2.170490 13 1 0 -3.569428 -1.122161 -0.244446 14 1 0 -3.569972 1.120969 -0.243572 15 6 0 1.458929 1.137083 -0.295093 16 6 0 0.393774 0.676192 -1.237753 17 6 0 0.394080 -0.676154 -1.237721 18 6 0 1.459343 -1.136522 -0.294916 19 8 0 2.091655 0.000434 0.248422 20 1 0 -0.213791 1.384423 -1.800942 21 1 0 -0.213089 -1.384695 -1.800949 22 8 0 1.872414 -2.224501 0.063277 23 8 0 1.871737 2.225261 0.062792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483399 0.000000 3 C 2.545095 1.522285 0.000000 4 C 2.809621 2.545097 1.483396 0.000000 5 C 2.424230 2.897936 2.488971 1.345692 0.000000 6 C 1.345695 2.488980 2.897924 2.424226 1.447166 7 H 1.101776 2.195262 3.526595 3.908142 3.435969 8 H 2.140106 1.124048 2.173080 3.311116 3.751474 9 H 3.311217 2.173084 1.124047 2.140104 3.284196 10 H 3.908139 3.526588 2.195259 1.101776 2.136374 11 H 3.394194 3.997818 3.496625 2.141983 1.101227 12 H 2.141983 3.496633 3.997806 3.394193 2.187109 13 H 2.108850 1.127060 2.164474 3.278707 3.614572 14 H 3.278600 2.164474 1.127061 2.108840 3.133394 15 C 4.048983 4.424942 4.015019 3.163515 2.972212 16 C 3.344712 3.342928 3.019724 2.718584 2.965902 17 C 2.718041 3.019527 3.343414 3.345221 3.279190 18 C 3.163207 4.014975 4.425205 4.049121 3.481737 19 O 3.956858 4.746207 4.746296 3.956933 3.325735 20 H 3.848233 3.416695 2.731517 2.651964 3.358891 21 H 2.651367 2.731499 3.417490 3.848910 3.910112 22 O 3.590709 4.675913 5.351540 5.039469 4.290789 23 O 5.039559 5.351357 4.675920 3.591090 3.460638 6 7 8 9 10 6 C 0.000000 7 H 2.136374 0.000000 8 H 3.284147 2.489607 0.000000 9 H 3.751567 4.191471 2.272112 0.000000 10 H 3.435966 5.004110 4.191339 2.489541 0.000000 11 H 2.187106 4.311912 4.833271 4.213669 2.499095 12 H 1.101228 2.499087 4.213626 4.833380 4.311915 13 H 3.133487 2.540805 1.797698 2.885840 4.204900 14 H 3.614433 4.204788 2.885940 1.797699 2.540865 15 C 3.481899 4.759371 4.583750 3.980969 3.358089 16 C 3.279037 4.055380 3.278866 2.771724 3.111953 17 C 2.965544 3.111124 2.771337 3.279811 4.056084 18 C 2.971785 3.357669 3.980934 4.584425 4.759604 19 O 3.325703 4.405641 4.895745 4.896022 4.405736 20 H 3.909915 4.650359 3.296368 2.139875 2.788565 21 H 3.358499 2.787466 2.139818 3.297778 4.651255 22 O 3.459905 3.430400 4.620297 5.608956 5.834052 23 O 4.291290 5.834064 5.608240 4.620053 3.430834 11 12 13 14 15 11 H 0.000000 12 H 2.467400 0.000000 13 H 4.679621 4.045215 0.000000 14 H 4.045128 4.679462 2.243130 0.000000 15 C 3.046241 3.858546 5.512814 5.029190 0.000000 16 C 3.528417 3.972900 4.464045 4.110657 1.495187 17 C 3.973072 3.527883 4.110342 4.464492 2.304404 18 C 3.858303 3.045572 5.029044 5.512976 2.273605 19 O 3.326318 3.326280 5.792322 5.792381 1.409866 20 H 3.976563 4.758372 4.468326 3.709280 2.264233 21 H 4.758543 3.975895 3.708993 4.469053 3.379735 22 O 4.608069 3.202251 5.560889 6.395770 3.405825 23 O 3.203424 4.608766 6.395773 5.561072 1.217631 16 17 18 19 20 16 C 0.000000 17 C 1.352346 0.000000 18 C 2.304411 1.495194 0.000000 19 O 2.355454 2.355452 1.409860 0.000000 20 H 1.089912 2.220968 3.379742 3.380887 0.000000 21 H 2.220974 1.089913 2.264233 3.380880 2.769118 22 O 3.506148 2.505083 1.217632 2.243364 4.566387 23 O 2.505077 3.506140 3.405821 2.243363 2.920606 21 22 23 21 H 0.000000 22 O 2.920605 0.000000 23 O 4.566379 4.449762 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099286 0.7955640 0.6198856 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7968466779 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.787822201571E-01 A.U. after 12 cycles Convg = 0.3492D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=3.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.05D-03 Max=5.01D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.67D-04 Max=8.76D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.80D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.46D-06 Max=7.14D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.91D-07 Max=8.73D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.29D-07 Max=1.07D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.54D-08 Max=9.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003870096 -0.000280511 0.002598529 2 6 -0.001935561 -0.000013197 0.000915397 3 6 -0.001934057 0.000012670 0.000914293 4 6 -0.003867622 0.000277676 0.002597320 5 6 -0.000904210 0.000057604 0.000123010 6 6 -0.000906361 -0.000058152 0.000124305 7 1 -0.000554072 -0.000006393 0.000394182 8 1 0.000090163 0.000027736 0.000147486 9 1 0.000090460 -0.000027894 0.000147326 10 1 -0.000553698 0.000006007 0.000393997 11 1 -0.000008550 -0.000006558 -0.000041116 12 1 -0.000008939 0.000006525 -0.000040822 13 1 -0.000186055 -0.000003773 -0.000180411 14 1 -0.000185904 0.000004085 -0.000180618 15 6 0.001913288 -0.000001056 -0.001059673 16 6 0.003921071 -0.000039146 -0.003373327 17 6 0.003917926 0.000039952 -0.003369263 18 6 0.001912151 0.000002422 -0.001058217 19 8 0.000861695 0.000000798 0.000537987 20 1 0.000315353 -0.000006183 -0.000275573 21 1 0.000314614 0.000006187 -0.000274610 22 8 0.000790773 0.000030555 0.000477690 23 8 0.000787631 -0.000029355 0.000482108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921071 RMS 0.001327853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 4.13993 # 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 -1.614253 -1.405966 0.466534 2 6 0 -2.539376 -0.761365 -0.497160 3 6 0 -2.539764 0.760874 -0.496676 4 6 0 -1.614847 1.405339 0.467303 5 6 0 -0.942458 0.723311 1.412001 6 6 0 -0.942167 -0.724166 1.411615 7 1 0 -1.553268 -2.504125 0.401351 8 1 0 -2.318594 -1.135141 -1.534179 9 1 0 -2.319320 1.135428 -1.533484 10 1 0 -1.554301 2.503556 0.402688 11 1 0 -0.327229 1.232982 2.169916 12 1 0 -0.326750 -1.233997 2.169273 13 1 0 -3.578049 -1.122653 -0.251064 14 1 0 -3.578588 1.121473 -0.250198 15 6 0 1.465400 1.137046 -0.298661 16 6 0 0.407053 0.675981 -1.249188 17 6 0 0.407349 -0.675941 -1.249142 18 6 0 1.465810 -1.136482 -0.298480 19 8 0 2.093989 0.000436 0.249695 20 1 0 -0.200985 1.384085 -1.812071 21 1 0 -0.200314 -1.384358 -1.812039 22 8 0 1.874567 -2.224463 0.064453 23 8 0 1.873883 2.225227 0.063979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483263 0.000000 3 C 2.545494 1.522239 0.000000 4 C 2.811305 2.545496 1.483260 0.000000 5 C 2.424673 2.898156 2.489145 1.345260 0.000000 6 C 1.345263 2.489154 2.898144 2.424668 1.447477 7 H 1.101781 2.194754 3.527017 3.910505 3.436691 8 H 2.138292 1.124215 2.172602 3.309868 3.745339 9 H 3.309966 2.172606 1.124215 2.138290 3.277418 10 H 3.910503 3.527011 2.194751 1.101781 2.135962 11 H 3.394406 3.998039 3.496986 2.141626 1.101230 12 H 2.141625 3.496993 3.998028 3.394406 2.187147 13 H 2.109907 1.126914 2.164725 3.280390 3.622114 14 H 3.280284 2.164725 1.126915 2.109897 3.141755 15 C 4.066534 4.436395 4.027661 3.185374 2.982502 16 C 3.371037 3.363474 3.042567 2.750706 2.984182 17 C 2.750156 3.042361 3.363944 3.371526 3.295689 18 C 3.185068 4.027617 4.436650 4.066660 3.490605 19 O 3.971908 4.754598 4.754682 3.971973 3.330692 20 H 3.869594 3.435116 2.754732 2.682350 3.373580 21 H 2.681714 2.754676 3.435874 3.870235 3.922688 22 O 3.606033 4.683904 5.358491 5.051115 4.294285 23 O 5.051209 5.358308 4.683903 3.606401 3.464779 6 7 8 9 10 6 C 0.000000 7 H 2.135962 0.000000 8 H 3.277370 2.491208 0.000000 9 H 3.745431 4.192466 2.270569 0.000000 10 H 3.436688 5.007681 4.192339 2.491142 0.000000 11 H 2.187144 4.312420 4.826372 4.206319 2.498631 12 H 1.101231 2.498624 4.206277 4.826481 4.312424 13 H 3.141842 2.536504 1.797990 2.885816 4.203848 14 H 3.621978 4.203737 2.885914 1.797992 2.536563 15 C 3.490779 4.781266 4.583442 3.981067 3.387895 16 C 3.295555 4.084142 3.284895 2.779393 3.148910 17 C 2.983815 3.148079 2.779006 3.285823 4.084827 18 C 2.982077 3.387483 3.981038 4.584105 4.781483 19 O 3.330668 4.426998 4.893120 4.893386 4.427079 20 H 3.922528 4.673980 3.302725 2.150996 2.826630 21 H 3.373151 2.825502 2.150913 3.304104 4.674845 22 O 3.464062 3.455685 4.617883 5.606332 5.850273 23 O 4.294785 5.850295 5.605626 4.617629 3.456101 11 12 13 14 15 11 H 0.000000 12 H 2.466980 0.000000 13 H 4.688070 4.054797 0.000000 14 H 4.054717 4.687914 2.244126 0.000000 15 C 3.052310 3.863204 5.526743 5.044245 0.000000 16 C 3.541143 3.984013 4.484683 4.133011 1.495386 17 C 3.984163 3.540605 4.132688 4.485118 2.304302 18 C 3.862942 3.051652 5.044101 5.526902 2.273528 19 O 3.326968 3.326948 5.803801 5.803856 1.409858 20 H 3.986852 4.766683 4.486094 3.730498 2.264570 21 H 4.766818 3.986156 3.730179 4.486789 3.379703 22 O 4.608124 3.202668 5.571765 6.405560 3.405733 23 O 3.203812 4.608826 6.405554 5.571931 1.217581 16 17 18 19 20 16 C 0.000000 17 C 1.351923 0.000000 18 C 2.304308 1.495392 0.000000 19 O 2.355581 2.355579 1.409853 0.000000 20 H 1.089935 2.220511 3.379708 3.381164 0.000000 21 H 2.220517 1.089936 2.264569 3.381158 2.768444 22 O 3.505970 2.505231 1.217582 2.243354 4.566276 23 O 2.505226 3.505964 3.405728 2.243353 2.920986 21 22 23 21 H 0.000000 22 O 2.920981 0.000000 23 O 4.566272 4.449690 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073432 0.7902440 0.6172326 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2558309772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.796240180645E-01 A.U. after 12 cycles Convg = 0.3374D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.71D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.96D-03 Max=4.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.53D-04 Max=8.54D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.51D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.42D-06 Max=7.02D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.68D-07 Max=8.26D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.26D-07 Max=1.04D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.53D-08 Max=1.05D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003541862 -0.000222766 0.002351520 2 6 -0.001847696 -0.000013073 0.000878219 3 6 -0.001846265 0.000012732 0.000877158 4 6 -0.003539919 0.000220330 0.002350735 5 6 -0.001007585 0.000045489 0.000207788 6 6 -0.001009143 -0.000046093 0.000208641 7 1 -0.000495253 -0.000000202 0.000351756 8 1 0.000068159 0.000024769 0.000139625 9 1 0.000068472 -0.000024920 0.000139495 10 1 -0.000494961 -0.000000134 0.000351641 11 1 -0.000028730 -0.000005648 -0.000025453 12 1 -0.000029004 0.000005606 -0.000025257 13 1 -0.000172556 -0.000003815 -0.000152878 14 1 -0.000172407 0.000004111 -0.000153119 15 6 0.001791295 0.000001868 -0.000979138 16 6 0.003669491 -0.000029201 -0.003102851 17 6 0.003666648 0.000029912 -0.003099204 18 6 0.001790249 -0.000000697 -0.000977740 19 8 0.000872579 0.000000698 0.000404755 20 1 0.000312197 -0.000006420 -0.000273910 21 1 0.000311511 0.000006426 -0.000273056 22 8 0.000818898 0.000044172 0.000398799 23 8 0.000815883 -0.000043144 0.000402472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669491 RMS 0.001233689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 4.39870 # 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 -1.627108 -1.406687 0.474949 2 6 0 -2.546131 -0.761347 -0.493885 3 6 0 -2.546514 0.760855 -0.493404 4 6 0 -1.627695 1.406051 0.475715 5 6 0 -0.946376 0.723437 1.413028 6 6 0 -0.946090 -0.724294 1.412645 7 1 0 -1.574271 -2.505626 0.416100 8 1 0 -2.315615 -1.134412 -1.529215 9 1 0 -2.316326 1.134695 -1.528527 10 1 0 -1.575293 2.505041 0.417435 11 1 0 -0.328807 1.232785 2.169256 12 1 0 -0.328338 -1.233802 2.168618 13 1 0 -3.586630 -1.123145 -0.257087 14 1 0 -3.587163 1.121978 -0.256232 15 6 0 1.471931 1.137018 -0.302220 16 6 0 0.420440 0.675799 -1.260538 17 6 0 0.420726 -0.675756 -1.260479 18 6 0 1.472337 -1.136450 -0.302033 19 8 0 2.096511 0.000438 0.250727 20 1 0 -0.187377 1.383711 -1.823955 21 1 0 -0.186735 -1.383983 -1.823887 22 8 0 1.876939 -2.224389 0.065498 23 8 0 1.876247 2.225157 0.065034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483140 0.000000 3 C 2.545830 1.522202 0.000000 4 C 2.812738 2.545833 1.483138 0.000000 5 C 2.425039 2.898295 2.489241 1.344884 0.000000 6 C 1.344886 2.489249 2.898283 2.425035 1.447731 7 H 1.101781 2.194332 3.527371 3.912496 3.437290 8 H 2.136550 1.124377 2.172155 3.308615 3.739413 9 H 3.308709 2.172158 1.124376 2.136548 3.270878 10 H 3.912493 3.527367 2.194329 1.101781 2.135616 11 H 3.394565 3.998175 3.497242 2.141311 1.101230 12 H 2.141310 3.497248 3.998165 3.394565 2.187160 13 H 2.110924 1.126769 2.164981 3.281959 3.629061 14 H 3.281857 2.164980 1.126771 2.110915 3.149448 15 C 4.083928 4.448072 4.040538 3.207062 2.993549 16 C 3.397221 3.384330 3.065705 2.782571 3.003067 17 C 2.782012 3.065491 3.384785 3.397693 3.312755 18 C 3.206757 4.040495 4.448320 4.084043 3.500112 19 O 3.986930 4.763285 4.763364 3.986988 3.336589 20 H 3.891542 3.454574 2.779180 2.713576 3.389705 21 H 2.712901 2.779088 3.455296 3.892149 3.936482 22 O 3.621413 4.692222 5.365724 5.062690 4.298444 23 O 5.062787 5.365540 4.692211 3.621768 3.469791 6 7 8 9 10 6 C 0.000000 7 H 2.135616 0.000000 8 H 3.270831 2.492803 0.000000 9 H 3.739503 4.193346 2.269107 0.000000 10 H 3.437287 5.010667 4.193225 2.492739 0.000000 11 H 2.187157 4.312824 4.819721 4.199221 2.498247 12 H 1.101232 2.498240 4.199180 4.819829 4.312828 13 H 3.149530 2.532592 1.798309 2.885839 4.202878 14 H 3.628931 4.202769 2.885934 1.798312 2.532649 15 C 3.500296 4.802518 4.583712 3.981799 3.416865 16 C 3.312639 4.112353 3.291663 2.787883 3.185070 17 C 3.002688 3.184235 2.787498 3.292573 4.113023 18 C 2.993123 3.416457 3.981778 4.584360 4.802722 19 O 3.336572 4.447734 4.891107 4.891361 4.447805 20 H 3.936358 4.697687 3.310167 2.163726 2.864877 21 H 3.389240 2.863718 2.163619 3.311515 4.698524 22 O 3.469090 3.480354 4.616131 5.604269 5.865942 23 O 4.298942 5.865971 5.603573 4.615865 3.480755 11 12 13 14 15 11 H 0.000000 12 H 2.466587 0.000000 13 H 4.695845 4.063589 0.000000 14 H 4.063515 4.695693 2.245122 0.000000 15 C 3.059415 3.868695 5.540705 5.059326 0.000000 16 C 3.554587 3.995793 4.505522 4.155550 1.495570 17 C 3.995924 3.554043 4.155220 4.505945 2.304223 18 C 3.868418 3.058763 5.059185 5.540861 2.273468 19 O 3.328903 3.328896 5.815359 5.815411 1.409845 20 H 3.998564 4.776179 4.504922 3.752973 2.264915 21 H 4.776280 3.997837 3.752624 4.505585 3.379658 22 O 4.609031 3.204314 5.582776 6.415458 3.405629 23 O 3.205435 4.609735 6.415443 5.582926 1.217535 16 17 18 19 20 16 C 0.000000 17 C 1.351555 0.000000 18 C 2.304228 1.495575 0.000000 19 O 2.355684 2.355682 1.409841 0.000000 20 H 1.089963 2.220067 3.379661 3.381404 0.000000 21 H 2.220073 1.089964 2.264913 3.381398 2.767694 22 O 3.505831 2.505402 1.217536 2.243296 4.566161 23 O 2.505399 3.505826 3.405624 2.243294 2.921447 21 22 23 21 H 0.000000 22 O 2.921440 0.000000 23 O 4.566159 4.449546 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047690 0.7848303 0.6145253 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7070465536 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.804069709498E-01 A.U. after 12 cycles Convg = 0.3339D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.87D-03 Max=4.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.40D-04 Max=8.33D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.50D-04 Max=1.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.88D-05 Max=2.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.38D-06 Max=6.87D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.24D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 2 RMS=1.52D-08 Max=1.17D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.82D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003253034 -0.000176421 0.002138861 2 6 -0.001757829 -0.000012595 0.000840043 3 6 -0.001756456 0.000012390 0.000839025 4 6 -0.003251508 0.000174303 0.002138395 5 6 -0.001097171 0.000035547 0.000293628 6 6 -0.001098263 -0.000036210 0.000294127 7 1 -0.000443800 0.000003765 0.000314555 8 1 0.000050278 0.000022128 0.000131805 9 1 0.000050600 -0.000022271 0.000131702 10 1 -0.000443574 -0.000004060 0.000314494 11 1 -0.000046365 -0.000004864 -0.000010513 12 1 -0.000046549 0.000004812 -0.000010396 13 1 -0.000160405 -0.000003766 -0.000129954 14 1 -0.000160255 0.000004046 -0.000130216 15 6 0.001684477 0.000003542 -0.000913528 16 6 0.003448793 -0.000021388 -0.002872330 17 6 0.003446264 0.000022036 -0.002869117 18 6 0.001683532 -0.000002526 -0.000912231 19 8 0.000872261 0.000000618 0.000300036 20 1 0.000307972 -0.000006507 -0.000269636 21 1 0.000307345 0.000006513 -0.000268894 22 8 0.000833251 0.000052185 0.000323571 23 8 0.000830436 -0.000051278 0.000326573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448793 RMS 0.001152404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 4.65748 # 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 -1.639750 -1.407294 0.483161 2 6 0 -2.552998 -0.761332 -0.490539 3 6 0 -2.553376 0.760839 -0.490063 4 6 0 -1.640332 1.406650 0.483926 5 6 0 -0.950909 0.723539 1.414456 6 6 0 -0.950627 -0.724399 1.414075 7 1 0 -1.594437 -2.506866 0.430238 8 1 0 -2.313206 -1.133725 -1.524172 9 1 0 -2.313902 1.134002 -1.523491 10 1 0 -1.595450 2.506267 0.431572 11 1 0 -0.331316 1.232600 2.169216 12 1 0 -0.330855 -1.233620 2.168583 13 1 0 -3.595139 -1.123629 -0.262557 14 1 0 -3.595667 1.122475 -0.261714 15 6 0 1.478516 1.136995 -0.305784 16 6 0 0.433921 0.675640 -1.271812 17 6 0 0.434197 -0.675595 -1.271741 18 6 0 1.478919 -1.136424 -0.305592 19 8 0 2.099189 0.000440 0.251550 20 1 0 -0.173053 1.383322 -1.836484 21 1 0 -0.172438 -1.383594 -1.836382 22 8 0 1.879501 -2.224290 0.066394 23 8 0 1.878800 2.225060 0.065937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483031 0.000000 3 C 2.546110 1.522172 0.000000 4 C 2.813945 2.546113 1.483029 0.000000 5 C 2.425338 2.898368 2.489273 1.344556 0.000000 6 C 1.344558 2.489280 2.898358 2.425334 1.447939 7 H 1.101777 2.193982 3.527664 3.914154 3.437780 8 H 2.134893 1.124532 2.171736 3.307374 3.733741 9 H 3.307464 2.171738 1.124532 2.134890 3.264623 10 H 3.914152 3.527661 2.193980 1.101777 2.135325 11 H 3.394676 3.998242 3.497410 2.141033 1.101228 12 H 2.141032 3.497414 3.998232 3.394676 2.187155 13 H 2.111896 1.126628 2.165237 3.283416 3.635430 14 H 3.283318 2.165236 1.126629 2.111887 3.156491 15 C 4.101150 4.459920 4.053591 3.228556 3.005375 16 C 3.423253 3.405432 3.089067 2.814164 3.022596 17 C 2.813596 3.088845 3.405871 3.423709 3.330428 18 C 3.228250 4.053548 4.460161 4.101255 3.510284 19 O 4.001878 4.772195 4.772270 4.001931 3.343400 20 H 3.914013 3.474946 2.804688 2.745498 3.407197 21 H 2.744785 2.804562 3.475634 3.914588 3.951452 22 O 3.636799 4.700794 5.373177 5.074178 4.303277 23 O 5.074276 5.372992 4.700773 3.637142 3.475677 6 7 8 9 10 6 C 0.000000 7 H 2.135325 0.000000 8 H 3.264578 2.494367 0.000000 9 H 3.733828 4.194116 2.267727 0.000000 10 H 3.437778 5.013134 4.194002 2.494305 0.000000 11 H 2.187152 4.313135 4.813367 4.192429 2.497933 12 H 1.101229 2.497927 4.192390 4.813473 4.313138 13 H 3.156568 2.529055 1.798645 2.885900 4.201990 14 H 3.635306 4.201885 2.885991 1.798648 2.529109 15 C 3.510476 4.823120 4.584517 3.983121 3.444977 16 C 3.330327 4.139994 3.299121 2.797136 3.220413 17 C 3.022206 3.219572 2.796754 3.300011 4.140651 18 C 3.004948 3.444571 3.983109 4.585150 4.823314 19 O 3.343387 4.467817 4.889658 4.889899 4.467879 20 H 3.951360 4.721433 3.318632 2.177926 2.903153 21 H 3.406697 2.901962 2.177796 3.319948 4.722244 22 O 3.474988 3.504350 4.614978 5.602721 5.881055 23 O 4.303771 5.881090 5.602036 4.614699 3.504737 11 12 13 14 15 11 H 0.000000 12 H 2.466220 0.000000 13 H 4.702965 4.071620 0.000000 14 H 4.071552 4.702820 2.246104 0.000000 15 C 3.067615 3.875065 5.554661 5.074395 0.000000 16 C 3.568819 4.008301 4.526509 4.178222 1.495740 17 C 4.008417 3.568266 4.177886 4.526921 2.304161 18 C 3.874778 3.066964 5.074256 5.554815 2.273419 19 O 3.332119 3.332122 5.826938 5.826988 1.409828 20 H 4.011658 4.786841 4.524679 3.776536 2.265259 21 H 4.786912 4.010901 3.776160 4.525312 3.379608 22 O 4.610820 3.207226 5.593866 6.425414 3.405517 23 O 3.208329 4.611525 6.425390 5.594000 1.217493 16 17 18 19 20 16 C 0.000000 17 C 1.351235 0.000000 18 C 2.304165 1.495744 0.000000 19 O 2.355768 2.355767 1.409823 0.000000 20 H 1.089994 2.219646 3.379610 3.381617 0.000000 21 H 2.219652 1.089995 2.265257 3.381612 2.766916 22 O 3.505722 2.505586 1.217494 2.243205 4.566047 23 O 2.505584 3.505718 3.405512 2.243203 2.921957 21 22 23 21 H 0.000000 22 O 2.921948 0.000000 23 O 4.566046 4.449350 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021904 0.7793418 0.6117738 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1513735318 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.811389667157E-01 A.U. after 12 cycles Convg = 0.3352D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.70D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.79D-03 Max=4.49D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.28D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.49D-04 Max=1.86D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.87D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.32D-06 Max=6.71D-05 LinEq1: Iter= 7 NonCon= 52 RMS=9.30D-07 Max=7.67D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.23D-07 Max=9.76D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.51D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997253 -0.000139205 0.001954394 2 6 -0.001667342 -0.000011893 0.000801405 3 6 -0.001666027 0.000011785 0.000800433 4 6 -0.002996054 0.000137344 0.001954165 5 6 -0.001173696 0.000027290 0.000377998 6 6 -0.001174429 -0.000028011 0.000378226 7 1 -0.000398670 0.000006110 0.000281839 8 1 0.000035751 0.000019746 0.000124127 9 1 0.000036073 -0.000019883 0.000124046 10 1 -0.000398495 -0.000006374 0.000281818 11 1 -0.000061782 -0.000004173 0.000003603 12 1 -0.000061897 0.000004112 0.000003658 13 1 -0.000149354 -0.000003637 -0.000110780 14 1 -0.000149204 0.000003900 -0.000111055 15 6 0.001589848 0.000004378 -0.000859540 16 6 0.003253490 -0.000015229 -0.002674021 17 6 0.003251271 0.000015835 -0.002671233 18 6 0.001589007 -0.000003483 -0.000858373 19 8 0.000862068 0.000000555 0.000218203 20 1 0.000302786 -0.000006540 -0.000263368 21 1 0.000302223 0.000006547 -0.000262737 22 8 0.000837126 0.000056021 0.000252390 23 8 0.000834561 -0.000055196 0.000254800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253490 RMS 0.001081614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 4.91625 # 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 -1.652164 -1.407801 0.491176 2 6 0 -2.559929 -0.761320 -0.487146 3 6 0 -2.560301 0.760826 -0.486673 4 6 0 -1.652741 1.407149 0.491941 5 6 0 -0.956048 0.723621 1.416318 6 6 0 -0.955768 -0.724485 1.415937 7 1 0 -1.613753 -2.507879 0.443755 8 1 0 -2.311320 -1.133080 -1.519083 9 1 0 -2.311999 1.133352 -1.518408 10 1 0 -1.614759 2.507267 0.445089 11 1 0 -0.334753 1.232429 2.169842 12 1 0 -0.334297 -1.233451 2.169210 13 1 0 -3.603546 -1.124100 -0.267515 14 1 0 -3.604069 1.122959 -0.266685 15 6 0 1.485147 1.136977 -0.309364 16 6 0 0.447482 0.675501 -1.283016 17 6 0 0.447749 -0.675454 -1.282934 18 6 0 1.485547 -1.136402 -0.309168 19 8 0 2.101994 0.000442 0.252192 20 1 0 -0.158099 1.382937 -1.849550 21 1 0 -0.157511 -1.383206 -1.849416 22 8 0 1.882226 -2.224174 0.067124 23 8 0 1.881518 2.224947 0.066674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482933 0.000000 3 C 2.546340 1.522146 0.000000 4 C 2.814950 2.546343 1.482931 0.000000 5 C 2.425577 2.898389 2.489254 1.344271 0.000000 6 C 1.344273 2.489260 2.898379 2.425573 1.448107 7 H 1.101770 2.193694 3.527901 3.915519 3.438176 8 H 2.133331 1.124681 2.171346 3.306163 3.728362 9 H 3.306247 2.171348 1.124680 2.133329 3.258696 10 H 3.915518 3.527899 2.193692 1.101770 2.135082 11 H 3.394746 3.998253 3.497506 2.140788 1.101222 12 H 2.140787 3.497510 3.998244 3.394746 2.187134 13 H 2.112816 1.126492 2.165489 3.284759 3.641239 14 H 3.284666 2.165489 1.126494 2.112808 3.162908 15 C 4.118189 4.471888 4.066765 3.249835 3.017992 16 C 3.449119 3.426716 3.112587 2.845474 3.042797 17 C 2.844896 3.112359 3.427141 3.449562 3.348734 18 C 3.249529 4.066723 4.472121 4.118287 3.521132 19 O 4.016710 4.781257 4.781328 4.016758 3.351088 20 H 3.936933 3.496107 2.831082 2.777971 3.425976 21 H 2.777223 2.830925 3.496762 3.937481 3.967543 22 O 3.652150 4.709553 5.380795 5.085565 4.308784 23 O 5.085663 5.380609 4.709521 3.652483 3.482426 6 7 8 9 10 6 C 0.000000 7 H 2.135083 0.000000 8 H 3.258653 2.495878 0.000000 9 H 3.728445 4.194782 2.266432 0.000000 10 H 3.438174 5.015146 4.194675 2.495819 0.000000 11 H 2.187131 4.313365 4.807351 4.185990 2.497679 12 H 1.101224 2.497673 4.185954 4.807452 4.313369 13 H 3.162979 2.525871 1.798987 2.885987 4.201180 14 H 3.641122 4.201080 2.886073 1.798990 2.525922 15 C 3.521331 4.843072 4.585819 3.984987 3.472221 16 C 3.348645 4.167054 3.307217 2.807093 3.254927 17 C 3.042395 3.254078 2.806715 3.308087 4.167699 18 C 3.017562 3.471815 3.984985 4.586437 4.843256 19 O 3.351078 4.487220 4.888724 4.888951 4.487275 20 H 3.967481 4.745168 3.328048 2.193452 2.941317 21 H 3.425443 2.940095 2.193303 3.329332 4.745957 22 O 3.481748 3.527635 4.614365 5.601643 5.895616 23 O 4.309275 5.895655 5.600969 4.614071 3.528010 11 12 13 14 15 11 H 0.000000 12 H 2.465880 0.000000 13 H 4.709453 4.078919 0.000000 14 H 4.078857 4.709317 2.247060 0.000000 15 C 3.076949 3.882350 5.568575 5.089415 0.000000 16 C 3.583893 4.021585 4.547597 4.200978 1.495896 17 C 4.021690 3.583330 4.200638 4.547998 2.304113 18 C 3.882054 3.076298 5.089279 5.568726 2.273379 19 O 3.336601 3.336609 5.838482 5.838530 1.409807 20 H 4.026087 4.798642 4.545237 3.801021 2.265596 21 H 4.798687 4.025300 3.800619 4.545841 3.379557 22 O 4.613515 3.211428 5.604983 6.435383 3.405399 23 O 3.212517 4.614218 6.435350 5.605102 1.217454 16 17 18 19 20 16 C 0.000000 17 C 1.350955 0.000000 18 C 2.304117 1.495900 0.000000 19 O 2.355839 2.355838 1.409803 0.000000 20 H 1.090025 2.219251 3.379559 3.381809 0.000000 21 H 2.219257 1.090025 2.265594 3.381804 2.766143 22 O 3.505636 2.505775 1.217455 2.243092 4.565940 23 O 2.505774 3.505632 3.405395 2.243090 2.922488 21 22 23 21 H 0.000000 22 O 2.922477 0.000000 23 O 4.565940 4.449121 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995948 0.7737968 0.6089879 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5897766863 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.818264298959E-01 A.U. after 12 cycles Convg = 0.3385D-08 -V/T = 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.95D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.72D-03 Max=4.34D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.17D-04 Max=8.22D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.48D-04 Max=1.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.85D-05 Max=3.05D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.26D-06 Max=6.55D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.14D-07 Max=7.47D-06 LinEq1: Iter= 8 NonCon= 19 RMS=1.22D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.49D-08 Max=1.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002769211 -0.000109386 0.001793043 2 6 -0.001577409 -0.000011068 0.000762776 3 6 -0.001576151 0.000011022 0.000761854 4 6 -0.002768266 0.000107731 0.001792982 5 6 -0.001238074 0.000020403 0.000458797 6 6 -0.001238541 -0.000021179 0.000458824 7 1 -0.000358924 0.000007291 0.000252940 8 1 0.000023942 0.000017579 0.000116656 9 1 0.000024259 -0.000017709 0.000116593 10 1 -0.000358790 -0.000007527 0.000252947 11 1 -0.000075234 -0.000003564 0.000016786 12 1 -0.000075298 0.000003494 0.000016796 13 1 -0.000139225 -0.000003436 -0.000094650 14 1 -0.000139076 0.000003683 -0.000094928 15 6 0.001504990 0.000004652 -0.000814452 16 6 0.003078813 -0.000010373 -0.002501364 17 6 0.003076896 0.000010955 -0.002498982 18 6 0.001504253 -0.000003849 -0.000813424 19 8 0.000843685 0.000000503 0.000154426 20 1 0.000296714 -0.000006556 -0.000255612 21 1 0.000296219 0.000006565 -0.000255086 22 8 0.000833357 0.000056884 0.000185591 23 8 0.000831072 -0.000056113 0.000187487 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078813 RMS 0.001019351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 5.17503 # 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 -1.664335 -1.408219 0.499001 2 6 0 -2.566880 -0.761309 -0.483725 3 6 0 -2.567246 0.760815 -0.483257 4 6 0 -1.664908 1.407560 0.499766 5 6 0 -0.961775 0.723687 1.418634 6 6 0 -0.961497 -0.724554 1.418253 7 1 0 -1.632220 -2.508696 0.456648 8 1 0 -2.309908 -1.132478 -1.513979 9 1 0 -2.310570 1.132745 -1.513309 10 1 0 -1.633221 2.508072 0.457985 11 1 0 -0.339107 1.232270 2.171164 12 1 0 -0.338653 -1.233296 2.170532 13 1 0 -3.611830 -1.124553 -0.272000 14 1 0 -3.612346 1.123425 -0.271184 15 6 0 1.491817 1.136960 -0.312971 16 6 0 0.461108 0.675380 -1.294154 17 6 0 0.461367 -0.675330 -1.294062 18 6 0 1.492214 -1.136383 -0.312770 19 8 0 2.104892 0.000443 0.252681 20 1 0 -0.142603 1.382566 -1.863048 21 1 0 -0.142039 -1.382833 -1.862886 22 8 0 1.885091 -2.224048 0.067677 23 8 0 1.884376 2.224824 0.067233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482845 0.000000 3 C 2.546524 1.522125 0.000000 4 C 2.815779 2.546527 1.482844 0.000000 5 C 2.425765 2.898369 2.489197 1.344023 0.000000 6 C 1.344025 2.489202 2.898360 2.425762 1.448242 7 H 1.101760 2.193456 3.528087 3.916630 3.438490 8 H 2.131873 1.124821 2.170984 3.304994 3.723309 9 H 3.305073 2.170985 1.124821 2.131870 3.253131 10 H 3.916629 3.528086 2.193455 1.101760 2.134880 11 H 3.394781 3.998220 3.497545 2.140572 1.101215 12 H 2.140572 3.497549 3.998212 3.394781 2.187102 13 H 2.113680 1.126363 2.165733 3.285989 3.646508 14 H 3.285902 2.165733 1.126364 2.113672 3.168722 15 C 4.135037 4.483928 4.080010 3.270884 3.031396 16 C 3.474809 3.448127 3.136205 2.876488 3.063682 17 C 2.875902 3.135972 3.448538 3.475241 3.367685 18 C 3.270576 4.079969 4.484155 4.135128 3.532659 19 O 4.031386 4.790409 4.790474 4.031430 3.359609 20 H 3.960229 3.517932 2.858197 2.810858 3.445953 21 H 2.810078 2.858011 3.518556 3.960751 3.984691 22 O 3.667430 4.718442 5.388529 5.096840 4.314959 23 O 5.096938 5.388342 4.718400 3.667755 3.490024 6 7 8 9 10 6 C 0.000000 7 H 2.134880 0.000000 8 H 3.253090 2.497320 0.000000 9 H 3.723387 4.195352 2.265223 0.000000 10 H 3.438488 5.016768 4.195253 2.497263 0.000000 11 H 2.187100 4.313529 4.801705 4.179942 2.497475 12 H 1.101216 2.497470 4.179908 4.801801 4.313532 13 H 3.168788 2.523020 1.799326 2.886091 4.200444 14 H 3.646399 4.200350 2.886171 1.799328 2.523068 15 C 3.532863 4.862380 4.587580 3.987353 3.498597 16 C 3.367607 4.193528 3.315902 2.817696 3.288611 17 C 3.063269 3.287754 2.817324 3.316752 4.194164 18 C 3.030963 3.498191 3.987362 4.588181 4.862556 19 O 3.359601 4.505929 4.888257 4.888470 4.505978 20 H 3.984655 4.768843 3.338339 2.210160 2.979244 21 H 3.445390 2.977993 2.209994 3.339591 4.769613 22 O 3.489355 3.550183 4.614236 5.600995 5.909637 23 O 4.315447 5.909679 5.600333 4.613927 3.550549 11 12 13 14 15 11 H 0.000000 12 H 2.465566 0.000000 13 H 4.715334 4.085519 0.000000 14 H 4.085463 4.715207 2.247978 0.000000 15 C 3.087441 3.890569 5.582413 5.104353 0.000000 16 C 3.599847 4.035680 4.568740 4.223771 1.496041 17 C 4.035776 3.599273 4.223428 4.569130 2.304076 18 C 3.890267 3.086787 5.104220 5.582562 2.273343 19 O 3.342321 3.342331 5.849941 5.849986 1.409785 20 H 4.041790 4.811542 4.566466 3.826265 2.265920 21 H 4.811565 4.040974 3.825843 4.567043 3.379509 22 O 4.617125 3.216928 5.616084 6.445325 3.405280 23 O 3.218006 4.617826 6.445284 5.616187 1.217417 16 17 18 19 20 16 C 0.000000 17 C 1.350711 0.000000 18 C 2.304079 1.496045 0.000000 19 O 2.355900 2.355898 1.409781 0.000000 20 H 1.090054 2.218887 3.379511 3.381983 0.000000 21 H 2.218893 1.090055 2.265917 3.381978 2.765399 22 O 3.505566 2.505962 1.217418 2.242967 4.565841 23 O 2.505961 3.505563 3.405276 2.242964 2.923017 21 22 23 21 H 0.000000 22 O 2.923007 0.000000 23 O 4.565842 4.448872 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969732 0.7682123 0.6061764 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0232621731 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.824745848072E-01 A.U. after 12 cycles Convg = 0.3287D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.66D-03 Max=4.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=9.06D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.84D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.20D-06 Max=6.40D-05 LinEq1: Iter= 7 NonCon= 50 RMS=9.01D-07 Max=7.27D-06 LinEq1: Iter= 8 NonCon= 17 RMS=1.21D-07 Max=9.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.48D-08 Max=1.44D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002564616 -0.000085581 0.001650752 2 6 -0.001488998 -0.000010193 0.000724517 3 6 -0.001487801 0.000010186 0.000723648 4 6 -0.002563861 0.000084091 0.001650804 5 6 -0.001291250 0.000014677 0.000534355 6 6 -0.001291523 -0.000015505 0.000534245 7 1 -0.000323769 0.000007650 0.000227299 8 1 0.000014345 0.000015596 0.000109440 9 1 0.000014652 -0.000015721 0.000109391 10 1 -0.000323665 -0.000007862 0.000227324 11 1 -0.000086922 -0.000003033 0.000028942 12 1 -0.000086949 0.000002955 0.000028920 13 1 -0.000129890 -0.000003177 -0.000081005 14 1 -0.000129743 0.000003406 -0.000081279 15 6 0.001428011 0.000004557 -0.000776091 16 6 0.002920760 -0.000006558 -0.002348954 17 6 0.002919134 0.000007127 -0.002346957 18 6 0.001427378 -0.000003824 -0.000775202 19 8 0.000818924 0.000000466 0.000104692 20 1 0.000289836 -0.000006562 -0.000246783 21 1 0.000289408 0.000006574 -0.000246352 22 8 0.000824264 0.000055726 0.000123416 23 8 0.000822275 -0.000054996 0.000124881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920760 RMS 0.000964023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 5.43381 # 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 -1.676254 -1.408560 0.506638 2 6 0 -2.573814 -0.761300 -0.480295 3 6 0 -2.574174 0.760806 -0.479831 4 6 0 -1.676824 1.407894 0.507404 5 6 0 -0.968071 0.723739 1.421415 6 6 0 -0.967794 -0.724610 1.421034 7 1 0 -1.649849 -2.509345 0.468922 8 1 0 -2.308927 -1.131922 -1.508883 9 1 0 -2.309571 1.132183 -1.508219 10 1 0 -1.650844 2.508710 0.470261 11 1 0 -0.344358 1.232123 2.173199 12 1 0 -0.343905 -1.233154 2.172565 13 1 0 -3.619968 -1.124982 -0.276050 14 1 0 -3.620479 1.123867 -0.275249 15 6 0 1.498519 1.136946 -0.316610 16 6 0 0.474785 0.675274 -1.305228 17 6 0 0.475037 -0.675222 -1.305127 18 6 0 1.498913 -1.136365 -0.316405 19 8 0 2.107857 0.000445 0.253038 20 1 0 -0.126650 1.382218 -1.876881 21 1 0 -0.126107 -1.382483 -1.876694 22 8 0 1.888079 -2.223919 0.068044 23 8 0 1.887357 2.224698 0.067605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482767 0.000000 3 C 2.546670 1.522105 0.000000 4 C 2.816454 2.546673 1.482765 0.000000 5 C 2.425909 2.898319 2.489112 1.343807 0.000000 6 C 1.343809 2.489116 2.898310 2.425906 1.448349 7 H 1.101748 2.193260 3.528228 3.917521 3.438734 8 H 2.130523 1.124953 2.170650 3.303881 3.718604 9 H 3.303954 2.170651 1.124952 2.130521 3.247954 10 H 3.917520 3.528228 2.193258 1.101748 2.134712 11 H 3.394787 3.998155 3.497540 2.140382 1.101205 12 H 2.140381 3.497543 3.998147 3.394786 2.187062 13 H 2.114484 1.126241 2.165966 3.287107 3.651262 14 H 3.287027 2.165966 1.126242 2.114477 3.173963 15 C 4.151688 4.496000 4.093281 3.291688 3.045576 16 C 3.500313 3.469613 3.159865 2.907196 3.085249 17 C 2.906602 3.159628 3.470011 3.500735 3.387282 18 C 3.291379 4.093242 4.496221 4.151773 3.544857 19 O 4.045875 4.799591 4.799652 4.045915 3.368916 20 H 3.983827 3.540301 2.885875 2.844031 3.467036 21 H 2.843222 2.885666 3.540896 3.984326 4.002824 22 O 3.682613 4.727411 5.396336 5.107997 4.321792 23 O 5.108095 5.396148 4.727359 3.682930 3.498449 6 7 8 9 10 6 C 0.000000 7 H 2.134712 0.000000 8 H 3.247915 2.498678 0.000000 9 H 3.718678 4.195837 2.264105 0.000000 10 H 3.438732 5.018055 4.195746 2.498626 0.000000 11 H 2.187060 4.313635 4.796454 4.174313 2.497314 12 H 1.101206 2.497308 4.174281 4.796544 4.313638 13 H 3.174022 2.520479 1.799654 2.886204 4.199779 14 H 3.651162 4.199691 2.886279 1.799657 2.520523 15 C 3.545066 4.881057 4.589762 3.990175 3.524115 16 C 3.387213 4.219417 3.325129 2.828889 3.321468 17 C 3.084826 3.320602 2.828524 3.325959 4.220046 18 C 3.045140 3.523707 3.990196 4.590346 4.881227 19 O 3.368909 4.523937 4.888210 4.888408 4.523982 20 H 4.002810 4.792409 3.349425 2.227908 3.016824 21 H 3.466445 3.015547 2.227727 3.350647 4.793162 22 O 3.497787 3.571988 4.614543 5.600739 5.923134 23 O 4.322276 5.923178 5.600090 4.614219 3.572347 11 12 13 14 15 11 H 0.000000 12 H 2.465278 0.000000 13 H 4.720634 4.091455 0.000000 14 H 4.091404 4.720517 2.248850 0.000000 15 C 3.099097 3.899730 5.596148 5.119182 0.000000 16 C 3.616701 4.050604 4.589895 4.246561 1.496174 17 C 4.050694 3.616116 4.246216 4.590275 2.304047 18 C 3.899424 3.098437 5.119052 5.596295 2.273311 19 O 3.349240 3.349252 5.861271 5.861314 1.409761 20 H 4.058703 4.825493 4.588244 3.852118 2.266225 21 H 4.825498 4.057861 3.851679 4.588797 3.379466 22 O 4.621653 3.223720 5.627134 6.455209 3.405161 23 O 3.224792 4.622351 6.455159 5.627223 1.217383 16 17 18 19 20 16 C 0.000000 17 C 1.350496 0.000000 18 C 2.304050 1.496177 0.000000 19 O 2.355952 2.355951 1.409758 0.000000 20 H 1.090083 2.218555 3.379468 3.382140 0.000000 21 H 2.218560 1.090083 2.266223 3.382136 2.764701 22 O 3.505509 2.506142 1.217383 2.242837 4.565751 23 O 2.506141 3.505506 3.405158 2.242835 2.923529 21 22 23 21 H 0.000000 22 O 2.923519 0.000000 23 O 4.565752 4.448616 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1943200 0.7626038 0.6033466 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4528411710 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.830876914623E-01 A.U. after 12 cycles Convg = 0.3167D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.60D-03 Max=4.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.95D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.46D-04 Max=1.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.82D-05 Max=3.06D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.14D-06 Max=6.25D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=9.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.46D-08 Max=1.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.66D-09 Max=1.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002380070 -0.000066656 0.001524367 2 6 -0.001402878 -0.000009318 0.000686898 3 6 -0.001401745 0.000009329 0.000686081 4 6 -0.002379458 0.000065302 0.001524485 5 6 -0.001334119 0.000009964 0.000603434 6 6 -0.001334261 -0.000010835 0.000603237 7 1 -0.000292564 0.000007449 0.000204466 8 1 0.000006568 0.000013780 0.000102510 9 1 0.000006861 -0.000013899 0.000102472 10 1 -0.000292483 -0.000007641 0.000204503 11 1 -0.000097015 -0.000002577 0.000039975 12 1 -0.000097017 0.000002492 0.000039933 13 1 -0.000121252 -0.000002872 -0.000069418 14 1 -0.000121110 0.000003084 -0.000069682 15 6 0.001357465 0.000004241 -0.000742747 16 6 0.002776080 -0.000003587 -0.002212467 17 6 0.002774719 0.000004152 -0.002210819 18 6 0.001356928 -0.000003564 -0.000741994 19 8 0.000789562 0.000000432 0.000065743 20 1 0.000282252 -0.000006553 -0.000237222 21 1 0.000281889 0.000006568 -0.000236877 22 8 0.000811675 0.000053279 0.000066010 23 8 0.000809974 -0.000052573 0.000067113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776080 RMS 0.000914361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 5.69259 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687917 -1.408835 0.514095 2 6 0 -2.580699 -0.761291 -0.476871 3 6 0 -2.581054 0.760797 -0.476411 4 6 0 -1.688484 1.408163 0.514861 5 6 0 -0.974912 0.723778 1.424666 6 6 0 -0.974635 -0.724654 1.424283 7 1 0 -1.666655 -2.509854 0.480586 8 1 0 -2.308332 -1.131410 -1.503820 9 1 0 -2.308959 1.131666 -1.503160 10 1 0 -1.667647 2.509208 0.481928 11 1 0 -0.350480 1.231988 2.175953 12 1 0 -0.350027 -1.233025 2.175316 13 1 0 -3.627946 -1.125384 -0.279703 14 1 0 -3.628452 1.124281 -0.278916 15 6 0 1.505243 1.136932 -0.320286 16 6 0 0.488498 0.675181 -1.316235 17 6 0 0.488744 -0.675126 -1.316127 18 6 0 1.505635 -1.136349 -0.320077 19 8 0 2.110865 0.000446 0.253283 20 1 0 -0.110319 1.381897 -1.890959 21 1 0 -0.109794 -1.382160 -1.890752 22 8 0 1.891174 -2.223790 0.068221 23 8 0 1.890446 2.224572 0.067786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482696 0.000000 3 C 2.546782 1.522088 0.000000 4 C 2.816998 2.546785 1.482695 0.000000 5 C 2.426016 2.898246 2.489007 1.343618 0.000000 6 C 1.343620 2.489010 2.898238 2.426012 1.448432 7 H 1.101734 2.193097 3.528332 3.918228 3.438921 8 H 2.129286 1.125075 2.170344 3.302835 3.714264 9 H 3.302901 2.170345 1.125075 2.129284 3.243180 10 H 3.918227 3.528332 2.193095 1.101734 2.134571 11 H 3.394769 3.998064 3.497501 2.140214 1.101193 12 H 2.140214 3.497504 3.998058 3.394768 2.187016 13 H 2.115225 1.126128 2.166185 3.288116 3.655525 14 H 3.288042 2.166185 1.126129 2.115218 3.178658 15 C 4.168140 4.508070 4.106541 3.312239 3.060510 16 C 3.525622 3.491125 3.183518 2.937589 3.107486 17 C 2.936987 3.183278 3.491512 3.526036 3.407516 18 C 3.311927 4.106505 4.508285 4.168220 3.557712 19 O 4.060152 4.808757 4.808814 4.060189 3.378959 20 H 4.007654 3.563100 2.913974 2.877372 3.489127 21 H 2.876538 2.913744 3.563671 4.008133 4.021864 22 O 3.697681 4.736420 5.404184 5.119035 4.329266 23 O 5.119133 5.403996 4.736360 3.697991 3.507675 6 7 8 9 10 6 C 0.000000 7 H 2.134572 0.000000 8 H 3.243144 2.499944 0.000000 9 H 3.714333 4.196245 2.263077 0.000000 10 H 3.438919 5.019062 4.196162 2.499895 0.000000 11 H 2.187013 4.313696 4.791614 4.169121 2.497186 12 H 1.101194 2.497181 4.169091 4.791698 4.313698 13 H 3.178712 2.518225 1.799967 2.886322 4.199180 14 H 3.655433 4.199099 2.886391 1.799969 2.518266 15 C 3.557924 4.899121 4.592329 3.993414 3.548791 16 C 3.407453 4.244726 3.334849 2.840613 3.353506 17 C 3.107053 3.352633 2.840257 3.335659 4.245351 18 C 3.060070 3.548380 3.993446 4.592897 4.899287 19 O 3.378953 4.541248 4.888538 4.888721 4.541290 20 H 4.021869 4.815822 3.361228 2.246558 3.053963 21 H 3.488512 3.052663 2.246366 3.362421 4.816560 22 O 3.507018 3.593053 4.615241 5.600842 5.936129 23 O 4.329747 5.936175 5.600205 4.614901 3.593405 11 12 13 14 15 11 H 0.000000 12 H 2.465014 0.000000 13 H 4.725382 4.096762 0.000000 14 H 4.096716 4.725275 2.249666 0.000000 15 C 3.111905 3.909828 5.609756 5.133878 0.000000 16 C 3.634460 4.066362 4.611025 4.269309 1.496295 17 C 4.066448 3.633863 4.268963 4.611396 2.304023 18 C 3.909521 3.111240 5.133752 5.609901 2.273281 19 O 3.357316 3.357327 5.872437 5.872478 1.409737 20 H 4.076754 4.840441 4.610457 3.878442 2.266509 21 H 4.840432 4.075887 3.877990 4.610988 3.379428 22 O 4.627089 3.231786 5.638106 6.465010 3.405045 23 O 3.232854 4.627783 6.464953 5.638181 1.217350 16 17 18 19 20 16 C 0.000000 17 C 1.350307 0.000000 18 C 2.304027 1.496298 0.000000 19 O 2.355998 2.355997 1.409734 0.000000 20 H 1.090109 2.218254 3.379429 3.382283 0.000000 21 H 2.218259 1.090109 2.266507 3.382279 2.764057 22 O 3.505460 2.506310 1.217351 2.242708 4.565670 23 O 2.506309 3.505457 3.405041 2.242706 2.924012 21 22 23 21 H 0.000000 22 O 2.924002 0.000000 23 O 4.565670 4.448362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916325 0.7569852 0.6005049 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8795038846 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.836692451197E-01 A.U. after 12 cycles Convg = 0.3057D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.55D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.85D-04 Max=8.