Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040709/Gau-55728.inp" -scrdir="/home/scan-user-1/run/10040709/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 55729. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.478826.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,stepsize=20) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,39=20,42=200,44=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=3900000,71=2,75=-5,140=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=1,13=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=10,26=1,39=20,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,39=20,42=200,44=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; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26235 0.83333 0. C 1.45982 0.17922 1.09779 C 1.46046 2.88891 1.09647 C -0.26231 2.23412 -0.00056 H -0.00208 0.11689 -0.75579 H -0.0021 2.95004 -0.75685 H 1.30128 3.96276 1.00306 H 1.30027 -0.89468 1.00558 C 1.06909 2.30532 2.43013 H 1.78755 2.67746 3.19019 H 0.07761 2.69543 2.73634 C 1.06893 0.76436 2.43094 H 1.78761 0.3929 3.19114 H 0.07751 0.37478 2.73799 O -1.33103 2.6991 0.79722 O -1.33137 0.36902 0.7978 C -1.99553 1.5343 1.35493 H -3.03728 1.53436 1.00738 H -1.85325 1.53456 2.44323 C 2.38941 2.23665 0.29315 H 2.98412 2.7812 -0.43332 C 2.38912 0.83028 0.29386 H 2.98363 0.28473 -0.43204 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 = 200 Step size = 0.200 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 = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262346 0.833333 0.000000 2 6 0 1.459819 0.179220 1.097794 3 6 0 1.460464 2.888914 1.096467 4 6 0 -0.262314 2.234117 -0.000556 5 1 0 -0.002082 0.116893 -0.755789 6 1 0 -0.002096 2.950035 -0.756845 7 1 0 1.301283 3.962756 1.003062 8 1 0 1.300274 -0.894677 1.005575 9 6 0 1.069093 2.305316 2.430128 10 1 0 1.787550 2.677455 3.190191 11 1 0 0.077608 2.695425 2.736342 12 6 0 1.068929 0.764358 2.430937 13 1 0 1.787605 0.392902 3.191140 14 1 0 0.077509 0.374778 2.737985 15 8 0 -1.331030 2.699099 0.797223 16 8 0 -1.331370 0.369021 0.797799 17 6 0 -1.995533 1.534297 1.354930 18 1 0 -3.037284 1.534356 1.007378 19 1 0 -1.853254 1.534559 2.443234 20 6 0 2.389406 2.236647 0.293148 21 1 0 2.984122 2.781201 -0.433324 22 6 0 2.389122 0.830275 0.293858 23 1 0 2.983633 0.284733 -0.432036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144497 0.000000 3 C 2.897538 2.709694 0.000000 4 C 1.400784 2.897364 2.144804 0.000000 5 H 1.073425 2.361527 3.640603 2.262904 0.000000 6 H 2.262956 3.640645 2.361691 1.073417 2.833142 7 H 3.639280 3.788041 1.089587 2.537770 4.425266 8 H 2.537515 1.089593 3.788071 3.639139 2.412842 9 C 3.137672 2.539304 1.507451 2.772353 4.010820 10 H 4.216655 3.275166 2.129643 3.818292 5.032894 11 H 3.327240 3.305546 2.153815 2.796241 4.341677 12 C 2.772455 1.507465 2.539261 3.137604 3.423667 13 H 3.818331 2.129601 3.274867 4.216535 4.342512 14 H 2.796844 2.153892 3.305756 3.327496 3.504183 15 O 2.293193 3.772131 2.813897 1.412379 3.293287 16 O 1.412403 2.813673 3.772718 2.293215 2.060148 17 C 2.308922 3.720458 3.720982 2.308926 3.230792 18 H 3.034226 4.697713 4.698138 3.034148 3.785553 19 H 2.998683 3.824082 3.824760 2.998763 3.958581 20 C 3.014468 2.396788 1.390578 2.667937 3.363457 21 H 3.810710 3.382030 2.161804 3.320532 4.014964 22 C 2.667704 1.390608 2.396786 3.014559 2.707126 23 H 3.320240 2.161833 3.382030 3.810833 3.007903 6 7 8 9 10 6 H 0.000000 7 H 2.412814 0.000000 8 H 4.425393 4.857434 0.000000 9 C 3.423435 2.199440 3.510378 0.000000 10 H 4.342376 2.583019 4.215461 1.110119 0.000000 11 H 3.503360 2.471390 4.168849 1.108600 1.769238 12 C 4.010765 3.510351 2.199449 1.540958 2.180097 13 H 5.032747 4.215217 2.583030 2.180075 2.284553 14 H 4.341903 4.169073 2.471420 2.192029 2.903627 15 O 2.060136 2.927161 4.458968 2.929511 3.930942 16 O 3.293254 4.459588 2.926714 3.489407 4.558516 17 C 3.230743 4.109771 4.109052 3.338031 4.357374 18 H 3.785366 4.971952 4.971379 4.413721 5.417598 19 H 3.958644 4.233360 4.232350 3.022309 3.888394 20 C 2.707525 2.160426 3.391010 2.512892 2.991555 21 H 3.008433 2.508231 4.291603 3.477522 3.817382 22 C 3.363820 3.390988 2.160461 2.912365 3.487507 23 H 4.015459 4.291580 2.508272 3.992518 4.502917 11 12 13 14 15 11 H 0.000000 12 C 2.192033 0.000000 13 H 2.903884 1.110128 0.000000 14 H 2.320648 1.108587 1.769211 0.000000 15 O 2.396760 3.488846 4.557989 3.339612 0.000000 16 O 3.339959 2.929994 3.931495 2.397769 2.330078 17 C 2.748533 3.337892 4.357360 2.748605 1.452365 18 H 3.746992 4.413661 5.417683 3.747207 2.076558 19 H 2.271949 3.022005 3.888264 2.271523 2.082840 20 C 3.394714 2.912291 3.487107 3.845602 3.782803 21 H 4.301391 3.992444 4.502484 4.929145 4.487931 22 C 3.845466 2.512839 2.991214 3.394818 4.193496 23 H 4.929000 3.477463 3.817013 4.301476 5.094758 16 17 18 19 20 16 O 0.000000 17 C 1.452369 0.000000 18 H 2.076553 1.098197 0.000000 19 H 2.082858 1.097565 1.861078 0.000000 20 C 4.193671 4.566001 5.518360 4.807906 