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.80D-05 Max=3.04D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.08D-06 Max=6.12D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.79D-07 Max=8.69D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.20D-07 Max=8.90D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.61D-09 Max=1.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002212944 -0.000051676 0.001411448 2 6 -0.001319639 -0.000008475 0.000650116 3 6 -0.001318573 0.000008491 0.000649355 4 6 -0.002212435 0.000050436 0.001411598 5 6 -0.001367511 0.000006154 0.000665146 6 6 -0.001367567 -0.000007062 0.000664900 7 1 -0.000264795 0.000006893 0.000184096 8 1 0.000000310 0.000012122 0.000095901 9 1 0.000000586 -0.000012235 0.000095872 10 1 -0.000264731 -0.000007066 0.000184138 11 1 -0.000105640 -0.000002194 0.000049836 12 1 -0.000105625 0.000002102 0.000049782 13 1 -0.000113237 -0.000002537 -0.000059566 14 1 -0.000113100 0.000002732 -0.000059818 15 6 0.001292265 0.000003763 -0.000713111 16 6 0.002642203 -0.000001280 -0.002088516 17 6 0.002641089 0.000001847 -0.002087183 18 6 0.001291819 -0.000003127 -0.000712486 19 8 0.000757199 0.000000405 0.000034987 20 1 0.000274068 -0.000006518 -0.000227212 21 1 0.000273767 0.000006538 -0.000226941 22 8 0.000796958 0.000050034 0.000013425 23 8 0.000795534 -0.000049347 0.000014234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642203 RMS 0.000869359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 5.95137 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699323 -1.409054 0.521377 2 6 0 -2.587512 -0.761283 -0.473467 3 6 0 -2.587861 0.760789 -0.473010 4 6 0 -1.699887 1.408376 0.522144 5 6 0 -0.982272 0.723808 1.428380 6 6 0 -0.981996 -0.724689 1.427997 7 1 0 -1.682667 -2.510247 0.491654 8 1 0 -2.308083 -1.130945 -1.498805 9 1 0 -2.308692 1.131195 -1.498150 10 1 0 -1.683655 2.509591 0.492999 11 1 0 -0.357442 1.231865 2.179420 12 1 0 -0.356987 -1.232908 2.178779 13 1 0 -3.635754 -1.125755 -0.282995 14 1 0 -3.636254 1.124665 -0.282223 15 6 0 1.511985 1.136919 -0.324001 16 6 0 0.502231 0.675099 -1.327172 17 6 0 0.502471 -0.675041 -1.327057 18 6 0 1.512374 -1.136333 -0.323790 19 8 0 2.113894 0.000448 0.253431 20 1 0 -0.093684 1.381607 -1.905204 21 1 0 -0.093176 -1.381866 -1.904979 22 8 0 1.894366 -2.223665 0.068205 23 8 0 1.893634 2.224450 0.067773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482633 0.000000 3 C 2.546866 1.522072 0.000000 4 C 2.817431 2.546869 1.482632 0.000000 5 C 2.426091 2.898157 2.488889 1.343454 0.000000 6 C 1.343456 2.488892 2.898150 2.426088 1.448497 7 H 1.101719 2.192960 3.528403 3.918780 3.439058 8 H 2.128161 1.125188 2.170066 3.301862 3.710296 9 H 3.301922 2.170067 1.125188 2.128159 3.238817 10 H 3.918779 3.528403 2.192959 1.101720 2.134455 11 H 3.394732 3.997957 3.497437 2.140065 1.101179 12 H 2.140065 3.497440 3.997951 3.394732 2.186965 13 H 2.115901 1.126025 2.166388 3.289020 3.659325 14 H 3.288953 2.166388 1.126025 2.115896 3.182840 15 C 4.184393 4.520109 4.119759 3.332532 3.076170 16 C 3.550727 3.512622 3.207117 2.967657 3.130366 17 C 2.967049 3.206875 3.512998 3.551134 3.428364 18 C 3.332218 4.119724 4.520317 4.184468 3.571202 19 O 4.074201 4.817866 4.817918 4.074235 3.389690 20 H 4.031645 3.586227 2.942365 2.910777 3.512132 21 H 2.909922 2.942118 3.586775 4.032108 4.041737 22 O 3.712621 4.745440 5.412046 5.129955 4.337363 23 O 5.130053 5.411858 4.745371 3.712926 3.517672 6 7 8 9 10 6 C 0.000000 7 H 2.134455 0.000000 8 H 3.238784 2.501109 0.000000 9 H 3.710359 4.196585 2.262140 0.000000 10 H 3.439056 5.019838 4.196510 2.501064 0.000000 11 H 2.186963 4.313720 4.787192 4.164377 2.497087 12 H 1.101180 2.497082 4.164349 4.787269 4.313722 13 H 3.182889 2.516236 1.800259 2.886438 4.198642 14 H 3.659241 4.198568 2.886501 1.800262 2.516273 15 C 3.571417 4.916596 4.595246 3.997027 3.572651 16 C 3.428307 4.269466 3.345013 2.852813 3.384742 17 C 3.129924 3.383862 2.852465 3.345803 4.270086 18 C 3.075725 3.572237 3.997072 4.595797 4.916758 19 O 3.389684 4.557874 4.889198 4.889365 4.557913 20 H 4.041757 4.839041 3.373668 2.265978 3.090588 21 H 3.511496 3.089268 2.265778 3.374833 4.839768 22 O 3.517019 3.613393 4.616290 5.601272 5.948647 23 O 4.337842 5.948694 5.600648 4.615936 3.613740 11 12 13 14 15 11 H 0.000000 12 H 2.464773 0.000000 13 H 4.729608 4.101479 0.000000 14 H 4.101437 4.729511 2.250421 0.000000 15 C 3.125842 3.920847 5.623219 5.148423 0.000000 16 C 3.653110 4.082945 4.632095 4.291979 1.496406 17 C 4.083028 3.652502 4.291634 4.632458 2.304004 18 C 3.920539 3.125170 5.148301 5.623363 2.273252 19 O 3.366499 3.366509 5.883412 5.883450 1.409713 20 H 4.095869 4.856329 4.633000 3.905110 2.266770 21 H 4.856309 4.094980 3.904649 4.633512 3.379394 22 O 4.633417 3.241098 5.648980 6.474710 3.404933 23 O 3.242163 4.634108 6.474646 5.649042 1.217319 16 17 18 19 20 16 C 0.000000 17 C 1.350140 0.000000 18 C 2.304008 1.496409 0.000000 19 O 2.356039 2.356037 1.409709 0.000000 20 H 1.090133 2.217984 3.379396 3.382411 0.000000 21 H 2.217989 1.090133 2.266768 3.382408 2.763473 22 O 3.505417 2.506464 1.217320 2.242583 4.565596 23 O 2.506464 3.505415 3.404929 2.242581 2.924458 21 22 23 21 H 0.000000 22 O 2.924449 0.000000 23 O 4.565597 4.448115 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889109 0.7513683 0.5976562 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3041983252 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.842221371558E-01 A.U. after 11 cycles Convg = 0.9153D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.50D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.76D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-05 Max=3.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-06 Max=5.99D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.70D-07 Max=9.39D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.73D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.42D-08 Max=1.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002061165 -0.000039866 0.001310130 2 6 -0.001239711 -0.000007687 0.000614315 3 6 -0.001238714 0.000007696 0.000613609 4 6 -0.002060727 0.000038719 0.001310286 5 6 -0.001392178 0.000003147 0.000718929 6 6 -0.001392186 -0.000004082 0.000718665 7 1 -0.000240062 0.000006136 0.000165921 8 1 -0.000004663 0.000010615 0.000089638 9 1 -0.000004406 -0.000010722 0.000089615 10 1 -0.000240008 -0.000006291 0.000165964 11 1 -0.000112916 -0.000001879 0.000058493 12 1 -0.000112893 0.000001781 0.000058435 13 1 -0.000105785 -0.000002185 -0.000051206 14 1 -0.000105653 0.000002363 -0.000051441 15 6 0.001231575 0.000003199 -0.000686184 16 6 0.002517158 0.000000487 -0.001974533 17 6 0.002516268 0.000000084 -0.001973484 18 6 0.001231216 -0.000002598 -0.000685674 19 8 0.000723222 0.000000380 0.000010413 20 1 0.000265411 -0.000006453 -0.000216974 21 1 0.000265166 0.000006479 -0.000216765 22 8 0.000781112 0.000046364 -0.000034364 23 8 0.000779939 -0.000045689 -0.000033788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517158 RMS 0.000828224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 6.21015 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710477 -1.409228 0.528490 2 6 0 -2.594230 -0.761276 -0.470094 3 6 0 -2.594574 0.760781 -0.469641 4 6 0 -1.711039 1.408543 0.529259 5 6 0 -0.990123 0.723829 1.432548 6 6 0 -0.989847 -0.724715 1.432163 7 1 0 -1.697918 -2.510545 0.502148 8 1 0 -2.308138 -1.130524 -1.493855 9 1 0 -2.308730 1.130769 -1.493205 10 1 0 -1.698903 2.509879 0.503496 11 1 0 -0.365205 1.231752 2.183584 12 1 0 -0.364748 -1.232801 2.182940 13 1 0 -3.643384 -1.126095 -0.285964 14 1 0 -3.643878 1.125016 -0.285206 15 6 0 1.518736 1.136906 -0.327756 16 6 0 0.515968 0.675027 -1.338031 17 6 0 0.516204 -0.674966 -1.337911 18 6 0 1.519124 -1.136317 -0.327542 19 8 0 2.116929 0.000450 0.253495 20 1 0 -0.076813 1.381347 -1.919544 21 1 0 -0.076318 -1.381602 -1.919304 22 8 0 1.897648 -2.223546 0.067997 23 8 0 1.896911 2.224334 0.067566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482577 0.000000 3 C 2.546927 1.522058 0.000000 4 C 2.817771 2.546929 1.482576 0.000000 5 C 2.426141 2.898059 2.488765 1.343311 0.000000 6 C 1.343313 2.488768 2.898053 2.426138 1.448545 7 H 1.101704 2.192846 3.528448 3.919204 3.439156 8 H 2.127148 1.125291 2.169815 3.300967 3.706700 9 H 3.301021 2.169816 1.125291 2.127146 3.234865 10 H 3.919204 3.528448 2.192844 1.101704 2.134357 11 H 3.394682 3.997839 3.497356 2.139933 1.101164 12 H 2.139933 3.497358 3.997834 3.394681 2.186912 13 H 2.116514 1.125931 2.166573 3.289823 3.662690 14 H 3.289762 2.166573 1.125931 2.116509 3.186541 15 C 4.200449 4.532091 4.132907 3.352567 3.092520 16 C 3.575622 3.534065 3.230623 2.997395 3.153855 17 C 2.996782 3.230381 3.534431 3.576023 3.449796 18 C 3.352252 4.132876 4.532294 4.200521 3.585301 19 O 4.088013 4.826886 4.826934 4.088045 3.401062 20 H 4.055741 3.609588 2.970932 2.944158 3.535956 21 H 2.943286 2.970673 3.610117 4.056191 4.062363 22 O 3.727430 4.754445 5.419901 5.140764 4.346061 23 O 5.140863 5.419714 4.754368 3.727731 3.528407 6 7 8 9 10 6 C 0.000000 7 H 2.134358 0.000000 8 H 3.234835 2.502170 0.000000 9 H 3.706757 4.196867 2.261293 0.000000 10 H 3.439155 5.020425 4.196799 2.502129 0.000000 11 H 2.186910 4.313715 4.783189 4.160079 2.497009 12 H 1.101165 2.497005 4.160053 4.783259 4.313717 13 H 3.186585 2.514490 1.800529 2.886549 4.198161 14 H 3.662614 4.198093 2.886606 1.800531 2.514523 15 C 3.585518 4.933509 4.598477 4.000975 3.595725 16 C 3.449743 4.293649 3.355573 2.865432 3.415196 17 C 3.153407 3.414309 2.865093 3.356344 4.294266 18 C 3.092072 3.595309 4.001031 4.599013 4.933667 19 O 3.401056 4.573837 4.890148 4.890300 4.573873 20 H 4.062396 4.862036 3.386667 2.286046 3.126641 21 H 3.535303 3.125305 2.285840 3.387806 4.862753 22 O 3.527757 3.633036 4.617652 5.601999 5.960718 23 O 4.346537 5.960767 5.601388 4.617284 3.633380 11 12 13 14 15 11 H 0.000000 12 H 2.464553 0.000000 13 H 4.733346 4.105645 0.000000 14 H 4.105607 4.733258 2.251111 0.000000 15 C 3.140870 3.932763 5.636524 5.162803 0.000000 16 C 3.672626 4.100330 4.653073 4.314539 1.496506 17 C 4.100412 3.672009 4.314195 4.653429 2.303989 18 C 3.932455 3.140192 5.162685 5.636666 2.273224 19 O 3.376735 3.376742 5.894177 5.894213 1.409689 20 H 4.115970 4.873094 4.655778 3.932011 2.267006 21 H 4.873065 4.115063 3.931544 4.656274 3.379365 22 O 4.640614 3.251615 5.659746 6.484298 3.404825 23 O 3.252679 4.641303 6.484229 5.659796 1.217290 16 17 18 19 20 16 C 0.000000 17 C 1.349992 0.000000 18 C 2.303992 1.496509 0.000000 19 O 2.356074 2.356073 1.409686 0.000000 20 H 1.090154 2.217744 3.379367 3.382526 0.000000 21 H 2.217747 1.090154 2.267004 3.382522 2.762949 22 O 3.505378 2.506604 1.217291 2.242465 4.565530 23 O 2.506604 3.505376 3.404822 2.242463 2.924863 21 22 23 21 H 0.000000 22 O 2.924855 0.000000 23 O 4.565530 4.447880 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861576 0.7457635 0.5948046 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7278139389 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.847487796316E-01 A.U. after 11 cycles Convg = 0.8529D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.46D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.45D-03 Max=3.74D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.67D-04 Max=7.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=2.99D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.95D-06 Max=5.88D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.62D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.19D-07 Max=8.55D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.39D-08 Max=1.47D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.53D-09 Max=1.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001923108 -0.000030577 0.001218971 2 6 -0.001163414 -0.000006971 0.000579631 3 6 -0.001162487 0.000006969 0.000578981 4 6 -0.001922716 0.000029514 0.001219115 5 6 -0.001408804 0.000000852 0.000764487 6 6 -0.001408793 -0.000001810 0.000764232 7 1 -0.000218025 0.000005295 0.000149716 8 1 -0.000008531 0.000009256 0.000083746 9 1 -0.000008292 -0.000009358 0.000083728 10 1 -0.000217978 -0.000005436 0.000149755 11 1 -0.000118925 -0.000001627 0.000065922 12 1 -0.000118902 0.000001526 0.000065867 13 1 -0.000098846 -0.000001827 -0.000044151 14 1 -0.000098722 0.000001989 -0.000044370 15 6 0.001174760 0.000002599 -0.000661183 16 6 0.002399452 0.000001821 -0.001868610 17 6 0.002398761 -0.000001246 -0.001867801 18 6 0.001174482 -0.000002018 -0.000660785 19 8 0.000688770 0.000000361 -0.000009538 20 1 0.000256404 -0.000006359 -0.000206680 21 1 0.000256213 0.000006390 -0.000206527 22 8 0.000764822 0.000042507 -0.000077450 23 8 0.000763879 -0.000041851 -0.000077056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399452 RMS 0.000790325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 6.46893 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721386 -1.409363 0.535444 2 6 0 -2.600840 -0.761269 -0.466762 3 6 0 -2.601179 0.760774 -0.466313 4 6 0 -1.721946 1.408673 0.536213 5 6 0 -0.998435 0.723844 1.437152 6 6 0 -0.998159 -0.724735 1.436765 7 1 0 -1.712449 -2.510767 0.512095 8 1 0 -2.308456 -1.130147 -1.488980 9 1 0 -2.309032 1.130386 -1.488333 10 1 0 -1.713430 2.510092 0.513446 11 1 0 -0.373729 1.231648 2.188420 12 1 0 -0.373271 -1.232705 2.187771 13 1 0 -3.650832 -1.126401 -0.288648 14 1 0 -3.651320 1.125333 -0.287904 15 6 0 1.525493 1.136894 -0.331550 16 6 0 0.529695 0.674963 -1.348805 17 6 0 0.529927 -0.674898 -1.348681 18 6 0 1.525879 -1.136302 -0.331333 19 8 0 2.119959 0.000451 0.253482 20 1 0 -0.059767 1.381117 -1.933919 21 1 0 -0.059282 -1.381368 -1.933669 22 8 0 1.901014 -2.223435 0.067597 23 8 0 1.900274 2.224226 0.067168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482526 0.000000 3 C 2.546968 1.522043 0.000000 4 C 2.818036 2.546971 1.482525 0.000000 5 C 2.426171 2.897956 2.488639 1.343186 0.000000 6 C 1.343187 2.488642 2.897950 2.426168 1.448579 7 H 1.101688 2.192748 3.528471 3.919525 3.439223 8 H 2.126242 1.125384 2.169590 3.300153 3.703469 9 H 3.300202 2.169590 1.125384 2.126241 3.231316 10 H 3.919525 3.528471 2.192747 1.101688 2.134276 11 H 3.394620 3.997716 3.497264 2.139816 1.101148 12 H 2.139815 3.497265 3.997711 3.394620 2.186857 13 H 2.117063 1.125846 2.166741 3.290531 3.665651 14 H 3.290476 2.166741 1.125847 2.117058 3.189798 15 C 4.216317 4.543999 4.145967 3.372349 3.109522 16 C 3.600302 3.555420 3.254001 3.026799 3.177912 17 C 3.026182 3.253759 3.555777 3.600698 3.471777 18 C 3.372032 4.145938 4.544197 4.216385 3.599978 19 O 4.101587 4.835795 4.835839 4.101617 3.413027 20 H 4.079891 3.633101 2.999578 2.977441 3.560509 21 H 2.976557 2.999309 3.633613 4.080330 4.083669 22 O 3.742109 4.763419 5.427735 5.151470 4.355334 23 O 5.151570 5.427549 4.763336 3.742407 3.539847 6 7 8 9 10 6 C 0.000000 7 H 2.134276 0.000000 8 H 3.231288 2.503125 0.000000 9 H 3.703521 4.197097 2.260534 0.000000 10 H 3.439221 5.020860 4.197036 2.503088 0.000000 11 H 2.186855 4.313688 4.779593 4.156220 2.496949 12 H 1.101149 2.496945 4.156196 4.779657 4.313690 13 H 3.189837 2.512964 1.800774 2.886652 4.197733 14 H 3.665583 4.197671 2.886704 1.800776 2.512994 15 C 3.600197 4.949892 4.601987 4.005218 3.618054 16 C 3.471727 4.317294 3.366477 2.878411 3.444893 17 C 3.177458 3.444002 2.878082 3.367231 4.317909 18 C 3.109071 3.617636 4.005285 4.602507 4.950047 19 O 3.413021 4.589166 4.891348 4.891486 4.589200 20 H 4.083712 4.884782 3.400150 2.306644 3.162086 21 H 3.559842 3.160737 2.306435 3.401265 4.885493 22 O 3.539198 3.652020 4.619291 5.602993 5.972376 23 O 4.355810 5.972427 5.602395 4.618910 3.652361 11 12 13 14 15 11 H 0.000000 12 H 2.464353 0.000000 13 H 4.736630 4.109302 0.000000 14 H 4.109268 4.736551 2.251734 0.000000 15 C 3.156940 3.945539 5.649662 5.177010 0.000000 16 C 3.692971 4.118485 4.673933 4.336961 1.496597 17 C 4.118567 3.692345 4.336620 4.674282 2.303975 18 C 3.945232 3.156256 5.176897 5.649803 2.273196 19 O 3.387966 3.387971 5.904721 5.904754 1.409665 20 H 4.136978 4.890673 4.678709 3.959047 2.267218 21 H 4.890638 4.136056 3.958577 4.679191 3.379340 22 O 4.648650 3.263290 5.670396 6.493770 3.404724 23 O 3.264354 4.649337 6.493696 5.670436 1.217262 16 17 18 19 20 16 C 0.000000 17 C 1.349861 0.000000 18 C 2.303978 1.496600 0.000000 19 O 2.356105 2.356104 1.409662 0.000000 20 H 1.090172 2.217530 3.379342 3.382627 0.000000 21 H 2.217533 1.090173 2.267217 3.382624 2.762484 22 O 3.505342 2.506729 1.217263 2.242355 4.565470 23 O 2.506728 3.505339 3.404721 2.242354 2.925225 21 22 23 21 H 0.000000 22 O 2.925218 0.000000 23 O 4.565470 4.447661 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833766 0.7401792 0.5919529 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1511711635 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.852511985414E-01 A.U. after 11 cycles Convg = 0.8534D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.52D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=3.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.41D-03 Max=3.65D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.59D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.73D-05 Max=2.95D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.89D-06 Max=5.79D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.56D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.18D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.36D-08 Max=1.42D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.49D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001797385 -0.000023282 0.001136770 2 6 -0.001090939 -0.000006330 0.000546158 3 6 -0.001090077 0.000006312 0.000545556 4 6 -0.001797012 0.000022288 0.001136880 5 6 -0.001418031 -0.000000816 0.000801763 6 6 -0.001418014 -0.000000154 0.000801531 7 1 -0.000198419 0.000004454 0.000135309 8 1 -0.000011454 0.000008041 0.000078241 9 1 -0.000011237 -0.000008137 0.000078225 10 1 -0.000198375 -0.000004580 0.000135343 11 1 -0.000123772 -0.000001432 0.000072150 12 1 -0.000123746 0.000001329 0.000072098 13 1 -0.000092375 -0.000001473 -0.000038237 14 1 -0.000092258 0.000001619 -0.000038436 15 6 0.001121341 0.000001975 -0.000637586 16 6 0.002287965 0.000002820 -0.001769326 17 6 0.002287445 -0.000002240 -0.001768721 18 6 0.001121131 -0.000001423 -0.000637288 19 8 0.000654715 0.000000346 -0.000025989 20 1 0.000247166 -0.000006235 -0.000196462 21 1 0.000247017 0.000006272 -0.000196349 22 8 0.000748531 0.000038637 -0.000115947 23 8 0.000747783 -0.000037990 -0.000115686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287965 RMS 0.000755146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 6.72772 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732064 -1.409467 0.542248 2 6 0 -2.607330 -0.761262 -0.463479 3 6 0 -2.607664 0.760767 -0.463033 4 6 0 -1.732622 1.408771 0.543017 5 6 0 -1.007178 0.723852 1.442168 6 6 0 -1.006902 -0.724750 1.441780 7 1 0 -1.726305 -2.510929 0.521527 8 1 0 -2.308998 -1.129812 -1.484187 9 1 0 -2.309559 1.130046 -1.483544 10 1 0 -1.727284 2.510246 0.522881 11 1 0 -0.382970 1.231553 2.193894 12 1 0 -0.382510 -1.232617 2.193243 13 1 0 -3.658099 -1.126673 -0.291084 14 1 0 -3.658581 1.125616 -0.290354 15 6 0 1.532249 1.136882 -0.335379 16 6 0 0.543396 0.674906 -1.359486 17 6 0 0.543626 -0.674838 -1.359359 18 6 0 1.532635 -1.136287 -0.335161 19 8 0 2.122976 0.000453 0.253399 20 1 0 -0.042596 1.380915 -1.948278 21 1 0 -0.042120 -1.381162 -1.948019 22 8 0 1.904462 -2.223332 0.067010 23 8 0 1.903718 2.224127 0.066582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482480 0.000000 3 C 2.546995 1.522030 0.000000 4 C 2.818238 2.546997 1.482479 0.000000 5 C 2.426184 2.897851 2.488515 1.343076 0.000000 6 C 1.343077 2.488517 2.897846 2.426181 1.448602 7 H 1.101672 2.192664 3.528477 3.919764 3.439264 8 H 2.125440 1.125467 2.169389 3.299420 3.700589 9 H 3.299463 2.169389 1.125467 2.125440 3.228154 10 H 3.919764 3.528477 2.192662 1.101672 2.134208 11 H 3.394552 3.997590 3.497165 2.139710 1.101131 12 H 2.139710 3.497166 3.997586 3.394551 2.186801 13 H 2.117551 1.125771 2.166890 3.291150 3.668240 14 H 3.291101 2.166890 1.125771 2.117547 3.192645 15 C 4.232005 4.555818 4.158923 3.391885 3.127133 16 C 3.624765 3.576659 3.277221 3.055869 3.202490 17 C 3.055250 3.276980 3.577008 3.625158 3.494265 18 C 3.391568 4.158896 4.556011 4.232070 3.615200 19 O 4.114929 4.844576 4.844616 4.114957 3.425543 20 H 4.104053 3.656695 3.028219 3.010567 3.585705 21 H 3.009674 3.027943 3.657192 4.104483 4.105580 22 O 3.756667 4.772351 5.435538 5.162086 4.365158 23 O 5.162187 5.435354 4.772261 3.756962 3.551954 6 7 8 9 10 6 C 0.000000 7 H 2.134208 0.000000 8 H 3.228129 2.503977 0.000000 9 H 3.700635 4.197284 2.259858 0.000000 10 H 3.439262 5.021175 4.197229 2.503944 0.000000 11 H 2.186799 4.313646 4.776391 4.152782 2.496902 12 H 1.101132 2.496899 4.152760 4.776448 4.313647 13 H 3.192680 2.511638 1.800993 2.886746 4.197352 14 H 3.668180 4.197297 2.886792 1.800995 2.511664 15 C 3.615419 4.965782 4.605740 4.009715 3.639684 16 C 3.494217 4.340426 3.377679 2.891694 3.473869 17 C 3.202032 3.472974 2.891375 3.378416 4.341039 18 C 3.126680 3.639265 4.009794 4.606245 4.965934 19 O 3.425537 4.603900 4.892760 4.892884 4.603931 20 H 4.105631 4.907266 3.414046 2.327667 3.196903 21 H 3.585027 3.195545 2.327456 3.415140 4.907971 22 O 3.551307 3.670391 4.621174 5.604224 5.983657 23 O 4.365633 5.983711 5.603639 4.620780 3.670729 11 12 13 14 15 11 H 0.000000 12 H 2.464171 0.000000 13 H 4.739496 4.112492 0.000000 14 H 4.112462 4.739427 2.252290 0.000000 15 C 3.173996 3.959136 5.662628 5.191038 0.000000 16 C 3.714098 4.137370 4.694649 4.359220 1.496679 17 C 4.137453 3.713465 4.358883 4.694993 2.303962 18 C 3.958829 3.173308 5.190930 5.662768 2.273168 19 O 3.400131 3.400134 5.915040 5.915071 1.409641 20 H 4.158817 4.909001 4.701718 3.986131 2.267407 21 H 4.908962 4.157881 3.985662 4.702189 3.379318 22 O 4.657490 3.276068 5.680931 6.503123 3.404629 23 O 3.277133 4.658176 6.503045 5.680960 1.217236 16 17 18 19 20 16 C 0.000000 17 C 1.349745 0.000000 18 C 2.303965 1.496681 0.000000 19 O 2.356132 2.356131 1.409639 0.000000 20 H 1.090188 2.217342 3.379320 3.382715 0.000000 21 H 2.217345 1.090189 2.267406 3.382712 2.762077 22 O 3.505307 2.506838 1.217237 2.242255 4.565415 23 O 2.506837 3.505304 3.404626 2.242253 2.925544 21 22 23 21 H 0.000000 22 O 2.925538 0.000000 23 O 4.565415 4.447459 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805733 0.7346226 0.5891032 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5750085377 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.857311028162E-01 A.U. after 11 cycles Convg = 0.7680D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.84D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.38D-03 Max=3.56D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.51D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-05 Max=2.90D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.84D-06 Max=5.70D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.50D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 15 RMS=1.17D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.34D-08 Max=1.36D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001682809 -0.000017546 0.001062505 2 6 -0.001022391 -0.000005774 0.000513988 3 6 -0.001021596 0.000005735 0.000513434 4 6 -0.001682448 0.000016616 0.001062577 5 6 -0.001420446 -0.000001951 0.000830894 6 6 -0.001420442 0.000000976 0.000830700 7 1 -0.000180991 0.000003669 0.000122530 8 1 -0.000013568 0.000006967 0.000073128 9 1 -0.000013369 -0.000007058 0.000073113 10 1 -0.000180949 -0.000003783 0.000122556 11 1 -0.000127530 -0.000001289 0.000077208 12 1 -0.000127507 0.000001183 0.000077162 13 1 -0.000086334 -0.000001135 -0.000033325 14 1 -0.000086225 0.000001267 -0.000033507 15 6 0.001070907 0.000001366 -0.000614997 16 6 0.002181856 0.000003548 -0.001675630 17 6 0.002181477 -0.000002964 -0.001675193 18 6 0.001070761 -0.000000833 -0.000614781 19 8 0.000621704 0.000000327 -0.000039789 20 1 0.000237790 -0.000006089 -0.000186408 21 1 0.000237681 0.000006131 -0.000186333 22 8 0.000732506 0.000034865 -0.000149999 23 8 0.000731925 -0.000034231 -0.000149835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181856 RMS 0.000722266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 6.98650 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742524 -1.409547 0.548911 2 6 0 -2.613694 -0.761256 -0.460251 3 6 0 -2.614022 0.760761 -0.459808 4 6 0 -1.743079 1.408844 0.549681 5 6 0 -1.016322 0.723856 1.447573 6 6 0 -1.016046 -0.724760 1.447183 7 1 0 -1.739539 -2.511044 0.530480 8 1 0 -2.309726 -1.129517 -1.479480 9 1 0 -2.310271 1.129745 -1.478840 10 1 0 -1.740515 2.510352 0.531836 11 1 0 -0.392880 1.231467 2.199970 12 1 0 -0.392419 -1.232539 2.199315 13 1 0 -3.665186 -1.126914 -0.293311 14 1 0 -3.665663 1.125867 -0.292593 15 6 0 1.539003 1.136870 -0.339242 16 6 0 0.557060 0.674856 -1.370065 17 6 0 0.557287 -0.674785 -1.369936 18 6 0 1.539387 -1.136271 -0.339023 19 8 0 2.125974 0.000454 0.253252 20 1 0 -0.025348 1.380740 -1.962577 21 1 0 -0.024878 -1.380983 -1.962312 22 8 0 1.907990 -2.223238 0.066241 23 8 0 1.907244 2.224036 0.065814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482438 0.000000 3 C 2.547009 1.522017 0.000000 4 C 2.818391 2.547012 1.482438 0.000000 5 C 2.426185 2.897748 2.488395 1.342980 0.000000 6 C 1.342981 2.488396 2.897744 2.426182 1.448617 7 H 1.101655 2.192590 3.528469 3.919937 3.439285 8 H 2.124736 1.125540 2.169211 3.298767 3.698043 9 H 3.298805 2.169211 1.125540 2.124735 3.225359 10 H 3.919937 3.528470 2.192589 1.101655 2.134150 11 H 3.394479 3.997465 3.497064 2.139615 1.101113 12 H 2.139615 3.497065 3.997462 3.394478 2.186745 13 H 2.117982 1.125705 2.167022 3.291687 3.670491 14 H 3.291643 2.167021 1.125705 2.117978 3.195121 15 C 4.247526 4.567539 4.171763 3.411190 3.145310 16 C 3.649012 3.597757 3.300258 3.084608 3.227540 17 C 3.083988 3.300019 3.598100 3.649401 3.517215 18 C 3.410872 4.171740 4.567727 4.247587 3.630930 19 O 4.128050 4.853219 4.853255 4.128076 3.438567 20 H 4.128192 3.680308 3.056783 3.043490 3.611461 21 H 3.042592 3.056503 3.680794 4.128615 4.128029 22 O 3.771116 4.781235 5.443305 5.172625 4.375505 23 O 5.172728 5.443123 4.781140 3.771409 3.564693 6 7 8 9 10 6 C 0.000000 7 H 2.134150 0.000000 8 H 3.225336 2.504729 0.000000 9 H 3.698084 4.197433 2.259262 0.000000 10 H 3.439283 5.021396 4.197385 2.504699 0.000000 11 H 2.186743 4.313591 4.773562 4.149744 2.496865 12 H 1.101114 2.496862 4.149724 4.773612 4.313593 13 H 3.195152 2.510491 1.801188 2.886829 4.197015 14 H 3.670438 4.196966 2.886870 1.801189 2.510514 15 C 3.631151 4.981218 4.609703 4.014430 3.660665 16 C 3.517169 4.363072 3.389129 2.905227 3.502160 17 C 3.227079 3.501263 2.904918 3.389850 4.363683 18 C 3.144855 3.660245 4.014519 4.610194 4.981367 19 O 3.438560 4.618081 4.894346 4.894457 4.618109 20 H 4.128085 4.929480 3.428288 2.349016 3.231087 21 H 3.610775 3.229723 2.348806 3.429362 4.930180 22 O 3.564046 3.688200 4.623267 5.605667 5.994601 23 O 4.375980 5.994658 5.605094 4.622863 3.688536 11 12 13 14 15 11 H 0.000000 12 H 2.464005 0.000000 13 H 4.741982 4.115258 0.000000 14 H 4.115231 4.741921 2.252781 0.000000 15 C 3.191977 3.973507 5.675422 5.204886 0.000000 16 C 3.735954 4.156939 4.715203 4.381295 1.496752 17 C 4.157023 3.735316 4.380962 4.715541 2.303950 18 C 3.973201 3.191285 5.204783 5.675559 2.273141 19 O 3.413170 3.413171 5.925135 5.925163 1.409619 20 H 4.181407 4.928014 4.724744 4.013191 2.267572 21 H 4.927972 4.180462 4.012724 4.725205 3.379299 22 O 4.667096 3.289889 5.691353 6.512363 3.404540 23 O 3.290955 4.667781 6.512281 5.691372 1.217211 16 17 18 19 20 16 C 0.000000 17 C 1.349641 0.000000 18 C 2.303953 1.496754 0.000000 19 O 2.356156 2.356155 1.409616 0.000000 20 H 1.090202 2.217176 3.379301 3.382791 0.000000 21 H 2.217179 1.090203 2.267571 3.382788 2.761723 22 O 3.505273 2.506932 1.217211 2.242164 4.565365 23 O 2.506931 3.505270 3.404538 2.242162 2.925821 21 22 23 21 H 0.000000 22 O 2.925816 0.000000 23 O 4.565364 4.447274 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777540 0.7290991 0.5862568 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.9999777666 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.861899356475E-01 A.U. after 11 cycles Convg = 0.6631D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.34D-03 Max=3.48D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.43D-04 Max=7.55D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.68D-05 Max=2.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.78D-06 Max=5.62D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.45D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 14 RMS=1.16D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.31D-08 Max=1.28D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.42D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001578289 -0.000013018 0.000995258 2 6 -0.000957812 -0.000005294 0.000483191 3 6 -0.000957079 0.000005236 0.000482681 4 6 -0.001577931 0.000012142 0.000995285 5 6 -0.001416613 -0.000002637 0.000852181 6 6 -0.001416636 0.000001662 0.000852028 7 1 -0.000165524 0.000002974 0.000111222 8 1 -0.000014999 0.000006021 0.000068406 9 1 -0.000014819 -0.000006106 0.000068392 10 1 -0.000165479 -0.000003076 0.000111239 11 1 -0.000130274 -0.000001187 0.000081144 12 1 -0.000130258 0.000001081 0.000081108 13 1 -0.000080690 -0.000000813 -0.000029283 14 1 -0.000080589 0.000000933 -0.000029448 15 6 0.001023173 0.000000778 -0.000593110 16 6 0.002080461 0.000004074 -0.001586736 17 6 0.002080205 -0.000003485 -0.001586440 18 6 0.001023080 -0.000000273 -0.000592958 19 8 0.000590169 0.000000317 -0.000051562 20 1 0.000228361 -0.000005924 -0.000176582 21 1 0.000228282 0.000005972 -0.000176533 22 8 0.000716854 0.000031264 -0.000179795 23 8 0.000716408 -0.000030641 -0.000179688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080461 RMS 0.000691330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 7.24529 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752784 -1.409606 0.555445 2 6 0 -2.619927 -0.761250 -0.457082 3 6 0 -2.620250 0.760754 -0.456643 4 6 0 -1.753336 1.408898 0.556215 5 6 0 -1.025837 0.723857 1.453337 6 6 0 -1.025560 -0.724767 1.452947 7 1 0 -1.752204 -2.511122 0.538994 8 1 0 -2.310602 -1.129259 -1.474860 9 1 0 -2.311134 1.129482 -1.474223 10 1 0 -1.753176 2.510423 0.540352 11 1 0 -0.403413 1.231387 2.206604 12 1 0 -0.402951 -1.232468 2.205947 13 1 0 -3.672099 -1.127123 -0.295364 14 1 0 -3.672570 1.126086 -0.294659 15 6 0 1.545751 1.136858 -0.343134 16 6 0 0.570674 0.674812 -1.380535 17 6 0 0.570901 -0.674736 -1.380404 18 6 0 1.546135 -1.136256 -0.342914 19 8 0 2.128953 0.000456 0.253043 20 1 0 -0.008060 1.380591 -1.976781 21 1 0 -0.007596 -1.380828 -1.976511 22 8 0 1.911597 -2.223154 0.065296 23 8 0 1.910849 2.223955 0.064869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482401 0.000000 3 C 2.547014 1.522004 0.000000 4 C 2.818504 2.547016 1.482400 0.000000 5 C 2.426175 2.897648 2.488280 1.342894 0.000000 6 C 1.342896 2.488281 2.897644 2.426173 1.448624 7 H 1.101639 2.192524 3.528452 3.920058 3.439291 8 H 2.124121 1.125604 2.169054 3.298189 3.695808 9 H 3.298223 2.169054 1.125603 2.124121 3.222907 10 H 3.920058 3.528453 2.192523 1.101639 2.134100 11 H 3.394403 3.997344 3.496962 2.139530 1.101095 12 H 2.139529 3.496963 3.997341 3.394403 2.186690 13 H 2.118358 1.125647 2.167136 3.292148 3.672436 14 H 3.292110 2.167135 1.125648 2.118355 3.197261 15 C 4.262893 4.579156 4.184483 3.430278 3.164007 16 C 3.673046 3.618697 3.323095 3.113022 3.253011 17 C 3.112403 3.322858 3.619034 3.673432 3.540582 18 C 3.429961 4.184463 4.579339 4.262951 3.647132 19 O 4.140966 4.861721 4.861752 4.140989 3.452059 20 H 4.152279 3.703892 3.085215 3.076176 3.637702 21 H 3.075274 3.084934 3.704367 4.152696 4.150948 22 O 3.785472 4.790068 5.451033 5.183102 4.386348 23 O 5.183207 5.450854 4.789968 3.785762 3.578025 6 7 8 9 10 6 C 0.000000 7 H 2.134101 0.000000 8 H 3.222886 2.505387 0.000000 9 H 3.695844 4.197552 2.258741 0.000000 10 H 3.439289 5.021546 4.197510 2.505360 0.000000 11 H 2.186688 4.313530 4.771079 4.147080 2.496836 12 H 1.101095 2.496833 4.147062 4.771123 4.313531 13 H 3.197288 2.509502 1.801357 2.886901 4.196717 14 H 3.672389 4.196673 2.886938 1.801358 2.509523 15 C 3.647354 4.996240 4.613843 4.019325 3.681052 16 C 3.540537 4.385263 3.400783 2.918959 3.529809 17 C 3.252547 3.528912 2.918659 3.401489 4.385872 18 C 3.163551 3.680633 4.019424 4.614320 4.996387 19 O 3.452053 4.631757 4.896075 4.896174 4.631782 20 H 4.151008 4.951423 3.442814 2.370605 3.264645 21 H 3.637011 3.263279 2.370397 3.443869 4.952119 22 O 3.577378 3.705504 4.625543 5.607294 6.005247 23 O 4.386824 6.005307 5.606734 4.625129 3.705837 11 12 13 14 15 11 H 0.000000 12 H 2.463855 0.000000 13 H 4.744125 4.117643 0.000000 14 H 4.117620 4.744071 2.253209 0.000000 15 C 3.210816 3.988603 5.688044 5.218557 0.000000 16 C 3.758482 4.177141 4.735577 4.403169 1.496817 17 C 4.177226 3.757840 4.402841 4.735910 2.303939 18 C 3.988297 3.210122 5.218458 5.688181 2.273115 19 O 3.427021 3.427020 5.935013 5.935039 1.409596 20 H 4.204673 4.947648 4.747733 4.040165 2.267716 21 H 4.947605 4.203721 4.039703 4.748187 3.379283 22 O 4.677428 3.304690 5.701668 6.521495 3.404459 23 O 3.305757 4.678113 6.521411 5.701679 1.217186 16 17 18 19 20 16 C 0.000000 17 C 1.349548 0.000000 18 C 2.303942 1.496819 0.000000 19 O 2.356176 2.356175 1.409594 0.000000 20 H 1.090214 2.217032 3.379284 3.382855 0.000000 21 H 2.217034 1.090215 2.267716 3.382853 2.761419 22 O 3.505240 2.507012 1.217187 2.242082 4.565319 23 O 2.507011 3.505237 3.404456 2.242081 2.926057 21 22 23 21 H 0.000000 22 O 2.926053 0.000000 23 O 4.565318 4.447109 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749255 0.7236131 0.5834142 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4266387554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.866289141920E-01 A.U. after 11 cycles Convg = 0.6474D-08 -V/T = 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.31D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=7.57D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.65D-05 Max=2.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.73D-06 Max=5.56D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.40D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 13 RMS=1.15D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.19D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482813 -0.000009424 0.000934178 2 6 -0.000897181 -0.000004888 0.000453825 3 6 -0.000896507 0.000004815 0.000453354 4 6 -0.001482435 0.000008598 0.000934148 5 6 -0.001407065 -0.000002961 0.000866029 6 6 -0.001407109 0.000001993 0.000865920 7 1 -0.000151804 0.000002382 0.000101236 8 1 -0.000015867 0.000005201 0.000064061 9 1 -0.000015705 -0.000005283 0.000064047 10 1 -0.000151757 -0.000002475 0.000101244 11 1 -0.000132084 -0.000001121 0.000084031 12 1 -0.000132074 0.000001015 0.000084004 13 1 -0.000075416 -0.000000518 -0.000025988 14 1 -0.000075322 0.000000625 -0.000026135 15 6 0.000977852 0.000000231 -0.000571717 16 6 0.001983263 0.000004435 -0.001502035 17 6 0.001983106 -0.000003845 -0.001501855 18 6 0.000977799 0.000000264 -0.000571636 19 8 0.000560400 0.000000296 -0.000061743 20 1 0.000218941 -0.000005745 -0.000167022 21 1 0.000218889 0.000005795 -0.000166994 22 8 0.000701617 0.000027880 -0.000205509 23 8 0.000701273 -0.000027272 -0.000205446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983263 RMS 0.000662034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 7.50408 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762861 -1.409650 0.561860 2 6 0 -2.626029 -0.761244 -0.453975 3 6 0 -2.626348 0.760747 -0.453539 4 6 0 -1.763411 1.408936 0.562630 5 6 0 -1.035692 0.723854 1.459431 6 6 0 -1.035417 -0.724771 1.459040 7 1 0 -1.764355 -2.511173 0.547109 8 1 0 -2.311596 -1.129036 -1.470326 9 1 0 -2.312114 1.129253 -1.469692 10 1 0 -1.765323 2.510467 0.548467 11 1 0 -0.414522 1.231314 2.213751 12 1 0 -0.414059 -1.232404 2.213092 13 1 0 -3.678843 -1.127303 -0.297278 14 1 0 -3.679309 1.126275 -0.296584 15 6 0 1.552491 1.136847 -0.347052 16 6 0 0.584230 0.674772 -1.390887 17 6 0 0.584455 -0.674693 -1.390755 18 6 0 1.552875 -1.136242 -0.346832 19 8 0 2.131912 0.000457 0.252775 20 1 0 0.009233 1.380464 -1.990859 21 1 0 0.009694 -1.380696 -1.990587 22 8 0 1.915285 -2.223079 0.064181 23 8 0 1.914535 2.223883 0.063755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482367 0.000000 3 C 2.547012 1.521992 0.000000 4 C 2.818586 2.547014 1.482366 0.000000 5 C 2.426159 2.897553 2.488172 1.342819 0.000000 6 C 1.342820 2.488174 2.897549 2.426156 1.448626 7 H 1.101623 2.192465 3.528427 3.920140 3.439285 8 H 2.123590 1.125658 2.168918 3.297684 3.693860 9 H 3.297713 2.168917 1.125658 2.123590 3.220771 10 H 3.920140 3.528427 2.192464 1.101623 2.134058 11 H 3.394327 3.997227 3.496863 2.139451 1.101076 12 H 2.139451 3.496863 3.997224 3.394326 2.186636 13 H 2.118685 1.125598 2.167233 3.292543 3.674107 14 H 3.292509 2.167233 1.125598 2.118682 3.199100 15 C 4.278122 4.590666 4.197081 3.449168 3.183181 16 C 3.696873 3.639466 3.345717 3.141121 3.278852 17 C 3.140504 3.345483 3.639797 3.697256 3.564319 18 C 3.448852 4.197064 4.590845 4.278178 3.663772 19 O 4.153696 4.870081 4.870109 4.153716 3.465983 20 H 4.176293 3.727403 3.113469 3.108598 3.664356 21 H 3.107696 3.113187 3.727870 4.176705 4.174277 22 O 3.799751 4.798852 5.458726 5.193533 4.397659 23 O 5.193642 5.458549 4.798748 3.800040 3.591913 6 7 8 9 10 6 C 0.000000 7 H 2.134058 0.000000 8 H 3.220752 2.505956 0.000000 9 H 3.693892 4.197645 2.258288 0.000000 10 H 3.439284 5.021641 4.197608 2.505933 0.000000 11 H 2.186635 4.313463 4.768916 4.144759 2.496812 12 H 1.101077 2.496809 4.144743 4.768955 4.313464 13 H 3.199124 2.508655 1.801502 2.886962 4.196453 14 H 3.674065 4.196414 2.886994 1.801503 2.508673 15 C 3.663995 5.010893 4.618131 4.024370 3.700903 16 C 3.564275 4.407031 3.412600 2.932843 3.556862 17 C 3.278388 3.555965 2.932553 3.413292 4.407639 18 C 3.182724 3.700484 4.024478 4.618595 5.011036 19 O 3.465978 4.644978 4.897917 4.898003 4.645000 20 H 4.174339 4.973101 3.457569 2.392357 3.297595 21 H 3.663662 3.296229 2.392152 3.458608 4.973794 22 O 3.591267 3.722361 4.627976 5.609082 6.015635 23 O 4.398136 6.015698 5.608534 4.627552 3.722692 11 12 13 14 15 11 H 0.000000 12 H 2.463718 0.000000 13 H 4.745961 4.119687 0.000000 14 H 4.119667 4.745914 2.253578 0.000000 15 C 3.230445 4.004373 5.700501 5.232054 0.000000 16 C 3.781621 4.197923 4.755759 4.424829 1.496875 17 C 4.198009 3.780976 4.424507 4.756089 2.303928 18 C 4.004067 3.229750 5.231961 5.700636 2.273089 19 O 3.441622 3.441621 5.944685 5.944707 1.409575 20 H 4.228541 4.967842 4.770641 4.067004 2.267840 21 H 4.967798 4.227584 4.066548 4.771089 3.379268 22 O 4.688441 3.320406 5.711887 6.530529 3.404384 23 O 3.321473 4.689127 6.530443 5.711890 1.217163 16 17 18 19 20 16 C 0.000000 17 C 1.349465 0.000000 18 C 2.303930 1.496877 0.000000 19 O 2.356193 2.356192 1.409573 0.000000 20 H 1.090224 2.216906 3.379270 3.382909 0.000000 21 H 2.216908 1.090225 2.267840 3.382908 2.761160 22 O 3.505206 2.507079 1.217164 2.242010 4.565276 23 O 2.507078 3.505204 3.404382 2.242009 2.926256 21 22 23 21 H 0.000000 22 O 2.926253 0.000000 23 O 4.565275 4.446962 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720949 0.7181675 0.5805754 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8554592783 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.870490622873E-01 A.U. after 11 cycles Convg = 0.6225D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.29D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.62D-05 Max=2.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.69D-06 Max=5.49D-05 LinEq1: Iter= 7 NonCon= 48 RMS=8.35D-07 Max=1.07D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.14D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.26D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.37D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395414 -0.000006542 0.000878479 2 6 -0.000840437 -0.000004555 0.000425925 3 6 -0.000839813 0.000004462 0.000425488 4 6 -0.001395017 0.000005761 0.000878394 5 6 -0.001392293 -0.000002992 0.000872926 6 6 -0.001392367 0.000002038 0.000872864 7 1 -0.000139631 0.000001896 0.000092419 8 1 -0.000016280 0.000004492 0.000060076 9 1 -0.000016137 -0.000004569 0.000060062 10 1 -0.000139579 -0.000001979 0.000092416 11 1 -0.000133027 -0.000001083 0.000085943 12 1 -0.000133023 0.000000979 0.000085924 13 1 -0.000070486 -0.000000248 -0.000023319 14 1 -0.000070399 0.000000346 -0.000023448 15 6 0.000934698 -0.000000294 -0.000550698 16 6 0.001889840 0.000004669 -0.001421056 17 6 0.001889756 -0.000004082 -0.001420959 18 6 0.000934679 0.000000773 -0.000550669 19 8 0.000532551 0.000000285 -0.000070641 20 1 0.000209575 -0.000005556 -0.000157749 21 1 0.000209545 0.000005610 -0.000157737 22 8 0.000686763 0.000024728 -0.000227347 23 8 0.000686495 -0.000024139 -0.000227294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889840 RMS 0.000634121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 7.76288 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772775 -1.409681 0.568169 2 6 0 -2.632004 -0.761239 -0.450932 3 6 0 -2.632319 0.760741 -0.450499 4 6 0 -1.773322 1.408962 0.568938 5 6 0 -1.045862 0.723849 1.465825 6 6 0 -1.045587 -0.724773 1.465434 7 1 0 -1.776047 -2.511204 0.554863 8 1 0 -2.312677 -1.128844 -1.465875 9 1 0 -2.313183 1.129055 -1.465245 10 1 0 -1.777010 2.510490 0.556221 11 1 0 -0.426159 1.231248 2.221365 12 1 0 -0.425696 -1.232346 2.220704 13 1 0 -3.685429 -1.127456 -0.299084 14 1 0 -3.685889 1.126436 -0.298400 15 6 0 1.559225 1.136836 -0.350992 16 6 0 0.597719 0.674737 -1.401115 17 6 0 0.597944 -0.674653 -1.400983 18 6 0 1.559609 -1.136227 -0.350772 19 8 0 2.134854 0.000459 0.252449 20 1 0 0.026504 1.380357 -2.004787 21 1 0 0.026963 -1.380585 -2.004514 22 8 0 1.919055 -2.223013 0.062906 23 8 0 1.918304 2.223820 0.062480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482336 0.000000 3 C 2.547004 1.521980 0.000000 4 C 2.818643 2.547006 1.482335 0.000000 5 C 2.426137 2.897463 2.488072 1.342752 0.000000 6 C 1.342753 2.488073 2.897459 2.426134 1.448622 7 H 1.101608 2.192411 3.528396 3.920192 3.439271 8 H 2.123133 1.125705 2.168799 3.297245 3.692174 9 H 3.297270 2.168799 1.125705 2.123134 3.218923 10 H 3.920192 3.528397 2.192410 1.101608 2.134021 11 H 3.394251 3.997115 3.496767 2.139380 1.101057 12 H 2.139379 3.496767 3.997112 3.394250 2.186584 13 H 2.118967 1.125556 2.167316 3.292876 3.675533 14 H 3.292846 2.167315 1.125556 2.118964 3.200673 15 C 4.293230 4.602073 4.209559 3.467880 3.202789 16 C 3.720500 3.660053 3.368117 3.168916 3.305014 17 C 3.168301 3.367887 3.660379 3.720879 3.588383 18 C 3.467565 4.209545 4.602248 4.293283 3.680813 19 O 4.166262 4.878306 4.878330 4.166279 3.480306 20 H 4.200217 3.750809 3.141508 3.140740 3.691357 21 H 3.139841 3.141228 3.751269 4.200625 4.197957 22 O 3.813975 4.807593 5.466386 5.203936 4.409411 23 O 5.204048 5.466212 4.807485 3.814262 3.606324 6 7 8 9 10 6 C 0.000000 7 H 2.134021 0.000000 8 H 3.218906 2.506446 0.000000 9 H 3.692202 4.197718 2.257899 0.000000 10 H 3.439270 5.021694 4.197685 2.506425 0.000000 11 H 2.186582 4.313394 4.767045 4.142752 2.496791 12 H 1.101058 2.496788 4.142737 4.767079 4.313395 13 H 3.200694 2.507931 1.801625 2.887011 4.196220 14 H 3.675497 4.196186 2.887039 1.801626 2.507947 15 C 3.681037 5.025217 4.622541 4.029536 3.720273 16 C 3.588340 4.428412 3.424543 2.946840 3.583363 17 C 3.304550 3.582470 2.946559 3.425223 4.429017 18 C 3.202333 3.719857 4.029653 4.622993 5.025357 19 O 3.480301 4.657795 4.899846 4.899922 4.657812 20 H 4.198022 4.994522 3.472504 2.414207 3.329959 21 H 3.690662 3.328597 2.414005 3.473527 4.995213 22 O 3.605677 3.738831 4.630543 5.611011 6.025804 23 O 4.409890 6.025871 5.610474 4.630112 3.739159 11 12 13 14 15 11 H 0.000000 12 H 2.463594 0.000000 13 H 4.747524 4.121430 0.000000 14 H 4.121412 4.747483 2.253893 0.000000 15 C 3.250797 4.020765 5.712802 5.245388 0.000000 16 C 3.805311 4.219232 4.775743 4.446269 1.496926 17 C 4.219319 3.804665 4.445953 4.776069 2.303917 18 C 4.020460 3.250102 5.245299 5.712935 2.273063 19 O 3.456914 3.456913 5.954164 5.954184 1.409554 20 H 4.252940 4.988535 4.793433 4.093665 2.267945 21 H 4.988491 4.251981 4.093216 4.793876 3.379255 22 O 4.700095 3.336970 5.722020 6.539476 3.404317 23 O 3.338037 4.700782 6.539388 5.722015 1.217141 16 17 18 19 20 16 C 0.000000 17 C 1.349390 0.000000 18 C 2.303919 1.496928 0.000000 19 O 2.356207 2.356206 1.409552 0.000000 20 H 1.090232 2.216798 3.379257 3.382954 0.000000 21 H 2.216799 1.090233 2.267945 3.382952 2.760942 22 O 3.505173 2.507134 1.217142 2.241946 4.565236 23 O 2.507133 3.505171 3.404315 2.241945 2.926419 21 22 23 21 H 0.000000 22 O 2.926417 0.000000 23 O 4.565235 4.446833 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692692 0.7127641 0.5777399 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2868187476 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.874512390703E-01 A.U. after 11 cycles Convg = 0.6198D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=3.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.26D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.22D-04 Max=7.61D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.40D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.58D-05 Max=2.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.64D-06 Max=5.44D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.31D-07 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.13D-07 Max=8.74D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.74D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.93D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315171 -0.000004215 0.000827407 2 6 -0.000787478 -0.000004281 0.000399514 3 6 -0.000786908 0.000004175 0.000399111 4 6 -0.001314750 0.000003475 0.000827268 5 6 -0.001372785 -0.000002801 0.000873430 6 6 -0.001372894 0.000001864 0.000873418 7 1 -0.000128817 0.000001510 0.000084629 8 1 -0.000016344 0.000003883 0.000056424 9 1 -0.000016216 -0.000003957 0.000056408 10 1 -0.000128760 -0.000001586 0.000084618 11 1 -0.000133172 -0.000001066 0.000086962 12 1 -0.000133177 0.000000964 0.000086953 13 1 -0.000065877 -0.000000005 -0.000021163 14 1 -0.000065797 0.000000093 -0.000021278 15 6 0.000893513 -0.000000787 -0.000529923 16 6 0.001799823 0.000004815 -0.001343416 17 6 0.001799802 -0.000004231 -0.001343390 18 6 0.000893527 0.000001252 -0.000529931 19 8 0.000506687 0.000000268 -0.000078489 20 1 0.000200301 -0.000005362 -0.000148779 21 1 0.000200287 0.000005419 -0.000148779 22 8 0.000672209 0.000021831 -0.000245525 23 8 0.000671997 -0.000021258 -0.000245470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799823 RMS 0.000607372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 8.02167 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782545 -1.409702 0.574380 2 6 0 -2.637857 -0.761233 -0.447952 3 6 0 -2.638167 0.760735 -0.447522 4 6 0 -1.783088 1.408978 0.575148 5 6 0 -1.056319 0.723842 1.472488 6 6 0 -1.056045 -0.724773 1.472097 7 1 0 -1.787332 -2.511219 0.562297 8 1 0 -2.313822 -1.128680 -1.461502 9 1 0 -2.314317 1.128886 -1.460875 10 1 0 -1.788290 2.510498 0.563653 11 1 0 -0.438280 1.231187 2.229398 12 1 0 -0.437818 -1.232294 2.228737 13 1 0 -3.691864 -1.127585 -0.300806 14 1 0 -3.692319 1.126572 -0.300132 15 6 0 1.565952 1.136825 -0.354951 16 6 0 0.611135 0.674705 -1.411215 17 6 0 0.611360 -0.674617 -1.411083 18 6 0 1.566336 -1.136213 -0.354731 19 8 0 2.137783 0.000460 0.252066 20 1 0 0.043729 1.380270 -2.018546 21 1 0 0.044188 -1.380492 -2.018273 22 8 0 1.922909 -2.222955 0.061477 23 8 0 1.922156 2.223766 0.061051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482307 0.000000 3 C 2.546993 1.521968 0.000000 4 C 2.818680 2.546995 1.482307 0.000000 5 C 2.426111 2.897379 2.487980 1.342692 0.000000 6 C 1.342693 2.487981 2.897375 2.426109 1.448616 7 H 1.101593 2.192360 3.528361 3.920220 3.439251 8 H 2.122745 1.125743 2.168696 3.296867 3.690725 9 H 3.296889 2.168696 1.125743 2.122745 3.217334 10 H 3.920220 3.528362 2.192359 1.101593 2.133988 11 H 3.394176 3.997010 3.496675 2.139314 1.101038 12 H 2.139313 3.496675 3.997007 3.394175 2.186533 13 H 2.119208 1.125521 2.167384 3.293155 3.676745 14 H 3.293129 2.167384 1.125521 2.119205 3.202010 15 C 4.308235 4.613381 4.221923 3.486434 3.222793 16 C 3.743934 3.680454 3.390290 3.196419 3.331450 17 C 3.195809 3.390064 3.680776 3.744311 3.612731 18 C 3.486122 4.221912 4.613553 4.308284 3.698223 19 O 4.178686 4.886404 4.886424 4.178700 3.494997 20 H 4.224037 3.774084 3.169307 3.172591 3.718646 21 H 3.171696 3.169031 3.774538 4.224442 4.221937 22 O 3.828163 4.816299 5.474021 5.214327 4.421580 23 O 5.214443 5.473850 4.816187 3.828448 3.621222 6 7 8 9 10 6 C 0.000000 7 H 2.133988 0.000000 8 H 3.217320 2.506864 0.000000 9 H 3.690749 4.197773 2.257566 0.000000 10 H 3.439250 5.021717 4.197744 2.506845 0.000000 11 H 2.186531 4.313324 4.765436 4.141027 2.496773 12 H 1.101039 2.496770 4.141013 4.765465 4.313325 13 H 3.202028 2.507316 1.801726 2.887049 4.196014 14 H 3.676713 4.195984 2.887074 1.801727 2.507330 15 C 3.698449 5.039254 4.627053 4.034801 3.739218 16 C 3.612688 4.449438 3.436583 2.960915 3.609360 17 C 3.330988 3.608470 2.960643 3.437251 4.450041 18 C 3.222338 3.738806 4.034926 4.627494 5.039390 19 O 3.494994 4.670258 4.901843 4.901909 4.670271 20 H 4.222002 5.015697 3.487575 2.436098 3.361765 21 H 3.717951 3.360409 2.435902 3.488584 5.016385 22 O 3.620575 3.754971 4.633227 5.613063 6.035790 23 O 4.422061 6.035862 5.612538 4.632789 3.755295 11 12 13 14 15 11 H 0.000000 12 H 2.463481 0.000000 13 H 4.748847 4.122908 0.000000 14 H 4.122892 4.748811 2.254157 0.000000 15 C 3.271806 4.037730 5.724955 5.258567 0.000000 16 C 3.829492 4.241014 4.795525 4.467483 1.496971 17 C 4.241101 3.828846 4.467173 4.795847 2.303906 18 C 4.037424 3.271111 5.258484 5.725088 2.273038 19 O 3.472842 3.472842 5.963467 5.963484 1.409534 20 H 4.277802 5.009670 4.816080 4.120118 2.268033 21 H 5.009626 4.276843 4.119678 4.816520 3.379244 22 O 4.712345 3.354319 5.732082 6.548349 3.404256 23 O 3.355384 4.713034 6.548261 5.732070 1.217120 16 17 18 19 20 16 C 0.000000 17 C 1.349323 0.000000 18 C 2.303908 1.496973 0.000000 19 O 2.356218 2.356218 1.409532 0.000000 20 H 1.090239 2.216704 3.379245 3.382989 0.000000 21 H 2.216706 1.090239 2.268033 3.382988 2.760762 22 O 3.505140 2.507178 1.217120 2.241891 4.565199 23 O 2.507177 3.505138 3.404254 2.241890 2.926551 21 22 23 21 H 0.000000 22 O 2.926549 0.000000 23 O 4.565198 4.446722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664555 0.7074042 0.5749069 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7210119076 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.878361653761E-01 A.U. after 11 cycles Convg = 0.5460D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.23D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.16D-04 Max=7.64D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.39D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.55D-05 Max=2.64D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=5.39D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.27D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.12D-07 Max=8.48D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.97D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.34D-09 Max=9.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001241264 -0.000002308 0.000780332 2 6 -0.000738177 -0.000004061 0.000374593 3 6 -0.000737651 0.000003939 0.000374215 4 6 -0.001240815 0.000001607 0.000780138 5 6 -0.001348969 -0.000002451 0.000868094 6 6 -0.001349114 0.000001537 0.000868127 7 1 -0.000119185 0.000001208 0.000077727 8 1 -0.000016150 0.000003364 0.000053075 9 1 -0.000016039 -0.000003435 0.000053057 10 1 -0.000119126 -0.000001277 0.000077708 11 1 -0.000132595 -0.000001066 0.000087178 12 1 -0.000132605 0.000000967 0.000087176 13 1 -0.000061575 0.000000210 -0.000019418 14 1 -0.000061500 -0.000000129 -0.000019517 15 6 0.000854113 -0.000001230 -0.000509338 16 6 0.001712924 0.000004877 -0.001268825 17 6 0.001712942 -0.000004300 -0.001268841 18 6 0.000854145 0.000001678 -0.000509385 19 8 0.000482804 0.000000260 -0.000085419 20 1 0.000191147 -0.000005168 -0.000140108 21 1 0.000191147 0.000005225 -0.000140117 22 8 0.000657860 0.000019194 -0.000260261 23 8 0.000657681 -0.000018641 -0.000260190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712942 RMS 0.000581604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 8.28047 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792189 -1.409716 0.580504 2 6 0 -2.643595 -0.761228 -0.445035 3 6 0 -2.643901 0.760728 -0.444608 4 6 0 -1.792729 1.408986 0.581271 5 6 0 -1.067040 0.723834 1.479391 6 6 0 -1.066767 -0.724772 1.479001 7 1 0 -1.798260 -2.511222 0.569444 8 1 0 -2.315013 -1.128542 -1.457202 9 1 0 -2.315498 1.128742 -1.456579 10 1 0 -1.799212 2.510496 0.570798 11 1 0 -0.450842 1.231131 2.237806 12 1 0 -0.450382 -1.232248 2.237144 13 1 0 -3.698162 -1.127690 -0.302469 14 1 0 -3.698611 1.126685 -0.301803 15 6 0 1.572674 1.136815 -0.358925 16 6 0 0.624473 0.674677 -1.421180 17 6 0 0.624699 -0.674585 -1.421049 18 6 0 1.573058 -1.136199 -0.358705 19 8 0 2.140706 0.000462 0.251626 20 1 0 0.060891 1.380199 -2.032120 21 1 0 0.061350 -1.380415 -2.031847 22 8 0 1.926849 -2.222906 0.059903 23 8 0 1.926096 2.223720 0.059478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482281 0.000000 3 C 2.546978 1.521957 0.000000 4 C 2.818702 2.546980 1.482281 0.000000 5 C 2.426082 2.897301 2.487896 1.342639 0.000000 6 C 1.342640 2.487896 2.897298 2.426080 1.448606 7 H 1.101578 2.192313 3.528324 3.920230 3.439226 8 H 2.122417 1.125775 2.168608 3.296544 3.689488 9 H 3.296564 2.168608 1.125775 2.122417 3.215979 10 H 3.920230 3.528325 2.192312 1.101578 2.133958 11 H 3.394103 3.996910 3.496588 2.139252 1.101019 12 H 2.139252 3.496588 3.996908 3.394102 2.186484 13 H 2.119413 1.125491 2.167440 3.293387 3.677767 14 H 3.293364 2.167439 1.125492 2.119411 3.203141 15 C 4.323153 4.624598 4.234181 3.504851 3.243154 16 C 3.767187 3.700669 3.412238 3.223644 3.358117 17 C 3.223039 3.412016 3.700987 3.767560 3.637321 18 C 3.504542 4.234173 4.624766 4.323199 3.715971 19 O 4.190994 4.894389 4.894406 4.191004 3.510030 20 H 4.247745 3.797209 3.196848 3.204145 3.746166 21 H 3.203256 3.196575 3.797659 4.248147 4.246166 22 O 3.842336 4.824979 5.481639 5.224722 4.434140 23 O 5.224842 5.481471 4.824865 3.842618 3.636575 6 7 8 9 10 6 C 0.000000 7 H 2.133958 0.000000 8 H 3.215966 2.507216 0.000000 9 H 3.689509 4.197814 2.257285 0.000000 10 H 3.439225 5.021718 4.197789 2.507200 0.000000 11 H 2.186482 4.313255 4.764061 4.139554 2.496756 12 H 1.101020 2.496753 4.139542 4.764087 4.313256 13 H 3.203157 2.506794 1.801807 2.887077 4.195831 14 H 3.677739 4.195805 2.887099 1.801808 2.506807 15 C 3.716198 5.053043 4.631649 4.040148 3.757792 16 C 3.637279 4.470143 3.448692 2.975039 3.634894 17 C 3.357657 3.634010 2.974776 3.449349 4.470742 18 C 3.242702 3.757384 4.040279 4.632080 5.053174 19 O 3.510028 4.682416 4.903894 4.903951 4.682424 20 H 4.246232 5.036639 3.502747 2.457988 3.393042 21 H 3.745473 3.391694 2.457796 3.503743 5.037325 22 O 3.635929 3.770835 4.636015 5.615227 6.045629 23 O 4.434623 6.045707 5.614712 4.635572 3.771155 11 12 13 14 15 11 H 0.000000 12 H 2.463379 0.000000 13 H 4.749960 4.124154 0.000000 14 H 4.124140 4.749928 2.254376 0.000000 15 C 3.293406 4.055217 5.736975 5.271604 0.000000 16 C 3.854105 4.263216 4.815103 4.488471 1.497011 17 C 4.263303 3.853461 4.488168 4.815423 2.303895 18 C 4.054910 3.292715 5.271527 5.737106 2.273014 19 O 3.489352 3.489354 5.972614 5.972628 1.409514 20 H 4.303064 5.031192 4.838561 4.146338 2.268106 21 H 5.031148 4.302106 4.145908 4.838999 3.379233 22 O 4.725151 3.372389 5.742086 6.557164 3.404201 23 O 3.373452 4.725843 6.557075 5.742068 1.217100 16 17 18 19 20 16 C 0.000000 17 C 1.349262 0.000000 18 C 2.303897 1.497013 0.000000 19 O 2.356227 2.356227 1.409513 0.000000 20 H 1.090244 2.216624 3.379235 3.383016 0.000000 21 H 2.216625 1.090245 2.268106 3.383015 2.760614 22 O 3.505108 2.507212 1.217100 2.241843 4.565164 23 O 2.507210 3.505106 3.404199 2.241842 2.926653 21 22 23 21 H 0.000000 22 O 2.926653 0.000000 23 O 4.565163 4.446627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636604 0.7020878 0.5720751 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1582581008 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.882044484238E-01 A.U. after 11 cycles Convg = 0.5405D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.47D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.21D-03 Max=3.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.10D-04 Max=7.66D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=2.57D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.23D-07 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.11D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.21D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.33D-09 Max=9.87D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001172889 -0.000000735 0.000736621 2 6 -0.000692389 -0.000003882 0.000351150 3 6 -0.000691906 0.000003749 0.000350801 4 6 -0.001172417 0.000000070 0.000736382 5 6 -0.001321300 -0.000002008 0.000857524 6 6 -0.001321477 0.000001118 0.000857602 7 1 -0.000110588 0.000000979 0.000071597 8 1 -0.000015780 0.000002923 0.000050000 9 1 -0.000015682 -0.000002991 0.000049981 10 1 -0.000110522 -0.000001042 0.000071568 11 1 -0.000131354 -0.000001077 0.000086672 12 1 -0.000131373 0.000000980 0.000086679 13 1 -0.000057559 0.000000395 -0.000017992 14 1 -0.000057491 -0.000000323 -0.000018079 15 6 0.000816321 -0.000001614 -0.000488898 16 6 0.001628893 0.000004876 -0.001197043 17 6 0.001628945 -0.000004305 -0.001197098 18 6 0.000816379 0.000002052 -0.000488967 19 8 0.000460835 0.000000243 -0.000091560 20 1 0.000182134 -0.000004971 -0.000131739 21 1 0.000182140 0.000005030 -0.000131752 22 8 0.000643618 0.000016819 -0.000271770 23 8 0.000643461 -0.000016288 -0.000271677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628945 RMS 0.000556669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 8.53927 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801727 -1.409724 0.586550 2 6 0 -2.649227 -0.761223 -0.442176 3 6 0 -2.649530 0.760722 -0.441752 4 6 0 -1.802263 1.408988 0.587314 5 6 0 -1.078002 0.723824 1.486506 6 6 0 -1.077731 -0.724770 1.486116 7 1 0 -1.808878 -2.511217 0.576339 8 1 0 -2.316236 -1.128428 -1.452970 9 1 0 -2.316712 1.128622 -1.452349 10 1 0 -1.809823 2.510485 0.577689 11 1 0 -0.463806 1.231080 2.246542 12 1 0 -0.463347 -1.232206 2.245882 13 1 0 -3.704333 -1.127775 -0.304090 14 1 0 -3.704778 1.126778 -0.303432 15 6 0 1.579393 1.136805 -0.362911 16 6 0 0.637730 0.674653 -1.431008 17 6 0 0.637957 -0.674555 -1.430877 18 6 0 1.579778 -1.136186 -0.362692 19 8 0 2.143628 0.000464 0.251129 20 1 0 0.077972 1.380143 -2.045496 21 1 0 0.078432 -1.380354 -2.045225 22 8 0 1.930878 -2.222865 0.058193 23 8 0 1.930124 2.223682 0.057768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482258 0.000000 3 C 2.546961 1.521946 0.000000 4 C 2.818713 2.546963 1.482258 0.000000 5 C 2.426052 2.897228 2.487818 1.342591 0.000000 6 C 1.342592 2.487819 2.897226 2.426050 1.448595 7 H 1.101564 2.192268 3.528285 3.920227 3.439197 8 H 2.122142 1.125800 2.168533 3.296272 3.688439 9 H 3.296289 2.168532 1.125800 2.122143 3.214831 10 H 3.920227 3.528286 2.192267 1.101564 2.133932 11 H 3.394032 3.996817 3.496506 2.139196 1.101000 12 H 2.139195 3.496506 3.996815 3.394032 2.186437 13 H 2.119586 1.125467 2.167484 3.293576 3.678624 14 H 3.293556 2.167483 1.125468 2.119584 3.204091 15 C 4.338002 4.635734 4.246345 3.523153 3.263839 16 C 3.790266 3.720701 3.433964 3.250606 3.384973 17 C 3.250006 3.433747 3.721015 3.790636 3.662117 18 C 3.522849 4.246340 4.635899 4.338044 3.734028 19 O 4.203208 4.902275 4.902289 4.203215 3.525380 20 H 4.271334 3.820170 3.224119 3.235399 3.773867 21 H 3.234517 3.223851 3.820616 4.271733 4.270600 22 O 3.856514 4.833646 5.489250 5.235138 4.447068 23 O 5.235261 5.489086 4.833529 3.856793 3.652353 6 7 8 9 10 6 C 0.000000 7 H 2.133932 0.000000 8 H 3.214819 2.507511 0.000000 9 H 3.688457 4.197845 2.257050 0.000000 10 H 3.439196 5.021702 4.197823 2.507496 0.000000 11 H 2.186436 4.313188 4.762895 4.138304 2.496740 12 H 1.101000 2.496737 4.138293 4.762918 4.313189 13 H 3.204105 2.506355 1.801871 2.887096 4.195669 14 H 3.678599 4.195645 2.887115 1.801871 2.506366 15 C 3.734256 5.066620 4.636318 4.045563 3.776044 16 C 3.662076 4.490557 3.460853 2.989193 3.660008 17 C 3.384516 3.659131 2.988937 3.461499 4.491151 18 C 3.263389 3.775643 4.045701 4.636739 5.066747 19 O 3.525380 4.694316 4.905990 4.906038 4.694318 20 H 4.270666 5.057361 3.517989 2.479838 3.423820 21 H 3.773178 3.422483 2.479651 3.518974 5.058044 22 O 3.651709 3.786476 4.638899 5.617493 6.055354 23 O 4.447554 6.055437 5.616987 4.638451 3.786790 11 12 13 14 15 11 H 0.000000 12 H 2.463286 0.000000 13 H 4.750888 4.125197 0.000000 14 H 4.125185 4.750860 2.254553 0.000000 15 C 3.315539 4.073181 5.748874 5.284515 0.000000 16 C 3.879094 4.285790 4.834481 4.509237 1.497046 17 C 4.285876 3.878453 4.508940 4.834798 2.303884 18 C 4.072872 3.314851 5.284443 5.749004 2.272991 19 O 3.506394 3.506399 5.981625 5.981636 1.409495 20 H 4.328665 5.053051 4.860862 4.172311 2.268165 21 H 5.053006 4.327710 4.171890 4.861299 3.379224 22 O 4.738472 3.391121 5.752050 6.565934 3.404152 23 O 3.392181 4.739167 6.565845 5.752024 1.217080 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 C 2.303886 1.497047 0.000000 19 O 2.356234 2.356234 1.409494 0.000000 20 H 1.090248 2.216557 3.379225 3.383036 0.000000 21 H 2.216558 1.090249 2.268166 3.383035 2.760496 22 O 3.505076 2.507237 1.217080 2.241802 4.565132 23 O 2.507235 3.505074 3.404151 2.241801 2.926730 21 22 23 21 H 0.000000 22 O 2.926730 0.000000 23 O 4.565130 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608905 0.6968147 0.5692432 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.5987091228 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.885566051130E-01 A.U. after 11 cycles Convg = 0.5642D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.05D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.19D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=8.04D-04 Max=7.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=2.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=5.29D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-07 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.47D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.97D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001109377 0.000000578 0.000695796 2 6 -0.000649952 -0.000003739 0.000329152 3 6 -0.000649510 0.000003595 0.000328827 4 6 -0.001108874 -0.000001209 0.000695507 5 6 -0.001290182 -0.000001484 0.000842288 6 6 -0.001290386 0.000000625 0.000842402 7 1 -0.000102872 0.000000809 0.000066120 8 1 -0.000015303 0.000002550 0.000047168 9 1 -0.000015218 -0.000002615 0.000047147 10 1 -0.000102803 -0.000000867 0.000066084 11 1 -0.000129521 -0.000001094 0.000085535 12 1 -0.000129547 0.000001001 0.000085548 13 1 -0.000053815 0.000000555 -0.000016802 14 1 -0.000053752 -0.000000490 -0.000016876 15 6 0.000780012 -0.000001967 -0.000468571 16 6 0.001547544 0.000004830 -0.001127896 17 6 0.001547622 -0.000004268 -0.001127980 18 6 0.000780085 0.000002387 -0.000468663 19 8 0.000440700 0.000000231 -0.000096969 20 1 0.000173274 -0.000004776 -0.000123671 21 1 0.000173288 0.000004835 -0.000123688 22 8 0.000629370 0.000014684 -0.000280290 23 8 0.000629220 -0.000014172 -0.000280169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547622 RMS 0.000532449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 8.79806 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811175 -1.409727 0.592525 2 6 0 -2.654765 -0.761219 -0.439375 3 6 0 -2.655064 0.760716 -0.438953 4 6 0 -1.811706 1.408986 0.593286 5 6 0 -1.089184 0.723814 1.493804 6 6 0 -1.088914 -0.724767 1.493416 7 1 0 -1.819228 -2.511207 0.583010 8 1 0 -2.317483 -1.128334 -1.448797 9 1 0 -2.317950 1.128522 -1.448180 10 1 0 -1.820165 2.510468 0.584357 11 1 0 -0.477132 1.231033 2.255566 12 1 0 -0.476677 -1.232169 2.254907 13 1 0 -3.710392 -1.127843 -0.305682 14 1 0 -3.710831 1.126851 -0.305031 15 6 0 1.586113 1.136796 -0.366905 16 6 0 0.650904 0.674630 -1.440694 17 6 0 0.651131 -0.674528 -1.440564 18 6 0 1.586499 -1.136173 -0.366687 19 8 0 2.146557 0.000465 0.250574 20 1 0 0.094960 1.380100 -2.058665 21 1 0 0.095422 -1.380305 -2.058395 22 8 0 1.934999 -2.222830 0.056354 23 8 0 1.934244 2.223651 0.055931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482236 0.000000 3 C 2.546943 1.521935 0.000000 4 C 2.818713 2.546944 1.482236 0.000000 5 C 2.426020 2.897162 2.487749 1.342547 0.000000 6 C 1.342548 2.487749 2.897159 2.426019 1.448581 7 H 1.101550 2.192225 3.528245 3.920214 3.439167 8 H 2.121915 1.125819 2.168469 3.296044 3.687557 9 H 3.296059 2.168468 1.125818 2.121916 3.213865 10 H 3.920214 3.528245 2.192225 1.101550 2.133908 11 H 3.393964 3.996731 3.496429 2.139142 1.100981 12 H 2.139142 3.496429 3.996729 3.393964 2.186392 13 H 2.119730 1.125448 2.167518 3.293729 3.679336 14 H 3.293710 2.167517 1.125448 2.119728 3.204884 15 C 4.352799 4.646802 4.258428 3.541360 3.284815 16 C 3.813182 3.740555 3.455477 3.277316 3.411980 17 C 3.276724 3.455264 3.740866 3.813548 3.687082 18 C 3.541060 4.258427 4.646963 4.352836 3.752367 19 O 4.215355 4.910080 4.910091 4.215356 3.541027 20 H 4.294798 3.842959 3.251113 3.266352 3.801703 21 H 3.265479 3.250850 3.843402 4.295194 4.295198 22 O 3.870716 4.842313 5.496868 5.245587 4.460343 23 O 5.245716 5.496706 4.842193 3.870991 3.668529 6 7 8 9 10 6 C 0.000000 7 H 2.133908 0.000000 8 H 3.213855 2.507755 0.000000 9 H 3.687574 4.197867 2.256857 0.000000 10 H 3.439166 5.021675 4.197847 2.507742 0.000000 11 H 2.186391 4.313122 4.761912 4.137252 2.496724 12 H 1.100981 2.496722 4.137242 4.761933 4.313123 13 H 3.204897 2.505987 1.801918 2.887106 4.195525 14 H 3.679314 4.195503 2.887123 1.801918 2.505997 15 C 3.752597 5.080021 4.641052 4.051041 3.794023 16 C 3.687042 4.510708 3.473048 3.003360 3.684741 17 C 3.411527 3.683872 3.003111 3.473686 4.511298 18 C 3.284368 3.793628 4.051185 4.641465 5.080141 19 O 3.541029 4.706002 4.908126 4.908167 4.705997 20 H 4.295265 5.077876 3.533279 2.501623 3.454128 21 H 3.801018 3.452803 2.501441 3.534253 5.078555 22 O 3.667886 3.801940 4.641875 5.619855 6.064994 23 O 4.460832 6.065084 5.619358 4.641424 3.802248 11 12 13 14 15 11 H 0.000000 12 H 2.463202 0.000000 13 H 4.751658 4.126065 0.000000 14 H 4.126054 4.751633 2.254694 0.000000 15 C 3.338145 4.091576 5.760669 5.297315 0.000000 16 C 3.904406 4.308688 4.853665 4.529787 1.497076 17 C 4.308772 3.903770 4.529496 4.853979 2.303873 18 C 4.091264 3.337463 5.297249 5.760797 2.272969 19 O 3.523922 3.523931 5.990521 5.990529 1.409477 20 H 4.354549 5.075196 4.882973 4.198025 2.268212 21 H 5.075151 4.353598 4.197613 4.883408 3.379215 22 O 4.752271 3.410458 5.761988 6.574676 3.404109 23 O 3.411512 4.752970 6.574586 5.761956 1.217061 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 C 2.303875 1.497078 0.000000 19 O 2.356240 2.356239 1.409476 0.000000 20 H 1.090251 2.216500 3.379217 3.383050 0.000000 21 H 2.216500 1.090252 2.268213 3.383049 2.760405 22 O 3.505044 2.507254 1.217062 2.241767 4.565101 23 O 2.507252 3.505042 3.404108 2.241766 2.926783 21 22 23 21 H 0.000000 22 O 2.926783 0.000000 23 O 4.565100 4.446481 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581517 0.6915840 0.5664095 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0424578904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.888930835301E-01 A.U. after 11 cycles Convg = 0.5642D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.17D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.99D-04 Max=7.71D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.41D-05 Max=2.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-06 Max=5.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-07 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.10D-07 Max=8.46D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=7.58D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001050110 0.000001679 0.000657405 2 6 -0.000610701 -0.000003627 0.000308573 3 6 -0.000610294 0.000003474 0.000308268 4 6 -0.001049580 -0.000002278 0.000657075 5 6 -0.001256017 -0.000000931 0.000822961 6 6 -0.001256247 0.000000102 0.000823111 7 1 -0.000095922 0.000000686 0.000061203 8 1 -0.000014775 0.000002235 0.000044553 9 1 -0.000014702 -0.000002296 0.000044530 10 1 -0.000095846 -0.000000739 0.000061160 11 1 -0.000127154 -0.000001115 0.000083845 12 1 -0.000127186 0.000001027 0.000083864 13 1 -0.000050332 0.000000692 -0.000015785 14 1 -0.000050274 -0.000000632 -0.000015847 15 6 0.000745046 -0.000002264 -0.000448374 16 6 0.001468740 0.000004743 -0.001061266 17 6 0.001468835 -0.000004193 -0.001061366 18 6 0.000745129 0.000002668 -0.000448482 19 8 0.000422278 0.000000221 -0.000101697 20 1 0.000164587 -0.000004584 -0.000115904 21 1 0.000164605 0.000004643 -0.000115923 22 8 0.000615035 0.000012793 -0.000286029 23 8 0.000614884 -0.000012303 -0.000285873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468835 RMS 0.000508859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 9.05686 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820550 -1.409727 0.598434 2 6 0 -2.660221 -0.761214 -0.436625 3 6 0 -2.660516 0.760710 -0.436206 4 6 0 -1.821076 1.408980 0.599192 5 6 0 -1.100567 0.723803 1.501260 6 6 0 -1.100300 -0.724764 1.500873 7 1 0 -1.829349 -2.511192 0.589485 8 1 0 -2.318748 -1.128258 -1.444679 9 1 0 -2.319208 1.128441 -1.444065 10 1 0 -1.830278 2.510447 0.590826 11 1 0 -0.490785 1.230990 2.264834 12 1 0 -0.490334 -1.232136 2.264178 13 1 0 -3.716351 -1.127894 -0.307256 14 1 0 -3.716785 1.126908 -0.306611 15 6 0 1.592837 1.136787 -0.370905 16 6 0 0.663993 0.674611 -1.450237 17 6 0 0.664221 -0.674504 -1.450108 18 6 0 1.593224 -1.136161 -0.370688 19 8 0 2.149502 0.000467 0.249962 20 1 0 0.111845 1.380068 -2.071618 21 1 0 0.112309 -1.380268 -2.071351 22 8 0 1.939215 -2.222802 0.054396 23 8 0 1.938459 2.223626 0.053974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482216 0.000000 3 C 2.546923 1.521924 0.000000 4 C 2.818707 2.546925 1.482215 0.000000 5 C 2.425988 2.897101 2.487685 1.342508 0.000000 6 C 1.342509 2.487686 2.897099 2.425987 1.448567 7 H 1.101537 2.192184 3.528204 3.920193 3.439135 8 H 2.121730 1.125832 2.168415 3.295856 3.686822 9 H 3.295870 2.168415 1.125832 2.121730 3.213061 10 H 3.920193 3.528205 2.192184 1.101537 2.133885 11 H 3.393899 3.996650 3.496357 2.139093 1.100962 12 H 2.139092 3.496357 3.996648 3.393898 2.186350 13 H 2.119850 1.125433 2.167542 3.293849 3.679924 14 H 3.293832 2.167542 1.125434 2.119848 3.205541 15 C 4.367558 4.657814 4.270446 3.559492 3.306053 16 C 3.835944 3.760239 3.476785 3.303790 3.439103 17 C 3.303205 3.476576 3.760547 3.836305 3.712184 18 C 3.559198 4.270448 4.657973 4.367591 3.770963 19 O 4.227456 4.917824 4.917831 4.227453 3.556952 20 H 4.318135 3.865572 3.277829 3.297006 3.829633 21 H 3.296144 3.277572 3.866011 4.318528 4.319923 22 O 3.884959 4.850995 5.504504 5.256086 4.473944 23 O 5.256219 5.504345 4.850873 3.885230 3.685076 6 7 8 9 10 6 C 0.000000 7 H 2.133885 0.000000 8 H 3.213051 2.507955 0.000000 9 H 3.686837 4.197883 2.256699 0.000000 10 H 3.439135 5.021640 4.197864 2.507943 0.000000 11 H 2.186349 4.313059 4.761091 4.136373 2.496709 12 H 1.100963 2.496706 4.136364 4.761110 4.313060 13 H 3.205552 2.505681 1.801950 2.887107 4.195396 14 H 3.679903 4.195376 2.887123 1.801950 2.505690 15 C 3.771195 5.093276 4.645850 4.056580 3.811770 16 C 3.712146 4.530624 3.485271 3.017530 3.709127 17 C 3.438655 3.708268 3.017288 3.485900 4.531208 18 C 3.305610 3.811384 4.056728 4.646255 5.093390 19 O 3.556958 4.717516 4.910304 4.910338 4.717503 20 H 4.319989 5.098197 3.548597 2.523323 3.483993 21 H 3.828954 3.482682 2.523146 3.549561 5.098871 22 O 3.684435 3.817272 4.644944 5.622312 6.074577 23 O 4.474436 6.074673 5.621824 4.644490 3.817572 11 12 13 14 15 11 H 0.000000 12 H 2.463126 0.000000 13 H 4.752289 4.126781 0.000000 14 H 4.126771 4.752266 2.254802 0.000000 15 C 3.361172 4.110360 5.772375 5.310021 0.000000 16 C 3.929990 4.331862 4.872662 4.550128 1.497103 17 C 4.331944 3.929360 4.549844 4.872975 2.303862 18 C 4.110046 3.360497 5.309960 5.772502 2.272948 19 O 3.541894 3.541907 5.999326 5.999330 1.409459 20 H 4.380663 5.097583 4.904888 4.223476 2.268248 21 H 5.097538 4.379718 4.223074 4.905323 3.379208 22 O 4.766510 3.430345 5.771919 6.583405 3.404071 23 O 3.431393 4.767214 6.583316 5.771880 1.217043 16 17 18 19 20 16 C 0.000000 17 C 1.349114 0.000000 18 C 2.303864 1.497104 0.000000 19 O 2.356243 2.356243 1.409458 0.000000 20 H 1.090253 2.216452 3.379209 3.383058 0.000000 21 H 2.216453 1.090254 2.268249 3.383057 2.760336 22 O 3.505012 2.507263 1.217044 2.241738 4.565073 23 O 2.507262 3.505010 3.404070 2.241737 2.926815 21 22 23 21 H 0.000000 22 O 2.926816 0.000000 23 O 4.565071 4.446428 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554496 0.6863946 0.5635726 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4895488882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.892142823861E-01 A.U. after 11 cycles Convg = 0.5591D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.15D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.94D-04 Max=7.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.37D-04 Max=1.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=2.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=5.19D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.11D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.09D-07 Max=8.45D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=7.62D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.31D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994570 0.000002605 0.000621103 2 6 -0.000574465 -0.000003533 0.000289358 3 6 -0.000574092 0.000003371 0.000289074 4 6 -0.000994014 -0.000003173 0.000620736 5 6 -0.001219185 -0.000000376 0.000800093 6 6 -0.001219439 -0.000000420 0.000800274 7 1 -0.000089626 0.000000599 0.000056761 8 1 -0.000014241 0.000001969 0.000042128 9 1 -0.000014181 -0.000002027 0.000042103 10 1 -0.000089546 -0.000000648 0.000056711 11 1 -0.000124315 -0.000001138 0.000081682 12 1 -0.000124352 0.000001054 0.000081705 13 1 -0.000047093 0.000000804 -0.000014883 14 1 -0.000047041 -0.000000750 -0.000014934 15 6 0.000711343 -0.000002521 -0.000428302 16 6 0.001392389 0.000004625 -0.000997074 17 6 0.001392496 -0.000004088 -0.000997186 18 6 0.000711442 0.000002914 -0.000428428 19 8 0.000405425 0.000000207 -0.000105786 20 1 0.000156086 -0.000004395 -0.000108435 21 1 0.000156108 0.000004454 -0.000108455 22 8 0.000600516 0.000011117 -0.000289215 23 8 0.000600356 -0.000010650 -0.000289031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392496 RMS 0.000485839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 9.31566 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829867 -1.409723 0.604285 2 6 0 -2.665608 -0.761210 -0.433922 3 6 0 -2.665899 0.760704 -0.433506 4 6 0 -1.830388 1.408972 0.605039 5 6 0 -1.112134 0.723792 1.508849 6 6 0 -1.111869 -0.724761 1.508464 7 1 0 -1.839276 -2.511175 0.595786 8 1 0 -2.320033 -1.128199 -1.440607 9 1 0 -2.320487 1.128376 -1.439998 10 1 0 -1.840196 2.510424 0.597121 11 1 0 -0.504733 1.230951 2.274310 12 1 0 -0.504286 -1.232107 2.273657 13 1 0 -3.722225 -1.127930 -0.308817 14 1 0 -3.722654 1.126951 -0.308177 15 6 0 1.599569 1.136779 -0.374908 16 6 0 0.676997 0.674593 -1.459633 17 6 0 0.677226 -0.674481 -1.459505 18 6 0 1.599956 -1.136149 -0.374692 19 8 0 2.152471 0.000468 0.249291 20 1 0 0.128618 1.380047 -2.084350 21 1 0 0.129084 -1.380240 -2.084085 22 8 0 1.943529 -2.222779 0.052327 23 8 0 1.942772 2.223607 0.051906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482197 0.000000 3 C 2.546903 1.521914 0.000000 4 C 2.818695 2.546904 1.482197 0.000000 5 C 2.425957 2.897046 2.487628 1.342472 0.000000 6 C 1.342473 2.487628 2.897043 2.425955 1.448553 7 H 1.101524 2.192145 3.528163 3.920167 3.439103 8 H 2.121580 1.125841 2.168371 3.295703 3.686216 9 H 3.295716 2.168370 1.125841 2.121581 3.212398 10 H 3.920167 3.528164 2.192144 1.101524 2.133865 11 H 3.393837 3.996575 3.496289 2.139046 1.100943 12 H 2.139045 3.496289 3.996573 3.393836 2.186309 13 H 2.119948 1.125422 2.167559 3.293942 3.680402 14 H 3.293926 2.167559 1.125422 2.119947 3.206079 15 C 4.382297 4.668788 4.282416 3.577567 3.327526 16 C 3.858562 3.779764 3.497900 3.330039 3.466309 17 C 3.329463 3.497696 3.780068 3.858917 3.737393 18 C 3.577279 4.282421 4.668944 4.382325 3.789794 19 O 4.239537 4.925527 4.925531 4.239528 3.573139 20 H 4.341341 3.888006 3.304270 3.327365 3.857618 21 H 3.326514 3.304019 3.888443 4.341731 4.344739 22 O 3.899261 4.859709 5.512172 5.266645 4.487852 23 O 5.266784 5.512016 4.859584 3.899528 3.701969 6 7 8 9 10 6 C 0.000000 7 H 2.133864 0.000000 8 H 3.212389 2.508116 0.000000 9 H 3.686230 4.197893 2.256575 0.000000 10 H 3.439102 5.021599 4.197875 2.508104 0.000000 11 H 2.186308 4.312999 4.760411 4.135646 2.496693 12 H 1.100944 2.496691 4.135637 4.760430 4.312999 13 H 3.206090 2.505427 1.801969 2.887102 4.195280 14 H 3.680383 4.195262 2.887117 1.801969 2.505436 15 C 3.790029 5.106415 4.650712 4.062182 3.829324 16 C 3.737356 4.550329 3.497515 3.031701 3.733199 17 C 3.465866 3.732352 3.031465 3.498136 4.550906 18 C 3.327088 3.828948 4.062334 4.651110 5.106522 19 O 3.573148 4.728895 4.912529 4.912557 4.728874 20 H 4.344805 5.118334 3.563930 2.544925 3.513441 21 H 3.856945 3.512145 2.544752 3.564885 5.119004 22 O 3.701331 3.832511 4.648110 5.624865 6.084126 23 O 4.488347 6.084229 5.624385 4.647653 3.832802 11 12 13 14 15 11 H 0.000000 12 H 2.463058 0.000000 13 H 4.752802 4.127366 0.000000 14 H 4.127357 4.752780 2.254882 0.000000 15 C 3.384569 4.129494 5.784010 5.322651 0.000000 16 C 3.955800 4.355271 4.891484 4.570274 1.497126 17 C 4.355350 3.955176 4.569996 4.891795 2.303852 18 C 4.129176 3.383902 5.322595 5.784136 2.272928 19 O 3.560269 3.560288 6.008062 6.008064 1.409442 20 H 4.406958 5.120170 4.926608 4.248664 2.268274 21 H 5.120123 4.406021 4.248273 4.927042 3.379201 22 O 4.781156 3.450730 5.781859 6.592139 3.404037 23 O 3.451771 4.781864 6.592049 5.781813 1.217026 16 17 18 19 20 16 C 0.000000 17 C 1.349074 0.000000 18 C 2.303853 1.497127 0.000000 19 O 2.356245 2.356245 1.409441 0.000000 20 H 1.090254 2.216413 3.379202 3.383060 0.000000 21 H 2.216413 1.090255 2.268275 3.383060 2.760287 22 O 3.504981 2.507267 1.217026 2.241714 4.565046 23 O 2.507266 3.504980 3.404037 2.241714 2.926830 21 22 23 21 H 0.000000 22 O 2.926831 0.000000 23 O 4.565045 4.446386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527894 0.6812451 0.5607306 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9399851529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.895205681032E-01 A.U. after 11 cycles Convg = 0.5712D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.13D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.89D-04 Max=7.77D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.36D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=2.28D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.41D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.07D-07 Max=1.01D-05 LinEq1: Iter= 8 NonCon= 11 RMS=1.08D-07 Max=8.43D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.66D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000942313 0.000003385 0.000586604 2 6 -0.000541065 -0.000003456 0.000271460 3 6 -0.000540726 0.000003288 0.000271196 4 6 -0.000941738 -0.000003924 0.000586209 5 6 -0.001180063 0.000000171 0.000774209 6 6 -0.001180340 -0.000000932 0.000774419 7 1 -0.000083895 0.000000538 0.000052726 8 1 -0.000013740 0.000001746 0.000039869 9 1 -0.000013690 -0.000001801 0.000039842 10 1 -0.000083809 -0.000000584 0.000052670 11 1 -0.000121064 -0.000001158 0.000079121 12 1 -0.000121107 0.000001080 0.000079148 13 1 -0.000044091 0.000000896 -0.000014050 14 1 -0.000044044 -0.000000848 -0.000014091 15 6 0.000678810 -0.000002729 -0.000408401 16 6 0.001318445 0.000004488 -0.000935272 17 6 0.001318560 -0.000003965 -0.000935399 18 6 0.000678917 0.000003108 -0.000408540 19 8 0.000390016 0.000000195 -0.000109245 20 1 0.000147788 -0.000004213 -0.000101267 21 1 0.000147812 0.000004271 -0.000101289 22 8 0.000585755 0.000009655 -0.000290064 23 8 0.000585580 -0.000009210 -0.000289854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318560 RMS 0.000463351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 9.57446 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839140 -1.409718 0.610081 2 6 0 -2.670940 -0.761205 -0.431262 3 6 0 -2.671228 0.760698 -0.430848 4 6 0 -1.839654 1.408961 0.610831 5 6 0 -1.123868 0.723781 1.516547 6 6 0 -1.123606 -0.724757 1.516164 7 1 0 -1.849042 -2.511155 0.601933 8 1 0 -2.321342 -1.128154 -1.436577 9 1 0 -2.321790 1.128325 -1.435971 10 1 0 -1.849952 2.510399 0.603261 11 1 0 -0.518942 1.230916 2.283955 12 1 0 -0.518501 -1.232081 2.283306 13 1 0 -3.728029 -1.127955 -0.310367 14 1 0 -3.728453 1.126981 -0.309732 15 6 0 1.606313 1.136771 -0.378911 16 6 0 0.689915 0.674577 -1.468882 17 6 0 0.690145 -0.674460 -1.468756 18 6 0 1.606701 -1.136137 -0.378697 19 8 0 2.155473 0.000470 0.248561 20 1 0 0.145273 1.380035 -2.096856 21 1 0 0.145742 -1.380222 -2.096595 22 8 0 1.947943 -2.222762 0.050154 23 8 0 1.947185 2.223593 0.049735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482179 0.000000 3 C 2.546882 1.521904 0.000000 4 C 2.818679 2.546884 1.482179 0.000000 5 C 2.425925 2.896995 2.487577 1.342440 0.000000 6 C 1.342440 2.487577 2.896993 2.425923 1.448538 7 H 1.101512 2.192107 3.528123 3.920137 3.439071 8 H 2.121463 1.125845 2.168334 3.295581 3.685722 9 H 3.295594 2.168333 1.125845 2.121464 3.211859 10 H 3.920137 3.528123 2.192106 1.101512 2.133845 11 H 3.393777 3.996505 3.496226 2.139001 1.100925 12 H 2.139001 3.496226 3.996503 3.393777 2.186271 13 H 2.120028 1.125414 2.167569 3.294010 3.680788 14 H 3.293995 2.167568 1.125414 2.120026 3.206514 15 C 4.397028 4.679738 4.294355 3.595604 3.349210 16 C 3.881043 3.799141 3.518837 3.356076 3.493568 17 C 3.355510 3.518638 3.799442 3.881393 3.762679 18 C 3.595323 4.294363 4.679891 4.397051 3.808839 19 O 4.251618 4.933211 4.933213 4.251603 3.589574 20 H 4.364416 3.910265 3.330442 3.357431 3.885624 21 H 3.356593 3.330197 3.910699 4.364801 4.369614 22 O 3.913637 4.868469 5.519886 5.277278 4.502049 23 O 5.277422 5.519733 4.868342 3.913899 3.719185 6 7 8 9 10 6 C 0.000000 7 H 2.133845 0.000000 8 H 3.211850 2.508243 0.000000 9 H 3.685737 4.197899 2.256479 0.000000 10 H 3.439070 5.021554 4.197882 2.508232 0.000000 11 H 2.186270 4.312941 4.759854 4.135050 2.496677 12 H 1.100926 2.496675 4.135041 4.759873 4.312942 13 H 3.206525 2.505220 1.801975 2.887089 4.195177 14 H 3.680769 4.195158 2.887105 1.801976 2.505229 15 C 3.809075 5.119463 4.655643 4.067854 3.846723 16 C 3.762645 4.569844 3.509780 3.045873 3.756985 17 C 3.493132 3.756151 3.045641 3.510394 4.570413 18 C 3.348777 3.846358 4.068009 4.656035 5.119562 19 O 3.589586 4.740176 4.914810 4.914834 4.740146 20 H 4.369682 5.138299 3.579270 2.566424 3.542496 21 H 3.884959 3.541218 2.566255 3.580216 5.138963 22 O 3.718551 3.847692 4.651380 5.627520 6.093664 23 O 4.502547 6.093775 5.627046 4.650923 3.847972 11 12 13 14 15 11 H 0.000000 12 H 2.462997 0.000000 13 H 4.753211 4.127839 0.000000 14 H 4.127830 4.753190 2.254936 0.000000 15 C 3.408288 4.148939 5.795592 5.335224 0.000000 16 C 3.981788 4.378873 4.910143 4.590237 1.497146 17 C 4.378949 3.981172 4.589966 4.910452 2.303841 18 C 4.148617 3.407631 5.335174 5.795717 2.272909 19 O 3.579012 3.579036 6.016755 6.016752 1.409426 20 H 4.433388 5.142914 4.948133 4.273594 2.268292 21 H 5.142865 4.432459 4.273213 4.948569 3.379195 22 O 4.796174 3.471565 5.791825 6.600892 3.404009 23 O 3.472597 4.796887 6.600802 5.791774 1.217009 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 C 2.303842 1.497147 0.000000 19 O 2.356246 2.356246 1.409425 0.000000 20 H 1.090255 2.216381 3.379196 3.383059 0.000000 21 H 2.216381 1.090255 2.268293 3.383059 2.760256 22 O 3.504951 2.507266 1.217010 2.241694 4.565021 23 O 2.507264 3.504950 3.404008 2.241694 2.926829 21 22 23 21 H 0.000000 22 O 2.926830 0.000000 23 O 4.565020 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): 1.1501759 0.6761337 0.5578818 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3937361823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.898122893133E-01 A.U. after 11 cycles Convg = 0.5467D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.48D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.12D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.84D-04 Max=7.80D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.23D-05 Max=2.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.10D-05 LinEq1: Iter= 7 NonCon= 46 RMS=8.03D-07 Max=9.99D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=7.70D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.30D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000892974 0.000004039 0.000553692 2 6 -0.000510343 -0.000003390 0.000254824 3 6 -0.000510035 0.000003217 0.000254581 4 6 -0.000892380 -0.000004550 0.000553271 5 6 -0.001139018 0.000000687 0.000745821 6 6 -0.001139314 -0.000001411 0.000746055 7 1 -0.000078647 0.000000498 0.000049035 8 1 -0.000013295 0.000001556 0.000037757 9 1 -0.000013254 -0.000001609 0.000037729 10 1 -0.000078558 -0.000000541 0.000048973 11 1 -0.000117453 -0.000001177 0.000076228 12 1 -0.000117501 0.000001103 0.000076259 13 1 -0.000041313 0.000000969 -0.000013254 14 1 -0.000041271 -0.000000926 -0.000013286 15 6 0.000647399 -0.000002902 -0.000388712 16 6 0.001246901 0.000004331 -0.000875862 17 6 0.001247013 -0.000003825 -0.000875984 18 6 0.000647514 0.000003266 -0.000388855 19 8 0.000375897 0.000000184 -0.000112087 20 1 0.000139708 -0.000004035 -0.000094401 21 1 0.000139732 0.000004092 -0.000094422 22 8 0.000570691 0.000008377 -0.000288802 23 8 0.000570501 -0.000007955 -0.000288559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247013 RMS 0.000441378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 9.83326 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848381 -1.409710 0.615825 2 6 0 -2.676233 -0.761202 -0.428639 3 6 0 -2.676518 0.760692 -0.428227 4 6 0 -1.848890 1.408948 0.616570 5 6 0 -1.135753 0.723769 1.524332 6 6 0 -1.135495 -0.724753 1.523951 7 1 0 -1.858675 -2.511134 0.607944 8 1 0 -2.322683 -1.128121 -1.432581 9 1 0 -2.323127 1.128286 -1.431979 10 1 0 -1.859573 2.510373 0.609263 11 1 0 -0.533384 1.230884 2.293735 12 1 0 -0.532948 -1.232059 2.293091 13 1 0 -3.733778 -1.127968 -0.311906 14 1 0 -3.734198 1.127000 -0.311275 15 6 0 1.613073 1.136764 -0.382913 16 6 0 0.702749 0.674564 -1.477983 17 6 0 0.702981 -0.674441 -1.477857 18 6 0 1.613462 -1.136126 -0.382700 19 8 0 2.158518 0.000471 0.247772 20 1 0 0.161806 1.380030 -2.109135 21 1 0 0.162277 -1.380211 -2.108876 22 8 0 1.952461 -2.222749 0.047886 23 8 0 1.951700 2.223583 0.047469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482163 0.000000 3 C 2.546862 1.521894 0.000000 4 C 2.818659 2.546863 1.482163 0.000000 5 C 2.425894 2.896949 2.487530 1.342410 0.000000 6 C 1.342411 2.487531 2.896947 2.425892 1.448522 7 H 1.101500 2.192070 3.528083 3.920104 3.439038 8 H 2.121372 1.125845 2.168304 3.295485 3.685327 9 H 3.295499 2.168303 1.125845 2.121373 3.211427 10 H 3.920105 3.528083 2.192069 1.101500 2.133827 11 H 3.393721 3.996440 3.496167 2.138959 1.100907 12 H 2.138959 3.496167 3.996438 3.393721 2.186236 13 H 2.120091 1.125409 2.167572 3.294058 3.681092 14 H 3.294042 2.167572 1.125409 2.120089 3.206862 15 C 4.411765 4.690683 4.306283 3.613618 3.371082 16 C 3.903395 3.818385 3.539611 3.381913 3.520853 17 C 3.381357 3.539417 3.818683 3.903739 3.788017 18 C 3.613345 4.306294 4.690834 4.411783 3.828076 19 O 4.263721 4.940900 4.940899 4.263700 3.606243 20 H 4.387358 3.932353 3.356353 3.387211 3.913619 21 H 3.386386 3.356115 3.932785 4.387739 4.394521 22 O 3.928102 4.877295 5.527662 5.287996 4.516517 23 O 5.288145 5.527512 4.877165 3.928357 3.736701 6 7 8 9 10 6 C 0.000000 7 H 2.133827 0.000000 8 H 3.211417 2.508340 0.000000 9 H 3.685342 4.197902 2.256408 0.000000 10 H 3.439038 5.021507 4.197885 2.508329 0.000000 11 H 2.186235 4.312887 4.759404 4.134568 2.496661 12 H 1.100907 2.496659 4.134559 4.759423 4.312887 13 H 3.206872 2.505052 1.801971 2.887072 4.195083 14 H 3.681073 4.195065 2.887087 1.801971 2.505061 15 C 3.828315 5.132445 4.660652 4.073607 3.863998 16 C 3.787985 4.589189 3.522069 3.060050 3.780514 17 C 3.520423 3.779694 3.059823 3.522677 4.589748 18 C 3.370655 3.863645 4.073764 4.661039 5.132535 19 O 3.606259 4.751392 4.917161 4.917181 4.751351 20 H 4.394589 5.158102 3.594611 2.587818 3.571181 21 H 3.912961 3.569922 2.587653 3.595549 5.158759 22 O 3.736072 3.862846 4.654766 5.630283 6.103211 23 O 4.517019 6.103330 5.629815 4.654309 3.863116 11 12 13 14 15 11 H 0.000000 12 H 2.462943 0.000000 13 H 4.753533 4.128214 0.000000 14 H 4.128205 4.753512 2.254968 0.000000 15 C 3.432285 4.168659 5.807139 5.347759 0.000000 16 C 4.007914 4.402630 4.928654 4.610033 1.497163 17 C 4.402701 4.007307 4.609767 4.928961 2.303831 18 C 4.168332 3.431638 5.347715 5.807264 2.272891 19 O 3.598086 3.598118 6.025427 6.025421 1.409410 20 H 4.459910 5.165779 4.969472 4.298275 2.268302 21 H 5.165728 4.458991 4.297903 4.969908 3.379189 22 O 4.811533 3.492803 5.801837 6.609682 3.403984 23 O 3.493824 4.812251 6.609592 5.801778 1.216993 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 C 2.303832 1.497164 0.000000 19 O 2.356246 2.356245 1.409409 0.000000 20 H 1.090255 2.216356 3.379190 3.383054 0.000000 21 H 2.216356 1.090255 2.268304 3.383054 2.760241 22 O 3.504922 2.507260 1.216994 2.241679 4.564998 23 O 2.507258 3.504920 3.403983 2.241679 2.926815 21 22 23 21 H 0.000000 22 O 2.926816 0.000000 23 O 4.564996 4.446333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1476135 0.6710588 0.5550248 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8507444866 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.900897887149E-01 A.U. after 11 cycles Convg = 0.5259D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.80D-04 Max=7.83D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.35D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-05 Max=2.11D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.33D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.98D-07 Max=9.91D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.07D-07 Max=8.39D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846249 0.000004581 0.000522199 2 6 -0.000482130 -0.000003331 0.000239396 3 6 -0.000481854 0.000003153 0.000239171 4 6 -0.000845641 -0.000005064 0.000521759 5 6 -0.001096402 0.000001168 0.000715402 6 6 -0.001096711 -0.000001854 0.000715654 7 1 -0.000073822 0.000000472 0.000045642 8 1 -0.000012924 0.000001398 0.000035772 9 1 -0.000012892 -0.000001447 0.000035742 10 1 -0.000073730 -0.000000512 0.000045577 11 1 -0.000113539 -0.000001192 0.000073069 12 1 -0.000113591 0.000001123 0.000073103 13 1 -0.000038751 0.000001025 -0.000012469 14 1 -0.000038714 -0.000000986 -0.000012492 15 6 0.000617061 -0.000003035 -0.000369276 16 6 0.001177770 0.000004165 -0.000818843 17 6 0.001177878 -0.000003675 -0.000818958 18 6 0.000617172 0.000003382 -0.000369423 19 8 0.000362933 0.000000176 -0.000114325 20 1 0.000131863 -0.000003863 -0.000087839 21 1 0.000131886 0.000003918 -0.000087858 22 8 0.000555298 0.000007275 -0.000285636 23 8 0.000555090 -0.000006874 -0.000285368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177878 RMS 0.000419919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 10.09207 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857604 -1.409702 0.621520 2 6 0 -2.681502 -0.761198 -0.426046 3 6 0 -2.681784 0.760687 -0.425637 4 6 0 -1.858106 1.408935 0.622261 5 6 0 -1.147776 0.723758 1.532182 6 6 0 -1.147521 -0.724749 1.531803 7 1 0 -1.868199 -2.511113 0.613833 8 1 0 -2.324067 -1.128100 -1.428614 9 1 0 -2.324507 1.128259 -1.428016 10 1 0 -1.869085 2.510346 0.615143 11 1 0 -0.548029 1.230855 2.303617 12 1 0 -0.547600 -1.232039 2.302978 13 1 0 -3.739488 -1.127972 -0.313430 14 1 0 -3.739904 1.127008 -0.312801 15 6 0 1.619854 1.136757 -0.386910 16 6 0 0.715500 0.674551 -1.486933 17 6 0 0.715733 -0.674423 -1.486809 18 6 0 1.620245 -1.136116 -0.386698 19 8 0 2.161616 0.000473 0.246922 20 1 0 0.178212 1.380032 -2.121183 21 1 0 0.178685 -1.380206 -2.120927 22 8 0 1.957083 -2.222741 0.045531 23 8 0 1.956321 2.223578 0.045116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482147 0.000000 3 C 2.546841 1.521884 0.000000 4 C 2.818637 2.546842 1.482147 0.000000 5 C 2.425863 2.896906 2.487489 1.342383 0.000000 6 C 1.342384 2.487489 2.896904 2.425862 1.448507 7 H 1.101489 2.192034 3.528043 3.920070 3.439006 8 H 2.121306 1.125842 2.168280 3.295413 3.685017 9 H 3.295428 2.168279 1.125842 2.121307 3.211088 10 H 3.920070 3.528044 2.192033 1.101489 2.133810 11 H 3.393668 3.996379 3.496112 2.138919 1.100889 12 H 2.138919 3.496112 3.996378 3.393667 2.186202 13 H 2.120140 1.125406 2.167570 3.294088 3.681326 14 H 3.294072 2.167570 1.125407 2.120138 3.207133 15 C 4.426522 4.701641 4.318219 3.631626 3.393118 16 C 3.925628 3.837510 3.560241 3.407560 3.548137 17 C 3.407015 3.560050 3.837806 3.925965 3.813382 18 C 3.631361 4.318233 4.701790 4.426534 3.847488 19 O 4.275868 4.948618 4.948615 4.275840 3.623135 20 H 4.410168 3.954278 3.382017 3.416709 3.941574 21 H 3.415898 3.381785 3.954708 4.410544 4.419430 22 O 3.942669 4.886202 5.535515 5.298807 4.531240 23 O 5.298961 5.535367 4.886070 3.942917 3.754496 6 7 8 9 10 6 C 0.000000 7 H 2.133809 0.000000 8 H 3.211078 2.508412 0.000000 9 H 3.685033 4.197903 2.256359 0.000000 10 H 3.439006 5.021459 4.197885 2.508400 0.000000 11 H 2.186201 4.312835 4.759047 4.134185 2.496644 12 H 1.100890 2.496642 4.134176 4.759067 4.312836 13 H 3.207144 2.504919 1.801958 2.887049 4.194999 14 H 3.681307 4.194980 2.887065 1.801958 2.504928 15 C 3.847730 5.145382 4.665751 4.079455 3.881179 16 C 3.813353 4.608381 3.534391 3.074243 3.803807 17 C 3.547714 3.803003 3.074019 3.534994 4.608931 18 C 3.392698 3.880840 4.079613 4.666133 5.145463 19 O 3.623155 4.762572 4.919598 4.919616 4.762520 20 H 4.419500 5.177752 3.609955 2.609113 3.599515 21 H 3.940924 3.598277 2.608950 3.610885 5.178401 22 O 3.753872 3.878003 4.658282 5.633166 6.112784 23 O 4.531744 6.112912 5.632703 4.657825 3.878260 11 12 13 14 15 11 H 0.000000 12 H 2.462895 0.000000 13 H 4.753779 4.128507 0.000000 14 H 4.128498 4.753757 2.254981 0.000000 15 C 3.456516 4.188621 5.818672 5.360278 0.000000 16 C 4.034136 4.426504 4.947032 4.629679 1.497178 17 C 4.426569 4.033538 4.629419 4.947338 2.303821 18 C 4.188288 3.455880 5.360240 5.818795 2.272873 19 O 3.617459 3.617499 6.034104 6.034095 1.409394 20 H 4.486483 5.188729 4.990634 4.322718 2.268307 21 H 5.188675 4.485574 4.322355 4.991070 3.379184 22 O 4.827201 3.514398 5.811910 6.618526 3.403962 23 O 3.515408 4.827924 6.618435 5.811845 1.216978 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 C 2.303822 1.497179 0.000000 19 O 2.356244 2.356244 1.409394 0.000000 20 H 1.090254 2.216336 3.379185 3.383045 0.000000 21 H 2.216336 1.090254 2.268308 3.383045 2.760238 22 O 3.504893 2.507250 1.216979 2.241667 4.564976 23 O 2.507249 3.504892 3.403962 2.241667 2.926789 21 22 23 21 H 0.000000 22 O 2.926791 0.000000 23 O 4.564974 4.446319 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1451062 0.6660186 0.5521579 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3109308342 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.903534123033E-01 A.U. after 11 cycles Convg = 0.5076D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.57D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.17D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.09D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.75D-04 Max=7.86D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-05 Max=2.00D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.28D-06 Max=5.13D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.94D-07 Max=9.84D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.37D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.73D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.29D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801900 0.000005020 0.000492005 2 6 -0.000456269 -0.000003273 0.000225114 3 6 -0.000456025 0.000003090 0.000224908 4 6 -0.000801278 -0.000005478 0.000491549 5 6 -0.001052550 0.000001603 0.000683400 6 6 -0.001052868 -0.000002250 0.000683663 7 1 -0.000069367 0.000000455 0.000042507 8 1 -0.000012638 0.000001263 0.000033901 9 1 -0.000012615 -0.000001310 0.000033869 10 1 -0.000069272 -0.000000492 0.000042439 11 1 -0.000109371 -0.000001203 0.000069706 12 1 -0.000109428 0.000001138 0.000069742 13 1 -0.000036395 0.000001064 -0.000011675 14 1 -0.000036364 -0.000001030 -0.000011690 15 6 0.000587764 -0.000003126 -0.000350148 16 6 0.001111086 0.000003989 -0.000764230 17 6 0.001111193 -0.000003517 -0.000764346 18 6 0.000587878 0.000003463 -0.000350291 19 8 0.000350978 0.000000162 -0.000115969 20 1 0.000124268 -0.000003697 -0.000081583 21 1 0.000124288 0.000003751 -0.000081600 22 8 0.000539556 0.000006331 -0.000280781 23 8 0.000539330 -0.000005953 -0.000280489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111193 RMS 0.000398983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 10.35087 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866819 -1.409693 0.627169 2 6 0 -2.686765 -0.761194 -0.423477 3 6 0 -2.687044 0.760681 -0.423070 4 6 0 -1.867313 1.408920 0.627903 5 6 0 -1.159920 0.723747 1.540076 6 6 0 -1.159670 -0.724745 1.539701 7 1 0 -1.877639 -2.511091 0.619613 8 1 0 -2.325508 -1.128088 -1.424670 9 1 0 -2.325946 1.128241 -1.424076 10 1 0 -1.878512 2.510319 0.620913 11 1 0 -0.562849 1.230829 2.313568 12 1 0 -0.562427 -1.232023 2.312935 13 1 0 -3.745176 -1.127968 -0.314932 14 1 0 -3.745587 1.127009 -0.314304 15 6 0 1.626660 1.136751 -0.390900 16 6 0 0.728171 0.674540 -1.495734 17 6 0 0.728405 -0.674407 -1.495611 18 6 0 1.627053 -1.136106 -0.390691 19 8 0 2.164776 0.000474 0.246011 20 1 0 0.194489 1.380039 -2.132999 21 1 0 0.194966 -1.380207 -2.132747 22 8 0 1.961813 -2.222736 0.043097 23 8 0 1.961049 2.223576 0.042685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482133 0.000000 3 C 2.546820 1.521875 0.000000 4 C 2.818613 2.546821 1.482133 0.000000 5 C 2.425833 2.896868 2.487451 1.342358 0.000000 6 C 1.342359 2.487451 2.896866 2.425832 1.448492 7 H 1.101478 2.191999 3.528005 3.920034 3.438975 8 H 2.121259 1.125836 2.168262 3.295362 3.684780 9 H 3.295378 2.168261 1.125835 2.121261 3.210830 10 H 3.920034 3.528005 2.191998 1.101478 2.133793 11 H 3.393617 3.996322 3.496060 2.138881 1.100871 12 H 2.138880 3.496060 3.996321 3.393617 2.186171 13 H 2.120176 1.125406 2.167564 3.294102 3.681501 14 H 3.294085 2.167563 1.125406 2.120175 3.207338 15 C 4.441310 4.712631 4.330186 3.649642 3.415300 16 C 3.947748 3.856534 3.580743 3.433029 3.575396 17 C 3.432496 3.580557 3.856827 3.948078 3.838750 18 C 3.649387 4.330203 4.712778 4.441315 3.867057 19 O 4.288077 4.956390 4.956384 4.288042 3.640238 20 H 4.432846 3.976050 3.407447 3.445932 3.969462 21 H 3.445135 3.407220 3.976477 4.433217 4.444318 22 O 3.957348 4.895209 5.543461 5.309721 4.546199 23 O 5.309881 5.543314 4.895075 3.957588 3.772548 6 7 8 9 10 6 C 0.000000 7 H 2.133793 0.000000 8 H 3.210819 2.508461 0.000000 9 H 3.684798 4.197902 2.256329 0.000000 10 H 3.438974 5.021410 4.197883 2.508449 0.000000 11 H 2.186170 4.312786 4.758769 4.133887 2.496627 12 H 1.100872 2.496625 4.133878 4.758791 4.312787 13 H 3.207350 2.504815 1.801936 2.887021 4.194922 14 H 3.681480 4.194901 2.887039 1.801936 2.504825 15 C 3.867302 5.158294 4.670954 4.085416 3.898292 16 C 3.838725 4.627438 3.546756 3.088464 3.826888 17 C 3.574980 3.826100 3.088243 3.547354 4.627977 18 C 3.414887 3.897969 4.085574 4.671333 5.158365 19 O 3.640263 4.773746 4.922142 4.922158 4.773683 20 H 4.444389 5.197257 3.625303 2.630317 3.627519 21 H 3.968820 3.626302 2.630156 3.626227 5.197897 22 O 3.771930 3.893188 4.661944 5.636180 6.122399 23 O 4.546707 6.122536 5.635721 4.661489 3.893430 11 12 13 14 15 11 H 0.000000 12 H 2.462852 0.000000 13 H 4.753961 4.128728 0.000000 14 H 4.128718 4.753937 2.254977 0.000000 15 C 3.480941 4.208790 5.830210 5.372802 0.000000 16 C 4.060416 4.450459 4.965296 4.649195 1.497191 17 C 4.450518 4.059828 4.648940 4.965600 2.303811 18 C 4.208452 3.480318 5.372769 5.830332 2.272857 19 O 3.637101 3.637150 6.042811 6.042799 1.409379 20 H 4.513069 5.211729 5.011629 4.346939 2.268306 21 H 5.211670 4.512170 4.346583 5.012067 3.379180 22 O 4.843147 3.536307 5.822064 6.627438 3.403944 23 O 3.537304 4.843876 6.627348 5.821992 1.216964 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 C 2.303812 1.497192 0.000000 19 O 2.356242 2.356242 1.409379 0.000000 20 H 1.090253 2.216321 3.379181 3.383034 0.000000 21 H 2.216321 1.090253 2.268307 3.383034 2.760246 22 O 3.504866 2.507238 1.216964 2.241658 4.564955 23 O 2.507236 3.504864 3.403943 2.241658 2.926754 21 22 23 21 H 0.000000 22 O 2.926756 0.000000 23 O 4.564954 4.446312 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426576 0.6610114 0.5492796 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7741990734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.906035161668E-01 A.U. after 11 cycles Convg = 0.5390D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.65D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.18D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.08D-03 Max=3.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.71D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-04 Max=1.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.98D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.22D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.89D-07 Max=9.77D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.06D-07 Max=8.35D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759721 0.000005368 0.000463014 2 6 -0.000432612 -0.000003213 0.000211922 3 6 -0.000432395 0.000003029 0.000211736 4 6 -0.000759098 -0.000005801 0.000462553 5 6 -0.001007791 0.000001982 0.000650229 6 6 -0.001008122 -0.000002592 0.000650508 7 1 -0.000065235 0.000000444 0.000039599 8 1 -0.000012445 0.000001149 0.000032127 9 1 -0.000012431 -0.000001192 0.000032093 10 1 -0.000065140 -0.000000479 0.000039528 11 1 -0.000104998 -0.000001206 0.000066192 12 1 -0.000105056 0.000001148 0.000066228 13 1 -0.000034239 0.000001089 -0.000010861 14 1 -0.000034213 -0.000001059 -0.000010868 15 6 0.000559492 -0.000003185 -0.000331381 16 6 0.001046913 0.000003810 -0.000712056 17 6 0.001047000 -0.000003356 -0.000712156 18 6 0.000559605 0.000003502 -0.000331527 19 8 0.000339896 0.000000156 -0.000117024 20 1 0.000116935 -0.000003538 -0.000075633 21 1 0.000116955 0.000003589 -0.000075650 22 8 0.000523470 0.000005529 -0.000274441 23 8 0.000523230 -0.000005173 -0.000274131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047000 RMS 0.000378589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 10.60967 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876036 -1.409682 0.632771 2 6 0 -2.692038 -0.761191 -0.420925 3 6 0 -2.692314 0.760675 -0.420521 4 6 0 -1.876523 1.408905 0.633500 5 6 0 -1.172174 0.723736 1.547995 6 6 0 -1.171928 -0.724742 1.547623 7 1 0 -1.887014 -2.511069 0.625294 8 1 0 -2.327024 -1.128085 -1.420745 9 1 0 -2.327462 1.128232 -1.420155 10 1 0 -1.887873 2.510292 0.626583 11 1 0 -0.577816 1.230806 2.323558 12 1 0 -0.577403 -1.232009 2.322931 13 1 0 -3.750857 -1.127957 -0.316404 14 1 0 -3.751265 1.127001 -0.315776 15 6 0 1.633497 1.136745 -0.394882 16 6 0 0.740763 0.674531 -1.504385 17 6 0 0.740998 -0.674392 -1.504263 18 6 0 1.633891 -1.136096 -0.394674 19 8 0 2.168007 0.000475 0.245040 20 1 0 0.210638 1.380052 -2.144585 21 1 0 0.211117 -1.380213 -2.144335 22 8 0 1.966653 -2.222733 0.040591 23 8 0 1.965886 2.223577 0.040182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482119 0.000000 3 C 2.546800 1.521866 0.000000 4 C 2.818587 2.546800 1.482119 0.000000 5 C 2.425804 2.896832 2.487417 1.342335 0.000000 6 C 1.342336 2.487418 2.896831 2.425803 1.448477 7 H 1.101467 2.191965 3.527967 3.919997 3.438944 8 H 2.121230 1.125827 2.168248 3.295328 3.684607 9 H 3.295346 2.168247 1.125826 2.121232 3.210642 10 H 3.919997 3.527967 2.191965 1.101467 2.133778 11 H 3.393569 3.996270 3.496011 2.138844 1.100854 12 H 2.138844 3.496011 3.996269 3.393569 2.186141 13 H 2.120203 1.125407 2.167553 3.294103 3.681624 14 H 3.294084 2.167553 1.125407 2.120201 3.207487 15 C 4.456141 4.723674 4.342204 3.667681 3.437606 16 C 3.969763 3.875475 3.601139 3.458329 3.602606 17 C 3.457808 3.600957 3.875765 3.970085 3.864100 18 C 3.667435 4.342224 4.723819 4.456139 3.886764 19 O 4.300368 4.964240 4.964232 4.300325 3.657541 20 H 4.455394 3.997680 3.432660 3.474885 3.997257 21 H 3.474103 3.432439 3.998105 4.455758 4.469160 22 O 3.972151 4.904335 5.551516 5.320745 4.561379 23 O 5.320912 5.551370 4.904198 3.972382 3.790837 6 7 8 9 10 6 C 0.000000 7 H 2.133777 0.000000 8 H 3.210629 2.508491 0.000000 9 H 3.684627 4.197901 2.256317 0.000000 10 H 3.438943 5.021361 4.197879 2.508479 0.000000 11 H 2.186140 4.312741 4.758561 4.133663 2.496609 12 H 1.100855 2.496607 4.133652 4.758585 4.312741 13 H 3.207500 2.504736 1.801908 2.886990 4.194852 14 H 3.681601 4.194830 2.887010 1.801908 2.504747 15 C 3.887013 5.171200 4.676279 4.091510 3.915364 16 C 3.864078 4.646374 3.559177 3.102732 3.849776 17 C 3.602198 3.849006 3.102511 3.559772 4.646900 18 C 3.437201 3.915056 4.091667 4.676656 5.171261 19 O 3.657571 4.784940 4.924814 4.924830 4.784864 20 H 4.469233 5.216627 3.640662 2.651445 3.655211 21 H 3.996624 3.654016 2.651285 3.641581 5.217257 22 O 3.790225 3.908422 4.665771 5.639341 6.132070 23 O 4.561889 6.132216 5.638885 4.665319 3.908649 11 12 13 14 15 11 H 0.000000 12 H 2.462815 0.000000 13 H 4.754088 4.128889 0.000000 14 H 4.128878 4.754061 2.254958 0.000000 15 C 3.505520 4.229135 5.841773 5.385352 0.000000 16 C 4.086715 4.474461 4.983465 4.668601 1.497202 17 C 4.474513 4.086139 4.668351 4.983768 2.303801 18 C 4.228790 3.504910 5.385324 5.841895 2.272841 19 O 3.656979 3.657038 6.051573 6.051558 1.409365 20 H 4.539630 5.234746 5.032475 4.370955 2.268301 21 H 5.234683 4.538743 4.370607 5.032913 3.379176 22 O 4.859341 3.558487 5.832315 6.636437 3.403928 23 O 3.559469 4.860075 6.636346 5.832238 1.216949 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 C 2.303802 1.497203 0.000000 19 O 2.356239 2.356239 1.409365 0.000000 20 H 1.090252 2.216311 3.379177 3.383021 0.000000 21 H 2.216311 1.090252 2.268302 3.383021 2.760264 22 O 3.504839 2.507223 1.216950 2.241651 4.564936 23 O 2.507221 3.504838 3.403928 2.241651 2.926711 21 22 23 21 H 0.000000 22 O 2.926713 0.000000 23 O 4.564935 4.446310 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402712 0.6560354 0.5463885 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2404400390 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.908404710761E-01 A.U. after 11 cycles Convg = 0.5270D-08 -V/T = 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.20D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.07D-03 Max=3.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.67D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.04D-05 Max=1.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.15D-06 Max=5.14D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.84D-07 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.32D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=7.71D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719560 0.000005627 0.000435173 2 6 -0.000411016 -0.000003150 0.000199760 3 6 -0.000410830 0.000002962 0.000199594 4 6 -0.000718932 -0.000006036 0.000434705 5 6 -0.000962445 0.000002310 0.000616284 6 6 -0.000962779 -0.000002880 0.000616567 7 1 -0.000061389 0.000000437 0.000036887 8 1 -0.000012345 0.000001050 0.000030440 9 1 -0.000012339 -0.000001090 0.000030405 10 1 -0.000061292 -0.000000470 0.000036816 11 1 -0.000100462 -0.000001205 0.000062575 12 1 -0.000100523 0.000001151 0.000062612 13 1 -0.000032274 0.000001102 -0.000010019 14 1 -0.000032253 -0.000001076 -0.000010018 15 6 0.000532234 -0.000003214 -0.000313022 16 6 0.000985283 0.000003630 -0.000662331 17 6 0.000985369 -0.000003195 -0.000662431 18 6 0.000532347 0.000003518 -0.000313167 19 8 0.000329563 0.000000144 -0.000117500 20 1 0.000109880 -0.000003384 -0.000069992 21 1 0.000109898 0.000003433 -0.000070007 22 8 0.000507055 0.000004848 -0.000266825 23 8 0.000506809 -0.000004513 -0.000266507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985369 RMS 0.000358764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 10.86847 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885264 -1.409672 0.638328 2 6 0 -2.697340 -0.761187 -0.418384 3 6 0 -2.697614 0.760670 -0.417982 4 6 0 -1.885743 1.408889 0.639050 5 6 0 -1.184522 0.723725 1.555918 6 6 0 -1.184280 -0.724738 1.555550 7 1 0 -1.896345 -2.511048 0.630884 8 1 0 -2.328636 -1.128089 -1.416833 9 1 0 -2.329073 1.128230 -1.416248 10 1 0 -1.897189 2.510265 0.632162 11 1 0 -0.592905 1.230785 2.333556 12 1 0 -0.592500 -1.231997 2.332936 13 1 0 -3.756551 -1.127940 -0.317833 14 1 0 -3.756955 1.126988 -0.317204 15 6 0 1.640370 1.136740 -0.398852 16 6 0 0.753281 0.674522 -1.512886 17 6 0 0.753517 -0.674378 -1.512765 18 6 0 1.640765 -1.136087 -0.398647 19 8 0 2.171319 0.000477 0.244008 20 1 0 0.226658 1.380068 -2.155940 21 1 0 0.227139 -1.380222 -2.155693 22 8 0 1.971602 -2.222733 0.038022 23 8 0 1.970833 2.223581 0.037616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482107 0.000000 3 C 2.546779 1.521857 0.000000 4 C 2.818561 2.546780 1.482106 0.000000 5 C 2.425777 2.896800 2.487387 1.342314 0.000000 6 C 1.342315 2.487387 2.896799 2.425776 1.448463 7 H 1.101457 2.191933 3.527930 3.919959 3.438914 8 H 2.121216 1.125815 2.168238 3.295310 3.684489 9 H 3.295330 2.168237 1.125815 2.121217 3.210513 10 H 3.919960 3.527930 2.191932 1.101457 2.133763 11 H 3.393524 3.996221 3.495965 2.138809 1.100837 12 H 2.138809 3.495965 3.996220 3.393524 2.186114 13 H 2.120220 1.125410 2.167539 3.294093 3.681703 14 H 3.294071 2.167539 1.125410 2.120218 3.207587 15 C 4.471024 4.734790 4.354296 3.685754 3.460018 16 C 3.991680 3.894352 3.621451 3.483471 3.629746 17 C 3.482962 3.621273 3.894639 3.991993 3.889409 18 C 3.685519 4.354319 4.734933 4.471016 3.906593 19 O 4.312758 4.972196 4.972186 4.312707 3.675033 20 H 4.477812 4.019184 3.457675 3.503576 4.024936 21 H 3.502809 3.457459 4.019606 4.478170 4.493933 22 O 3.987086 4.913598 5.559695 5.331888 4.576761 23 O 5.332060 5.559551 4.913458 3.987308 3.809340 6 7 8 9 10 6 C 0.000000 7 H 2.133763 0.000000 8 H 3.210499 2.508505 0.000000 9 H 3.684512 4.197898 2.256319 0.000000 10 H 3.438914 5.021313 4.197874 2.508491 0.000000 11 H 2.186113 4.312697 4.758411 4.133502 2.496591 12 H 1.100838 2.496590 4.133489 4.758439 4.312698 13 H 3.207602 2.504680 1.801873 2.886956 4.194789 14 H 3.681677 4.194763 2.886979 1.801872 2.504692 15 C 3.906845 5.184116 4.681746 4.097761 3.932414 16 C 3.889392 4.665203 3.571672 3.117065 3.872489 17 C 3.629346 3.871738 3.116845 3.572265 4.665716 18 C 3.459620 3.932124 4.097916 4.682122 5.184165 19 O 3.675069 4.796178 4.927642 4.927658 4.796088 20 H 4.494009 5.235868 3.656044 2.672513 3.682606 21 H 4.024312 3.681435 2.672353 3.656957 5.236487 22 O 3.808737 3.923726 4.669786 5.642665 6.141809 23 O 4.577275 6.141965 5.642211 4.669337 3.923935 11 12 13 14 15 11 H 0.000000 12 H 2.462782 0.000000 13 H 4.754167 4.128998 0.000000 14 H 4.128985 4.754137 2.254928 0.000000 15 C 3.530215 4.249622 5.853384 5.397951 0.000000 16 C 4.112999 4.498476 5.001561 4.687921 1.497212 17 C 4.498521 4.112435 4.687675 5.001863 2.303793 18 C 4.249270 3.529620 5.397928 5.853505 2.272827 19 O 3.677065 3.677133 6.060416 6.060397 1.409351 20 H 4.566131 5.257748 5.053187 4.394789 2.268292 21 H 5.257679 4.565257 4.394447 5.053627 3.379173 22 O 4.875752 3.580895 5.842683 6.645538 3.403915 23 O 3.581862 4.876493 6.645447 5.842599 1.216936 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 C 2.303793 1.497213 0.000000 19 O 2.356236 2.356236 1.409351 0.000000 20 H 1.090250 2.216304 3.379174 3.383006 0.000000 21 H 2.216304 1.090250 2.268293 3.383006 2.760290 22 O 3.504813 2.507205 1.216936 2.241647 4.564918 23 O 2.507204 3.504812 3.403915 2.241647 2.926662 21 22 23 21 H 0.000000 22 O 2.926664 0.000000 23 O 4.564917 4.446314 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379498 0.6510888 0.5434833 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7095345964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.910646651456E-01 A.U. after 11 cycles Convg = 0.5225D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.21D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.06D-03 Max=3.08D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.63D-04 Max=7.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.33D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.65D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=5.12D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.79D-07 Max=9.63D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.05D-07 Max=8.29D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681284 0.000005806 0.000408430 2 6 -0.000391344 -0.000003078 0.000188570 3 6 -0.000391186 0.000002888 0.000188424 4 6 -0.000680660 -0.000006190 0.000407966 5 6 -0.000916799 0.000002582 0.000581908 6 6 -0.000917137 -0.000003116 0.000582198 7 1 -0.000057800 0.000000430 0.000034355 8 1 -0.000012338 0.000000965 0.000028828 9 1 -0.000012340 -0.000001000 0.000028792 10 1 -0.000057703 -0.000000462 0.000034284 11 1 -0.000095808 -0.000001196 0.000058903 12 1 -0.000095870 0.000001147 0.000058941 13 1 -0.000030493 0.000001102 -0.000009144 14 1 -0.000030479 -0.000001081 -0.000009135 15 6 0.000505977 -0.000003208 -0.000295132 16 6 0.000926262 0.000003453 -0.000615079 17 6 0.000926342 -0.000003036 -0.000615173 18 6 0.000506088 0.000003497 -0.000295272 19 8 0.000319855 0.000000135 -0.000117409 20 1 0.000103114 -0.000003237 -0.000064658 21 1 0.000103130 0.000003284 -0.000064672 22 8 0.000490363 0.000004282 -0.000258125 23 8 0.000490110 -0.000003967 -0.000257799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926342 RMS 0.000339532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 11.12728 # 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 -1.894514 -1.409661 0.643839 2 6 0 -2.702689 -0.761184 -0.415846 3 6 0 -2.702961 0.760664 -0.415446 4 6 0 -1.894984 1.408873 0.644555 5 6 0 -1.196951 0.723714 1.563828 6 6 0 -1.196714 -0.724735 1.563464 7 1 0 -1.905646 -2.511026 0.636392 8 1 0 -2.330366 -1.128099 -1.412931 9 1 0 -2.330805 1.128235 -1.412350 10 1 0 -1.906475 2.510238 0.637657 11 1 0 -0.608086 1.230766 2.343534 12 1 0 -0.607691 -1.231987 2.342921 13 1 0 -3.762276 -1.127918 -0.319206 14 1 0 -3.762675 1.126968 -0.318575 15 6 0 1.647283 1.136735 -0.402810 16 6 0 0.765727 0.674515 -1.521237 17 6 0 0.765964 -0.674365 -1.521118 18 6 0 1.647679 -1.136078 -0.402606 19 8 0 2.174722 0.000478 0.242916 20 1 0 0.242550 1.380088 -2.167066 21 1 0 0.243034 -1.380235 -2.166822 22 8 0 1.976663 -2.222736 0.035398 23 8 0 1.975891 2.223586 0.034995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482094 0.000000 3 C 2.546760 1.521849 0.000000 4 C 2.818534 2.546760 1.482094 0.000000 5 C 2.425750 2.896771 2.487359 1.342295 0.000000 6 C 1.342295 2.487360 2.896769 2.425749 1.448449 7 H 1.101447 2.191901 3.527893 3.919922 3.438885 8 H 2.121214 1.125801 2.168232 3.295305 3.684418 9 H 3.295328 2.168231 1.125801 2.121216 3.210436 10 H 3.919922 3.527894 2.191900 1.101447 2.133749 11 H 3.393481 3.996175 3.495922 2.138775 1.100821 12 H 2.138775 3.495922 3.996174 3.393481 2.186088 13 H 2.120229 1.125414 2.167522 3.294074 3.681745 14 H 3.294049 2.167522 1.125414 2.120227 3.207647 15 C 4.485970 4.746001 4.366487 3.703875 3.482516 16 C 4.013505 3.913187 3.641702 3.508464 3.656795 17 C 3.507968 3.641527 3.913472 4.013809 3.914659 18 C 3.703651 4.366512 4.746143 4.485954 3.926527 19 O 4.325264 4.980285 4.980272 4.325205 3.692703 20 H 4.500103 4.040576 3.482513 3.532010 4.052476 21 H 3.531259 3.482301 4.040996 4.500454 4.518617 22 O 4.002162 4.923016 5.568017 5.343155 4.592329 23 O 5.343333 5.567874 4.922875 4.002374 3.828038 6 7 8 9 10 6 C 0.000000 7 H 2.133749 0.000000 8 H 3.210420 2.508505 0.000000 9 H 3.684444 4.197896 2.256334 0.000000 10 H 3.438885 5.021265 4.197868 2.508490 0.000000 11 H 2.186087 4.312657 4.758311 4.133394 2.496573 12 H 1.100821 2.496572 4.133380 4.758344 4.312657 13 H 3.207664 2.504641 1.801832 2.886919 4.194731 14 H 3.681716 4.194702 2.886945 1.801832 2.504655 15 C 3.926782 5.197057 4.687378 4.104196 3.949465 16 C 3.914646 4.683937 3.584263 3.131490 3.895044 17 C 3.656404 3.894313 3.131268 3.584854 4.684436 18 C 3.482127 3.949192 4.104347 4.687754 5.197094 19 O 3.692744 4.807482 4.930652 4.930671 4.807378 20 H 4.518696 5.254987 3.671460 2.693545 3.709720 21 H 4.051862 3.708574 2.693383 3.672369 5.255594 22 O 3.827442 3.939115 4.674012 5.646172 6.151627 23 O 4.592846 6.151793 5.645718 4.673568 3.939306 11 12 13 14 15 11 H 0.000000 12 H 2.462753 0.000000 13 H 4.754207 4.129062 0.000000 14 H 4.129048 4.754173 2.254886 0.000000 15 C 3.554987 4.270221 5.865063 5.410623 0.000000 16 C 4.139231 4.522471 5.019606 4.707179 1.497220 17 C 4.522508 4.138680 4.706937 5.019909 2.303784 18 C 4.269861 3.554407 5.410604 5.865184 2.272813 19 O 3.697326 3.697406 6.069365 6.069344 1.409338 20 H 4.592537 5.280703 5.073787 4.418464 2.268280 21 H 5.280629 4.591676 4.418128 5.074228 3.379170 22 O 4.892350 3.603489 5.853186 6.654759 3.403904 23 O 3.604439 4.893097 6.654667 5.853096 1.216923 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 C 2.303785 1.497221 0.000000 19 O 2.356232 2.356232 1.409338 0.000000 20 H 1.090248 2.216300 3.379171 3.382990 0.000000 21 H 2.216300 1.090248 2.268281 3.382990 2.760323 22 O 3.504788 2.507187 1.216923 2.241645 4.564902 23 O 2.507185 3.504787 3.403904 2.241645 2.926608 21 22 23 21 H 0.000000 22 O 2.926610 0.000000 23 O 4.564901 4.446321 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356963 0.6461700 0.5405628 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1813570510 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.912765048982E-01 A.U. after 11 cycles Convg = 0.5167D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.23D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.05D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.60D-04 Max=7.99D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.14D-05 Max=1.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=5.06D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.56D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.26D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644797 0.000005906 0.000382762 2 6 -0.000373465 -0.000002996 0.000178294 3 6 -0.000373340 0.000002806 0.000178169 4 6 -0.000644180 -0.000006268 0.000382306 5 6 -0.000871130 0.000002792 0.000547424 6 6 -0.000871470 -0.000003290 0.000547716 7 1 -0.000054441 0.000000424 0.000031983 8 1 -0.000012419 0.000000889 0.000027282 9 1 -0.000012428 -0.000000921 0.000027245 10 1 -0.000054345 -0.000000453 0.000031912 11 1 -0.000091072 -0.000001180 0.000055215 12 1 -0.000091135 0.000001135 0.000055252 13 1 -0.000028890 0.000001090 -0.000008235 14 1 -0.000028882 -0.000001073 -0.000008219 15 6 0.000480722 -0.000003176 -0.000277752 16 6 0.000869892 0.000003279 -0.000570304 17 6 0.000869964 -0.000002881 -0.000570391 18 6 0.000480827 0.000003453 -0.000277886 19 8 0.000310662 0.000000124 -0.000116762 20 1 0.000096647 -0.000003095 -0.000059630 21 1 0.000096660 0.000003140 -0.000059642 22 8 0.000473439 0.000003810 -0.000248533 23 8 0.000473181 -0.000003515 -0.000248204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871470 RMS 0.000320923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 11.38608 # 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 -1.903791 -1.409650 0.649304 2 6 0 -2.708106 -0.761181 -0.413304 3 6 0 -2.708376 0.760659 -0.412905 4 6 0 -1.904253 1.408857 0.650013 5 6 0 -1.209446 0.723704 1.571705 6 6 0 -1.209214 -0.724732 1.571345 7 1 0 -1.914934 -2.511005 0.641821 8 1 0 -2.332241 -1.128115 -1.409034 9 1 0 -2.332683 1.128246 -1.408458 10 1 0 -1.915746 2.510212 0.643074 11 1 0 -0.623331 1.230749 2.353462 12 1 0 -0.622947 -1.231979 2.352857 13 1 0 -3.768049 -1.127892 -0.320507 14 1 0 -3.768446 1.126944 -0.319873 15 6 0 1.654241 1.136731 -0.406752 16 6 0 0.778106 0.674508 -1.529440 17 6 0 0.778344 -0.674353 -1.529322 18 6 0 1.654639 -1.136070 -0.406550 19 8 0 2.178223 0.000480 0.241764 20 1 0 0.258318 1.380110 -2.177965 21 1 0 0.258804 -1.380251 -2.177723 22 8 0 1.981836 -2.222739 0.032725 23 8 0 1.981061 2.223593 0.032327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482083 0.000000 3 C 2.546740 1.521840 0.000000 4 C 2.818507 2.546741 1.482083 0.000000 5 C 2.425724 2.896744 2.487334 1.342277 0.000000 6 C 1.342277 2.487335 2.896742 2.425723 1.448435 7 H 1.101437 2.191870 3.527858 3.919885 3.438857 8 H 2.121223 1.125785 2.168229 3.295310 3.684386 9 H 3.295337 2.168227 1.125785 2.121225 3.210402 10 H 3.919886 3.527859 2.191870 1.101437 2.133736 11 H 3.393441 3.996131 3.495881 2.138743 1.100804 12 H 2.138743 3.495881 3.996130 3.393441 2.186064 13 H 2.120231 1.125419 2.167503 3.294046 3.681755 14 H 3.294018 2.167503 1.125419 2.120229 3.207671 15 C 4.500989 4.757329 4.378801 3.722053 3.505080 16 C 4.035247 3.932002 3.661916 3.533317 3.683732 17 C 3.532835 3.661744 3.932285 4.035541 3.939827 18 C 3.721841 4.378827 4.757470 4.500965 3.946547 19 O 4.337902 4.988532 4.988518 4.337834 3.710539 20 H 4.522270 4.061875 3.507197 3.560196 4.079856 21 H 3.559461 3.506989 4.062294 4.522612 4.543192 22 O 4.017385 4.932611 5.576499 5.354551 4.608065 23 O 5.354736 5.576357 4.932467 4.017586 3.846906 6 7 8 9 10 6 C 0.000000 7 H 2.133735 0.000000 8 H 3.210383 2.508493 0.000000 9 H 3.684417 4.197893 2.256360 0.000000 10 H 3.438857 5.021218 4.197861 2.508476 0.000000 11 H 2.186063 4.312618 4.758254 4.133332 2.496555 12 H 1.100805 2.496554 4.133315 4.758292 4.312619 13 H 3.207690 2.504619 1.801787 2.886879 4.194677 14 H 3.681722 4.194644 2.886910 1.801787 2.504635 15 C 3.946807 5.210037 4.693200 4.110845 3.966534 16 C 3.939820 4.702588 3.596971 3.146032 3.917456 17 C 3.683349 3.916746 3.145808 3.597562 4.703071 18 C 3.504700 3.966280 4.110991 4.693578 5.210061 19 O 3.710586 4.818873 4.933877 4.933899 4.818754 20 H 4.543273 5.273992 3.686928 2.714565 3.736569 21 H 4.079251 3.735448 2.714400 3.687834 5.274587 22 O 3.846320 3.954606 4.678475 5.649883 6.161534 23 O 4.608585 6.161711 5.649428 4.678037 3.954778 11 12 13 14 15 11 H 0.000000 12 H 2.462728 0.000000 13 H 4.754214 4.129089 0.000000 14 H 4.129073 4.754174 2.254836 0.000000 15 C 3.579798 4.290898 5.876834 5.423392 0.000000 16 C 4.165376 4.546413 5.037628 4.726403 1.497228 17 C 4.546441 4.164838 4.726164 5.037930 2.303776 18 C 4.290530 3.579235 5.423377 5.876955 2.272800 19 O 3.717733 3.717825 6.078448 6.078424 1.409325 20 H 4.618814 5.303582 5.094297 4.442008 2.268266 21 H 5.303501 4.617967 4.441676 5.094740 3.379168 22 O 4.909104 3.626225 5.863842 6.664117 3.403894 23 O 3.627157 4.909857 6.664024 5.863746 1.216910 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 C 2.303776 1.497229 0.000000 19 O 2.356228 2.356228 1.409325 0.000000 20 H 1.090246 2.216299 3.379169 3.382973 0.000000 21 H 2.216299 1.090246 2.268267 3.382973 2.760360 22 O 3.504764 2.507167 1.216911 2.241644 4.564886 23 O 2.507166 3.504763 3.403894 2.241644 2.926550 21 22 23 21 H 0.000000 22 O 2.926553 0.000000 23 O 4.564885 4.446332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335133 0.6412774 0.5376259 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6557777791 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.914764150282E-01 A.U. after 11 cycles Convg = 0.4961D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.24D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.04D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.56D-04 Max=8.02D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.32D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.18D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.90D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=9.45D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.04D-07 Max=8.22D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.59D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.26D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000610015 0.000005928 0.000358150 2 6 -0.000357258 -0.000002901 0.000168874 3 6 -0.000357164 0.000002710 0.000168772 4 6 -0.000609407 -0.000006268 0.000357702 5 6 -0.000825694 0.000002942 0.000513113 6 6 -0.000826032 -0.000003404 0.000513404 7 1 -0.000051292 0.000000416 0.000029757 8 1 -0.000012581 0.000000820 0.000025794 9 1 -0.000012598 -0.000000847 0.000025755 10 1 -0.000051197 -0.000000443 0.000029686 11 1 -0.000086291 -0.000001156 0.000051548 12 1 -0.000086354 0.000001116 0.000051584 13 1 -0.000027459 0.000001069 -0.000007295 14 1 -0.000027457 -0.000001056 -0.000007271 15 6 0.000456466 -0.000003123 -0.000260916 16 6 0.000816206 0.000003110 -0.000528000 17 6 0.000816267 -0.000002731 -0.000528077 18 6 0.000456562 0.000003382 -0.000261043 19 8 0.000301878 0.000000117 -0.000115583 20 1 0.000090485 -0.000002959 -0.000054903 21 1 0.000090496 0.000003002 -0.000054913 22 8 0.000456349 0.000003422 -0.000238233 23 8 0.000456088 -0.000003145 -0.000237905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826032 RMS 0.000302963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 11.64488 # 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 -1.913104 -1.409639 0.654721 2 6 0 -2.713611 -0.761179 -0.410749 3 6 0 -2.713880 0.760653 -0.410351 4 6 0 -1.913557 1.408841 0.655422 5 6 0 -1.221993 0.723694 1.579530 6 6 0 -1.221766 -0.724729 1.579174 7 1 0 -1.924221 -2.510985 0.647177 8 1 0 -2.334288 -1.128135 -1.405138 9 1 0 -2.334735 1.128261 -1.404567 10 1 0 -1.925016 2.510187 0.648416 11 1 0 -0.638613 1.230734 2.363311 12 1 0 -0.638239 -1.231973 2.362715 13 1 0 -3.773893 -1.127862 -0.321718 14 1 0 -3.774288 1.126916 -0.321079 15 6 0 1.661249 1.136727 -0.410677 16 6 0 0.790423 0.674503 -1.537496 17 6 0 0.790661 -0.674341 -1.537379 18 6 0 1.661649 -1.136062 -0.410477 19 8 0 2.181832 0.000481 0.240554 20 1 0 0.273965 1.380134 -2.188639 21 1 0 0.274452 -1.380268 -2.188400 22 8 0 1.987121 -2.222744 0.030013 23 8 0 1.986344 2.223601 0.029618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482072 0.000000 3 C 2.546721 1.521832 0.000000 4 C 2.818480 2.546722 1.482071 0.000000 5 C 2.425699 2.896719 2.487312 1.342261 0.000000 6 C 1.342261 2.487312 2.896717 2.425698 1.448422 7 H 1.101428 2.191840 3.527824 3.919849 3.438830 8 H 2.121240 1.125768 2.168228 3.295325 3.684388 9 H 3.295357 2.168226 1.125767 2.121243 3.210406 10 H 3.919849 3.527824 2.191840 1.101428 2.133723 11 H 3.393402 3.996091 3.495842 2.138712 1.100788 12 H 2.138712 3.495842 3.996090 3.393402 2.186041 13 H 2.120228 1.125425 2.167481 3.294012 3.681739 14 H 3.293979 2.167482 1.125425 2.120225 3.207665 15 C 4.516088 4.768799 4.391262 3.740301 3.527690 16 C 4.056910 3.950821 3.682121 3.558039 3.710537 17 C 3.557571 3.681951 3.951102 4.057194 3.964896 18 C 3.740100 4.391290 4.768939 4.516056 3.966636 19 O 4.350687 4.996967 4.996952 4.350609 3.728527 20 H 4.544316 4.083102 3.531753 3.588142 4.107055 21 H 3.587422 3.531548 4.083519 4.544649 4.567636 22 O 4.032761 4.942401 5.585158 5.366082 4.623950 23 O 5.366272 5.585016 4.942256 4.032950 3.865924 6 7 8 9 10 6 C 0.000000 7 H 2.133723 0.000000 8 H 3.210384 2.508471 0.000000 9 H 3.684424 4.197891 2.256396 0.000000 10 H 3.438830 5.021172 4.197854 2.508451 0.000000 11 H 2.186041 4.312582 4.758234 4.133308 2.496537 12 H 1.100789 2.496536 4.133289 4.758278 4.312583 13 H 3.207687 2.504610 1.801739 2.886837 4.194628 14 H 3.681700 4.194590 2.886873 1.801738 2.504629 15 C 3.966900 5.223069 4.699241 4.117739 3.983637 16 C 3.964894 4.721167 3.609825 3.160724 3.939740 17 C 3.710163 3.939052 3.160495 3.610418 4.721634 18 C 3.527320 3.983404 4.117879 4.699623 5.223078 19 O 3.728580 4.830370 4.937349 4.937376 4.830235 20 H 4.567721 5.292890 3.702468 2.735603 3.763166 21 H 4.106460 3.762071 2.735433 3.703373 5.293470 22 O 3.865347 3.970211 4.683205 5.653822 6.171538 23 O 4.624472 6.171726 5.653363 4.682775 3.970363 11 12 13 14 15 11 H 0.000000 12 H 2.462707 0.000000 13 H 4.754192 4.129085 0.000000 14 H 4.129066 4.754146 2.254778 0.000000 15 C 3.604610 4.311622 5.888722 5.436284 0.000000 16 C 4.191400 4.570269 5.055651 4.745622 1.497234 17 C 4.570287 4.190876 4.745384 5.055954 2.303768 18 C 4.311244 3.604063 5.436272 5.888842 2.272788 19 O 3.738252 3.738356 6.087690 6.087663 1.409313 20 H 4.644930 5.326354 5.114743 4.465451 2.268249 21 H 5.326265 4.644097 4.465121 5.115188 3.379167 22 O 4.925980 3.649061 5.874672 6.673629 3.403887 23 O 3.649974 4.926740 6.673535 5.874571 1.216898 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 C 2.303769 1.497235 0.000000 19 O 2.356223 2.356223 1.409313 0.000000 20 H 1.090244 2.216300 3.379167 3.382954 0.000000 21 H 2.216300 1.090244 2.268251 3.382955 2.760403 22 O 3.504741 2.507147 1.216899 2.241644 4.564872 23 O 2.507145 3.504740 3.403887 2.241645 2.926490 21 22 23 21 H 0.000000 22 O 2.926492 0.000000 23 O 4.564871 4.446345 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1314031 0.6364096 0.5346716 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1326659074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.916648371744E-01 A.U. after 11 cycles Convg = 0.4956D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.03D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.53D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.21D-05 Max=1.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-06 Max=4.63D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=9.28D-06 LinEq1: Iter= 8 NonCon= 11 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.52D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576869 0.000005878 0.000334581 2 6 -0.000342603 -0.000002792 0.000160252 3 6 -0.000342543 0.000002602 0.000160174 4 6 -0.000576273 -0.000006198 0.000334145 5 6 -0.000780722 0.000003037 0.000479227 6 6 -0.000781057 -0.000003465 0.000479516 7 1 -0.000048334 0.000000405 0.000027663 8 1 -0.000012819 0.000000756 0.000024356 9 1 -0.000012842 -0.000000778 0.000024316 10 1 -0.000048240 -0.000000431 0.000027595 11 1 -0.000081494 -0.000001124 0.000047930 12 1 -0.000081559 0.000001088 0.000047966 13 1 -0.000026192 0.000001038 -0.000006325 14 1 -0.000026197 -0.000001030 -0.000006294 15 6 0.000433199 -0.000003047 -0.000244661 16 6 0.000765221 0.000002949 -0.000488143 17 6 0.000765274 -0.000002590 -0.000488213 18 6 0.000433292 0.000003293 -0.000244784 19 8 0.000293409 0.000000110 -0.000113885 20 1 0.000084634 -0.000002830 -0.000050474 21 1 0.000084644 0.000002870 -0.000050483 22 8 0.000439164 0.000003102 -0.000227390 23 8 0.000438908 -0.000002843 -0.000227070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781057 RMS 0.000285677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 11.90369 # 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 -1.922460 -1.409628 0.660087 2 6 0 -2.719225 -0.761176 -0.408173 3 6 0 -2.719494 0.760648 -0.407776 4 6 0 -1.922903 1.408825 0.660781 5 6 0 -1.234575 0.723684 1.587285 6 6 0 -1.234355 -0.724726 1.586933 7 1 0 -1.933521 -2.510965 0.652461 8 1 0 -2.336540 -1.128159 -1.401242 9 1 0 -2.336994 1.128281 -1.400676 10 1 0 -1.934298 2.510162 0.653686 11 1 0 -0.653901 1.230721 2.373053 12 1 0 -0.653539 -1.231968 2.372465 13 1 0 -3.779828 -1.127830 -0.322819 14 1 0 -3.780220 1.126884 -0.322173 15 6 0 1.668312 1.136723 -0.414581 16 6 0 0.802682 0.674498 -1.545405 17 6 0 0.802922 -0.674331 -1.545289 18 6 0 1.668713 -1.136054 -0.414383 19 8 0 2.185555 0.000483 0.239289 20 1 0 0.289495 1.380161 -2.199092 21 1 0 0.289984 -1.380287 -2.198854 22 8 0 1.992520 -2.222750 0.027269 23 8 0 1.991739 2.223610 0.026878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482061 0.000000 3 C 2.546702 1.521824 0.000000 4 C 2.818453 2.546703 1.482061 0.000000 5 C 2.425675 2.896696 2.487291 1.342245 0.000000 6 C 1.342246 2.487291 2.896694 2.425674 1.448410 7 H 1.101419 2.191811 3.527791 3.919813 3.438804 8 H 2.121265 1.125749 2.168229 3.295348 3.684418 9 H 3.295385 2.168228 1.125748 2.121268 3.210441 10 H 3.919813 3.527791 2.191811 1.101419 2.133711 11 H 3.393366 3.996052 3.495805 2.138682 1.100773 12 H 2.138682 3.495805 3.996051 3.393366 2.186020 13 H 2.120220 1.125432 2.167458 3.293972 3.681699 14 H 3.293934 2.167459 1.125432 2.120216 3.207633 15 C 4.531275 4.780433 4.403898 3.758626 3.550327 16 C 4.078502 3.969671 3.702343 3.582640 3.737189 17 C 3.582186 3.702175 3.969951 4.078775 3.989844 18 C 3.758437 4.403927 4.780573 4.531235 3.986776 19 O 4.363631 5.005617 5.005602 4.363544 3.746653 20 H 4.566242 4.104280 3.556209 3.615854 4.134053 21 H 3.615151 3.556006 4.104695 4.566567 4.591930 22 O 4.048295 4.952408 5.594014 5.377751 4.639964 23 O 5.377948 5.593872 4.952261 4.048472 3.885068 6 7 8 9 10 6 C 0.000000 7 H 2.133711 0.000000 8 H 3.210415 2.508441 0.000000 9 H 3.684461 4.197889 2.256440 0.000000 10 H 3.438804 5.021127 4.197846 2.508418 0.000000 11 H 2.186020 4.312549 4.758244 4.133318 2.496519 12 H 1.100773 2.496518 4.133296 4.758296 4.312549 13 H 3.207659 2.504613 1.801687 2.886794 4.194583 14 H 3.681654 4.194539 2.886836 1.801686 2.504634 15 C 3.987045 5.236163 4.705532 4.124915 4.000791 16 C 3.989848 4.739683 3.622854 3.175599 3.961909 17 C 3.736824 3.961244 3.175364 3.623450 4.740133 18 C 3.549966 4.000578 4.125046 4.705919 5.236158 19 O 3.746713 4.841990 4.941105 4.941140 4.841839 20 H 4.592020 5.311686 3.718103 2.756692 3.789525 21 H 4.133468 3.788457 2.756516 3.719007 5.312251 22 O 3.884501 3.985941 4.688233 5.658013 6.181646 23 O 4.640489 6.181846 5.657550 4.687812 3.986071 11 12 13 14 15 11 H 0.000000 12 H 2.462689 0.000000 13 H 4.754146 4.129054 0.000000 14 H 4.129031 4.754092 2.254713 0.000000 15 C 3.629382 4.332356 5.900749 5.449325 0.000000 16 C 4.217266 4.594006 5.073707 4.764866 1.497240 17 C 4.594013 4.216756 4.764629 5.074011 2.303761 18 C 4.331970 3.628853 5.449316 5.900870 2.272777 19 O 3.758850 3.758967 6.097118 6.097090 1.409301 20 H 4.670849 5.348987 5.135153 4.488826 2.268232 21 H 5.348889 4.670032 4.488497 5.135602 3.379166 22 O 4.942945 3.671951 5.885695 6.683314 3.403880 23 O 3.672843 4.943712 6.683219 5.885589 1.216887 16 17 18 19 20 16 C 0.000000 17 C 1.348828 0.000000 18 C 2.303761 1.497241 0.000000 19 O 2.356218 2.356218 1.409301 0.000000 20 H 1.090242 2.216303 3.379166 3.382936 0.000000 21 H 2.216303 1.090242 2.268233 3.382936 2.760448 22 O 3.504719 2.507126 1.216887 2.241646 4.564859 23 O 2.507125 3.504718 3.403880 2.241646 2.926428 21 22 23 21 H 0.000000 22 O 2.926430 0.000000 23 O 4.564858 4.446360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293678 0.6315650 0.5316990 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6118922902 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.918422279722E-01 A.U. after 11 cycles Convg = 0.4535D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.02D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.50D-04 Max=8.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-04 Max=1.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.24D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.93D-06 Max=4.61D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.38D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 10 RMS=1.03D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=7.46D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000545302 0.000005756 0.000312042 2 6 -0.000329388 -0.000002666 0.000152376 3 6 -0.000329366 0.000002474 0.000152326 4 6 -0.000544722 -0.000006055 0.000311622 5 6 -0.000736420 0.000003070 0.000445981 6 6 -0.000736755 -0.000003464 0.000446267 7 1 -0.000045554 0.000000392 0.000025696 8 1 -0.000013121 0.000000694 0.000022962 9 1 -0.000013152 -0.000000712 0.000022921 10 1 -0.000045461 -0.000000416 0.000025628 11 1 -0.000076712 -0.000001083 0.000044390 12 1 -0.000076777 0.000001051 0.000044426 13 1 -0.000025084 0.000000998 -0.000005333 14 1 -0.000025096 -0.000000994 -0.000005294 15 6 0.000410916 -0.000002951 -0.000229019 16 6 0.000716942 0.000002796 -0.000450701 17 6 0.000716986 -0.000002454 -0.000450766 18 6 0.000411004 0.000003183 -0.000229132 19 8 0.000285169 0.000000101 -0.000111695 20 1 0.000079096 -0.000002706 -0.000046334 21 1 0.000079106 0.000002744 -0.000046344 22 8 0.000421969 0.000002847 -0.000216166 23 8 0.000421720 -0.000002605 -0.000215854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736755 RMS 0.000269087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 12.16249 # 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 -1.931864 -1.409617 0.665402 2 6 0 -2.724972 -0.761174 -0.405567 3 6 0 -2.725241 0.760643 -0.405171 4 6 0 -1.932297 1.408809 0.666087 5 6 0 -1.247178 0.723674 1.594950 6 6 0 -1.246963 -0.724723 1.594603 7 1 0 -1.942843 -2.510946 0.657676 8 1 0 -2.339031 -1.128186 -1.397342 9 1 0 -2.339493 1.128305 -1.396780 10 1 0 -1.943601 2.510138 0.658886 11 1 0 -0.669164 1.230709 2.382657 12 1 0 -0.668814 -1.231964 2.382079 13 1 0 -3.785875 -1.127795 -0.323788 14 1 0 -3.786267 1.126849 -0.323132 15 6 0 1.675434 1.136720 -0.418463 16 6 0 0.814891 0.674494 -1.553169 17 6 0 0.815132 -0.674321 -1.553054 18 6 0 1.675837 -1.136047 -0.418267 19 8 0 2.189401 0.000484 0.237969 20 1 0 0.304914 1.380188 -2.209325 21 1 0 0.305405 -1.380308 -2.209090 22 8 0 1.998030 -2.222756 0.024500 23 8 0 1.997246 2.223619 0.024113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482051 0.000000 3 C 2.546684 1.521817 0.000000 4 C 2.818427 2.546685 1.482051 0.000000 5 C 2.425652 2.896674 2.487272 1.342231 0.000000 6 C 1.342231 2.487272 2.896673 2.425651 1.448398 7 H 1.101410 2.191784 3.527759 3.919778 3.438779 8 H 2.121296 1.125729 2.168233 3.295378 3.684473 9 H 3.295421 2.168231 1.125728 2.121300 3.210502 10 H 3.919778 3.527759 2.191783 1.101410 2.133699 11 H 3.393332 3.996016 3.495769 2.138653 1.100758 12 H 2.138653 3.495769 3.996015 3.393332 2.186000 13 H 2.120207 1.125439 2.167433 3.293928 3.681641 14 H 3.293884 2.167434 1.125440 2.120203 3.207579 15 C 4.546558 4.792259 4.416735 3.777037 3.572967 16 C 4.100029 3.988579 3.722614 3.607126 3.763668 17 C 3.606687 3.722446 3.988858 4.100291 4.014653 18 C 3.776861 4.416765 4.792399 4.546509 4.006946 19 O 4.376747 5.014512 5.014497 4.376650 3.764900 20 H 4.588055 4.125432 3.580593 3.643341 4.160830 21 H 3.642654 3.580392 4.125846 4.588369 4.616056 22 O 4.063990 4.962654 5.603086 5.389562 4.656086 23 O 5.389765 5.602943 4.962506 4.064156 3.904312 6 7 8 9 10 6 C 0.000000 7 H 2.133699 0.000000 8 H 3.210472 2.508403 0.000000 9 H 3.684523 4.197888 2.256491 0.000000 10 H 3.438779 5.021084 4.197837 2.508378 0.000000 11 H 2.186000 4.312517 4.758280 4.133356 2.496501 12 H 1.100758 2.496500 4.133330 4.758341 4.312517 13 H 3.207610 2.504625 1.801632 2.886749 4.194542 14 H 3.681588 4.194490 2.886798 1.801632 2.504649 15 C 4.007220 5.249330 4.712104 4.132410 4.018006 16 C 4.014663 4.758146 3.636091 3.190696 3.983975 17 C 3.763313 3.983333 3.190452 3.636693 4.758578 18 C 3.572617 4.017815 4.132530 4.712499 5.249310 19 O 3.764968 4.853749 4.945183 4.945227 4.853581 20 H 4.616151 5.330388 3.733859 2.777870 3.815658 21 H 4.160255 3.814618 2.777686 3.734765 5.330937 22 O 3.903756 4.001805 4.693593 5.662486 6.191865 23 O 4.656615 6.192076 5.662016 4.693182 4.001913 11 12 13 14 15 11 H 0.000000 12 H 2.462673 0.000000 13 H 4.754080 4.129000 0.000000 14 H 4.128973 4.754017 2.254644 0.000000 15 C 3.654073 4.353067 5.912943 5.462542 0.000000 16 C 4.242938 4.617590 5.091824 4.784169 1.497245 17 C 4.617585 4.242444 4.783932 5.092130 2.303754 18 C 4.352670 3.653563 5.462535 5.913064 2.272767 19 O 3.779488 3.779620 6.106760 6.106730 1.409290 20 H 4.696539 5.371450 5.155559 4.512169 2.268213 21 H 5.371344 4.695737 4.511840 5.156011 3.379165 22 O 4.959965 3.694849 5.896932 6.693190 3.403874 23 O 3.695720 4.960739 6.693094 5.896822 1.216876 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 C 2.303755 1.497246 0.000000 19 O 2.356213 2.356214 1.409290 0.000000 20 H 1.090240 2.216308 3.379165 3.382917 0.000000 21 H 2.216308 1.090240 2.268214 3.382917 2.760496 22 O 3.504698 2.507105 1.216876 2.241648 4.564847 23 O 2.507104 3.504698 3.403875 2.241649 2.926365 21 22 23 21 H 0.000000 22 O 2.926367 0.000000 23 O 4.564846 4.446375 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1274096 0.6267426 0.5287074 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0933330215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.920090566016E-01 A.U. after 11 cycles Convg = 0.4773D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.11D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.28D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.47D-04 Max=8.13D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.27D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.95D-06 Max=4.58D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.40D-07 Max=8.09D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.93D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515268 0.000005566 0.000290529 2 6 -0.000317507 -0.000002524 0.000145191 3 6 -0.000317522 0.000002333 0.000145167 4 6 -0.000514704 -0.000005845 0.000290124 5 6 -0.000692975 0.000003050 0.000413558 6 6 -0.000693307 -0.000003413 0.000413842 7 1 -0.000042937 0.000000375 0.000023844 8 1 -0.000013478 0.000000634 0.000021608 9 1 -0.000013518 -0.000000647 0.000021566 10 1 -0.000042846 -0.000000399 0.000023778 11 1 -0.000071968 -0.000001033 0.000040952 12 1 -0.000072035 0.000001005 0.000040987 13 1 -0.000024125 0.000000949 -0.000004322 14 1 -0.000024145 -0.000000950 -0.000004274 15 6 0.000389612 -0.000002865 -0.000214002 16 6 0.000671360 0.000002651 -0.000415627 17 6 0.000671395 -0.000002332 -0.000415689 18 6 0.000389683 0.000003093 -0.000214117 19 8 0.000277085 0.000000091 -0.000109045 20 1 0.000073871 -0.000002588 -0.000042479 21 1 0.000073880 0.000002625 -0.000042486 22 8 0.000404847 0.000002624 -0.000204700 23 8 0.000404603 -0.000002400 -0.000204405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693307 RMS 0.000253211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 12.42129 # 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 -1.941322 -1.409607 0.670660 2 6 0 -2.730876 -0.761172 -0.402924 3 6 0 -2.731144 0.760637 -0.402528 4 6 0 -1.941745 1.408794 0.671338 5 6 0 -1.259782 0.723665 1.602506 6 6 0 -1.259575 -0.724721 1.602165 7 1 0 -1.952198 -2.510927 0.662822 8 1 0 -2.341796 -1.128216 -1.393435 9 1 0 -2.342271 1.128331 -1.392878 10 1 0 -1.952937 2.510115 0.664017 11 1 0 -0.684368 1.230698 2.392095 12 1 0 -0.684031 -1.231961 2.391527 13 1 0 -3.792059 -1.127759 -0.324599 14 1 0 -3.792452 1.126811 -0.323932 15 6 0 1.682620 1.136717 -0.422319 16 6 0 0.827055 0.674490 -1.560789 17 6 0 0.827297 -0.674311 -1.560675 18 6 0 1.683024 -1.136040 -0.422125 19 8 0 2.193376 0.000485 0.236600 20 1 0 0.320229 1.380217 -2.219344 21 1 0 0.320721 -1.380330 -2.219111 22 8 0 2.003653 -2.222763 0.021714 23 8 0 2.002866 2.223629 0.021332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482041 0.000000 3 C 2.546667 1.521809 0.000000 4 C 2.818400 2.546667 1.482041 0.000000 5 C 2.425630 2.896654 2.487254 1.342218 0.000000 6 C 1.342218 2.487255 2.896653 2.425630 1.448386 7 H 1.101402 2.191757 3.527728 3.919744 3.438755 8 H 2.121332 1.125707 2.168238 3.295413 3.684546 9 H 3.295464 2.168236 1.125707 2.121336 3.210586 10 H 3.919744 3.527728 2.191756 1.101402 2.133689 11 H 3.393299 3.995982 3.495736 2.138626 1.100743 12 H 2.138626 3.495736 3.995981 3.393299 2.185982 13 H 2.120191 1.125447 2.167407 3.293881 3.681567 14 H 3.293829 2.167409 1.125448 2.120186 3.207507 15 C 4.561943 4.804300 4.429802 3.795541 3.595589 16 C 4.121497 4.007574 3.742963 3.631508 3.789953 17 C 3.631083 3.742796 4.007853 4.121747 4.039301 18 C 3.795379 4.429832 4.804441 4.561885 4.027126 19 O 4.390044 5.023680 5.023665 4.389938 3.783251 20 H 4.609756 4.146585 3.604938 3.670611 4.187366 21 H 3.669941 3.604737 4.146998 4.610060 4.639994 22 O 4.079851 4.973161 5.612394 5.401516 4.672296 23 O 5.401726 5.612249 4.973013 4.080003 3.923631 6 7 8 9 10 6 C 0.000000 7 H 2.133688 0.000000 8 H 3.210550 2.508360 0.000000 9 H 3.684605 4.197888 2.256547 0.000000 10 H 3.438755 5.021042 4.197829 2.508330 0.000000 11 H 2.185982 4.312486 4.758338 4.133417 2.496483 12 H 1.100743 2.496482 4.133387 4.758409 4.312487 13 H 3.207544 2.504644 1.801575 2.886703 4.194503 14 H 3.681506 4.194443 2.886760 1.801575 2.504673 15 C 4.027405 5.262579 4.718995 4.140266 4.035297 16 C 4.039318 4.776565 3.649572 3.206056 4.005950 17 C 3.789608 4.005332 3.205799 3.650182 4.776978 18 C 3.595250 4.035128 4.140373 4.719400 5.262543 19 O 3.783326 4.865659 4.949623 4.949679 4.865473 20 H 4.640094 5.349000 3.749765 2.799178 3.841578 21 H 4.186801 3.840566 2.798982 3.750675 5.349532 22 O 3.923087 4.017812 4.699320 5.667271 6.202200 23 O 4.672828 6.202424 5.666791 4.698923 4.017896 11 12 13 14 15 11 H 0.000000 12 H 2.462659 0.000000 13 H 4.753998 4.128927 0.000000 14 H 4.128896 4.753924 2.254570 0.000000 15 C 3.678639 4.373717 5.925328 5.475964 0.000000 16 C 4.268378 4.640984 5.110038 4.803567 1.497250 17 C 4.640967 4.267901 4.803327 5.110347 2.303748 18 C 4.373308 3.678150 5.475958 5.925451 2.272757 19 O 3.800130 3.800276 6.116642 6.116611 1.409279 20 H 4.721963 5.393713 5.175994 4.535520 2.268194 21 H 5.393597 4.721178 4.535188 5.176450 3.379165 22 O 4.977002 3.717707 5.908405 6.703278 3.403870 23 O 3.718555 4.977785 6.703181 5.908293 1.216865 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 C 2.303748 1.497251 0.000000 19 O 2.356209 2.356209 1.409279 0.000000 20 H 1.090238 2.216314 3.379165 3.382898 0.000000 21 H 2.216314 1.090238 2.268195 3.382899 2.760546 22 O 3.504678 2.507085 1.216865 2.241652 4.564835 23 O 2.507083 3.504678 3.403870 2.241652 2.926301 21 22 23 21 H 0.000000 22 O 2.926304 0.000000 23 O 4.564834 4.446392 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255303 0.6219411 0.5256962 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5768726839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.921658020378E-01 A.U. after 11 cycles Convg = 0.4601D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.01D-03 Max=3.53D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.44D-04 Max=8.16D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.30D-05 Max=1.69D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.96D-06 Max=4.51D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.42D-07 Max=7.94D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.44D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.55D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.24D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486723 0.000005308 0.000270032 2 6 -0.000306850 -0.000002364 0.000138645 3 6 -0.000306908 0.000002171 0.000138651 4 6 -0.000486173 -0.000005570 0.000269642 5 6 -0.000650546 0.000002974 0.000382112 6 6 -0.000650878 -0.000003306 0.000382393 7 1 -0.000040475 0.000000355 0.000022101 8 1 -0.000013882 0.000000576 0.000020289 9 1 -0.000013931 -0.000000582 0.000020245 10 1 -0.000040385 -0.000000377 0.000022037 11 1 -0.000067288 -0.000000974 0.000037633 12 1 -0.000067356 0.000000950 0.000037668 13 1 -0.000023310 0.000000893 -0.000003299 14 1 -0.000023338 -0.000000898 -0.000003242 15 6 0.000369261 -0.000002774 -0.000199639 16 6 0.000628438 0.000002519 -0.000382866 17 6 0.000628472 -0.000002214 -0.000382919 18 6 0.000369336 0.000002983 -0.000199741 19 8 0.000269096 0.000000086 -0.000105963 20 1 0.000068959 -0.000002477 -0.000038896 21 1 0.000068965 0.000002511 -0.000038903 22 8 0.000387872 0.000002445 -0.000193132 23 8 0.000387646 -0.000002236 -0.000192849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650878 RMS 0.000238060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 12.68009 # 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 -1.950838 -1.409597 0.675859 2 6 0 -2.736960 -0.761170 -0.400232 3 6 0 -2.737230 0.760632 -0.399836 4 6 0 -1.951252 1.408778 0.676529 5 6 0 -1.272371 0.723656 1.609934 6 6 0 -1.272170 -0.724719 1.609598 7 1 0 -1.961594 -2.510909 0.667898 8 1 0 -2.344876 -1.128247 -1.389521 9 1 0 -2.345366 1.128361 -1.388969 10 1 0 -1.962312 2.510092 0.669077 11 1 0 -0.699478 1.230689 2.401334 12 1 0 -0.699155 -1.231959 2.400777 13 1 0 -3.798404 -1.127722 -0.325227 14 1 0 -3.798798 1.126770 -0.324545 15 6 0 1.689874 1.136714 -0.426146 16 6 0 0.839182 0.674487 -1.568266 17 6 0 0.839423 -0.674302 -1.568154 18 6 0 1.690280 -1.136034 -0.425954 19 8 0 2.197483 0.000487 0.235185 20 1 0 0.335446 1.380246 -2.229152 21 1 0 0.335939 -1.380352 -2.228921 22 8 0 2.009388 -2.222769 0.018920 23 8 0 2.008597 2.223639 0.018541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482032 0.000000 3 C 2.546650 1.521802 0.000000 4 C 2.818375 2.546650 1.482031 0.000000 5 C 2.425609 2.896636 2.487238 1.342206 0.000000 6 C 1.342206 2.487238 2.896635 2.425609 1.448375 7 H 1.101394 2.191731 3.527697 3.919711 3.438732 8 H 2.121372 1.125685 2.168244 3.295451 3.684636 9 H 3.295511 2.168242 1.125684 2.121377 3.210688 10 H 3.919711 3.527698 2.191730 1.101394 2.133678 11 H 3.393269 3.995949 3.495703 2.138599 1.100728 12 H 2.138599 3.495703 3.995948 3.393268 2.185965 13 H 2.120171 1.125456 2.167381 3.293831 3.681480 14 H 3.293770 2.167382 1.125456 2.120166 3.207420 15 C 4.577434 4.816585 4.443127 3.814146 3.618167 16 C 4.142911 4.026686 3.763425 3.655791 3.816022 17 C 3.655382 3.763257 4.026966 4.143150 4.063767 18 C 3.813997 4.443156 4.816728 4.577367 4.047294 19 O 4.403533 5.033151 5.033137 4.403416 3.801684 20 H 4.631351 4.167768 3.629278 3.697672 4.213640 21 H 3.697020 3.629076 4.168181 4.631644 4.663723 22 O 4.095877 4.983952 5.621959 5.413617 4.688570 23 O 5.413834 5.621812 4.983804 4.096016 3.942997 6 7 8 9 10 6 C 0.000000 7 H 2.133678 0.000000 8 H 3.210646 2.508313 0.000000 9 H 3.684705 4.197889 2.256608 0.000000 10 H 3.438731 5.021001 4.197820 2.508278 0.000000 11 H 2.185964 4.312458 4.758413 4.133499 2.496465 12 H 1.100728 2.496464 4.133463 4.758497 4.312458 13 H 3.207463 2.504670 1.801517 2.886655 4.194468 14 H 3.681408 4.194398 2.886722 1.801517 2.504704 15 C 4.047578 5.275918 4.726241 4.148525 4.052671 16 C 4.063791 4.794947 3.663335 3.221722 4.027843 17 C 3.815688 4.027251 3.221450 3.663958 4.795340 18 C 3.617839 4.052527 4.148615 4.726660 5.275865 19 O 3.801767 4.877733 4.954467 4.954539 4.877528 20 H 4.663829 5.367530 3.765853 2.820657 3.867295 21 H 4.213086 3.866313 2.820447 3.766770 5.368044 22 O 3.942465 4.033967 4.705454 5.672399 6.212655 23 O 4.689105 6.212892 5.671906 4.705073 4.034027 11 12 13 14 15 11 H 0.000000 12 H 2.462648 0.000000 13 H 4.753902 4.128838 0.000000 14 H 4.128801 4.753816 2.254493 0.000000 15 C 3.703036 4.394266 5.937934 5.489621 0.000000 16 C 4.293548 4.664153 5.128382 4.823096 1.497254 17 C 4.664122 4.293089 4.822852 5.128696 2.303742 18 C 4.393845 3.702568 5.489614 5.938058 2.272748 19 O 3.820731 3.820894 6.126792 6.126761 1.409269 20 H 4.747087 5.415742 5.196494 4.558920 2.268174 21 H 5.415614 4.746319 4.558582 5.196956 3.379165 22 O 4.994018 3.740475 5.920136 6.713598 3.403866 23 O 3.741299 4.994810 6.713499 5.920022 1.216855 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 C 2.303743 1.497255 0.000000 19 O 2.356204 2.356204 1.409269 0.000000 20 H 1.090236 2.216321 3.379165 3.382879 0.000000 21 H 2.216321 1.090236 2.268175 3.382880 2.760598 22 O 3.504659 2.507064 1.216855 2.241655 4.564825 23 O 2.507063 3.504659 3.403866 2.241655 2.926238 21 22 23 21 H 0.000000 22 O 2.926241 0.000000 23 O 4.564824 4.446408 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237319 0.6171598 0.5226648 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0624088435 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.923129501396E-01 A.U. after 11 cycles Convg = 0.4516D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=8.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-04 Max=1.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.32D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.97D-06 Max=4.41D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.44D-07 Max=7.87D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=6.93D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.01D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459625 0.000004991 0.000250544 2 6 -0.000297318 -0.000002185 0.000132685 3 6 -0.000297422 0.000001993 0.000132724 4 6 -0.000459089 -0.000005235 0.000250169 5 6 -0.000609276 0.000002844 0.000351769 6 6 -0.000609607 -0.000003149 0.000352048 7 1 -0.000038156 0.000000331 0.000020461 8 1 -0.000014322 0.000000516 0.000019002 9 1 -0.000014380 -0.000000515 0.000018956 10 1 -0.000038068 -0.000000351 0.000020399 11 1 -0.000062690 -0.000000906 0.000034448 12 1 -0.000062760 0.000000886 0.000034482 13 1 -0.000022630 0.000000828 -0.000002270 14 1 -0.000022667 -0.000000839 -0.000002203 15 6 0.000349877 -0.000002643 -0.000185925 16 6 0.000588133 0.000002391 -0.000352345 17 6 0.000588162 -0.000002103 -0.000352393 18 6 0.000349948 0.000002840 -0.000186019 19 8 0.000261147 0.000000080 -0.000102480 20 1 0.000064355 -0.000002372 -0.000035576 21 1 0.000064359 0.000002403 -0.000035582 22 8 0.000371118 0.000002316 -0.000181580 23 8 0.000370910 -0.000002121 -0.000181314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609607 RMS 0.000223643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 12.93889 # 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 -1.960418 -1.409587 0.680995 2 6 0 -2.743250 -0.761168 -0.397484 3 6 0 -2.743523 0.760627 -0.397087 4 6 0 -1.960820 1.408763 0.681656 5 6 0 -1.284923 0.723648 1.617212 6 6 0 -1.284730 -0.724716 1.616882 7 1 0 -1.971039 -2.510892 0.672903 8 1 0 -2.348313 -1.128280 -1.385598 9 1 0 -2.348821 1.128393 -1.385050 10 1 0 -1.971736 2.510070 0.674065 11 1 0 -0.714456 1.230680 2.410344 12 1 0 -0.714150 -1.231958 2.409798 13 1 0 -3.804935 -1.127685 -0.325643 14 1 0 -3.805331 1.126728 -0.324943 15 6 0 1.697200 1.136712 -0.429941 16 6 0 0.851277 0.674484 -1.575603 17 6 0 0.851519 -0.674293 -1.575492 18 6 0 1.697607 -1.136028 -0.429751 19 8 0 2.201729 0.000488 0.233728 20 1 0 0.350575 1.380275 -2.238753 21 1 0 0.351069 -1.380374 -2.238523 22 8 0 2.015233 -2.222776 0.016125 23 8 0 2.014439 2.223649 0.015750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482022 0.000000 3 C 2.546633 1.521795 0.000000 4 C 2.818350 2.546633 1.482022 0.000000 5 C 2.425589 2.896618 2.487223 1.342194 0.000000 6 C 1.342194 2.487223 2.896617 2.425589 1.448364 7 H 1.101386 2.191705 3.527668 3.919678 3.438709 8 H 2.121415 1.125662 2.168251 3.295493 3.684739 9 H 3.295564 2.168249 1.125661 2.121421 3.210806 10 H 3.919679 3.527669 2.191705 1.101386 2.133668 11 H 3.393239 3.995918 3.495672 2.138574 1.100714 12 H 2.138574 3.495673 3.995917 3.393239 2.185948 13 H 2.120149 1.125464 2.167353 3.293779 3.681383 14 H 3.293707 2.167355 1.125465 2.120143 3.207319 15 C 4.593037 4.829141 4.456741 3.832854 3.640675 16 C 4.164278 4.045947 3.784033 3.679983 3.841853 17 C 3.679590 3.783862 4.046228 4.164504 4.088029 18 C 3.832719 4.456767 4.829286 4.592960 4.067424 19 O 4.417219 5.042952 5.042941 4.417092 3.820174 20 H 4.652843 4.189010 3.653648 3.724533 4.239632 21 H 3.723898 3.653444 4.189424 4.653125 4.687225 22 O 4.112071 4.995051 5.631802 5.425865 4.704883 23 O 5.426089 5.631652 4.994905 4.112196 3.962383 6 7 8 9 10 6 C 0.000000 7 H 2.133668 0.000000 8 H 3.210756 2.508262 0.000000 9 H 3.684820 4.197891 2.256673 0.000000 10 H 3.438709 5.020962 4.197810 2.508222 0.000000 11 H 2.185948 4.312431 4.758503 4.133597 2.496448 12 H 1.100714 2.496447 4.133554 4.758601 4.312431 13 H 3.207370 2.504702 1.801458 2.886607 4.194436 14 H 3.681299 4.194354 2.886685 1.801458 2.504740 15 C 4.067715 5.289353 4.733882 4.157233 4.070139 16 C 4.088061 4.813301 3.677422 3.237742 4.049664 17 C 3.841529 4.049099 3.237451 3.678060 4.813672 18 C 3.640359 4.070019 4.157303 4.734319 5.289283 19 O 3.820266 4.889979 4.959760 4.959851 4.889755 20 H 4.687337 5.385983 3.782158 2.842357 3.892823 21 H 4.239089 3.891871 2.842129 3.783086 5.386478 22 O 3.961863 4.050275 4.712036 5.677904 6.223233 23 O 4.705422 6.223485 5.677395 4.711674 4.050310 11 12 13 14 15 11 H 0.000000 12 H 2.462638 0.000000 13 H 4.753795 4.128736 0.000000 14 H 4.128693 4.753694 2.254413 0.000000 15 C 3.727215 4.414672 5.950786 5.503542 0.000000 16 C 4.318408 4.687057 5.146894 4.842796 1.497258 17 C 4.687012 4.317968 4.842545 5.147213 2.303737 18 C 4.414238 3.726770 5.503533 5.950914 2.272740 19 O 3.841245 3.841426 6.137237 6.137207 1.409260 20 H 4.771872 5.437502 5.217098 4.582413 2.268153 21 H 5.437363 4.771123 4.582066 5.217568 3.379166 22 O 5.010973 3.763100 5.932148 6.724171 3.403863 23 O 3.763899 5.011774 6.724069 5.932035 1.216846 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 C 2.303737 1.497259 0.000000 19 O 2.356199 2.356199 1.409260 0.000000 20 H 1.090234 2.216329 3.379166 3.382861 0.000000 21 H 2.216329 1.090234 2.268155 3.382861 2.760650 22 O 3.504641 2.507044 1.216846 2.241659 4.564815 23 O 2.507043 3.504640 3.403863 2.241659 2.926176 21 22 23 21 H 0.000000 22 O 2.926178 0.000000 23 O 4.564815 4.446425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1220160 0.6123978 0.5196132 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5498566698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.924509906958E-01 A.U. after 11 cycles Convg = 0.4228D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.21D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.32D-01 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=3.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=8.24D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.34D-05 Max=1.60D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.98D-06 Max=4.24D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.46D-07 Max=7.88D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=8.00D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.49D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433931 0.000004616 0.000232052 2 6 -0.000288809 -0.000001988 0.000127266 3 6 -0.000288962 0.000001795 0.000127339 4 6 -0.000433412 -0.000004843 0.000231694 5 6 -0.000569280 0.000002668 0.000322626 6 6 -0.000569615 -0.000002946 0.000322904 7 1 -0.000035974 0.000000303 0.000018920 8 1 -0.000014788 0.000000455 0.000017746 9 1 -0.000014858 -0.000000447 0.000017698 10 1 -0.000035888 -0.000000322 0.000018860 11 1 -0.000058193 -0.000000830 0.000031408 12 1 -0.000058265 0.000000812 0.000031441 13 1 -0.000022074 0.000000757 -0.000001244 14 1 -0.000022122 -0.000000773 -0.000001165 15 6 0.000331433 -0.000002509 -0.000172870 16 6 0.000550389 0.000002274 -0.000323986 17 6 0.000550415 -0.000002003 -0.000324030 18 6 0.000331494 0.000002695 -0.000172958 19 8 0.000253201 0.000000074 -0.000098640 20 1 0.000060051 -0.000002273 -0.000032507 21 1 0.000060055 0.000002302 -0.000032513 22 8 0.000354663 0.000002214 -0.000170144 23 8 0.000354471 -0.000002033 -0.000169896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569615 RMS 0.000209966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 13.19769 # 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 -1.970064 -1.409577 0.686063 2 6 0 -2.749773 -0.761167 -0.394669 3 6 0 -2.750050 0.760621 -0.394269 4 6 0 -1.970455 1.408749 0.686715 5 6 0 -1.297418 0.723640 1.624320 6 6 0 -1.297233 -0.724714 1.623996 7 1 0 -1.980539 -2.510875 0.677835 8 1 0 -2.352149 -1.128313 -1.381664 9 1 0 -2.352682 1.128428 -1.381121 10 1 0 -1.981214 2.510048 0.678979 11 1 0 -0.729264 1.230672 2.419091 12 1 0 -0.728975 -1.231957 2.418559 13 1 0 -3.811677 -1.127648 -0.325818 14 1 0 -3.812079 1.126683 -0.325095 15 6 0 1.704600 1.136710 -0.433700 16 6 0 0.863348 0.674482 -1.582801 17 6 0 0.863591 -0.674285 -1.582690 18 6 0 1.705009 -1.136022 -0.433512 19 8 0 2.206115 0.000489 0.232237 20 1 0 0.365624 1.380305 -2.248151 21 1 0 0.366119 -1.380397 -2.247924 22 8 0 2.021188 -2.222783 0.013336 23 8 0 2.020391 2.223659 0.012966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482014 0.000000 3 C 2.546617 1.521788 0.000000 4 C 2.818326 2.546617 1.482013 0.000000 5 C 2.425570 2.896602 2.487209 1.342183 0.000000 6 C 1.342184 2.487209 2.896601 2.425570 1.448354 7 H 1.101379 2.191681 3.527640 3.919647 3.438688 8 H 2.121460 1.125638 2.168259 3.295537 3.684851 9 H 3.295620 2.168256 1.125637 2.121467 3.210936 10 H 3.919647 3.527641 2.191681 1.101379 2.133659 11 H 3.393212 3.995888 3.495643 2.138549 1.100700 12 H 2.138549 3.495643 3.995887 3.393211 2.185933 13 H 2.120124 1.125473 2.167325 3.293726 3.681277 14 H 3.293641 2.167328 1.125474 2.120118 3.207208 15 C 4.608753 4.841994 4.470672 3.851671 3.663085 16 C 4.185602 4.065389 3.804822 3.704091 3.867422 17 C 3.703713 3.804647 4.065674 4.185815 4.112064 18 C 3.851550 4.470694 4.842143 4.608666 4.087491 19 O 4.431108 5.053114 5.053106 4.430969 3.838696 20 H 4.674237 4.210344 3.678085 3.751202 4.265320 21 H 3.750584 3.677877 4.210760 4.674507 4.710477 22 O 4.128432 5.006481 5.641946 5.438260 4.721209 23 O 5.438491 5.641792 5.006338 4.128543 3.981755 6 7 8 9 10 6 C 0.000000 7 H 2.133659 0.000000 8 H 3.210877 2.508208 0.000000 9 H 3.684947 4.197894 2.256741 0.000000 10 H 3.438688 5.020923 4.197799 2.508161 0.000000 11 H 2.185932 4.312405 4.758603 4.133709 2.496431 12 H 1.100701 2.496430 4.133658 4.758719 4.312406 13 H 3.207267 2.504736 1.801398 2.886557 4.194406 14 H 3.681179 4.194310 2.886649 1.801398 2.504782 15 C 4.087789 5.302890 4.741960 4.166439 4.087706 16 C 4.112104 4.831632 3.691876 3.254165 4.071423 17 C 3.867109 4.070886 3.253849 3.692535 4.831981 18 C 3.662781 4.087612 4.166483 4.742420 5.302801 19 O 3.838797 4.902406 4.965546 4.965662 4.902161 20 H 4.710597 5.404365 3.798718 2.864327 3.918170 21 H 4.264788 3.917250 2.864076 3.799661 5.404840 22 O 3.981249 4.066740 4.719106 5.683824 6.233938 23 O 4.721752 6.234204 5.683293 4.718768 4.066747 11 12 13 14 15 11 H 0.000000 12 H 2.462629 0.000000 13 H 4.753679 4.128624 0.000000 14 H 4.128573 4.753562 2.254331 0.000000 15 C 3.751125 4.434891 5.963915 5.517758 0.000000 16 C 4.342913 4.709658 5.165611 4.862708 1.497262 17 C 4.709597 4.342494 4.862448 5.165939 2.303732 18 C 4.434441 3.750705 5.517744 5.964046 2.272733 19 O 3.861623 3.861824 6.148004 6.147975 1.409251 20 H 4.796282 5.458960 5.237847 4.606047 2.268133 21 H 5.458806 4.795552 4.605687 5.238326 3.379167 22 O 5.027821 3.785528 5.944465 6.735017 3.403860 23 O 3.786299 5.028635 6.734913 5.944354 1.216836 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 C 2.303732 1.497262 0.000000 19 O 2.356194 2.356194 1.409251 0.000000 20 H 1.090233 2.216338 3.379167 3.382843 0.000000 21 H 2.216337 1.090233 2.268134 3.382843 2.760702 22 O 3.504624 2.507025 1.216836 2.241663 4.564807 23 O 2.507024 3.504623 3.403860 2.241663 2.926115 21 22 23 21 H 0.000000 22 O 2.926117 0.000000 23 O 4.564806 4.446441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203845 0.6076549 0.5165411 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0391544800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.925804145149E-01 A.U. after 11 cycles Convg = 0.4059D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.23D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.34D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.37D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-04 Max=1.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.36D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 72 RMS=3.99D-06 Max=3.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.48D-07 Max=7.89D-06 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-07 Max=7.83D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.53D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409613 0.000004189 0.000214546 2 6 -0.000281226 -0.000001776 0.000122338 3 6 -0.000281436 0.000001583 0.000122454 4 6 -0.000409103 -0.000004400 0.000214199 5 6 -0.000530659 0.000002443 0.000294760 6 6 -0.000530996 -0.000002696 0.000295036 7 1 -0.000033922 0.000000271 0.000017473 8 1 -0.000015271 0.000000392 0.000016522 9 1 -0.000015353 -0.000000377 0.000016472 10 1 -0.000033835 -0.000000290 0.000017413 11 1 -0.000053811 -0.000000745 0.000028519 12 1 -0.000053886 0.000000732 0.000028553 13 1 -0.000021632 0.000000681 -0.000000227 14 1 -0.000021691 -0.000000703 -0.000000136 15 6 0.000313901 -0.000002371 -0.000160481 16 6 0.000515136 0.000002166 -0.000297703 17 6 0.000515155 -0.000001910 -0.000297741 18 6 0.000313954 0.000002544 -0.000160560 19 8 0.000245233 0.000000070 -0.000094487 20 1 0.000056041 -0.000002180 -0.000029678 21 1 0.000056043 0.000002208 -0.000029683 22 8 0.000338572 0.000002138 -0.000158910 23 8 0.000338398 -0.000001968 -0.000158680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530996 RMS 0.000197026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 13.45649 # 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 -1.979779 -1.409568 0.691057 2 6 0 -2.756555 -0.761165 -0.391778 3 6 0 -2.756838 0.760616 -0.391374 4 6 0 -1.980158 1.408734 0.691700 5 6 0 -1.309833 0.723632 1.631236 6 6 0 -1.309655 -0.724713 1.630918 7 1 0 -1.990100 -2.510859 0.682690 8 1 0 -2.356430 -1.128347 -1.377721 9 1 0 -2.356993 1.128465 -1.377181 10 1 0 -1.990751 2.510027 0.683816 11 1 0 -0.743859 1.230665 2.427542 12 1 0 -0.743588 -1.231957 2.427024 13 1 0 -3.818659 -1.127611 -0.325720 14 1 0 -3.819068 1.126636 -0.324968 15 6 0 1.712079 1.136709 -0.437419 16 6 0 0.875403 0.674480 -1.589860 17 6 0 0.875646 -0.674278 -1.589751 18 6 0 1.712488 -1.136017 -0.437233 19 8 0 2.210643 0.000491 0.230716 20 1 0 0.380602 1.380335 -2.257352 21 1 0 0.381098 -1.380420 -2.257126 22 8 0 2.027250 -2.222789 0.010563 23 8 0 2.026451 2.223668 0.010197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482005 0.000000 3 C 2.546601 1.521781 0.000000 4 C 2.818302 2.546602 1.482005 0.000000 5 C 2.425552 2.896586 2.487196 1.342174 0.000000 6 C 1.342174 2.487196 2.896585 2.425552 1.448344 7 H 1.101372 2.191658 3.527613 3.919617 3.438668 8 H 2.121507 1.125614 2.168268 3.295582 3.684971 9 H 3.295680 2.168264 1.125613 2.121515 3.211076 10 H 3.919617 3.527613 2.191657 1.101372 2.133650 11 H 3.393185 3.995860 3.495614 2.138526 1.100687 12 H 2.138526 3.495615 3.995859 3.393185 2.185918 13 H 2.120098 1.125482 2.167297 3.293672 3.681166 14 H 3.293573 2.167300 1.125483 2.120090 3.207087 15 C 4.624586 4.855173 4.484951 3.870597 3.685365 16 C 4.206887 4.085046 3.825829 3.728120 3.892702 17 C 3.727759 3.825647 4.085336 4.207086 4.135846 18 C 3.870491 4.484967 4.855327 4.624488 4.107466 19 O 4.445201 5.063663 5.063661 4.445051 3.857219 20 H 4.695537 4.231802 3.702628 3.777685 4.290681 21 H 3.777085 3.702414 4.232222 4.695794 4.733459 22 O 4.144959 5.018269 5.652412 5.450801 4.737520 23 O 5.451041 5.652253 5.018130 4.145055 4.001082 6 7 8 9 10 6 C 0.000000 7 H 2.133650 0.000000 8 H 3.211007 2.508153 0.000000 9 H 3.685084 4.197899 2.256811 0.000000 10 H 3.438668 5.020886 4.197787 2.508098 0.000000 11 H 2.185918 4.312381 4.758712 4.133832 2.496415 12 H 1.100687 2.496414 4.133772 4.758849 4.312381 13 H 3.207157 2.504774 1.801338 2.886506 4.194380 14 H 3.681051 4.194266 2.886615 1.801338 2.504827 15 C 4.107771 5.316533 4.750517 4.176191 4.105376 16 C 4.135896 4.849946 3.706741 3.271043 4.093125 17 C 3.892402 4.092618 3.270696 3.707428 4.850271 18 C 3.685074 4.105311 4.176203 4.751006 5.316424 19 O 3.857329 4.915018 4.971871 4.972018 4.914752 20 H 4.733586 5.422681 3.815571 2.886619 3.943347 21 H 4.290161 3.942460 2.886339 3.816536 5.423134 22 O 4.000590 4.083362 4.726710 5.690196 6.244770 23 O 4.738068 6.245052 5.689636 4.726401 4.083341 11 12 13 14 15 11 H 0.000000 12 H 2.462622 0.000000 13 H 4.753558 4.128504 0.000000 14 H 4.128443 4.753419 2.254248 0.000000 15 C 3.774713 4.454875 5.977347 5.532299 0.000000 16 C 4.367020 4.731912 5.184573 4.882873 1.497265 17 C 4.731832 4.366624 4.882600 5.184911 2.303727 18 C 4.454408 3.774319 5.532277 5.977484 2.272726 19 O 3.881810 3.882033 6.159117 6.159092 1.409242 20 H 4.820274 5.480077 5.258782 4.629870 2.268113 21 H 5.479908 4.819566 4.629492 5.259273 3.379168 22 O 5.044519 3.807700 5.957110 6.746159 3.403857 23 O 3.808441 5.045345 6.746052 5.957004 1.216827 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 C 2.303728 1.497266 0.000000 19 O 2.356189 2.356190 1.409242 0.000000 20 H 1.090231 2.216347 3.379169 3.382825 0.000000 21 H 2.216347 1.090231 2.268114 3.382825 2.760755 22 O 3.504607 2.507007 1.216828 2.241667 4.564799 23 O 2.507005 3.504607 3.403858 2.241667 2.926056 21 22 23 21 H 0.000000 22 O 2.926058 0.000000 23 O 4.564798 4.446457 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1188389 0.6029309 0.5134488 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5302700845 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.927017105707E-01 A.U. after 11 cycles Convg = 0.4015D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.25D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.67D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.34D-04 Max=8.32D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.37D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.01D-06 Max=3.57D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.50D-07 Max=7.90D-06 LinEq1: Iter= 8 NonCon= 8 RMS=1.03D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386618 0.000003719 0.000198007 2 6 -0.000274469 -0.000001551 0.000117861 3 6 -0.000274743 0.000001357 0.000118021 4 6 -0.000386120 -0.000003916 0.000197672 5 6 -0.000493492 0.000002185 0.000268219 6 6 -0.000493841 -0.000002414 0.000268500 7 1 -0.000031992 0.000000237 0.000016116 8 1 -0.000015762 0.000000329 0.000015332 9 1 -0.000015859 -0.000000305 0.000015279 10 1 -0.000031906 -0.000000254 0.000016056 11 1 -0.000049561 -0.000000654 0.000025788 12 1 -0.000049639 0.000000644 0.000025823 13 1 -0.000021289 0.000000599 0.000000774 14 1 -0.000021361 -0.000000628 0.000000881 15 6 0.000297262 -0.000002231 -0.000148748 16 6 0.000482286 0.000002066 -0.000273402 17 6 0.000482299 -0.000001825 -0.000273436 18 6 0.000297308 0.000002394 -0.000148821 19 8 0.000237225 0.000000065 -0.000090074 20 1 0.000052315 -0.000002094 -0.000027076 21 1 0.000052315 0.000002120 -0.000027080 22 8 0.000322896 0.000002082 -0.000147951 23 8 0.000322745 -0.000001926 -0.000147741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493841 RMS 0.000184820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 13.71529 # 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 -1.989564 -1.409559 0.695972 2 6 0 -2.763624 -0.761164 -0.388799 3 6 0 -2.763915 0.760611 -0.388391 4 6 0 -1.989931 1.408720 0.696605 5 6 0 -1.322142 0.723624 1.637937 6 6 0 -1.321974 -0.724711 1.637626 7 1 0 -1.999726 -2.510844 0.687465 8 1 0 -2.361203 -1.128379 -1.373767 9 1 0 -2.361804 1.128503 -1.373231 10 1 0 -2.000351 2.510007 0.688571 11 1 0 -0.758195 1.230658 2.435661 12 1 0 -0.757946 -1.231957 2.435159 13 1 0 -3.825906 -1.127576 -0.325317 14 1 0 -3.826325 1.126588 -0.324529 15 6 0 1.719637 1.136708 -0.441093 16 6 0 0.887449 0.674479 -1.596783 17 6 0 0.887692 -0.674270 -1.596674 18 6 0 1.720047 -1.136012 -0.440909 19 8 0 2.215314 0.000492 0.229175 20 1 0 0.395520 1.380365 -2.266359 21 1 0 0.396016 -1.380442 -2.266134 22 8 0 2.033419 -2.222794 0.007812 23 8 0 2.032616 2.223677 0.007450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481997 0.000000 3 C 2.546586 1.521775 0.000000 4 C 2.818279 2.546586 1.481997 0.000000 5 C 2.425535 2.896572 2.487184 1.342164 0.000000 6 C 1.342164 2.487184 2.896571 2.425534 1.448335 7 H 1.101365 2.191635 3.527587 3.919587 3.438648 8 H 2.121555 1.125589 2.168277 3.295627 3.685095 9 H 3.295743 2.168273 1.125588 2.121564 3.211224 10 H 3.919587 3.527587 2.191635 1.101365 2.133642 11 H 3.393160 3.995833 3.495587 2.138503 1.100674 12 H 2.138503 3.495588 3.995832 3.393160 2.185904 13 H 2.120070 1.125491 2.167269 3.293619 3.681052 14 H 3.293502 2.167272 1.125492 2.120061 3.206959 15 C 4.640534 4.868704 4.499607 3.889633 3.707481 16 C 4.228137 4.104952 3.847088 3.752074 3.917668 17 C 3.751730 3.846898 4.105249 4.228321 4.159349 18 C 3.889542 4.499615 4.868865 4.640425 4.127318 19 O 4.459500 5.074627 5.074632 4.459337 3.875709 20 H 4.716747 4.253418 3.727316 3.803990 4.315691 21 H 3.803408 3.727092 4.253844 4.716990 4.756146 22 O 4.161647 5.030436 5.663223 5.463486 4.753785 23 O 5.463734 5.663057 5.030305 4.161728 4.020329 6 7 8 9 10 6 C 0.000000 7 H 2.133641 0.000000 8 H 3.211142 2.508097 0.000000 9 H 3.685229 4.197906 2.256882 0.000000 10 H 3.438648 5.020851 4.197774 2.508033 0.000000 11 H 2.185904 4.312358 4.758827 4.133964 2.496399 12 H 1.100675 2.496398 4.133894 4.758988 4.312358 13 H 3.207042 2.504813 1.801278 2.886454 4.194357 14 H 3.680915 4.194223 2.886582 1.801278 2.504876 15 C 4.127632 5.330285 4.759596 4.186539 4.123154 16 C 4.159409 4.868249 3.722065 3.288428 4.114778 17 C 3.917380 4.114302 3.288043 3.722787 4.868548 18 C 3.707205 4.123118 4.186512 4.760122 5.330154 19 O 3.875830 4.927819 4.978783 4.978968 4.927529 20 H 4.756283 5.440936 3.832758 2.909286 3.968362 21 H 4.315184 3.967510 2.908971 3.833752 5.441365 22 O 4.019852 4.100141 4.734892 5.697057 6.255729 23 O 4.754339 6.256028 5.696463 4.734619 4.100090 11 12 13 14 15 11 H 0.000000 12 H 2.462615 0.000000 13 H 4.753433 4.128377 0.000000 14 H 4.128306 4.753269 2.254164 0.000000 15 C 3.797919 4.474574 5.991113 5.547196 0.000000 16 C 4.390682 4.753775 5.203820 4.903336 1.497268 17 C 4.753675 4.390310 4.903045 5.204172 2.303723 18 C 4.474088 3.797554 5.547164 5.991256 2.272720 19 O 3.901749 3.901995 6.170602 6.170582 1.409234 20 H 4.843807 5.500816 5.279948 4.653932 2.268094 21 H 5.500630 4.843122 4.653529 5.280454 3.379170 22 O 5.061017 3.829555 5.970106 6.757619 3.403855 23 O 3.830264 5.061858 6.757508 5.970009 1.216819 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 C 2.303724 1.497269 0.000000 19 O 2.356185 2.356185 1.409235 0.000000 20 H 1.090230 2.216357 3.379170 3.382808 0.000000 21 H 2.216356 1.090230 2.268095 3.382808 2.760807 22 O 3.504592 2.506989 1.216819 2.241671 4.564792 23 O 2.506988 3.504592 3.403856 2.241671 2.925998 21 22 23 21 H 0.000000 22 O 2.926001 0.000000 23 O 4.564791 4.446471 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1173811 0.5982261 0.5103369 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0232070423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.928153632275E-01 A.U. after 11 cycles Convg = 0.3674D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.99D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.32D-04 Max=8.35D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-05 Max=1.50D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=3.85D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.52D-07 Max=7.91D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.65D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364911 0.000003217 0.000182422 2 6 -0.000268442 -0.000001317 0.000113788 3 6 -0.000268790 0.000001123 0.000114002 4 6 -0.000364418 -0.000003398 0.000182094 5 6 -0.000457846 0.000001892 0.000243036 6 6 -0.000458210 -0.000002100 0.000243326 7 1 -0.000030180 0.000000199 0.000014844 8 1 -0.000016252 0.000000267 0.000014179 9 1 -0.000016367 -0.000000233 0.000014124 10 1 -0.000030093 -0.000000216 0.000014785 11 1 -0.000045455 -0.000000558 0.000023214 12 1 -0.000045539 0.000000551 0.000023250 13 1 -0.000021032 0.000000514 0.000001752 14 1 -0.000021117 -0.000000551 0.000001877 15 6 0.000281487 -0.000002083 -0.000137668 16 6 0.000451747 0.000001979 -0.000250985 17 6 0.000451749 -0.000001750 -0.000251012 18 6 0.000281531 0.000002249 -0.000137722 19 8 0.000229182 0.000000046 -0.000085454 20 1 0.000048860 -0.000002014 -0.000024685 21 1 0.000048861 0.000002039 -0.000024692 22 8 0.000307683 0.000002042 -0.000137332 23 8 0.000307551 -0.000001899 -0.000137144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458210 RMS 0.000173338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 13.97409 # 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 -1.999420 -1.409550 0.700802 2 6 0 -2.771006 -0.761163 -0.385724 3 6 0 -2.771308 0.760606 -0.385309 4 6 0 -1.999775 1.408707 0.701425 5 6 0 -1.334319 0.723617 1.644400 6 6 0 -1.334162 -0.724709 1.644098 7 1 0 -2.009421 -2.510829 0.692156 8 1 0 -2.366514 -1.128410 -1.369803 9 1 0 -2.367163 1.128544 -1.369271 10 1 0 -2.010018 2.509987 0.693241 11 1 0 -0.772226 1.230652 2.443414 12 1 0 -0.772001 -1.231957 2.442930 13 1 0 -3.833445 -1.127543 -0.324575 14 1 0 -3.833879 1.126537 -0.323743 15 6 0 1.727275 1.136707 -0.444718 16 6 0 0.899492 0.674478 -1.603571 17 6 0 0.899736 -0.674263 -1.603463 18 6 0 1.727686 -1.136007 -0.444535 19 8 0 2.220124 0.000493 0.227621 20 1 0 0.410386 1.380394 -2.275177 21 1 0 0.410882 -1.380464 -2.274954 22 8 0 2.039690 -2.222800 0.005093 23 8 0 2.038885 2.223685 0.004734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481989 0.000000 3 C 2.546571 1.521769 0.000000 4 C 2.818257 2.546572 1.481988 0.000000 5 C 2.425518 2.896558 2.487172 1.342156 0.000000 6 C 1.342156 2.487173 2.896557 2.425518 1.448326 7 H 1.101358 2.191613 3.527561 3.919559 3.438629 8 H 2.121604 1.125564 2.168286 3.295671 3.685221 9 H 3.295809 2.168281 1.125563 2.121614 3.211378 10 H 3.919559 3.527562 2.191613 1.101358 2.133633 11 H 3.393136 3.995807 3.495561 2.138482 1.100662 12 H 2.138482 3.495562 3.995806 3.393136 2.185891 13 H 2.120041 1.125500 2.167241 3.293568 3.680936 14 H 3.293428 2.167245 1.125502 2.120030 3.206826 15 C 4.656597 4.882615 4.514668 3.908776 3.729399 16 C 4.249352 4.125139 3.868637 3.775957 3.942290 17 C 3.775631 3.868435 4.125446 4.249521 4.182545 18 C 3.908701 4.514665 4.882785 4.656475 4.147015 19 O 4.474000 5.086030 5.086044 4.473824 3.894129 20 H 4.737869 4.275225 3.752187 3.830122 4.340327 21 H 3.829559 3.751950 4.275659 4.738097 4.778516 22 O 4.178492 5.043007 5.674400 5.476312 4.769973 23 O 5.476570 5.674225 5.042885 4.178557 4.039458 6 7 8 9 10 6 C 0.000000 7 H 2.133633 0.000000 8 H 3.211280 2.508041 0.000000 9 H 3.685380 4.197915 2.256954 0.000000 10 H 3.438629 5.020816 4.197758 2.507966 0.000000 11 H 2.185891 4.312336 4.758945 4.134104 2.496384 12 H 1.100662 2.496383 4.134020 4.759136 4.312336 13 H 3.206924 2.504853 1.801219 2.886400 4.194337 14 H 3.680773 4.194178 2.886553 1.801218 2.504927 15 C 4.147339 5.344146 4.769240 4.197534 4.141039 16 C 4.182617 4.886544 3.737894 3.306374 4.136386 17 C 3.942016 4.135944 3.305939 3.738661 4.886815 18 C 3.729138 4.141035 4.197458 4.769813 5.343991 19 O 3.894262 4.940808 4.986325 4.986559 4.940492 20 H 4.778663 5.459134 3.850321 2.932383 3.993224 21 H 4.339833 3.992409 2.932022 3.851352 5.459537 22 O 4.038996 4.117076 4.743697 5.704448 6.266814 23 O 4.770533 6.267133 5.703809 4.743468 4.116992 11 12 13 14 15 11 H 0.000000 12 H 2.462609 0.000000 13 H 4.753306 4.128247 0.000000 14 H 4.128162 4.753111 2.254080 0.000000 15 C 3.820685 4.493936 6.005237 5.562479 0.000000 16 C 4.413849 4.775202 5.223391 4.924137 1.497271 17 C 4.775078 4.413504 4.923822 5.223760 2.303720 18 C 4.493427 3.820353 5.562432 6.005390 2.272714 19 O 3.921376 3.921651 6.182483 6.182470 1.409227 20 H 4.866836 5.521136 5.301387 4.678282 2.268074 21 H 5.520930 4.866178 4.677848 5.301912 3.379172 22 O 5.077264 3.851030 5.983476 6.769417 3.403853 23 O 3.851703 5.078124 6.769301 5.983393 1.216811 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 C 2.303720 1.497272 0.000000 19 O 2.356181 2.356181 1.409227 0.000000 20 H 1.090228 2.216366 3.379173 3.382791 0.000000 21 H 2.216366 1.090228 2.268075 3.382792 2.760858 22 O 3.504578 2.506972 1.216811 2.241675 4.564785 23 O 2.506971 3.504577 3.403854 2.241675 2.925943 21 22 23 21 H 0.000000 22 O 2.925945 0.000000 23 O 4.564785 4.446485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1160124 0.5935413 0.5072062 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5180112620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.929218495702E-01 A.U. after 11 cycles Convg = 0.3566D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.28D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.66D-02 Max=4.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.30D-04 Max=8.39D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.40D-05 Max=1.61D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.02D-06 Max=4.23D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.53D-07 Max=7.92D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.69D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344451 0.000002694 0.000167771 2 6 -0.000263042 -0.000001081 0.000110085 3 6 -0.000263476 0.000000885 0.000110357 4 6 -0.000343953 -0.000002862 0.000167444 5 6 -0.000423775 0.000001578 0.000219231 6 6 -0.000424155 -0.000001766 0.000219528 7 1 -0.000028478 0.000000161 0.000013655 8 1 -0.000016735 0.000000207 0.000013070 9 1 -0.000016872 -0.000000160 0.000013012 10 1 -0.000028389 -0.000000177 0.000013595 11 1 -0.000041506 -0.000000459 0.000020795 12 1 -0.000041595 0.000000455 0.000020833 13 1 -0.000020843 0.000000428 0.000002699 14 1 -0.000020943 -0.000000473 0.000002847 15 6 0.000266561 -0.000001951 -0.000127220 16 6 0.000423402 0.000001897 -0.000230346 17 6 0.000423406 -0.000001683 -0.000230371 18 6 0.000266583 0.000002091 -0.000127277 19 8 0.000221105 0.000000057 -0.000080681 20 1 0.000045665 -0.000001941 -0.000022498 21 1 0.000045665 0.000001964 -0.000022502 22 8 0.000292967 0.000002023 -0.000127098 23 8 0.000292859 -0.000001886 -0.000126929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424155 RMS 0.000162568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 14.23289 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009347 -1.409542 0.705540 2 6 0 -2.778727 -0.761162 -0.382543 3 6 0 -2.779043 0.760600 -0.382119 4 6 0 -2.009688 1.408694 0.706152 5 6 0 -1.346338 0.723610 1.650603 6 6 0 -1.346193 -0.724708 1.650309 7 1 0 -2.019186 -2.510815 0.696758 8 1 0 -2.372409 -1.128438 -1.365830 9 1 0 -2.373119 1.128586 -1.365301 10 1 0 -2.019752 2.509968 0.697819 11 1 0 -0.785903 1.230647 2.450764 12 1 0 -0.785707 -1.231956 2.450300 13 1 0 -3.841303 -1.127513 -0.323462 14 1 0 -3.841756 1.126484 -0.322574 15 6 0 1.734994 1.136707 -0.448287 16 6 0 0.911540 0.674477 -1.610224 17 6 0 0.911783 -0.674256 -1.610116 18 6 0 1.735406 -1.136003 -0.448106 19 8 0 2.225073 0.000495 0.226063 20 1 0 0.425210 1.380423 -2.283810 21 1 0 0.425705 -1.380485 -2.283588 22 8 0 2.046060 -2.222804 0.002412 23 8 0 2.045253 2.223693 0.002057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481981 0.000000 3 C 2.546557 1.521763 0.000000 4 C 2.818236 2.546557 1.481981 0.000000 5 C 2.425503 2.896545 2.487161 1.342148 0.000000 6 C 1.342148 2.487162 2.896544 2.425502 1.448318 7 H 1.101352 2.191593 3.527537 3.919531 3.438611 8 H 2.121652 1.125539 2.168295 3.295712 3.685346 9 H 3.295877 2.168290 1.125537 2.121664 3.211536 10 H 3.919531 3.527537 2.191592 1.101352 2.133626 11 H 3.393113 3.995783 3.495537 2.138462 1.100650 12 H 2.138462 3.495537 3.995782 3.393113 2.185878 13 H 2.120012 1.125509 2.167213 3.293519 3.680821 14 H 3.293352 2.167218 1.125511 2.119998 3.206688 15 C 4.672771 4.896928 4.530162 3.928021 3.751079 16 C 4.270535 4.145640 3.890509 3.799768 3.966537 17 C 3.799461 3.890290 4.145961 4.270687 4.205405 18 C 3.927963 4.530144 4.897112 4.672635 4.166520 19 O 4.488698 5.097895 5.097923 4.488508 3.912440 20 H 4.758905 4.297257 3.777280 3.856086 4.364561 21 H 3.855542 3.777025 4.297702 4.759118 4.800543 22 O 4.195487 5.056003 5.685964 5.489273 4.786048 23 O 5.489541 5.685777 5.055894 4.195535 4.058429 6 7 8 9 10 6 C 0.000000 7 H 2.133626 0.000000 8 H 3.211419 2.507987 0.000000 9 H 3.685537 4.197927 2.257025 0.000000 10 H 3.438611 5.020783 4.197739 2.507897 0.000000 11 H 2.185878 4.312314 4.759062 4.134250 2.496370 12 H 1.100650 2.496369 4.134149 4.759291 4.312315 13 H 3.206806 2.504892 1.801161 2.886344 4.194322 14 H 3.680627 4.194132 2.886527 1.801160 2.504981 15 C 4.166855 5.358116 4.779490 4.209225 4.159029 16 C 4.205490 4.904834 3.754271 3.324934 4.157951 17 C 3.966280 4.157546 3.324437 3.755098 4.905074 18 C 3.750835 4.159060 4.209088 4.780124 5.357934 19 O 3.912586 4.953984 4.994542 4.994837 4.953640 20 H 4.800702 5.477279 3.868300 2.955964 4.017937 21 H 4.364082 4.017162 2.955546 3.869381 5.477652 22 O 4.057985 4.134161 4.753167 5.712408 6.278022 23 O 4.786617 6.278362 5.711711 4.752993 4.134042 11 12 13 14 15 11 H 0.000000 12 H 2.462603 0.000000 13 H 4.753180 4.128115 0.000000 14 H 4.128013 4.752947 2.253997 0.000000 15 C 3.842948 4.512905 6.019748 5.578176 0.000000 16 C 4.436469 4.796143 5.243323 4.945318 1.497274 17 C 4.795992 4.436157 4.944972 5.243717 2.303716 18 C 4.512369 3.842652 5.578108 6.019912 2.272710 19 O 3.940627 3.940934 6.194780 6.194777 1.409221 20 H 4.889317 5.540997 5.323142 4.702970 2.268056 21 H 5.540767 4.888689 4.702494 5.323692 3.379175 22 O 5.093208 3.872059 5.997241 6.781572 3.403852 23 O 3.872693 5.094089 6.781452 5.997177 1.216803 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 C 2.303717 1.497275 0.000000 19 O 2.356177 2.356177 1.409221 0.000000 20 H 1.090227 2.216377 3.379175 3.382776 0.000000 21 H 2.216376 1.090227 2.268057 3.382776 2.760909 22 O 3.504564 2.506957 1.216803 2.241679 4.564780 23 O 2.506956 3.504564 3.403852 2.241679 2.925891 21 22 23 21 H 0.000000 22 O 2.925893 0.000000 23 O 4.564780 4.446498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147345 0.5888776 0.5040579 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0147779113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.930216367382E-01 A.U. after 11 cycles Convg = 0.3650D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.28D-04 Max=8.44D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.42D-05 Max=1.71D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.03D-06 Max=4.49D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.55D-07 Max=7.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.03D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.72D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325180 0.000002166 0.000154028 2 6 -0.000258170 -0.000000849 0.000106707 3 6 -0.000258708 0.000000652 0.000107052 4 6 -0.000324677 -0.000002320 0.000153701 5 6 -0.000391312 0.000001255 0.000196796 6 6 -0.000391725 -0.000001423 0.000197112 7 1 -0.000026884 0.000000123 0.000012547 8 1 -0.000017204 0.000000149 0.000012012 9 1 -0.000017368 -0.000000089 0.000011952 10 1 -0.000026792 -0.000000138 0.000012483 11 1 -0.000037726 -0.000000360 0.000018525 12 1 -0.000037824 0.000000358 0.000018568 13 1 -0.000020702 0.000000342 0.000003610 14 1 -0.000020818 -0.000000399 0.000003784 15 6 0.000252447 -0.000001821 -0.000117404 16 6 0.000397146 0.000001824 -0.000211383 17 6 0.000397140 -0.000001621 -0.000211402 18 6 0.000252463 0.000001953 -0.000117452 19 8 0.000213005 0.000000051 -0.000075810 20 1 0.000042714 -0.000001874 -0.000020495 21 1 0.000042711 0.000001895 -0.000020498 22 8 0.000278773 0.000002010 -0.000117291 23 8 0.000278690 -0.000001882 -0.000117142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397146 RMS 0.000152493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 14.49168 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019342 -1.409534 0.710179 2 6 0 -2.786811 -0.761162 -0.379247 3 6 0 -2.787146 0.760595 -0.378811 4 6 0 -2.019668 1.408681 0.710779 5 6 0 -1.358169 0.723604 1.656521 6 6 0 -1.358037 -0.724706 1.656238 7 1 0 -2.029021 -2.510801 0.701265 8 1 0 -2.378933 -1.128463 -1.361850 9 1 0 -2.379719 1.128631 -1.361323 10 1 0 -2.029553 2.509950 0.702300 11 1 0 -0.799176 1.230641 2.457674 12 1 0 -0.799014 -1.231956 2.457235 13 1 0 -3.849503 -1.127487 -0.321947 14 1 0 -3.849981 1.126428 -0.320988 15 6 0 1.742793 1.136706 -0.451797 16 6 0 0.923597 0.674476 -1.616743 17 6 0 0.923840 -0.674250 -1.616636 18 6 0 1.743205 -1.135999 -0.451617 19 8 0 2.230154 0.000496 0.224510 20 1 0 0.440000 1.380451 -2.292263 21 1 0 0.440494 -1.380506 -2.292041 22 8 0 2.052525 -2.222809 -0.000221 23 8 0 2.051717 2.223700 -0.000573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481973 0.000000 3 C 2.546543 1.521757 0.000000 4 C 2.818215 2.546543 1.481973 0.000000 5 C 2.425488 2.896533 2.487151 1.342140 0.000000 6 C 1.342140 2.487152 2.896531 2.425487 1.448310 7 H 1.101346 2.191573 3.527513 3.919504 3.438594 8 H 2.121699 1.125515 2.168304 3.295749 3.685468 9 H 3.295948 2.168297 1.125512 2.121714 3.211697 10 H 3.919505 3.527514 2.191572 1.101346 2.133619 11 H 3.393091 3.995760 3.495514 2.138444 1.100639 12 H 2.138443 3.495514 3.995758 3.393091 2.185866 13 H 2.119982 1.125518 2.167185 3.293474 3.680709 14 H 3.293273 2.167191 1.125520 2.119966 3.206546 15 C 4.689050 4.911668 4.546112 3.947362 3.772482 16 C 4.291684 4.166483 3.912736 3.823509 3.990379 17 C 3.823222 3.912495 4.166822 4.291818 4.227897 18 C 3.947322 4.546074 4.911868 4.688899 4.185796 19 O 4.503584 5.110243 5.110288 4.503379 3.930598 20 H 4.779857 4.319542 3.802629 3.881884 4.388366 21 H 3.881361 3.802351 4.320003 4.780051 4.822200 22 O 4.212622 5.069443 5.697933 5.502363 4.801976 23 O 5.502643 5.697732 5.069352 4.212653 4.077201 6 7 8 9 10 6 C 0.000000 7 H 2.133618 0.000000 8 H 3.211557 2.507935 0.000000 9 H 3.685697 4.197943 2.257094 0.000000 10 H 3.438594 5.020751 4.197717 2.507827 0.000000 11 H 2.185866 4.312294 4.759177 4.134400 2.496357 12 H 1.100639 2.496356 4.134279 4.759452 4.312294 13 H 3.206688 2.504929 1.801104 2.886285 4.194311 14 H 3.680476 4.194083 2.886505 1.801104 2.505036 15 C 4.186146 5.372192 4.790387 4.221659 4.177120 16 C 4.227998 4.923119 3.771241 3.344157 4.179475 17 C 3.990139 4.179112 3.343581 3.772143 4.923324 18 C 3.772256 4.177189 4.221445 4.791097 5.371980 19 O 3.930760 4.967341 5.003475 5.003846 4.966965 20 H 4.822373 5.495372 3.886734 2.980080 4.042507 21 H 4.387903 4.041776 2.979589 3.887880 5.495713 22 O 4.076776 4.151391 4.763344 5.720973 6.289348 23 O 4.802556 6.289714 5.720203 4.763238 4.151232 11 12 13 14 15 11 H 0.000000 12 H 2.462597 0.000000 13 H 4.753058 4.127984 0.000000 14 H 4.127860 4.752778 2.253916 0.000000 15 C 3.864642 4.531425 6.034667 5.594313 0.000000 16 C 4.458491 4.816551 5.263654 4.966919 1.497277 17 C 4.816368 4.458215 4.966533 5.264078 2.303714 18 C 4.530857 3.864389 5.594218 6.034846 2.272705 19 O 3.959435 3.959780 6.207510 6.207522 1.409215 20 H 4.911202 5.560356 5.345254 4.728043 2.268038 21 H 5.560096 4.910608 4.727512 5.345835 3.379177 22 O 5.108793 3.892577 6.011421 6.794105 3.403850 23 O 3.893165 5.109701 6.793978 6.011381 1.216796 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 C 2.303714 1.497277 0.000000 19 O 2.356173 2.356173 1.409215 0.000000 20 H 1.090226 2.216387 3.379178 3.382761 0.000000 21 H 2.216386 1.090226 2.268039 3.382761 2.760958 22 O 3.504552 2.506942 1.216796 2.241682 4.564775 23 O 2.506942 3.504551 3.403851 2.241682 2.925841 21 22 23 21 H 0.000000 22 O 2.925843 0.000000 23 O 4.564775 4.446509 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1135488 0.5842366 0.5008937 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5136565783 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.931151793213E-01 A.U. after 11 cycles Convg = 0.3544D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.40D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.26D-04 Max=8.48D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.43D-05 Max=1.77D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.04D-06 Max=4.66D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.57D-07 Max=8.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.03D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307052 0.000001650 0.000141177 2 6 -0.000253724 -0.000000629 0.000103620 3 6 -0.000254385 0.000000431 0.000104050 4 6 -0.000306535 -0.000001792 0.000140840 5 6 -0.000360497 0.000000935 0.000175723 6 6 -0.000360948 -0.000001086 0.000176063 7 1 -0.000025390 0.000000086 0.000011513 8 1 -0.000017652 0.000000098 0.000011016 9 1 -0.000017850 -0.000000022 0.000010954 10 1 -0.000025291 -0.000000100 0.000011445 11 1 -0.000034128 -0.000000264 0.000016396 12 1 -0.000034234 0.000000265 0.000016443 13 1 -0.000020587 0.000000257 0.000004477 14 1 -0.000020722 -0.000000328 0.000004684 15 6 0.000239115 -0.000001702 -0.000108202 16 6 0.000372844 0.000001758 -0.000193982 17 6 0.000372835 -0.000001567 -0.000193998 18 6 0.000239119 0.000001824 -0.000108242 19 8 0.000204918 0.000000048 -0.000070892 20 1 0.000039991 -0.000001813 -0.000018665 21 1 0.000039988 0.000001833 -0.000018668 22 8 0.000265121 0.000002004 -0.000107940 23 8 0.000265065 -0.000001885 -0.000107812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372844 RMS 0.000143092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 14.75047 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029403 -1.409526 0.714712 2 6 0 -2.795281 -0.761161 -0.375827 3 6 0 -2.795640 0.760590 -0.375375 4 6 0 -2.029712 1.408668 0.715299 5 6 0 -1.369782 0.723597 1.662132 6 6 0 -1.369666 -0.724705 1.661860 7 1 0 -2.038928 -2.510788 0.705672 8 1 0 -2.386125 -1.128483 -1.357863 9 1 0 -2.387008 1.128678 -1.357338 10 1 0 -2.039420 2.509932 0.706677 11 1 0 -0.811995 1.230636 2.464110 12 1 0 -0.811873 -1.231956 2.463699 13 1 0 -3.858068 -1.127467 -0.319998 14 1 0 -3.858579 1.126369 -0.318949 15 6 0 1.750669 1.136707 -0.455241 16 6 0 0.935667 0.674476 -1.623128 17 6 0 0.935910 -0.674244 -1.623021 18 6 0 1.751081 -1.135995 -0.455062 19 8 0 2.235361 0.000497 0.222971 20 1 0 0.454763 1.380479 -2.300538 21 1 0 0.455256 -1.380526 -2.300316 22 8 0 2.059080 -2.222812 -0.002799 23 8 0 2.058270 2.223707 -0.003147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481966 0.000000 3 C 2.546529 1.521751 0.000000 4 C 2.818195 2.546530 1.481966 0.000000 5 C 2.425473 2.896521 2.487142 1.342133 0.000000 6 C 1.342133 2.487142 2.896520 2.425473 1.448302 7 H 1.101340 2.191553 3.527490 3.919479 3.438578 8 H 2.121745 1.125490 2.168313 3.295780 3.685583 9 H 3.296021 2.168304 1.125487 2.121764 3.211859 10 H 3.919479 3.527491 2.191553 1.101340 2.133612 11 H 3.393071 3.995738 3.495492 2.138426 1.100628 12 H 2.138426 3.495492 3.995736 3.393070 2.185854 13 H 2.119952 1.125527 2.167158 3.293434 3.680604 14 H 3.293191 2.167166 1.125529 2.119933 3.206402 15 C 4.705426 4.926852 4.562540 3.966788 3.793566 16 C 4.312795 4.187695 3.935348 3.847175 4.013781 17 C 3.846910 3.935078 4.188059 4.312908 4.249989 18 C 3.966768 4.562477 4.927074 4.705258 4.204805 19 O 4.518649 5.123090 5.123157 4.518427 3.948558 20 H 4.800723 4.342110 3.828268 3.907516 4.411713 21 H 3.907015 3.827958 4.342592 4.800897 4.843459 22 O 4.229887 5.083345 5.710325 5.515572 4.817719 23 O 5.515866 5.710104 5.083278 4.229899 4.095732 6 7 8 9 10 6 C 0.000000 7 H 2.133611 0.000000 8 H 3.211690 2.507886 0.000000 9 H 3.685861 4.197962 2.257161 0.000000 10 H 3.438578 5.020720 4.197689 2.507756 0.000000 11 H 2.185854 4.312275 4.759286 4.134552 2.496344 12 H 1.100628 2.496343 4.134406 4.759618 4.312275 13 H 3.206574 2.504964 1.801050 2.886223 4.194307 14 H 3.680321 4.194030 2.886489 1.801049 2.505094 15 C 4.205171 5.386370 4.801966 4.234881 4.195304 16 C 4.250108 4.941400 3.788843 3.364092 4.200956 17 C 4.013561 4.200639 3.363415 3.789842 4.941564 18 C 3.793361 4.195417 4.234570 4.802774 5.386123 19 O 3.948739 4.980873 5.013160 5.013629 4.980460 20 H 4.843649 5.513415 3.905659 3.004779 4.066934 21 H 4.411268 4.066253 3.004196 3.906889 5.513718 22 O 4.095329 4.168756 4.774265 5.730180 6.300787 23 O 4.818312 6.301182 5.729317 4.774245 4.168553 11 12 13 14 15 11 H 0.000000 12 H 2.462592 0.000000 13 H 4.752942 4.127855 0.000000 14 H 4.127706 4.752603 2.253836 0.000000 15 C 3.885702 4.549438 6.050017 5.610913 0.000000 16 C 4.479861 4.836376 5.284415 4.988976 1.497280 17 C 4.836153 4.479628 4.988537 5.284878 2.303711 18 C 4.548832 3.885499 5.610781 6.050215 2.272702 19 O 3.977729 3.978119 6.220691 6.220721 1.409209 20 H 4.932443 5.579169 5.367759 4.753544 2.268021 21 H 5.578875 4.931889 4.752943 5.368381 3.379181 22 O 5.123965 3.912515 6.026029 6.807029 3.403849 23 O 3.913051 5.124905 6.806894 6.026025 1.216789 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 C 2.303711 1.497280 0.000000 19 O 2.356170 2.356170 1.409209 0.000000 20 H 1.090226 2.216397 3.379181 3.382747 0.000000 21 H 2.216397 1.090226 2.268022 3.382747 2.761005 22 O 3.504540 2.506929 1.216789 2.241685 4.564772 23 O 2.506928 3.504540 3.403849 2.241685 2.925794 21 22 23 21 H 0.000000 22 O 2.925796 0.000000 23 O 4.564771 4.446519 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124566 0.5796207 0.4977158 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0148550010 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932029167231E-01 A.U. after 11 cycles Convg = 0.3532D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=3.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.25D-04 Max=8.52D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.44D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.05D-06 Max=4.77D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.59D-07 Max=8.42D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.18D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=7.96D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-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 -0.000290017 0.000001166 0.000129193 2 6 -0.000249598 -0.000000431 0.000100787 3 6 -0.000250411 0.000000232 0.000101321 4 6 -0.000289473 -0.000001298 0.000128835 5 6 -0.000331341 0.000000626 0.000155980 6 6 -0.000331845 -0.000000758 0.000156355 7 1 -0.000023990 0.000000051 0.000010552 8 1 -0.000018075 0.000000055 0.000010091 9 1 -0.000018315 0.000000039 0.000010030 10 1 -0.000023883 -0.000000065 0.000010479 11 1 -0.000030721 -0.000000176 0.000014395 12 1 -0.000030841 0.000000178 0.000014451 13 1 -0.000020477 0.000000178 0.000005294 14 1 -0.000020630 -0.000000267 0.000005540 15 6 0.000226527 -0.000001586 -0.000099596 16 6 0.000350370 0.000001699 -0.000178037 17 6 0.000350350 -0.000001517 -0.000178044 18 6 0.000226520 0.000001701 -0.000099628 19 8 0.000196870 0.000000044 -0.000065989 20 1 0.000037482 -0.000001757 -0.000016994 21 1 0.000037476 0.000001776 -0.000016996 22 8 0.000252026 0.000002008 -0.000099064 23 8 0.000251997 -0.000001898 -0.000098955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350370 RMS 0.000134341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 15.00926 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039524 -1.409519 0.719132 2 6 0 -2.804156 -0.761161 -0.372277 3 6 0 -2.804547 0.760584 -0.371802 4 6 0 -2.039814 1.408656 0.719705 5 6 0 -1.381147 0.723592 1.667412 6 6 0 -1.381051 -0.724703 1.667155 7 1 0 -2.048902 -2.510775 0.709975 8 1 0 -2.394022 -1.128496 -1.353872 9 1 0 -2.395030 1.128729 -1.353348 10 1 0 -2.049348 2.509915 0.710945 11 1 0 -0.824310 1.230631 2.470035 12 1 0 -0.824236 -1.231955 2.469658 13 1 0 -3.867015 -1.127453 -0.317589 14 1 0 -3.867569 1.126306 -0.316425 15 6 0 1.758620 1.136707 -0.458613 16 6 0 0.947754 0.674476 -1.629379 17 6 0 0.947996 -0.674238 -1.629272 18 6 0 1.759031 -1.135992 -0.458435 19 8 0 2.240689 0.000498 0.221457 20 1 0 0.469505 1.380506 -2.308637 21 1 0 0.469995 -1.380545 -2.308416 22 8 0 2.065717 -2.222815 -0.005314 23 8 0 2.064907 2.223712 -0.005659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481959 0.000000 3 C 2.546516 1.521745 0.000000 4 C 2.818175 2.546517 1.481959 0.000000 5 C 2.425460 2.896511 2.487133 1.342127 0.000000 6 C 1.342127 2.487134 2.896509 2.425459 1.448295 7 H 1.101334 2.191535 3.527468 3.919454 3.438562 8 H 2.121790 1.125466 2.168321 3.295804 3.685689 9 H 3.296098 2.168310 1.125463 2.121812 3.212022 10 H 3.919454 3.527469 2.191535 1.101334 2.133605 11 H 3.393051 3.995717 3.495471 2.138410 1.100618 12 H 2.138409 3.495472 3.995715 3.393051 2.185843 13 H 2.119923 1.125536 2.167132 3.293401 3.680507 14 H 3.293104 2.167141 1.125538 2.119900 3.206257 15 C 4.721890 4.942497 4.579464 3.986288 3.814287 16 C 4.333864 4.209298 3.958367 3.870759 4.036710 17 C 3.870519 3.958059 4.209693 4.333953 4.271646 18 C 3.986290 4.579366 4.942747 4.721703 4.223506 19 O 4.533878 5.136448 5.136544 4.533637 3.966276 20 H 4.821499 4.364984 3.854225 3.932980 4.434571 21 H 3.932503 3.853873 4.365493 4.821650 4.864291 22 O 4.247268 5.097721 5.723151 5.528890 4.833239 23 O 5.529200 5.722906 5.097684 4.247259 4.113979 6 7 8 9 10 6 C 0.000000 7 H 2.133605 0.000000 8 H 3.211816 2.507841 0.000000 9 H 3.686028 4.197987 2.257225 0.000000 10 H 3.438562 5.020690 4.197654 2.507683 0.000000 11 H 2.185843 4.312257 4.759385 4.134707 2.496333 12 H 1.100618 2.496332 4.134528 4.759790 4.312257 13 H 3.206466 2.504995 1.800998 2.886156 4.194310 14 H 3.680162 4.193972 2.886481 1.800997 2.505153 15 C 4.223893 5.400643 4.814257 4.248931 4.213571 16 C 4.271788 4.959673 3.807109 3.384781 4.222389 17 C 4.036513 4.222126 3.383974 3.808234 4.959790 18 C 3.814107 4.213736 4.248496 4.815190 5.400355 19 O 3.966480 4.994571 5.023628 5.024221 4.994115 20 H 4.864503 5.531407 3.925106 3.030104 4.091218 21 H 4.434147 4.090593 3.029403 3.926447 5.531664 22 O 4.113600 4.186246 4.785961 5.740062 6.312331 23 O 4.833849 6.312760 5.739079 4.786052 4.185992 11 12 13 14 15 11 H 0.000000 12 H 2.462586 0.000000 13 H 4.752837 4.127732 0.000000 14 H 4.127549 4.752424 2.253759 0.000000 15 C 3.906063 4.566889 6.065812 5.627995 0.000000 16 C 4.500524 4.855568 5.305633 5.011521 1.497282 17 C 4.855297 4.500343 5.011012 5.306147 2.303709 18 C 4.566234 3.905920 5.627816 6.066036 2.272699 19 O 3.995441 3.995887 6.234331 6.234387 1.409204 20 H 4.952992 5.597395 5.390690 4.779513 2.268004 21 H 5.597058 4.952485 4.778819 5.391364 3.379184 22 O 5.138667 3.931809 6.041080 6.820359 3.403847 23 O 3.932283 5.139648 6.820213 6.041122 1.216783 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 C 2.303709 1.497282 0.000000 19 O 2.356167 2.356167 1.409204 0.000000 20 H 1.090225 2.216407 3.379184 3.382734 0.000000 21 H 2.216407 1.090225 2.268005 3.382734 2.761051 22 O 3.504529 2.506917 1.216783 2.241687 4.564769 23 O 2.506917 3.504529 3.403848 2.241687 2.925750 21 22 23 21 H 0.000000 22 O 2.925752 0.000000 23 O 4.564768 4.446527 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114591 0.5750326 0.4945266 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5186402983 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.932852705379E-01 A.U. after 11 cycles Convg = 0.3478D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.23D-04 Max=8.56D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.45D-05 Max=1.84D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.06D-06 Max=4.83D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.60D-07 Max=8.56D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.12D-08 Max=8.02D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274005 0.000000740 0.000118051 2 6 -0.000245689 -0.000000260 0.000098169 3 6 -0.000246684 0.000000064 0.000098833 4 6 -0.000273421 -0.000000861 0.000117660 5 6 -0.000303865 0.000000359 0.000137534 6 6 -0.000304437 -0.000000477 0.000137954 7 1 -0.000022682 0.000000021 0.000009660 8 1 -0.000018469 0.000000022 0.000009250 9 1 -0.000018762 0.000000093 0.000009194 10 1 -0.000022564 -0.000000035 0.000009578 11 1 -0.000027518 -0.000000099 0.000012510 12 1 -0.000027655 0.000000103 0.000012579 13 1 -0.000020347 0.000000106 0.000006054 14 1 -0.000020520 -0.000000218 0.000006350 15 6 0.000214656 -0.000001481 -0.000091559 16 6 0.000329578 0.000001646 -0.000163430 17 6 0.000329549 -0.000001472 -0.000163432 18 6 0.000214633 0.000001587 -0.000091582 19 8 0.000188896 0.000000041 -0.000061159 20 1 0.000035167 -0.000001707 -0.000015469 21 1 0.000035159 0.000001724 -0.000015470 22 8 0.000239488 0.000002017 -0.000090681 23 8 0.000239490 -0.000001914 -0.000090595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329578 RMS 0.000126211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 15.26805 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049701 -1.409512 0.723433 2 6 0 -2.813449 -0.761161 -0.368589 3 6 0 -2.813882 0.760579 -0.368086 4 6 0 -2.049968 1.408644 0.723989 5 6 0 -1.392236 0.723586 1.672341 6 6 0 -1.392164 -0.724702 1.672101 7 1 0 -2.058943 -2.510763 0.714167 8 1 0 -2.402654 -1.128500 -1.349880 9 1 0 -2.403821 1.128784 -1.349355 10 1 0 -2.059333 2.509898 0.715096 11 1 0 -0.836073 1.230627 2.475417 12 1 0 -0.836060 -1.231954 2.475084 13 1 0 -3.876360 -1.127447 -0.314696 14 1 0 -3.876971 1.126238 -0.313384 15 6 0 1.766639 1.136708 -0.461908 16 6 0 0.959857 0.674477 -1.635495 17 6 0 0.960098 -0.674232 -1.635388 18 6 0 1.767050 -1.135989 -0.461731 19 8 0 2.246127 0.000499 0.219976 20 1 0 0.484228 1.380532 -2.316563 21 1 0 0.484714 -1.380563 -2.316341 22 8 0 2.072431 -2.222817 -0.007758 23 8 0 2.071621 2.223717 -0.008101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481952 0.000000 3 C 2.546504 1.521740 0.000000 4 C 2.818156 2.546505 1.481952 0.000000 5 C 2.425447 2.896501 2.487125 1.342121 0.000000 6 C 1.342121 2.487126 2.896499 2.425446 1.448288 7 H 1.101329 2.191517 3.527447 3.919430 3.438547 8 H 2.121832 1.125443 2.168328 3.295819 3.685782 9 H 3.296179 2.168315 1.125439 2.121859 3.212186 10 H 3.919430 3.527448 2.191517 1.101329 2.133599 11 H 3.393033 3.995698 3.495452 2.138395 1.100608 12 H 2.138395 3.495453 3.995696 3.393032 2.185832 13 H 2.119895 1.125544 2.167107 3.293377 3.680423 14 H 3.293013 2.167118 1.125547 2.119867 3.206110 15 C 4.738430 4.958611 4.596896 4.005845 3.834604 16 C 4.354881 4.231306 3.981815 3.894254 4.059130 17 C 3.894042 3.981456 4.231744 4.354943 4.292836 18 C 4.005873 4.596754 4.958899 4.738219 4.241860 19 O 4.549257 5.150325 5.150459 4.548993 3.983705 20 H 4.842181 4.388180 3.880520 3.958269 4.456911 21 H 3.957818 3.880113 4.388727 4.842303 4.884667 22 O 4.264748 5.112579 5.736422 5.542304 4.848499 23 O 5.542634 5.736146 5.112584 4.264716 4.131899 6 7 8 9 10 6 C 0.000000 7 H 2.133599 0.000000 8 H 3.211932 2.507803 0.000000 9 H 3.686198 4.198020 2.257285 0.000000 10 H 3.438547 5.020661 4.197611 2.507609 0.000000 11 H 2.185833 4.312239 4.759469 4.134862 2.496323 12 H 1.100608 2.496322 4.134642 4.759967 4.312239 13 H 3.206368 2.505020 1.800949 2.886082 4.194322 14 H 3.679999 4.193908 2.886482 1.800948 2.505214 15 C 4.242273 5.415004 4.827283 4.263844 4.231909 16 C 4.293005 4.977933 3.826066 3.406259 4.243767 17 C 4.058961 4.243567 3.405286 3.827353 4.977993 18 C 3.834453 4.232134 4.263249 4.828378 5.414667 19 O 3.983936 5.008422 5.034903 5.035657 5.007915 20 H 4.884904 5.549344 3.945099 3.056091 4.115353 21 H 4.456511 4.114793 3.055238 3.946584 5.549548 22 O 4.131548 4.203848 4.798458 5.750647 6.323968 23 O 4.849130 6.324439 5.749511 4.798690 4.203534 11 12 13 14 15 11 H 0.000000 12 H 2.462580 0.000000 13 H 4.752745 4.127617 0.000000 14 H 4.127393 4.752238 2.253686 0.000000 15 C 3.925661 4.583723 6.082065 5.645574 0.000000 16 C 4.520428 4.874080 5.327329 5.034578 1.497285 17 C 4.873750 4.520311 5.033980 5.327909 2.303707 18 C 4.583008 3.925592 5.645331 6.082323 2.272697 19 O 4.012504 4.013020 6.248438 6.248527 1.409200 20 H 4.972800 5.614990 5.414070 4.805980 2.267989 21 H 5.614601 4.972351 4.805166 5.414812 3.379187 22 O 5.152846 3.950396 6.056579 6.834102 3.403846 23 O 3.950795 5.153880 6.833944 6.056683 1.216776 16 17 18 19 20 16 C 0.000000 17 C 1.348708 0.000000 18 C 2.303707 1.497285 0.000000 19 O 2.356164 2.356164 1.409200 0.000000 20 H 1.090225 2.216417 3.379188 3.382722 0.000000 21 H 2.216417 1.090225 2.267990 3.382722 2.761095 22 O 3.504520 2.506907 1.216776 2.241689 4.564766 23 O 2.506906 3.504520 3.403846 2.241689 2.925710 21 22 23 21 H 0.000000 22 O 2.925712 0.000000 23 O 4.564766 4.446534 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1105571 0.5704754 0.4913293 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0253359504 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.933626419480E-01 A.U. after 11 cycles Convg = 0.3386D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.89D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.22D-04 Max=8.60D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.46D-05 Max=1.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.07D-06 Max=4.88D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.62D-07 Max=8.67D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.06D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258964 0.000000390 0.000107724 2 6 -0.000241887 -0.000000129 0.000095735 3 6 -0.000243108 -0.000000061 0.000096554 4 6 -0.000258327 -0.000000503 0.000107286 5 6 -0.000278064 0.000000136 0.000120338 6 6 -0.000278724 -0.000000237 0.000120818 7 1 -0.000021458 -0.000000005 0.000008836 8 1 -0.000018826 0.000000004 0.000008503 9 1 -0.000019190 0.000000134 0.000008458 10 1 -0.000021328 -0.000000010 0.000008744 11 1 -0.000024531 -0.000000038 0.000010728 12 1 -0.000024686 0.000000042 0.000010812 13 1 -0.000020174 0.000000043 0.000006750 14 1 -0.000020364 -0.000000183 0.000007108 15 6 0.000203452 -0.000001378 -0.000084080 16 6 0.000310323 0.000001597 -0.000150050 17 6 0.000310287 -0.000001430 -0.000150047 18 6 0.000203414 0.000001478 -0.000084093 19 8 0.000181038 0.000000039 -0.000056441 20 1 0.000033029 -0.000001660 -0.000014076 21 1 0.000033020 0.000001675 -0.000014077 22 8 0.000227515 0.000002032 -0.000082798 23 8 0.000227554 -0.000001936 -0.000082733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310323 RMS 0.000118671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 15.52684 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.059925 -1.409505 0.727608 2 6 0 -2.823173 -0.761162 -0.364760 3 6 0 -2.823661 0.760573 -0.364220 4 6 0 -2.060167 1.408633 0.728143 5 6 0 -1.403021 0.723581 1.676900 6 6 0 -1.402977 -0.724701 1.676680 7 1 0 -2.069044 -2.510751 0.718245 8 1 0 -2.412040 -1.128494 -1.345887 9 1 0 -2.413414 1.128846 -1.345360 10 1 0 -2.069368 2.509881 0.719124 11 1 0 -0.847240 1.230622 2.480227 12 1 0 -0.847302 -1.231952 2.479947 13 1 0 -3.886112 -1.127453 -0.311303 14 1 0 -3.886797 1.126162 -0.309801 15 6 0 1.774722 1.136709 -0.465121 16 6 0 0.971975 0.674478 -1.641474 17 6 0 0.972214 -0.674226 -1.641367 18 6 0 1.775131 -1.135986 -0.464944 19 8 0 2.251668 0.000501 0.218536 20 1 0 0.498931 1.380557 -2.324315 21 1 0 0.499413 -1.380580 -2.324092 22 8 0 2.079212 -2.222818 -0.010124 23 8 0 2.078405 2.223722 -0.010466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481946 0.000000 3 C 2.546492 1.521735 0.000000 4 C 2.818138 2.546493 1.481946 0.000000 5 C 2.425435 2.896492 2.487118 1.342116 0.000000 6 C 1.342116 2.487119 2.896489 2.425434 1.448281 7 H 1.101324 2.191500 3.527427 3.919407 3.438533 8 H 2.121870 1.125421 2.168334 3.295820 3.685857 9 H 3.296267 2.168319 1.125416 2.121904 3.212349 10 H 3.919407 3.527428 2.191500 1.101324 2.133593 11 H 3.393015 3.995681 3.495435 2.138382 1.100599 12 H 2.138381 3.495435 3.995677 3.393014 2.185822 13 H 2.119869 1.125552 2.167082 3.293366 3.680356 14 H 3.292914 2.167097 1.125556 2.119834 3.205962 15 C 4.755032 4.975201 4.614844 4.025443 3.854475 16 C 4.375838 4.253728 4.005701 3.917646 4.081007 17 C 3.917467 4.005276 4.254223 4.375867 4.313525 18 C 4.025500 4.614643 4.975537 4.754792 4.259828 19 O 4.564768 5.164723 5.164908 4.564477 4.000802 20 H 4.862759 4.411710 3.907168 3.983374 4.478700 21 H 3.982954 3.906691 4.412306 4.862848 4.904557 22 O 4.282311 5.127922 5.750145 5.555802 4.863462 23 O 5.556156 5.749827 5.127981 4.282252 4.149452 6 7 8 9 10 6 C 0.000000 7 H 2.133593 0.000000 8 H 3.212035 2.507772 0.000000 9 H 3.686372 4.198061 2.257340 0.000000 10 H 3.438533 5.020633 4.197555 2.507533 0.000000 11 H 2.185822 4.312222 4.759535 4.135018 2.496314 12 H 1.100599 2.496313 4.134745 4.760152 4.312222 13 H 3.206281 2.505038 1.800903 2.886000 4.194347 14 H 3.679831 4.193834 2.886495 1.800902 2.505278 15 C 4.260273 5.429444 4.841061 4.279645 4.250302 16 C 4.313727 4.996174 3.845730 3.428555 4.265079 17 C 4.080872 4.264955 3.427367 3.847228 4.996166 18 C 3.854359 4.250600 4.278846 4.842365 5.429046 19 O 4.001066 5.022414 5.047001 5.047962 5.021845 20 H 4.904826 5.567220 3.965653 3.082768 4.139330 21 H 4.478330 4.138848 3.081719 3.967328 5.567359 22 O 4.149134 4.221547 4.811773 5.761961 6.335690 23 O 4.864121 6.336212 5.760624 4.812185 4.221162 11 12 13 14 15 11 H 0.000000 12 H 2.462574 0.000000 13 H 4.752673 4.127513 0.000000 14 H 4.127235 4.752044 2.253616 0.000000 15 C 3.944437 4.599890 6.098781 5.663659 0.000000 16 C 4.539522 4.891866 5.349516 5.058166 1.497287 17 C 4.891462 4.539485 5.057451 5.350182 2.303706 18 C 4.599098 3.944458 5.663334 6.099083 2.272695 19 O 4.028856 4.029458 6.263014 6.263146 1.409196 20 H 4.991821 5.631916 5.437916 4.832969 2.267974 21 H 5.631459 4.991444 4.831999 5.438746 3.379191 22 O 5.166452 3.968218 6.072530 6.848266 3.403845 23 O 3.968526 5.167552 6.848090 6.072715 1.216771 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 C 2.303706 1.497287 0.000000 19 O 2.356161 2.356162 1.409196 0.000000 20 H 1.090225 2.216426 3.379191 3.382711 0.000000 21 H 2.216426 1.090225 2.267975 3.382711 2.761137 22 O 3.504511 2.506898 1.216770 2.241690 4.564765 23 O 2.506897 3.504511 3.403845 2.241690 2.925673 21 22 23 21 H 0.000000 22 O 2.925675 0.000000 23 O 4.564764 4.446540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1097513 0.5659529 0.4881273 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5353156938 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.934354092418E-01 A.U. after 11 cycles Convg = 0.3338D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.93D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.20D-04 Max=8.65D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.47D-05 Max=1.87D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.91D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.64D-07 Max=8.75D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.17D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244826 0.000000140 0.000098188 2 6 -0.000238089 -0.000000044 0.000093443 3 6 -0.000239596 -0.000000134 0.000094462 4 6 -0.000244119 -0.000000247 0.000097678 5 6 -0.000253936 -0.000000022 0.000104344 6 6 -0.000254714 -0.000000063 0.000104907 7 1 -0.000020314 -0.000000022 0.000008074 8 1 -0.000019144 0.000000003 0.000007860 9 1 -0.000019598 0.000000163 0.000007837 10 1 -0.000020162 0.000000008 0.000007966 11 1 -0.000021765 0.000000003 0.000009030 12 1 -0.000021944 0.000000000 0.000009138 13 1 -0.000019937 -0.000000009 0.000007376 14 1 -0.000020139 -0.000000170 0.000007812 15 6 0.000192882 -0.000001287 -0.000077126 16 6 0.000292460 0.000001552 -0.000137789 17 6 0.000292404 -0.000001391 -0.000137772 18 6 0.000192829 0.000001379 -0.000077131 19 8 0.000173342 0.000000036 -0.000051886 20 1 0.000031050 -0.000001615 -0.000012804 21 1 0.000031039 0.000001629 -0.000012805 22 8 0.000216101 0.000002048 -0.000075422 23 8 0.000216177 -0.000001958 -0.000075378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292460 RMS 0.000111686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 15.78563 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070190 -1.409499 0.731651 2 6 0 -2.833330 -0.761162 -0.360788 3 6 0 -2.833890 0.760567 -0.360199 4 6 0 -2.070399 1.408622 0.732162 5 6 0 -1.413475 0.723576 1.681069 6 6 0 -1.413468 -0.724699 1.680876 7 1 0 -2.079202 -2.510740 0.722204 8 1 0 -2.422193 -1.128473 -1.341897 9 1 0 -2.423834 1.128916 -1.341365 10 1 0 -2.079443 2.509866 0.723022 11 1 0 -0.857771 1.230618 2.484438 12 1 0 -0.857928 -1.231950 2.484226 13 1 0 -3.896274 -1.127474 -0.307399 14 1 0 -3.897056 1.126076 -0.305649 15 6 0 1.782862 1.136710 -0.468246 16 6 0 0.984104 0.674479 -1.647314 17 6 0 0.984340 -0.674220 -1.647206 18 6 0 1.783268 -1.135984 -0.468069 19 8 0 2.257301 0.000502 0.217145 20 1 0 0.513610 1.380581 -2.331892 21 1 0 0.514086 -1.380596 -2.331666 22 8 0 2.086054 -2.222819 -0.012408 23 8 0 2.085250 2.223725 -0.012749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481940 0.000000 3 C 2.546480 1.521730 0.000000 4 C 2.818120 2.546481 1.481939 0.000000 5 C 2.425423 2.896484 2.487112 1.342111 0.000000 6 C 1.342111 2.487113 2.896481 2.425423 1.448275 7 H 1.101319 2.191484 3.527407 3.919384 3.438520 8 H 2.121905 1.125400 2.168340 3.295804 3.685909 9 H 3.296362 2.168320 1.125394 2.121948 3.212512 10 H 3.919385 3.527409 2.191484 1.101319 2.133588 11 H 3.392998 3.995664 3.495419 2.138370 1.100590 12 H 2.138369 3.495420 3.995660 3.392998 2.185812 13 H 2.119845 1.125559 2.167059 3.293370 3.680310 14 H 3.292806 2.167077 1.125564 2.119802 3.205812 15 C 4.771681 4.992264 4.633310 4.045063 3.873862 16 C 4.396720 4.276566 4.030032 3.940921 4.102308 17 C 3.940780 4.029520 4.277135 4.396709 4.333678 18 C 4.045155 4.633032 4.992664 4.771406 4.277374 19 O 4.580393 5.179640 5.179890 4.580069 4.017525 20 H 4.883222 4.435575 3.934177 4.008281 4.499908 21 H 4.007896 3.933606 4.436238 4.883271 4.923929 22 O 4.299940 5.143749 5.764321 5.569367 4.878095 23 O 5.569751 5.763949 5.143879 4.299849 4.166598 6 7 8 9 10 6 C 0.000000 7 H 2.133588 0.000000 8 H 3.212120 2.507751 0.000000 9 H 3.686552 4.198116 2.257389 0.000000 10 H 3.438519 5.020606 4.197484 2.507453 0.000000 11 H 2.185812 4.312206 4.759576 4.135174 2.496306 12 H 1.100590 2.496305 4.134833 4.760346 4.312206 13 H 3.206211 2.505046 1.800861 2.885906 4.194387 14 H 3.679655 4.193746 2.886524 1.800860 2.505346 15 C 4.277861 5.443951 4.855595 4.296358 4.268732 16 C 4.333924 5.014387 3.866105 3.451690 4.286310 17 C 4.102214 4.286280 3.450220 3.867879 5.014294 18 C 3.873789 4.269119 4.295292 4.857173 5.443478 19 O 4.017832 5.036535 5.059927 5.061156 5.035888 20 H 4.924240 5.585029 3.986775 3.110155 4.163136 21 H 4.499574 4.162751 3.108849 3.988699 5.585087 22 O 4.166321 4.239329 4.825911 5.774023 6.347481 23 O 4.878790 6.348068 5.772426 4.826558 4.238855 11 12 13 14 15 11 H 0.000000 12 H 2.462568 0.000000 13 H 4.752626 4.127424 0.000000 14 H 4.127078 4.751841 2.253551 0.000000 15 C 3.962336 4.615345 6.115961 5.682255 0.000000 16 C 4.557759 4.908887 5.372196 5.082296 1.497289 17 C 4.908387 4.557822 5.081428 5.372976 2.303705 18 C 4.614454 3.962470 5.681820 6.116321 2.272694 19 O 4.044438 4.045151 6.278054 6.278244 1.409192 20 H 5.010011 5.648134 5.462232 4.860495 2.267961 21 H 5.647592 5.009724 4.859321 5.463179 3.379195 22 O 5.179437 3.985227 6.088928 6.862849 3.403843 23 O 3.985420 5.180624 6.862651 6.089221 1.216765 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303705 1.497289 0.000000 19 O 2.356159 2.356159 1.409193 0.000000 20 H 1.090225 2.216436 3.379195 3.382701 0.000000 21 H 2.216435 1.090225 2.267962 3.382702 2.761176 22 O 3.504503 2.506890 1.216765 2.241690 4.564764 23 O 2.506889 3.504503 3.403844 2.241690 2.925640 21 22 23 21 H 0.000000 22 O 2.925642 0.000000 23 O 4.564763 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090423 0.5614689 0.4849241 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0489920143 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935039255762E-01 A.U. after 11 cycles Convg = 0.3364D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.47D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=3.96D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.19D-04 Max=8.69D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.68D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.08D-06 Max=4.94D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.65D-07 Max=8.82D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.10D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231536 0.000000008 0.000089413 2 6 -0.000234193 -0.000000012 0.000091256 3 6 -0.000236058 -0.000000140 0.000092526 4 6 -0.000230728 -0.000000111 0.000088798 5 6 -0.000231458 -0.000000104 0.000089494 6 6 -0.000232388 0.000000037 0.000090164 7 1 -0.000019246 -0.000000032 0.000007376 8 1 -0.000019416 0.000000021 0.000007328 9 1 -0.000019989 0.000000176 0.000007344 10 1 -0.000019069 0.000000015 0.000007245 11 1 -0.000019231 0.000000019 0.000007404 12 1 -0.000019439 -0.000000020 0.000007547 13 1 -0.000019617 -0.000000050 0.000007925 14 1 -0.000019822 -0.000000182 0.000008460 15 6 0.000182912 -0.000001199 -0.000070673 16 6 0.000275829 0.000001509 -0.000126529 17 6 0.000275766 -0.000001352 -0.000126509 18 6 0.000182835 0.000001285 -0.000070667 19 8 0.000165840 0.000000035 -0.000047534 20 1 0.000029211 -0.000001572 -0.000011642 21 1 0.000029198 0.000001584 -0.000011642 22 8 0.000205240 0.000002064 -0.000068553 23 8 0.000205359 -0.000001980 -0.000068532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275829 RMS 0.000105216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 16.04441 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080487 -1.409493 0.735558 2 6 0 -2.843921 -0.761164 -0.356672 3 6 0 -2.844576 0.760561 -0.356018 4 6 0 -2.080655 1.408611 0.736037 5 6 0 -1.423576 0.723572 1.684837 6 6 0 -1.423616 -0.724698 1.684677 7 1 0 -2.089412 -2.510729 0.726042 8 1 0 -2.433110 -1.128433 -1.337911 9 1 0 -2.435104 1.128998 -1.337371 10 1 0 -2.089547 2.509850 0.726782 11 1 0 -0.867631 1.230614 2.488028 12 1 0 -0.867911 -1.231947 2.487903 13 1 0 -3.906843 -1.127513 -0.302983 14 1 0 -3.907754 1.125977 -0.300908 15 6 0 1.791050 1.136712 -0.471279 16 6 0 0.996236 0.674480 -1.653012 17 6 0 0.996469 -0.674215 -1.652902 18 6 0 1.791453 -1.135981 -0.471101 19 8 0 2.263019 0.000503 0.215809 20 1 0 0.528259 1.380603 -2.339290 21 1 0 0.528727 -1.380610 -2.339062 22 8 0 2.092948 -2.222818 -0.014603 23 8 0 2.092148 2.223728 -0.014944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481934 0.000000 3 C 2.546469 1.521725 0.000000 4 C 2.818103 2.546470 1.481934 0.000000 5 C 2.425413 2.896477 2.487106 1.342107 0.000000 6 C 1.342107 2.487107 2.896473 2.425412 1.448269 7 H 1.101314 2.191469 3.527388 3.919363 3.438507 8 H 2.121936 1.125381 2.168344 3.295767 3.685931 9 H 3.296471 2.168320 1.125374 2.121989 3.212677 10 H 3.919363 3.527391 2.191469 1.101314 2.133583 11 H 3.392983 3.995650 3.495405 2.138359 1.100582 12 H 2.138358 3.495406 3.995645 3.392982 2.185802 13 H 2.119825 1.125566 2.167037 3.293395 3.680294 14 H 3.292684 2.167060 1.125572 2.119770 3.205659 15 C 4.788362 5.009793 4.652290 4.064683 3.892729 16 C 4.417514 4.299811 4.054804 3.964059 4.123000 17 C 3.963967 4.054179 4.300478 4.417453 4.353266 18 C 4.064819 4.651911 5.010277 4.788043 4.294463 19 O 4.596115 5.195066 5.195402 4.595750 4.033838 20 H 4.903558 4.459769 3.961545 4.032972 4.520503 21 H 4.032631 3.960850 4.460521 4.903556 4.942755 22 O 4.317615 5.160051 5.778949 5.582983 4.892367 23 O 5.583406 5.778507 5.160274 4.317485 4.183305 6 7 8 9 10 6 C 0.000000 7 H 2.133583 0.000000 8 H 3.212183 2.507743 0.000000 9 H 3.686742 4.198189 2.257432 0.000000 10 H 3.438506 5.020580 4.197392 2.507367 0.000000 11 H 2.185803 4.312191 4.759584 4.135332 2.496299 12 H 1.100582 2.496298 4.134902 4.760554 4.312190 13 H 3.206161 2.505042 1.800824 2.885796 4.194448 14 H 3.679468 4.193641 2.886575 1.800823 2.505419 15 C 4.295005 5.458516 4.870880 4.313995 4.287178 16 C 4.353567 5.032562 3.887184 3.475674 4.307443 17 C 4.122960 4.307531 3.473838 3.889322 5.032362 18 C 3.892712 4.287680 4.312581 4.872816 5.457946 19 O 4.034200 5.050771 5.073675 5.075256 5.050025 20 H 4.943118 5.602761 4.008458 3.138259 4.186754 21 H 4.520214 4.186488 3.136618 4.010711 5.602717 22 O 4.183078 4.257180 4.840871 5.786850 6.359329 23 O 4.893110 6.359999 5.784911 4.841824 4.256595 11 12 13 14 15 11 H 0.000000 12 H 2.462561 0.000000 13 H 4.752611 4.127355 0.000000 14 H 4.126918 4.751622 2.253491 0.000000 15 C 3.979309 4.630052 6.133599 5.701360 0.000000 16 C 4.575095 4.925108 5.395363 5.106971 1.497291 17 C 4.924484 4.575287 5.105902 5.396293 2.303704 18 C 4.629033 3.979590 5.700782 6.134034 2.272693 19 O 4.059202 4.060058 6.293550 6.293816 1.409189 20 H 5.027326 5.663612 5.487015 4.888563 2.267949 21 H 5.662958 5.027155 4.887121 5.488115 3.379199 22 O 5.191761 4.001381 6.105764 6.877850 3.403842 23 O 4.001429 5.193061 6.877622 6.106198 1.216760 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 C 2.303704 1.497292 0.000000 19 O 2.356157 2.356157 1.409190 0.000000 20 H 1.090225 2.216445 3.379199 3.382692 0.000000 21 H 2.216444 1.090225 2.267950 3.382693 2.761213 22 O 3.504497 2.506883 1.216760 2.241689 4.564764 23 O 2.506882 3.504496 3.403842 2.241690 2.925610 21 22 23 21 H 0.000000 22 O 2.925613 0.000000 23 O 4.564763 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): 1.1084300 0.5570274 0.4817238 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5668018627 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.935685171422E-01 A.U. after 11 cycles Convg = 0.3178D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.00D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.18D-04 Max=8.74D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.09D-06 Max=4.95D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-07 Max=8.88D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.16D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.12D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 86.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219028 0.000000011 0.000081380 2 6 -0.000230107 -0.000000031 0.000089136 3 6 -0.000232425 -0.000000076 0.000090726 4 6 -0.000218088 -0.000000116 0.000080613 5 6 -0.000210606 -0.000000087 0.000075729 6 6 -0.000211735 0.000000039 0.000076541 7 1 -0.000018244 -0.000000032 0.000006733 8 1 -0.000019633 0.000000058 0.000006910 9 1 -0.000020365 0.000000173 0.000006989 10 1 -0.000018035 0.000000013 0.000006574 11 1 -0.000016931 0.000000006 0.000005836 12 1 -0.000017171 -0.000000015 0.000006024 13 1 -0.000019199 -0.000000080 0.000008388 14 1 -0.000019393 -0.000000222 0.000009052 15 6 0.000173489 -0.000001119 -0.000064698 16 6 0.000260292 0.000001466 -0.000116175 17 6 0.000260212 -0.000001311 -0.000116143 18 6 0.000173392 0.000001199 -0.000064681 19 8 0.000158577 0.000000033 -0.000043411 20 1 0.000027493 -0.000001528 -0.000010577 21 1 0.000027480 0.000001538 -0.000010579 22 8 0.000194928 0.000002077 -0.000062182 23 8 0.000195098 -0.000001996 -0.000062186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260292 RMS 0.000099224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 16.30319 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090807 -1.409487 0.739324 2 6 0 -2.854938 -0.761165 -0.352416 3 6 0 -2.855717 0.760555 -0.351675 4 6 0 -2.090925 1.408600 0.739765 5 6 0 -1.433304 0.723568 1.688189 6 6 0 -1.433405 -0.724696 1.688073 7 1 0 -2.099670 -2.510719 0.729758 8 1 0 -2.444781 -1.128369 -1.333933 9 1 0 -2.447237 1.129097 -1.333379 10 1 0 -2.099669 2.509835 0.730398 11 1 0 -0.876793 1.230610 2.490978 12 1 0 -0.877234 -1.231943 2.490967 13 1 0 -3.917811 -1.127577 -0.298062 14 1 0 -3.918889 1.125859 -0.295558 15 6 0 1.799280 1.136714 -0.474215 16 6 0 1.008363 0.674482 -1.658563 17 6 0 1.008591 -0.674210 -1.658452 18 6 0 1.799678 -1.135979 -0.474037 19 8 0 2.268813 0.000504 0.214533 20 1 0 0.542865 1.380625 -2.346506 21 1 0 0.543323 -1.380622 -2.346274 22 8 0 2.099886 -2.222817 -0.016707 23 8 0 2.099094 2.223730 -0.017048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481929 0.000000 3 C 2.546458 1.521721 0.000000 4 C 2.818087 2.546460 1.481928 0.000000 5 C 2.425403 2.896471 2.487101 1.342104 0.000000 6 C 1.342103 2.487103 2.896466 2.425401 1.448264 7 H 1.101310 2.191454 3.527370 3.919342 3.438495 8 H 2.121961 1.125363 2.168348 3.295701 3.685916 9 H 3.296596 2.168317 1.125354 2.122029 3.212847 10 H 3.919342 3.527373 2.191454 1.101310 2.133579 11 H 3.392968 3.995637 3.495392 2.138350 1.100575 12 H 2.138349 3.495393 3.995630 3.392967 2.185793 13 H 2.119808 1.125572 2.167016 3.293447 3.680313 14 H 3.292543 2.167045 1.125580 2.119739 3.205499 15 C 4.805059 5.027775 4.671778 4.084282 3.911047 16 C 4.438203 4.323447 4.080010 3.987040 4.143054 17 C 3.987008 4.079234 4.324245 4.438078 4.372258 18 C 4.084474 4.671265 5.028371 4.804683 4.311068 19 O 4.611916 5.210988 5.211437 4.611498 4.049711 20 H 4.923749 4.484275 3.989261 4.057425 4.540456 21 H 4.057140 3.988404 4.485146 4.923683 4.961004 22 O 4.335321 5.176815 5.794025 5.596636 4.906251 23 O 5.597109 5.793488 5.177162 4.335142 4.199542 6 7 8 9 10 6 C 0.000000 7 H 2.133578 0.000000 8 H 3.212219 2.507751 0.000000 9 H 3.686947 4.198285 2.257467 0.000000 10 H 3.438494 5.020555 4.197272 2.507273 0.000000 11 H 2.185794 4.312177 4.759549 4.135493 2.496294 12 H 1.100575 2.496292 4.134947 4.760782 4.312176 13 H 3.206138 2.505022 1.800791 2.885662 4.194537 14 H 3.679263 4.193511 2.886652 1.800790 2.505502 15 C 4.311681 5.473128 4.886897 4.332566 4.305620 16 C 4.372631 5.050688 3.908946 3.500513 4.328455 17 C 4.143082 4.328695 3.498193 3.911564 5.050349 18 C 3.911100 4.306268 4.330693 4.889307 5.472434 19 O 4.050143 5.065110 5.088228 5.090273 5.064237 20 H 4.961437 5.620405 4.030681 3.167081 4.210160 21 H 4.540226 4.210047 3.165000 4.033372 5.620229 22 O 4.199380 4.275087 4.856634 5.800455 6.371219 23 O 4.907056 6.371997 5.798064 4.857990 4.274359 11 12 13 14 15 11 H 0.000000 12 H 2.462553 0.000000 13 H 4.752639 4.127310 0.000000 14 H 4.126755 4.751381 2.253437 0.000000 15 C 3.995317 4.643982 6.151681 5.720970 0.000000 16 C 4.591490 4.940499 5.419001 5.132187 1.497293 17 C 4.939715 4.591850 5.130852 5.420128 2.303703 18 C 4.642796 3.995787 5.720202 6.152217 2.272693 19 O 4.073107 4.074149 6.309488 6.309856 1.409187 20 H 5.043727 5.678322 5.512244 4.917169 2.267938 21 H 5.677523 5.043708 4.915376 5.513549 3.379203 22 O 5.203390 4.016654 6.123022 6.893261 3.403840 23 O 4.016514 5.204838 6.892994 6.123644 1.216755 16 17 18 19 20 16 C 0.000000 17 C 1.348691 0.000000 18 C 2.303704 1.497294 0.000000 19 O 2.356155 2.356156 1.409188 0.000000 20 H 1.090226 2.216453 3.379203 3.382684 0.000000 21 H 2.216452 1.090226 2.267939 3.382685 2.761247 22 O 3.504491 2.506878 1.216755 2.241688 4.564764 23 O 2.506877 3.504490 3.403841 2.241688 2.925585 21 22 23 21 H 0.000000 22 O 2.925588 0.000000 23 O 4.564764 4.446547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1079144 0.5526325 0.4785302 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0891898916 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936294819419E-01 A.U. after 11 cycles Convg = 0.3459D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.67D-02 Max=4.50D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.03D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.17D-04 Max=8.78D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.69D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.96D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.68D-07 Max=8.93D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.15D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.04D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207233 0.000000156 0.000074043 2 6 -0.000225737 -0.000000106 0.000087039 3 6 -0.000228641 0.000000070 0.000089045 4 6 -0.000206126 -0.000000266 0.000073069 5 6 -0.000191338 0.000000022 0.000062994 6 6 -0.000192728 -0.000000049 0.000063997 7 1 -0.000017312 -0.000000021 0.000006150 8 1 -0.000019790 0.000000118 0.000006602 9 1 -0.000020732 0.000000153 0.000006785 10 1 -0.000017056 -0.000000001 0.000005948 11 1 -0.000014864 -0.000000038 0.000004309 12 1 -0.000015148 0.000000015 0.000004567 13 1 -0.000018679 -0.000000101 0.000008762 14 1 -0.000018834 -0.000000297 0.000009587 15 6 0.000164583 -0.000001040 -0.000059166 16 6 0.000245701 0.000001422 -0.000106621 17 6 0.000245606 -0.000001268 -0.000106582 18 6 0.000164461 0.000001116 -0.000059137 19 8 0.000151592 0.000000030 -0.000039545 20 1 0.000025883 -0.000001482 -0.000009602 21 1 0.000025865 0.000001491 -0.000009604 22 8 0.000185150 0.000002084 -0.000056304 23 8 0.000185376 -0.000002008 -0.000056337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245701 RMS 0.000093667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 16.56198 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101144 -1.409481 0.742948 2 6 0 -2.866366 -0.761167 -0.348025 3 6 0 -2.867312 0.760548 -0.347168 4 6 0 -2.101194 1.408589 0.743338 5 6 0 -1.442645 0.723565 1.691119 6 6 0 -1.442826 -0.724694 1.691060 7 1 0 -2.109972 -2.510709 0.733353 8 1 0 -2.457176 -1.128273 -1.329963 9 1 0 -2.460246 1.129220 -1.329390 10 1 0 -2.109794 2.509821 0.733862 11 1 0 -0.885236 1.230607 2.493275 12 1 0 -0.885888 -1.231939 2.493415 13 1 0 -3.929160 -1.127673 -0.292656 14 1 0 -3.930461 1.125714 -0.289581 15 6 0 1.807543 1.136716 -0.477053 16 6 0 1.020472 0.674484 -1.663962 17 6 0 1.020695 -0.674204 -1.663849 18 6 0 1.807934 -1.135978 -0.476872 19 8 0 2.274676 0.000505 0.213319 20 1 0 0.557414 1.380646 -2.353532 21 1 0 0.557858 -1.380633 -2.353295 22 8 0 2.106863 -2.222816 -0.018717 23 8 0 2.106080 2.223731 -0.019060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481924 0.000000 3 C 2.546447 1.521716 0.000000 4 C 2.818071 2.546450 1.481923 0.000000 5 C 2.425393 2.896466 2.487097 1.342100 0.000000 6 C 1.342100 2.487100 2.896459 2.425392 1.448259 7 H 1.101305 2.191440 3.527353 3.919321 3.438483 8 H 2.121980 1.125347 2.168351 3.295599 3.685853 9 H 3.296747 2.168311 1.125336 2.122067 3.213027 10 H 3.919322 3.527357 2.191441 1.101306 2.133574 11 H 3.392954 3.995626 3.495382 2.138343 1.100569 12 H 2.138341 3.495383 3.995617 3.392953 2.185784 13 H 2.119796 1.125577 2.166997 3.293535 3.680380 14 H 3.292375 2.167034 1.125588 2.119707 3.205327 15 C 4.821758 5.046190 4.691763 4.103839 3.928789 16 C 4.458768 4.347447 4.105632 4.009839 4.162442 17 C 4.009885 4.104656 4.348420 4.458561 4.390628 18 C 4.104102 4.691073 5.046935 4.821308 4.327164 19 O 4.627782 5.227386 5.227988 4.627296 4.065118 20 H 4.943777 4.509068 4.017308 4.081616 4.559736 21 H 4.081402 4.016237 4.510099 4.943628 4.978649 22 O 4.353041 5.194022 5.809540 5.610310 4.919726 23 O 5.610848 5.808877 5.194534 4.352799 4.215289 6 7 8 9 10 6 C 0.000000 7 H 2.133574 0.000000 8 H 3.212221 2.507779 0.000000 9 H 3.687175 4.198415 2.257495 0.000000 10 H 3.438483 5.020530 4.197116 2.507167 0.000000 11 H 2.185785 4.312163 4.759460 4.135662 2.496290 12 H 1.100568 2.496288 4.134962 4.761041 4.312162 13 H 3.206147 2.504981 1.800763 2.885497 4.194662 14 H 3.679032 4.193346 2.886767 1.800763 2.505597 15 C 4.327870 5.487779 4.903617 4.352075 4.324033 16 C 4.391095 5.068753 3.931351 3.526205 4.349321 17 C 4.162560 4.349759 3.523243 3.934609 5.068234 18 C 3.928934 4.324872 4.349595 4.906655 5.486922 19 O 4.065644 5.079545 5.103556 5.106216 5.078505 20 H 4.979171 5.637948 4.053408 3.196616 4.233325 21 H 4.559584 4.233413 3.193951 4.056685 5.637600 22 O 4.215210 4.293039 4.873175 5.814851 6.383136 23 O 4.920615 6.384054 5.811859 4.875064 4.292125 11 12 13 14 15 11 H 0.000000 12 H 2.462545 0.000000 13 H 4.752722 4.127295 0.000000 14 H 4.126583 4.751107 2.253390 0.000000 15 C 4.010326 4.657120 6.170188 5.741076 0.000000 16 C 4.606909 4.955042 5.443079 5.157933 1.497295 17 C 4.954044 4.607491 5.156246 5.444471 2.303703 18 C 4.655712 4.011046 5.740056 6.170859 2.272694 19 O 4.086122 4.087410 6.325850 6.326352 1.409185 20 H 5.059179 5.692242 5.537890 4.946302 2.267928 21 H 5.691250 5.059358 4.944043 5.539467 3.379207 22 O 5.214296 4.031030 6.140680 6.909074 3.403838 23 O 4.030644 5.215942 6.908754 6.141551 1.216751 16 17 18 19 20 16 C 0.000000 17 C 1.348688 0.000000 18 C 2.303703 1.497295 0.000000 19 O 2.356154 2.356154 1.409186 0.000000 20 H 1.090227 2.216461 3.379208 3.382677 0.000000 21 H 2.216460 1.090227 2.267930 3.382678 2.761278 22 O 3.504486 2.506874 1.216750 2.241686 4.564766 23 O 2.506873 3.504485 3.403839 2.241686 2.925563 21 22 23 21 H 0.000000 22 O 2.925566 0.000000 23 O 4.564765 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): 1.1074950 0.5482879 0.4753472 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6165898233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.936870893115E-01 A.U. after 11 cycles Convg = 0.3193D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.32D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.06D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.16D-04 Max=8.82D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.24D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.50D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-06 Max=4.97D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.69D-07 Max=8.97D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.15D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196112 0.000000446 0.000067393 2 6 -0.000221011 -0.000000223 0.000084921 3 6 -0.000224665 0.000000305 0.000087465 4 6 -0.000194789 -0.000000571 0.000066124 5 6 -0.000173583 0.000000238 0.000051216 6 6 -0.000175325 -0.000000237 0.000052476 7 1 -0.000016437 0.000000000 0.000005619 8 1 -0.000019867 0.000000202 0.000006395 9 1 -0.000021097 0.000000112 0.000006739 10 1 -0.000016126 -0.000000027 0.000005364 11 1 -0.000013036 -0.000000116 0.000002819 12 1 -0.000013366 0.000000069 0.000003174 13 1 -0.000018053 -0.000000120 0.000009034 14 1 -0.000018127 -0.000000410 0.000010074 15 6 0.000156155 -0.000000965 -0.000054054 16 6 0.000231929 0.000001375 -0.000097781 17 6 0.000231815 -0.000001224 -0.000097729 18 6 0.000156002 0.000001038 -0.000054008 19 8 0.000144909 0.000000030 -0.000035952 20 1 0.000024359 -0.000001434 -0.000008708 21 1 0.000024339 0.000001440 -0.000008710 22 8 0.000175898 0.000002082 -0.000050906 23 8 0.000176188 -0.000002011 -0.000050966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231929 RMS 0.000088505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 16.82076 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111490 -1.409476 0.746429 2 6 0 -2.878185 -0.761170 -0.343507 3 6 0 -2.879353 0.760542 -0.342494 4 6 0 -2.111452 1.408579 0.746753 5 6 0 -1.451587 0.723562 1.693619 6 6 0 -1.451874 -0.724692 1.693637 7 1 0 -2.120318 -2.510700 0.736831 8 1 0 -2.470252 -1.128135 -1.326005 9 1 0 -2.474144 1.129377 -1.325403 10 1 0 -2.119905 2.509807 0.737166 11 1 0 -0.892944 1.230603 2.494908 12 1 0 -0.893877 -1.231933 2.495249 13 1 0 -3.940866 -1.127812 -0.286796 14 1 0 -3.942463 1.125533 -0.282959 15 6 0 1.815831 1.136718 -0.479789 16 6 0 1.032549 0.674487 -1.669204 17 6 0 1.032765 -0.674199 -1.669088 18 6 0 1.816213 -1.135976 -0.479605 19 8 0 2.280604 0.000506 0.212169 20 1 0 0.571886 1.380665 -2.360361 21 1 0 0.572314 -1.380641 -2.360117 22 8 0 2.113872 -2.222813 -0.020633 23 8 0 2.113102 2.223731 -0.020979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481919 0.000000 3 C 2.546437 1.521712 0.000000 4 C 2.818055 2.546440 1.481919 0.000000 5 C 2.425385 2.896462 2.487094 1.342098 0.000000 6 C 1.342097 2.487097 2.896454 2.425382 1.448254 7 H 1.101301 2.191427 3.527336 3.919302 3.438473 8 H 2.121991 1.125334 2.168354 3.295449 3.685728 9 H 3.296935 2.168302 1.125320 2.122104 3.213223 10 H 3.919303 3.527341 2.191428 1.101302 2.133570 11 H 3.392942 3.995616 3.495372 2.138337 1.100563 12 H 2.138335 3.495374 3.995605 3.392939 2.185775 13 H 2.119789 1.125581 2.166977 3.293670 3.680508 14 H 3.292168 2.167026 1.125596 2.119675 3.205137 15 C 4.838446 5.065011 4.712230 4.123331 3.945937 16 C 4.479193 4.371776 4.131652 4.032429 4.181139 17 C 4.032579 4.130407 4.372986 4.478878 4.408349 18 C 4.123689 4.711303 5.065957 4.837899 4.342730 19 O 4.643703 5.244238 5.245042 4.643125 4.080044 20 H 4.963622 4.534110 4.045664 4.105514 4.578317 21 H 4.105394 4.044306 4.535359 4.963365 4.995660 22 O 4.370764 5.211649 5.825487 5.623989 4.932776 23 O 5.624614 5.824655 5.212380 4.370439 4.230528 6 7 8 9 10 6 C 0.000000 7 H 2.133570 0.000000 8 H 3.212180 2.507834 0.000000 9 H 3.687439 4.198590 2.257516 0.000000 10 H 3.438471 5.020507 4.196909 2.507043 0.000000 11 H 2.185777 4.312150 4.759299 4.135845 2.496288 12 H 1.100562 2.496285 4.134939 4.761346 4.312148 13 H 3.206197 2.504913 1.800739 2.885287 4.194838 14 H 3.678763 4.193134 2.886931 1.800741 2.505711 15 C 4.343561 5.502462 4.920990 4.372528 4.342392 16 C 4.408941 5.086747 3.954345 3.552749 4.370010 17 C 4.181376 4.370711 3.548928 3.958461 5.085989 18 C 3.946205 4.343484 4.369237 4.924872 5.501390 19 O 4.080693 5.094069 5.119613 5.123095 5.092809 20 H 4.996303 5.655377 4.076589 3.226854 4.256217 21 H 4.578267 4.256570 3.223407 4.080654 5.654803 22 O 4.230559 4.311031 4.890450 5.830051 6.395062 23 O 4.933778 6.396167 5.826254 4.893052 4.309869 11 12 13 14 15 11 H 0.000000 12 H 2.462537 0.000000 13 H 4.752876 4.127319 0.000000 14 H 4.126397 4.750786 2.253349 0.000000 15 C 4.024312 4.669462 6.189095 5.761668 0.000000 16 C 4.621322 4.968725 5.467558 5.184194 1.497297 17 C 4.967443 4.622199 5.182037 5.469304 2.303703 18 C 4.667757 4.025364 5.760312 6.189947 2.272695 19 O 4.098224 4.099841 6.342615 6.343296 1.409183 20 H 5.073646 5.705356 5.563907 4.975947 2.267920 21 H 5.704108 5.074092 4.973065 5.565852 3.379211 22 O 5.224459 4.044509 6.158711 6.925275 3.403837 23 O 4.043798 5.226370 6.924885 6.159914 1.216747 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303703 1.497297 0.000000 19 O 2.356153 2.356153 1.409185 0.000000 20 H 1.090228 2.216468 3.379212 3.382671 0.000000 21 H 2.216467 1.090228 2.267922 3.382673 2.761306 22 O 3.504482 2.506871 1.216746 2.241683 4.564768 23 O 2.506870 3.504481 3.403838 2.241683 2.925545 21 22 23 21 H 0.000000 22 O 2.925549 0.000000 23 O 4.564766 4.446544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071713 0.5439972 0.4721786 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1494093157 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937415803414E-01 A.U. after 11 cycles Convg = 0.3629D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.52D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.09D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.15D-04 Max=8.87D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.71D-07 Max=9.02D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.14D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.16D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185604 0.000000876 0.000061394 2 6 -0.000215850 -0.000000371 0.000082728 3 6 -0.000220495 0.000000641 0.000085992 4 6 -0.000183997 -0.000001029 0.000059702 5 6 -0.000157292 0.000000553 0.000040350 6 6 -0.000159486 -0.000000519 0.000041947 7 1 -0.000015624 0.000000031 0.000005145 8 1 -0.000019854 0.000000307 0.000006271 9 1 -0.000021473 0.000000051 0.000006868 10 1 -0.000015236 -0.000000065 0.000004813 11 1 -0.000011430 -0.000000231 0.000001348 12 1 -0.000011818 0.000000145 0.000001846 13 1 -0.000017333 -0.000000142 0.000009199 14 1 -0.000017259 -0.000000575 0.000010515 15 6 0.000148165 -0.000000894 -0.000049326 16 6 0.000218855 0.000001325 -0.000089571 17 6 0.000218716 -0.000001171 -0.000089506 18 6 0.000147982 0.000000963 -0.000049265 19 8 0.000138562 0.000000028 -0.000032642 20 1 0.000022910 -0.000001380 -0.000007886 21 1 0.000022889 0.000001384 -0.000007890 22 8 0.000167156 0.000002069 -0.000045968 23 8 0.000167519 -0.000001998 -0.000046063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220495 RMS 0.000083697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 17.07954 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121841 -1.409471 0.749768 2 6 0 -2.890369 -0.761173 -0.338876 3 6 0 -2.891836 0.760534 -0.337649 4 6 0 -2.121684 1.408569 0.750003 5 6 0 -1.460122 0.723559 1.695686 6 6 0 -1.460552 -0.724690 1.695808 7 1 0 -2.130711 -2.510691 0.740198 8 1 0 -2.483947 -1.127940 -1.322061 9 1 0 -2.488948 1.129583 -1.321415 10 1 0 -2.129982 2.509793 0.740300 11 1 0 -0.899905 1.230601 2.495869 12 1 0 -0.901218 -1.231927 2.496482 13 1 0 -3.952897 -1.128009 -0.280533 14 1 0 -3.954892 1.125300 -0.275663 15 6 0 1.824137 1.136721 -0.482421 16 6 0 1.044578 0.674490 -1.674282 17 6 0 1.044785 -0.674193 -1.674163 18 6 0 1.824508 -1.135975 -0.482234 19 8 0 2.286594 0.000507 0.211081 20 1 0 0.586260 1.380683 -2.366983 21 1 0 0.586668 -1.380648 -2.366729 22 8 0 2.120909 -2.222810 -0.022454 23 8 0 2.120157 2.223730 -0.022806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481915 0.000000 3 C 2.546427 1.521708 0.000000 4 C 2.818040 2.546431 1.481914 0.000000 5 C 2.425376 2.896459 2.487092 1.342095 0.000000 6 C 1.342095 2.487095 2.896448 2.425374 1.448249 7 H 1.101298 2.191414 3.527319 3.919283 3.438463 8 H 2.121994 1.125322 2.168357 3.295233 3.685521 9 H 3.297175 2.168290 1.125305 2.122142 3.213446 10 H 3.919284 3.527326 2.191416 1.101298 2.133567 11 H 3.392930 3.995608 3.495365 2.138332 1.100557 12 H 2.138329 3.495366 3.995593 3.392926 2.185766 13 H 2.119790 1.125584 2.166958 3.293869 3.680716 14 H 3.291906 2.167022 1.125604 2.119642 3.204916 15 C 4.855114 5.084208 4.733168 4.142738 3.962475 16 C 4.499459 4.396390 4.158046 4.054781 4.199121 17 C 4.055070 4.156440 4.397920 4.499001 4.425399 18 C 4.143223 4.731922 5.085425 4.854436 4.357751 19 O 4.659669 5.261516 5.262593 4.658969 4.094476 20 H 4.983263 4.559354 4.074301 4.129085 4.596169 21 H 4.129093 4.072557 4.560901 4.982863 5.012011 22 O 4.388482 5.229666 5.841858 5.637659 4.945390 23 O 5.638401 5.840797 5.230692 4.388045 4.245247 6 7 8 9 10 6 C 0.000000 7 H 2.133566 0.000000 8 H 3.212083 2.507925 0.000000 9 H 3.687758 4.198831 2.257529 0.000000 10 H 3.438461 5.020485 4.196632 2.506891 0.000000 11 H 2.185769 4.312137 4.759043 4.136051 2.496286 12 H 1.100556 2.496282 4.134866 4.761718 4.312135 13 H 3.206302 2.504808 1.800721 2.885014 4.195083 14 H 3.678436 4.192856 2.887164 1.800724 2.505853 15 C 4.358751 5.517177 4.938954 4.393935 4.360669 16 C 4.426160 5.104660 3.977852 3.580144 4.390488 17 C 4.199519 4.391542 3.575166 3.983128 5.103582 18 C 3.962908 4.362103 4.389551 4.943974 5.515814 19 O 4.095293 5.108685 5.136339 5.140929 5.107126 20 H 5.012814 5.672680 4.100149 3.257785 4.278793 21 H 4.596259 4.279502 3.253286 4.105284 5.671803 22 O 4.245427 4.329063 4.908403 5.846077 6.406981 23 O 4.946543 6.408338 5.841192 4.911964 4.327568 11 12 13 14 15 11 H 0.000000 12 H 2.462528 0.000000 13 H 4.753126 4.127391 0.000000 14 H 4.126187 4.750393 2.253315 0.000000 15 C 4.037255 4.681017 6.208372 5.782737 0.000000 16 C 4.634699 4.981548 5.492386 5.210956 1.497298 17 C 4.979881 4.635976 5.208165 5.494610 2.303703 18 C 4.678910 4.038754 5.780930 6.209468 2.272696 19 O 4.109399 4.111459 6.359755 6.360678 1.409182 20 H 5.087095 5.717658 5.590238 5.006086 2.267913 21 H 5.716063 5.087902 5.002368 5.592682 3.379215 22 O 5.233862 4.057110 6.177080 6.941852 3.403835 23 O 4.055959 5.236133 6.941366 6.178729 1.216743 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303704 1.497299 0.000000 19 O 2.356152 2.356152 1.409184 0.000000 20 H 1.090229 2.216475 3.379216 3.382667 0.000000 21 H 2.216474 1.090229 2.267915 3.382668 2.761331 22 O 3.504478 2.506870 1.216742 2.241680 4.564770 23 O 2.506869 3.504478 3.403836 2.241680 2.925531 21 22 23 21 H 0.000000 22 O 2.925536 0.000000 23 O 4.564769 4.446540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069423 0.5397634 0.4690276 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6880174896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.937931692393E-01 A.U. after 11 cycles Convg = 0.3698D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.97D-03 Max=4.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.91D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.51D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.11D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.72D-07 Max=9.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.13D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.17D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175680 0.000001438 0.000056036 2 6 -0.000210191 -0.000000527 0.000080402 3 6 -0.000216144 0.000001089 0.000084627 4 6 -0.000173708 -0.000001635 0.000053751 5 6 -0.000142351 0.000000974 0.000030309 6 6 -0.000145167 -0.000000892 0.000032369 7 1 -0.000014869 0.000000072 0.000004728 8 1 -0.000019724 0.000000435 0.000006204 9 1 -0.000021882 -0.000000032 0.000007191 10 1 -0.000014378 -0.000000116 0.000004286 11 1 -0.000010045 -0.000000384 -0.000000110 12 1 -0.000010500 0.000000236 0.000000594 13 1 -0.000016536 -0.000000178 0.000009241 14 1 -0.000016206 -0.000000800 0.000010925 15 6 0.000140585 -0.000000823 -0.000044959 16 6 0.000206369 0.000001270 -0.000081920 17 6 0.000206215 -0.000001114 -0.000081843 18 6 0.000140361 0.000000887 -0.000044884 19 8 0.000132564 0.000000031 -0.000029610 20 1 0.000021522 -0.000001320 -0.000007131 21 1 0.000021501 0.000001322 -0.000007136 22 8 0.000158909 0.000002042 -0.000041468 23 8 0.000159355 -0.000001972 -0.000041602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216144 RMS 0.000079208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 17.33833 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132196 -1.409467 0.752970 2 6 0 -2.902880 -0.761177 -0.334148 3 6 0 -2.904755 0.760526 -0.332630 4 6 0 -2.131877 1.408559 0.753083 5 6 0 -1.468244 0.723557 1.697317 6 6 0 -1.468869 -0.724688 1.697580 7 1 0 -2.141161 -2.510683 0.743466 8 1 0 -2.498175 -1.127665 -1.318134 9 1 0 -2.504688 1.129860 -1.317423 10 1 0 -2.140000 2.509780 0.743249 11 1 0 -0.906110 1.230598 2.496148 12 1 0 -0.907940 -1.231920 2.497134 13 1 0 -3.965212 -1.128285 -0.273937 14 1 0 -3.967744 1.124992 -0.267656 15 6 0 1.832455 1.136724 -0.484950 16 6 0 1.056541 0.674493 -1.679189 17 6 0 1.056737 -0.674188 -1.679064 18 6 0 1.832812 -1.135974 -0.484757 19 8 0 2.292644 0.000508 0.210053 20 1 0 0.600509 1.380700 -2.373385 21 1 0 0.600892 -1.380653 -2.373121 22 8 0 2.127973 -2.222806 -0.024184 23 8 0 2.127243 2.223729 -0.024543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481911 0.000000 3 C 2.546418 1.521705 0.000000 4 C 2.818026 2.546423 1.481910 0.000000 5 C 2.425369 2.896457 2.487090 1.342094 0.000000 6 C 1.342093 2.487094 2.896443 2.425365 1.448245 7 H 1.101294 2.191402 3.527303 3.919265 3.438453 8 H 2.121986 1.125313 2.168361 3.294927 3.685204 9 H 3.297493 2.168273 1.125291 2.122182 3.213714 10 H 3.919266 3.527311 2.191404 1.101295 2.133564 11 H 3.392919 3.995602 3.495359 2.138329 1.100552 12 H 2.138325 3.495360 3.995582 3.392914 2.185758 13 H 2.119799 1.125586 2.166938 3.294156 3.681034 14 H 3.291564 2.167023 1.125612 2.119605 3.204648 15 C 4.871754 5.103740 4.754564 4.162036 3.978392 16 C 4.519550 4.421233 4.184793 4.076863 4.216366 17 C 4.077342 4.182695 4.423201 4.518897 4.441753 18 C 4.162698 4.752887 5.105330 4.870899 4.372216 19 O 4.675681 5.279185 5.280634 4.674813 4.108410 20 H 5.002680 4.584743 4.103191 4.152290 4.613263 21 H 4.152474 4.100925 4.586700 5.002088 5.027672 22 O 4.406193 5.248040 5.858649 5.651308 4.957560 23 O 5.652208 5.857274 5.249465 4.405599 4.259441 6 7 8 9 10 6 C 0.000000 7 H 2.133563 0.000000 8 H 3.211914 2.508066 0.000000 9 H 3.688158 4.199163 2.257534 0.000000 10 H 3.438451 5.020463 4.196259 2.506700 0.000000 11 H 2.185761 4.312126 4.758658 4.136293 2.496286 12 H 1.100551 2.496281 4.134729 4.762190 4.312123 13 H 3.206478 2.504655 1.800707 2.884651 4.195424 14 H 3.678022 4.192483 2.887490 1.800713 2.506035 15 C 4.373446 5.531926 4.957419 4.416318 4.378830 16 C 4.442744 5.122490 4.001767 3.608405 4.410710 17 C 4.216985 4.412247 3.601848 4.008631 5.120975 18 C 3.979051 4.380733 4.410446 4.963994 5.530168 19 O 4.109456 5.123401 5.153647 5.159750 5.121434 20 H 5.028692 5.689849 4.123990 3.289411 4.301003 21 H 4.613546 4.302201 3.283476 4.130593 5.688560 22 O 4.259825 4.347145 4.926955 5.862968 6.418872 23 O 4.958920 6.420574 5.856595 4.931822 4.345192 11 12 13 14 15 11 H 0.000000 12 H 2.462519 0.000000 13 H 4.753504 4.127528 0.000000 14 H 4.125938 4.749895 2.253288 0.000000 15 C 4.049135 4.691809 6.227980 5.804279 0.000000 16 C 4.647009 4.993524 5.517495 5.238207 1.497300 17 C 4.991330 4.648834 5.234555 5.520374 2.303703 18 C 4.689153 4.051247 5.801861 6.229410 2.272698 19 O 4.119634 4.122300 6.377240 6.378490 1.409181 20 H 5.099489 5.729151 5.616806 5.036707 2.267907 21 H 5.727082 5.100792 5.031856 5.619935 3.379219 22 O 5.242493 4.068866 6.195746 6.958793 3.403833 23 O 4.067115 5.245255 6.958175 6.197998 1.216739 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303704 1.497300 0.000000 19 O 2.356151 2.356151 1.409183 0.000000 20 H 1.090230 2.216481 3.379221 3.382663 0.000000 21 H 2.216480 1.090230 2.267909 3.382665 2.761353 22 O 3.504476 2.506870 1.216738 2.241675 4.564773 23 O 2.506868 3.504475 3.403835 2.241675 2.925521 21 22 23 21 H 0.000000 22 O 2.925526 0.000000 23 O 4.564771 4.446535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068073 0.5355889 0.4658972 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2327388446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938420456325E-01 A.U. after 11 cycles Convg = 0.3858D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.14D-04 Max=8.96D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.26D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.73D-07 Max=9.09D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.04D-07 Max=8.12D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.19D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166305 0.000002109 0.000051311 2 6 -0.000203969 -0.000000654 0.000077875 3 6 -0.000211676 0.000001672 0.000083399 4 6 -0.000163858 -0.000002380 0.000048165 5 6 -0.000128663 0.000001481 0.000021036 6 6 -0.000132325 -0.000001335 0.000023727 7 1 -0.000014170 0.000000123 0.000004368 8 1 -0.000019448 0.000000585 0.000006158 9 1 -0.000022357 -0.000000143 0.000007745 10 1 -0.000013546 -0.000000182 0.000003777 11 1 -0.000008867 -0.000000581 -0.000001572 12 1 -0.000009395 0.000000335 -0.000000569 13 1 -0.000015690 -0.000000242 0.000009143 14 1 -0.000014933 -0.000001107 0.000011320 15 6 0.000133384 -0.000000753 -0.000040931 16 6 0.000194402 0.000001209 -0.000074770 17 6 0.000194210 -0.000001050 -0.000074674 18 6 0.000133113 0.000000814 -0.000040827 19 8 0.000126928 0.000000031 -0.000026857 20 1 0.000020187 -0.000001254 -0.000006436 21 1 0.000020165 0.000001252 -0.000006443 22 8 0.000151140 0.000001999 -0.000037384 23 8 0.000151676 -0.000001928 -0.000037559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211676 RMS 0.000075003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 17.59711 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142557 -1.409462 0.756041 2 6 0 -2.915676 -0.761181 -0.329346 3 6 0 -2.918111 0.760517 -0.327424 4 6 0 -2.142013 1.408549 0.755985 5 6 0 -1.475947 0.723556 1.698509 6 6 0 -1.476842 -0.724685 1.698968 7 1 0 -2.151685 -2.510675 0.746654 8 1 0 -2.512819 -1.127280 -1.314228 9 1 0 -2.521416 1.130238 -1.313421 10 1 0 -2.149927 2.509766 0.745995 11 1 0 -0.911547 1.230596 2.495735 12 1 0 -0.914091 -1.231912 2.497237 13 1 0 -3.977759 -1.128672 -0.267106 14 1 0 -3.981023 1.124579 -0.258878 15 6 0 1.840778 1.136728 -0.487374 16 6 0 1.068418 0.674497 -1.683916 17 6 0 1.068600 -0.674182 -1.683785 18 6 0 1.841118 -1.135973 -0.487175 19 8 0 2.298757 0.000509 0.209083 20 1 0 0.614607 1.380716 -2.379557 21 1 0 0.614959 -1.380656 -2.379278 22 8 0 2.135063 -2.222801 -0.025825 23 8 0 2.134360 2.223728 -0.026194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481907 0.000000 3 C 2.546408 1.521701 0.000000 4 C 2.818011 2.546414 1.481907 0.000000 5 C 2.425362 2.896457 2.487088 1.342092 0.000000 6 C 1.342091 2.487094 2.896437 2.425357 1.448241 7 H 1.101291 2.191390 3.527287 3.919247 3.438444 8 H 2.121965 1.125306 2.168368 3.294497 3.684736 9 H 3.297921 2.168251 1.125278 2.122227 3.214050 10 H 3.919249 3.527297 2.191394 1.101291 2.133561 11 H 3.392909 3.995597 3.495354 2.138327 1.100548 12 H 2.138321 3.495355 3.995570 3.392902 2.185750 13 H 2.119820 1.125585 2.166917 3.294566 3.681501 14 H 3.291107 2.167030 1.125621 2.119562 3.204308 15 C 4.888366 5.123562 4.776416 4.181203 3.993678 16 C 4.539453 4.446239 4.211874 4.098636 4.232848 17 C 4.099380 4.209101 4.448814 4.538533 4.457388 18 C 4.182110 4.774146 5.125666 4.887266 4.386112 19 O 4.691743 5.297206 5.299167 4.690642 4.121842 20 H 5.021854 4.610204 4.132310 4.175087 4.629568 21 H 4.175517 4.129328 4.612733 5.020999 5.042612 22 O 4.423898 5.266729 5.875859 5.664920 4.969280 23 O 5.666037 5.874049 5.268699 4.423086 4.273106 6 7 8 9 10 6 C 0.000000 7 H 2.133560 0.000000 8 H 3.211648 2.508274 0.000000 9 H 3.688680 4.199626 2.257534 0.000000 10 H 3.438441 5.020442 4.195750 2.506451 0.000000 11 H 2.185754 4.312115 4.758095 4.136595 2.496287 12 H 1.100546 2.496281 4.134507 4.762811 4.312111 13 H 3.206749 2.504434 1.800698 2.884161 4.195900 14 H 3.677481 4.191974 2.887950 1.800707 2.506277 15 C 4.387659 5.546723 4.976267 4.439722 4.396836 16 C 4.458695 5.140239 4.025957 3.637564 4.430624 17 C 4.233774 4.432830 3.628834 4.035011 5.138120 18 C 3.994651 4.399388 4.431801 4.984987 5.544417 19 O 4.123204 5.138235 5.171427 5.179611 5.135703 20 H 5.043931 5.706881 4.147983 3.321750 4.322786 21 H 4.630120 4.324663 3.313838 4.156619 5.705025 22 O 4.273772 4.365296 4.946005 5.880780 6.430711 23 O 4.970925 6.432888 5.872356 4.952668 4.362707 11 12 13 14 15 11 H 0.000000 12 H 2.462510 0.000000 13 H 4.754060 4.127749 0.000000 14 H 4.125629 4.749242 2.253269 0.000000 15 C 4.059932 4.701879 6.247874 5.826297 0.000000 16 C 4.658217 5.004676 5.542803 5.265944 1.497301 17 C 5.001754 4.660802 5.261110 5.546584 2.303704 18 C 4.698464 4.062892 5.823041 6.249763 2.272700 19 O 4.128916 4.132421 6.395034 6.396731 1.409181 20 H 5.110787 5.739849 5.643518 5.067810 2.267902 21 H 5.737125 5.112779 5.061404 5.647596 3.379223 22 O 5.250338 4.079834 6.214654 6.976087 3.403831 23 O 4.077252 5.253780 6.975286 6.217731 1.216736 16 17 18 19 20 16 C 0.000000 17 C 1.348679 0.000000 18 C 2.303705 1.497301 0.000000 19 O 2.356150 2.356150 1.409183 0.000000 20 H 1.090232 2.216487 3.379225 3.382660 0.000000 21 H 2.216485 1.090232 2.267904 3.382662 2.761372 22 O 3.504474 2.506870 1.216735 2.241670 4.564776 23 O 2.506869 3.504473 3.403833 2.241670 2.925515 21 22 23 21 H 0.000000 22 O 2.925520 0.000000 23 O 4.564774 4.446529 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1067652 0.5314757 0.4627901 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7838555107 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.938883777916E-01 A.U. after 11 cycles Convg = 0.4408D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.17D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.00D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.52D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.12D-06 Max=4.99D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.74D-07 Max=9.13D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.11D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.21D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157468 0.000002873 0.000047231 2 6 -0.000197114 -0.000000698 0.000075046 3 6 -0.000207196 0.000002427 0.000082357 4 6 -0.000154402 -0.000003257 0.000042843 5 6 -0.000116105 0.000002074 0.000012442 6 6 -0.000120914 -0.000001839 0.000016003 7 1 -0.000013532 0.000000182 0.000004073 8 1 -0.000018986 0.000000760 0.000006089 9 1 -0.000022954 -0.000000296 0.000008596 10 1 -0.000012728 -0.000000264 0.000003268 11 1 -0.000007886 -0.000000830 -0.000003059 12 1 -0.000008490 0.000000432 -0.000001617 13 1 -0.000014830 -0.000000354 0.000008883 14 1 -0.000013380 -0.000001530 0.000011725 15 6 0.000126533 -0.000000688 -0.000037202 16 6 0.000182868 0.000001141 -0.000068066 17 6 0.000182652 -0.000000981 -0.000067956 18 6 0.000126216 0.000000744 -0.000037078 19 8 0.000121657 0.000000035 -0.000024364 20 1 0.000018896 -0.000001180 -0.000005799 21 1 0.000018873 0.000001175 -0.000005808 22 8 0.000143821 0.000001935 -0.000033686 23 8 0.000144468 -0.000001861 -0.000033921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207196 RMS 0.000071055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 17.85589 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152932 -1.409459 0.758991 2 6 0 -2.928700 -0.761185 -0.324505 3 6 0 -2.931912 0.760507 -0.322016 4 6 0 -2.152072 1.408539 0.758699 5 6 0 -1.483225 0.723555 1.699257 6 6 0 -1.484496 -0.724682 1.699990 7 1 0 -2.162313 -2.510668 0.749788 8 1 0 -2.527720 -1.126737 -1.310351 9 1 0 -2.539220 1.130763 -1.309400 10 1 0 -2.159719 2.509753 0.748509 11 1 0 -0.916194 1.230595 2.494609 12 1 0 -0.919734 -1.231902 2.496836 13 1 0 -3.990468 -1.129215 -0.260183 14 1 0 -3.994744 1.124013 -0.249234 15 6 0 1.849103 1.136731 -0.489695 16 6 0 1.080187 0.674502 -1.688455 17 6 0 1.080353 -0.674176 -1.688316 18 6 0 1.849421 -1.135972 -0.489486 19 8 0 2.304936 0.000510 0.208164 20 1 0 0.628522 1.380731 -2.385482 21 1 0 0.628836 -1.380657 -2.385185 22 8 0 2.142180 -2.222796 -0.027380 23 8 0 2.141511 2.223725 -0.027763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481903 0.000000 3 C 2.546397 1.521698 0.000000 4 C 2.817998 2.546406 1.481904 0.000000 5 C 2.425356 2.896457 2.487087 1.342091 0.000000 6 C 1.342090 2.487094 2.896430 2.425349 1.448237 7 H 1.101287 2.191379 3.527270 3.919230 3.438437 8 H 2.121927 1.125303 2.168380 3.293889 3.684059 9 H 3.298513 2.168221 1.125266 2.122281 3.214492 10 H 3.919232 3.527284 2.191385 1.101288 2.133558 11 H 3.392900 3.995593 3.495351 2.138327 1.100545 12 H 2.138319 3.495351 3.995558 3.392891 2.185742 13 H 2.119857 1.125583 2.166891 3.295151 3.682177 14 H 3.290481 2.167046 1.125631 2.119510 3.203858 15 C 4.904955 5.143615 4.798726 4.200211 4.008321 16 C 4.559160 4.471323 4.239280 4.120058 4.248538 17 C 4.121174 4.235570 4.474747 4.557867 4.472273 18 C 4.201465 4.795635 5.146438 4.903514 4.399427 19 O 4.707866 5.315530 5.318201 4.706438 4.134769 20 H 5.040769 4.635651 4.161641 4.197422 4.645046 21 H 4.198202 4.157669 4.638985 5.039551 5.056795 22 O 4.441608 5.285680 5.893498 5.678478 4.980544 23 O 5.679898 5.891077 5.288404 4.440485 4.286236 6 7 8 9 10 6 C 0.000000 7 H 2.133557 0.000000 8 H 3.211249 2.508577 0.000000 9 H 3.689383 4.200278 2.257530 0.000000 10 H 3.438432 5.020422 4.195044 2.506117 0.000000 11 H 2.185748 4.312106 4.757284 4.136987 2.496290 12 H 1.100542 2.496281 4.134169 4.763649 4.312099 13 H 3.207152 2.504117 1.800693 2.883484 4.196570 14 H 3.676750 4.191270 2.888599 1.800708 2.506608 15 C 4.401416 5.561591 4.995332 4.464228 4.414634 16 C 4.474023 5.157920 4.050237 3.667692 4.450161 17 C 4.249896 4.453306 3.655934 4.062351 5.154957 18 C 4.009734 4.418099 4.453455 5.007047 5.558520 19 O 4.136574 5.153220 5.189521 5.200608 5.149895 20 H 5.058527 5.723781 4.171950 3.354851 4.344063 21 H 4.645981 4.346895 3.344187 4.183435 5.721134 22 O 4.287299 4.383551 4.965412 5.899614 6.442465 23 O 4.982586 6.445306 5.888323 4.974576 4.380068 11 12 13 14 15 11 H 0.000000 12 H 2.462501 0.000000 13 H 4.754865 4.128087 0.000000 14 H 4.125227 4.748360 2.253259 0.000000 15 C 4.069613 4.711290 6.267997 5.848806 0.000000 16 C 4.668276 5.015049 5.568205 5.294181 1.497302 17 C 5.011108 4.671926 5.287708 5.573244 2.303704 18 C 4.706812 4.073762 5.844393 6.270527 2.272703 19 O 4.137223 4.141902 6.413091 6.415406 1.409181 20 H 5.120935 5.749781 5.670256 5.099417 2.267899 21 H 5.746141 5.123897 5.090858 5.675663 3.379227 22 O 5.257374 4.090092 6.233738 6.993724 3.403829 23 O 4.086346 5.261766 6.992668 6.237952 1.216733 16 17 18 19 20 16 C 0.000000 17 C 1.348678 0.000000 18 C 2.303706 1.497302 0.000000 19 O 2.356149 2.356149 1.409184 0.000000 20 H 1.090234 2.216492 3.379230 3.382658 0.000000 21 H 2.216490 1.090234 2.267901 3.382660 2.761388 22 O 3.504473 2.506872 1.216732 2.241664 4.564780 23 O 2.506870 3.504472 3.403832 2.241664 2.925511 21 22 23 21 H 0.000000 22 O 2.925517 0.000000 23 O 4.564777 4.446521 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068154 0.5274257 0.4597086 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3416219589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939323169319E-01 A.U. after 11 cycles Convg = 0.4771D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.13D-04 Max=9.05D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.27D-04 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.75D-07 Max=9.16D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.10D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.22D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.25 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 -0.000149173 0.000003695 0.000043831 2 6 -0.000189528 -0.000000582 0.000071783 3 6 -0.000202880 0.000003414 0.000081576 4 6 -0.000145305 -0.000004257 0.000037630 5 6 -0.000104511 0.000002736 0.000004432 6 6 -0.000110918 -0.000002369 0.000009211 7 1 -0.000012964 0.000000253 0.000003855 8 1 -0.000018284 0.000000973 0.000005940 9 1 -0.000023761 -0.000000518 0.000009871 10 1 -0.000011912 -0.000000367 0.000002743 11 1 -0.000007089 -0.000001147 -0.000004608 12 1 -0.000007772 0.000000510 -0.000002514 13 1 -0.000013997 -0.000000535 0.000008421 14 1 -0.000011429 -0.000002125 0.000012173 15 6 0.000120019 -0.000000620 -0.000033762 16 6 0.000171739 0.000001066 -0.000061781 17 6 0.000171477 -0.000000906 -0.000061638 18 6 0.000119639 0.000000674 -0.000033601 19 8 0.000116746 0.000000038 -0.000022122 20 1 0.000017643 -0.000001100 -0.000005215 21 1 0.000017621 0.000001090 -0.000005226 22 8 0.000136937 0.000001852 -0.000030349 23 8 0.000137702 -0.000001775 -0.000030649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202880 RMS 0.000067343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 18.11468 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163335 -1.409455 0.761837 2 6 0 -2.941875 -0.761190 -0.319669 3 6 0 -2.946181 0.760496 -0.316376 4 6 0 -2.162025 1.408529 0.761208 5 6 0 -1.490063 0.723554 1.699549 6 6 0 -1.491868 -0.724678 1.700674 7 1 0 -2.173094 -2.510660 0.752910 8 1 0 -2.542648 -1.125966 -1.306514 9 1 0 -2.558249 1.131504 -1.305345 10 1 0 -2.169312 2.509740 0.750748 11 1 0 -0.920012 1.230594 2.492736 12 1 0 -0.924961 -1.231891 2.495994 13 1 0 -4.003250 -1.129984 -0.253370 14 1 0 -4.008938 1.123220 -0.238570 15 6 0 1.857424 1.136735 -0.491912 16 6 0 1.091826 0.674507 -1.692796 17 6 0 1.091971 -0.674170 -1.692645 18 6 0 1.857714 -1.135971 -0.491690 19 8 0 2.311184 0.000511 0.207291 20 1 0 0.642221 1.380746 -2.391148 21 1 0 0.642489 -1.380656 -2.390827 22 8 0 2.149323 -2.222790 -0.028854 23 8 0 2.148698 2.223722 -0.029256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481900 0.000000 3 C 2.546385 1.521695 0.000000 4 C 2.817984 2.546397 1.481902 0.000000 5 C 2.425351 2.896457 2.487086 1.342091 0.000000 6 C 1.342088 2.487094 2.896421 2.425341 1.448234 7 H 1.101284 2.191368 3.527251 3.919213 3.438430 8 H 2.121867 1.125303 2.168398 3.293025 3.683080 9 H 3.299344 2.168182 1.125254 2.122351 3.215094 10 H 3.919216 3.527269 2.191378 1.101285 2.133556 11 H 3.392892 3.995591 3.495348 2.138328 1.100542 12 H 2.138316 3.495348 3.995542 3.392879 2.185733 13 H 2.119915 1.125577 2.166859 3.295986 3.683151 14 H 3.289606 2.167072 1.125644 2.119443 3.203243 15 C 4.921531 5.163821 4.821513 4.219023 4.022299 16 C 4.578667 4.496381 4.267016 4.141072 4.263398 17 C 4.142721 4.261989 4.501006 4.576847 4.486370 18 C 4.220776 4.817271 5.167661 4.919607 4.412139 19 O 4.724071 5.334089 5.337761 4.722176 4.147181 20 H 5.059414 4.660971 4.191183 4.219232 4.659650 21 H 4.220517 4.185821 4.665451 5.057685 5.070173 22 O 4.459341 5.304823 5.911584 5.691960 4.991338 23 O 5.693806 5.908297 5.308602 4.457770 4.298820 6 7 8 9 10 6 C 0.000000 7 H 2.133555 0.000000 8 H 3.210662 2.509019 0.000000 9 H 3.690356 4.201204 2.257524 0.000000 10 H 3.438423 5.020402 4.194052 2.505659 0.000000 11 H 2.185742 4.312097 4.756114 4.137518 2.496295 12 H 1.100537 2.496282 4.133666 4.764812 4.312087 13 H 3.207740 2.503665 1.800691 2.882535 4.197520 14 H 3.675735 4.190279 2.889524 1.800715 2.507072 15 C 4.414754 5.576571 5.014382 4.489974 4.432150 16 C 4.488745 5.175565 4.074349 3.698921 4.469230 17 C 4.265371 4.473711 3.682890 4.090791 5.171405 18 C 4.024341 4.436914 4.475179 5.030329 5.572415 19 O 4.149614 5.168407 5.207710 5.222891 5.163955 20 H 5.072490 5.740569 4.195644 3.388820 4.364729 21 H 4.661134 4.368925 3.374271 4.211169 5.736803 22 O 4.300451 4.401968 4.984981 5.919625 6.454087 23 O 4.993941 6.457867 5.904281 4.997669 4.397206 11 12 13 14 15 11 H 0.000000 12 H 2.462492 0.000000 13 H 4.756025 4.128589 0.000000 14 H 4.124684 4.747135 2.253260 0.000000 15 C 4.078123 4.720131 6.288276 5.871845 0.000000 16 C 4.677115 5.024713 5.593562 5.322961 1.497303 17 C 5.019324 4.682282 5.314185 5.600377 2.303705 18 C 4.714148 4.083961 5.865810 6.291710 2.272706 19 O 4.144513 4.150857 6.431354 6.434532 1.409180 20 H 5.129858 5.759000 5.696864 5.131588 2.267897 21 H 5.754061 5.134204 5.120005 5.704155 3.379231 22 O 5.263563 4.099752 6.252903 7.011700 3.403827 23 O 4.094354 5.269301 7.010281 6.258705 1.216730 16 17 18 19 20 16 C 0.000000 17 C 1.348677 0.000000 18 C 2.303708 1.497303 0.000000 19 O 2.356148 2.356148 1.409185 0.000000 20 H 1.090236 2.216497 3.379234 3.382657 0.000000 21 H 2.216494 1.090236 2.267898 3.382659 2.761401 22 O 3.504473 2.506874 1.216729 2.241658 4.564784 23 O 2.506873 3.504471 3.403830 2.241657 2.925511 21 22 23 21 H 0.000000 22 O 2.925518 0.000000 23 O 4.564781 4.446512 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069570 0.5234404 0.4566551 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9063010087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.939740030458E-01 A.U. after 11 cycles Convg = 0.5188D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.68D-02 Max=4.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.09D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.89D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.13D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.76D-07 Max=9.19D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.09D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.24D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141451 0.000004543 0.000041186 2 6 -0.000181088 -0.000000180 0.000067863 3 6 -0.000199003 0.000004738 0.000081169 4 6 -0.000136538 -0.000005381 0.000032308 5 6 -0.000093694 0.000003452 -0.000003113 6 6 -0.000102351 -0.000002892 0.000003389 7 1 -0.000012476 0.000000343 0.000003731 8 1 -0.000017272 0.000001251 0.000005661 9 1 -0.000024930 -0.000000869 0.000011801 10 1 -0.000011086 -0.000000505 0.000002174 11 1 -0.000006478 -0.000001560 -0.000006279 12 1 -0.000007219 0.000000550 -0.000003209 13 1 -0.000013221 -0.000000807 0.000007700 14 1 -0.000008858 -0.000003001 0.000012705 15 6 0.000113816 -0.000000553 -0.000030589 16 6 0.000160975 0.000000982 -0.000055877 17 6 0.000160662 -0.000000827 -0.000055701 18 6 0.000113364 0.000000603 -0.000030386 19 8 0.000112184 0.000000047 -0.000020105 20 1 0.000016425 -0.000001013 -0.000004680 21 1 0.000016407 0.000000997 -0.000004694 22 8 0.000130463 0.000001750 -0.000027334 23 8 0.000131368 -0.000001668 -0.000027721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199003 RMS 0.000063857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 18.37346 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.173789 -1.409452 0.764602 2 6 0 -2.955095 -0.761193 -0.314907 3 6 0 -2.960960 0.760482 -0.310456 4 6 0 -2.171832 1.408519 0.763487 5 6 0 -1.496436 0.723554 1.699367 6 6 0 -1.499006 -0.724674 1.701056 7 1 0 -2.184103 -2.510652 0.756083 8 1 0 -2.557275 -1.124857 -1.302735 9 1 0 -2.578741 1.132564 -1.301231 10 1 0 -2.178613 2.509727 0.752647 11 1 0 -0.922932 1.230592 2.490059 12 1 0 -0.929899 -1.231877 2.494803 13 1 0 -4.015975 -1.131081 -0.246967 14 1 0 -4.023658 1.122092 -0.226645 15 6 0 1.865733 1.136739 -0.494027 16 6 0 1.103308 0.674512 -1.696928 17 6 0 1.103427 -0.674164 -1.696763 18 6 0 1.865989 -1.135971 -0.493787 19 8 0 2.317506 0.000513 0.206459 20 1 0 0.655668 1.380758 -2.396536 21 1 0 0.655879 -1.380654 -2.396185 22 8 0 2.156495 -2.222783 -0.030250 23 8 0 2.155922 2.223719 -0.030678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481897 0.000000 3 C 2.546370 1.521693 0.000000 4 C 2.817971 2.546386 1.481901 0.000000 5 C 2.425347 2.896457 2.487084 1.342091 0.000000 6 C 1.342088 2.487094 2.896408 2.425333 1.448231 7 H 1.101281 2.191359 3.527227 3.919197 3.438424 8 H 2.121777 1.125307 2.168429 3.291783 3.681660 9 H 3.300530 2.168131 1.125242 2.122448 3.215939 10 H 3.919200 3.527253 2.191373 1.101282 2.133555 11 H 3.392886 3.995589 3.495347 2.138331 1.100540 12 H 2.138315 3.495344 3.995521 3.392866 2.185725 13 H 2.120003 1.125567 2.166817 3.297188 3.684558 14 H 3.288358 2.167114 1.125661 2.119354 3.202375 15 C 4.938115 5.184073 4.844816 4.237586 4.035577 16 C 4.597978 4.521268 4.295110 4.161604 4.277370 17 C 4.164026 4.288205 4.527615 4.595402 4.499623 18 C 4.240064 4.838936 5.189372 4.935500 4.424213 19 O 4.740386 5.352788 5.357888 4.737818 4.159053 20 H 5.077785 4.686015 4.220956 4.240433 4.673317 21 H 4.242456 4.213618 4.692148 5.075328 5.082686 22 O 4.477126 5.324061 5.930154 5.705329 5.001638 23 O 5.707785 5.925621 5.329336 4.474897 4.310832 6 7 8 9 10 6 C 0.000000 7 H 2.133553 0.000000 8 H 3.209804 2.509665 0.000000 9 H 3.691732 4.202535 2.257524 0.000000 10 H 3.438414 5.020383 4.192635 2.505014 0.000000 11 H 2.185738 4.312091 4.754419 4.138260 2.496302 12 H 1.100533 2.496285 4.132929 4.766460 4.312076 13 H 3.208597 2.503015 1.800692 2.881180 4.198882 14 H 3.674295 4.188860 2.890854 1.800730 2.507735 15 C 4.427722 5.591727 5.033073 4.517184 4.449273 16 C 4.502894 5.193227 4.097924 3.731471 4.487699 17 C 4.280232 4.494107 3.709329 4.120568 5.187346 18 C 4.038527 4.455914 4.496641 5.055081 5.586011 19 O 4.162390 5.183871 5.225669 5.246705 5.177796 20 H 5.085836 5.757289 4.218709 3.423842 4.384641 21 H 4.675599 4.390807 3.403736 4.240042 5.751917 22 O 4.313287 4.420631 5.004426 5.941061 6.465504 23 O 5.005041 6.470633 5.919909 5.022147 4.414023 11 12 13 14 15 11 H 0.000000 12 H 2.462483 0.000000 13 H 4.757702 4.129326 0.000000 14 H 4.123925 4.745397 2.253278 0.000000 15 C 4.085367 4.728531 6.308609 5.895476 0.000000 16 C 4.684627 5.033771 5.618684 5.352368 1.497303 17 C 5.026301 4.691981 5.340315 5.628036 2.303705 18 C 4.720385 4.093636 5.887143 6.313332 2.272710 19 O 4.150707 4.159440 6.449736 6.454137 1.409180 20 H 5.137445 5.767589 5.723131 5.164439 2.267895 21 H 5.760784 5.143791 5.148557 5.733124 3.379234 22 O 5.268835 4.108967 6.272014 7.030011 3.403824 23 O 4.101190 5.276504 7.028071 6.280064 1.216728 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303709 1.497303 0.000000 19 O 2.356148 2.356147 1.409187 0.000000 20 H 1.090238 2.216501 3.379239 3.382657 0.000000 21 H 2.216497 1.090238 2.267897 3.382659 2.761412 22 O 3.504473 2.506878 1.216725 2.241651 4.564789 23 O 2.506876 3.504470 3.403829 2.241649 2.925514 21 22 23 21 H 0.000000 22 O 2.925522 0.000000 23 O 4.564785 4.446503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071894 0.5195223 0.4536325 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.4782409857 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.940135737737E-01 A.U. after 11 cycles Convg = 0.5752D-08 -V/T = 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.51D-01 Max=4.33D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.69D-02 Max=4.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.98D-03 Max=4.23D-02 LinEq1: Iter= 3 NonCon= 72 RMS=7.12D-04 Max=9.14D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.53D-05 Max=1.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.14D-06 Max=4.98D-05 LinEq1: Iter= 7 NonCon= 46 RMS=7.77D-07 Max=9.23D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.05D-07 Max=8.08D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=8.26D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.22D-09 Max=1.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 87.34 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 -0.000134387 0.000005373 0.000039410 2 6 -0.000171627 0.000000698 0.000062935 3 6 -0.000195997 0.000006560 0.000081270 4 6 -0.000128109 -0.000006645 0.000026530 5 6 -0.000083413 0.000004198 -0.000010343 6 6 -0.000095266 -0.000003343 -0.000001375 7 1 -0.000012091 0.000000470 0.000003733 8 1 -0.000015871 0.000001666 0.000005240 9 1 -0.000026715 -0.000001474 0.000014833 10 1 -0.000010233 -0.000000703 0.000001519 11 1 -0.000006058 -0.000002122 -0.000008174 12 1 -0.000006818 0.000000526 -0.000003625 13 1 -0.000012475 -0.000001172 0.000006619 14 1 -0.000005232 -0.000004342 0.000013376 15 6 0.000107918 -0.000000491 -0.000027662 16 6 0.000150561 0.000000889 -0.000050333 17 6 0.000150200 -0.000000746 -0.000050124 18 6 0.000107384 0.000000534 -0.000027400 19 8 0.000107957 0.000000057 -0.000018299 20 1 0.000015240 -0.000000920 -0.000004192 21 1 0.000015228 0.000000895 -0.000004209 22 8 0.000124372 0.000001629 -0.000024615 23 8 0.000125435 -0.000001538 -0.000025117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195997 RMS 0.000060605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 18.63223 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001490 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04251 -18.63223 2 -0.04247 -18.37346 3 -0.04243 -18.11468 4 -0.04238 -17.85589 5 -0.04234 -17.59711 6 -0.04229 -17.33833 7 -0.04224 -17.07954 8 -0.04218 -16.82076 9 -0.04212 -16.56198 10 -0.04206 -16.30319 11 -0.04200 -16.04441 12 -0.04193 -15.78563 13 -0.04186 -15.52684 14 -0.04178 -15.26805 15 -0.04170 -15.00926 16 -0.04161 -14.75047 17 -0.04152 -14.49168 18 -0.04142 -14.23289 19 -0.04131 -13.97409 20 -0.04120 -13.71529 21 -0.04108 -13.45649 22 -0.04095 -13.19769 23 -0.04081 -12.93889 24 -0.04066 -12.68009 25 -0.04050 -12.42129 26 -0.04034 -12.16249 27 -0.04016 -11.90369 28 -0.03997 -11.64488 29 -0.03977 -11.38608 30 -0.03956 -11.12728 31 -0.03934 -10.86847 32 -0.03910 -10.60967 33 -0.03885 -10.35087 34 -0.03859 -10.09207 35 -0.03831 -9.83326 36 -0.03802 -9.57446 37 -0.03771 -9.31566 38 -0.03739 -9.05686 39 -0.03705 -8.79806 40 -0.03670 -8.53927 41 -0.03633 -8.28047 42 -0.03595 -8.02167 43 -0.03554 -7.76288 44 -0.03512 -7.50408 45 -0.03469 -7.24529 46 -0.03423 -6.98650 47 -0.03375 -6.72772 48 -0.03324 -6.46893 49 -0.03272 -6.21015 50 -0.03216 -5.95137 51 -0.03158 -5.69259 52 -0.03097 -5.43381 53 -0.03032 -5.17503 54 -0.02963 -4.91625 55 -0.02890 -4.65748 56 -0.02812 -4.39870 57 -0.02728 -4.13993 58 -0.02637 -3.88115 59 -0.02538 -3.62238 60 -0.02429 -3.36360 61 -0.02310 -3.10483 62 -0.02178 -2.84605 63 -0.02031 -2.58727 64 -0.01867 -2.32850 65 -0.01685 -2.06973 66 -0.01484 -1.81098 67 -0.01261 -1.55224 68 -0.01019 -1.29354 69 -0.00762 -1.03484 70 -0.00502 -0.77616 71 -0.00260 -0.51747 72 -0.00075 -0.25878 73 0.00000 0.00000 74 -0.00087 0.25883 75 -0.00357 0.51758 76 -0.00793 0.77633 77 -0.01360 1.03509 78 -0.02026 1.29384 79 -0.02766 1.55260 80 -0.03565 1.81137 81 -0.04408 2.07014 82 -0.05282 2.32892 83 -0.06170 2.58770 84 -0.07052 2.84649 85 -0.07903 3.10527 86 -0.08692 3.36403 87 -0.09383 3.62276 88 -0.09940 3.88136 89 -0.10334 4.13942 90 -0.10565 4.39536 91 -0.10678 4.64770 92 -0.10738 4.90100 93 -0.10779 5.15781 94 -0.10811 5.41598 95 -0.10835 5.67467 96 -0.10852 5.93344 97 -0.10863 6.19215 98 -0.10865 6.32122 99 -0.10866 6.38582 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 102 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.173789 -1.409452 0.764602 2 6 0 -2.955095 -0.761193 -0.314907 3 6 0 -2.960960 0.760482 -0.310456 4 6 0 -2.171832 1.408519 0.763487 5 6 0 -1.496436 0.723554 1.699367 6 6 0 -1.499006 -0.724674 1.701056 7 1 0 -2.184103 -2.510652 0.756083 8 1 0 -2.557275 -1.124857 -1.302735 9 1 0 -2.578741 1.132564 -1.301231 10 1 0 -2.178613 2.509727 0.752647 11 1 0 -0.922932 1.230592 2.490059 12 1 0 -0.929899 -1.231877 2.494803 13 1 0 -4.015975 -1.131081 -0.246967 14 1 0 -4.023658 1.122092 -0.226645 15 6 0 1.865733 1.136739 -0.494027 16 6 0 1.103308 0.674512 -1.696928 17 6 0 1.103427 -0.674164 -1.696763 18 6 0 1.865989 -1.135971 -0.493787 19 8 0 2.317506 0.000513 0.206459 20 1 0 0.655668 1.380758 -2.396536 21 1 0 0.655879 -1.380654 -2.396185 22 8 0 2.156495 -2.222783 -0.030250 23 8 0 2.155922 2.223719 -0.030678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481897 0.000000 3 C 2.546370 1.521693 0.000000 4 C 2.817971 2.546386 1.481901 0.000000 5 C 2.425347 2.896457 2.487084 1.342091 0.000000 6 C 1.342088 2.487094 2.896408 2.425333 1.448231 7 H 1.101281 2.191359 3.527227 3.919197 3.438424 8 H 2.121777 1.125307 2.168429 3.291783 3.681660 9 H 3.300530 2.168131 1.125242 2.122448 3.215939 10 H 3.919200 3.527253 2.191373 1.101282 2.133555 11 H 3.392886 3.995589 3.495347 2.138331 1.100540 12 H 2.138315 3.495344 3.995521 3.392866 2.185725 13 H 2.120003 1.125567 2.166817 3.297188 3.684558 14 H 3.288358 2.167114 1.125661 2.119354 3.202375 15 C 4.938115 5.184073 4.844816 4.237586 4.035577 16 C 4.597978 4.521268 4.295110 4.161604 4.277370 17 C 4.164026 4.288205 4.527615 4.595402 4.499623 18 C 4.240064 4.838936 5.189372 4.935500 4.424213 19 O 4.740386 5.352788 5.357888 4.737818 4.159053 20 H 5.077785 4.686015 4.220956 4.240433 4.673317 21 H 4.242456 4.213618 4.692148 5.075328 5.082686 22 O 4.477126 5.324061 5.930154 5.705329 5.001638 23 O 5.707785 5.925621 5.329336 4.474897 4.310832 6 7 8 9 10 6 C 0.000000 7 H 2.133553 0.000000 8 H 3.209804 2.509665 0.000000 9 H 3.691732 4.202535 2.257524 0.000000 10 H 3.438414 5.020383 4.192635 2.505014 0.000000 11 H 2.185738 4.312091 4.754419 4.138260 2.496302 12 H 1.100533 2.496285 4.132929 4.766460 4.312076 13 H 3.208597 2.503015 1.800692 2.881180 4.198882 14 H 3.674295 4.188860 2.890854 1.800730 2.507735 15 C 4.427722 5.591727 5.033073 4.517184 4.449273 16 C 4.502894 5.193227 4.097924 3.731471 4.487699 17 C 4.280232 4.494107 3.709329 4.120568 5.187346 18 C 4.038527 4.455914 4.496641 5.055081 5.586011 19 O 4.162390 5.183871 5.225669 5.246705 5.177796 20 H 5.085836 5.757289 4.218709 3.423842 4.384641 21 H 4.675599 4.390807 3.403736 4.240042 5.751917 22 O 4.313287 4.420631 5.004426 5.941061 6.465504 23 O 5.005041 6.470633 5.919909 5.022147 4.414023 11 12 13 14 15 11 H 0.000000 12 H 2.462483 0.000000 13 H 4.757702 4.129326 0.000000 14 H 4.123925 4.745397 2.253278 0.000000 15 C 4.085367 4.728531 6.308609 5.895476 0.000000 16 C 4.684627 5.033771 5.618684 5.352368 1.497303 17 C 5.026301 4.691981 5.340315 5.628036 2.303705 18 C 4.720385 4.093636 5.887143 6.313332 2.272710 19 O 4.150707 4.159440 6.449736 6.454137 1.409180 20 H 5.137445 5.767589 5.723131 5.164439 2.267895 21 H 5.760784 5.143791 5.148557 5.733124 3.379234 22 O 5.268835 4.108967 6.272014 7.030011 3.403824 23 O 4.101190 5.276504 7.028071 6.280064 1.216728 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303709 1.497303 0.000000 19 O 2.356148 2.356147 1.409187 0.000000 20 H 1.090238 2.216501 3.379239 3.382657 0.000000 21 H 2.216497 1.090238 2.267897 3.382659 2.761412 22 O 3.504473 2.506878 1.216725 2.241651 4.564789 23 O 2.506876 3.504470 3.403829 2.241649 2.925514 21 22 23 21 H 0.000000 22 O 2.925522 0.000000 23 O 4.564785 4.446503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071894 0.5195223 0.4536325 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55738 -1.46036 -1.42522 -1.39063 -1.27743 Alpha occ. eigenvalues -- -1.16637 -1.16562 -0.98707 -0.88621 -0.84714 Alpha occ. eigenvalues -- -0.83778 -0.83753 -0.69078 -0.65199 -0.65030 Alpha occ. eigenvalues -- -0.64384 -0.61379 -0.60942 -0.58372 -0.57033 Alpha occ. eigenvalues -- -0.56552 -0.56028 -0.55770 -0.51893 -0.49741 Alpha occ. eigenvalues -- -0.47304 -0.46661 -0.44836 -0.43970 -0.43750 Alpha occ. eigenvalues -- -0.43688 -0.42699 -0.42554 -0.32799 Alpha virt. eigenvalues -- -0.05517 0.00990 0.03890 0.03921 0.04840 Alpha virt. eigenvalues -- 0.06701 0.07652 0.08527 0.12319 0.12917 Alpha virt. eigenvalues -- 0.13398 0.13510 0.13712 0.13714 0.15105 Alpha virt. eigenvalues -- 0.15618 0.15639 0.16596 0.16898 0.17223 Alpha virt. eigenvalues -- 0.18067 0.18547 0.18679 0.20785 0.20879 Alpha virt. eigenvalues -- 0.21169 0.21417 0.21999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162524 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128015 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162527 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138345 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 0.874416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.922131 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.921927 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874421 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864712 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864734 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 0.909840 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909769 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684092 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150901 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150935 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684089 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 6.251912 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810981 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810989 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228074 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228100 Mulliken atomic charges: 1 1 C -0.162524 2 C -0.128015 3 C -0.128129 4 C -0.162527 5 C -0.138436 6 C -0.138345 7 H 0.125584 8 H 0.077869 9 H 0.078073 10 H 0.125579 11 H 0.135288 12 H 0.135266 13 H 0.090160 14 H 0.090231 15 C 0.315908 16 C -0.150901 17 C -0.150935 18 C 0.315911 19 O -0.251912 20 H 0.189019 21 H 0.189011 22 O -0.228074 23 O -0.228100 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036940 2 C 0.040014 3 C 0.040175 4 C -0.036948 5 C -0.003148 6 C -0.003078 15 C 0.315908 16 C 0.038118 17 C 0.038076 18 C 0.315911 19 O -0.251912 22 O -0.228074 23 O -0.228100 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.115208 2 C -0.040556 3 C -0.040915 4 C -0.115091 5 C -0.118158 6 C -0.117919 7 H 0.104842 8 H 0.019568 9 H 0.020078 10 H 0.104826 11 H 0.119938 12 H 0.119919 13 H 0.036831 14 H 0.036802 15 C 1.096008 16 C -0.218170 17 C -0.218266 18 C 1.096044 19 O -0.827795 20 H 0.195839 21 H 0.195865 22 O -0.667229 23 O -0.667241 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010366 2 C 0.015843 3 C 0.015965 4 C -0.010265 5 C 0.001781 6 C 0.002000 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 1.096008 16 C -0.022332 17 C -0.022401 18 C 1.096044 19 O -0.827795 20 H 0.000000 21 H 0.000000 22 O -0.667229 23 O -0.667241 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7396 Y= -0.0005 Z= -3.9803 Tot= 4.8320 N-N= 4.324782409857D+02 E-N=-7.678569172905D+02 KE=-4.641683813993D+01 Exact polarizability: 53.607 -0.003 132.862 30.972 -0.009 75.544 Approx polarizability: 39.319 0.004 113.862 25.781 -0.011 59.249 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134387 0.000005373 0.000039410 2 6 -0.000171627 0.000000698 0.000062935 3 6 -0.000195997 0.000006560 0.000081270 4 6 -0.000128109 -0.000006645 0.000026530 5 6 -0.000083413 0.000004198 -0.000010343 6 6 -0.000095266 -0.000003343 -0.000001375 7 1 -0.000012091 0.000000470 0.000003733 8 1 -0.000015871 0.000001666 0.000005240 9 1 -0.000026715 -0.000001474 0.000014833 10 1 -0.000010233 -0.000000703 0.000001519 11 1 -0.000006058 -0.000002122 -0.000008174 12 1 -0.000006818 0.000000526 -0.000003625 13 1 -0.000012475 -0.000001172 0.000006619 14 1 -0.000005232 -0.000004342 0.000013376 15 6 0.000107918 -0.000000491 -0.000027662 16 6 0.000150561 0.000000889 -0.000050333 17 6 0.000150200 -0.000000746 -0.000050124 18 6 0.000107384 0.000000534 -0.000027400 19 8 0.000107957 0.000000057 -0.000018299 20 1 0.000015240 -0.000000920 -0.000004192 21 1 0.000015228 0.000000895 -0.000004209 22 8 0.000124372 0.000001629 -0.000024615 23 8 0.000125435 -0.000001538 -0.000025117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195997 RMS 0.000060605 This type of calculation cannot be archived. This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 7 minutes 34.8 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 3 13:09:26 2012.