0.000000 21 H 5.094875 5.435953 6.315661 5.764452 1.085351 22 C 3.782694 4.565821 5.518217 4.807659 1.406372 23 H 4.487633 5.435692 6.315450 5.764089 2.165402 21 22 23 21 H 0.000000 22 C 2.165394 0.000000 23 H 2.496468 1.085349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999834 1.0978541 1.0232308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3666742546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300254895E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59960 -0.57202 Alpha occ. eigenvalues -- -0.57094 -0.55799 -0.52433 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49230 -0.48978 -0.47428 -0.46323 -0.43304 Alpha occ. eigenvalues -- -0.42409 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15054 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21394 0.21796 Alpha virt. eigenvalues -- 0.22342 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080747 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080759 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993163 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823246 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823237 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870176 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862206 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857421 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258251 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862204 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425835 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791314 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871878 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876197 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201387 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857867 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.201407 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857867 Mulliken charges: 1 1 C 0.006905 2 C -0.080747 3 C -0.080759 4 C 0.006837 5 H 0.176754 6 H 0.176763 7 H 0.129817 8 H 0.129824 9 C -0.258260 10 H 0.137794 11 H 0.142579 12 C -0.258251 13 H 0.137796 14 H 0.142543 15 O -0.425835 16 O -0.425844 17 C 0.208686 18 H 0.128122 19 H 0.123803 20 C -0.201387 21 H 0.142133 22 C -0.201407 23 H 0.142133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183659 2 C 0.049077 3 C 0.049057 4 C 0.183600 9 C 0.022113 12 C 0.022089 15 O -0.425835 16 O -0.425844 17 C 0.460611 20 C -0.059254 22 C -0.059273 APT charges: 1 1 C 0.006905 2 C -0.080747 3 C -0.080759 4 C 0.006837 5 H 0.176754 6 H 0.176763 7 H 0.129817 8 H 0.129824 9 C -0.258260 10 H 0.137794 11 H 0.142579 12 C -0.258251 13 H 0.137796 14 H 0.142543 15 O -0.425835 16 O -0.425844 17 C 0.208686 18 H 0.128122 19 H 0.123803 20 C -0.201387 21 H 0.142133 22 C -0.201407 23 H 0.142133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183659 2 C 0.049077 3 C 0.049057 4 C 0.183600 9 C 0.022113 12 C 0.022089 15 O -0.425835 16 O -0.425844 17 C 0.460611 20 C -0.059254 22 C -0.059273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0691 Y= 0.0003 Z= 0.2337 Tot= 0.2437 N-N= 3.833666742546D+02 E-N=-6.904672831418D+02 KE=-3.754912455468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.478 -0.007 83.842 -10.187 -0.013 46.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061819 0.000014070 -0.000026349 2 6 0.000063966 -0.000013288 0.000042096 3 6 0.000050092 0.000022333 0.000043268 4 6 -0.000053365 -0.000018895 -0.000019791 5 1 0.000003193 -0.000005788 0.000006926 6 1 0.000012466 0.000002320 0.000011805 7 1 -0.000002531 -0.000004753 -0.000001538 8 1 -0.000004719 0.000007661 -0.000003565 9 6 -0.000005405 0.000001922 -0.000026717 10 1 0.000001163 -0.000000103 -0.000003434 11 1 -0.000000222 0.000000664 0.000009765 12 6 -0.000002942 -0.000004840 -0.000018590 13 1 0.000000651 -0.000000499 -0.000002160 14 1 -0.000002176 -0.000000431 0.000001319 15 8 -0.000011330 0.000006977 -0.000017688 16 8 0.000003081 0.000004900 -0.000009549 17 6 -0.000004350 -0.000005239 0.000012029 18 1 -0.000000912 -0.000001010 0.000001647 19 1 0.000002651 0.000000368 -0.000001863 20 6 0.000012619 0.000022317 0.000001641 21 1 -0.000002256 0.000000624 -0.000002760 22 6 0.000005317 -0.000028900 0.000006181 23 1 -0.000003171 -0.000000409 -0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063966 RMS 0.000018418 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 0.2000 bohr. Integration on MW PES will use step size of 0.5156 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 -0.581343 -0.715089 -0.956639 2 6 0 1.080144 -1.347341 0.108186 3 6 0 1.080796 1.347344 0.106874 4 6 0 -0.581317 0.714413 -0.957220 5 1 0 -0.380401 -1.403673 -1.761706 6 1 0 -0.380432 1.402447 -1.762758 7 1 0 0.954000 2.426906 0.023924 8 1 0 0.953005 -2.426965 0.026443 9 6 0 0.723655 0.771489 1.455191 10 1 0 1.445629 1.145022 2.209211 11 1 0 -0.267389 1.160353 1.767224 12 6 0 0.723491 -0.769947 1.455998 13 1 0 1.445684 -1.142806 2.210153 14 1 0 -0.267483 -1.158277 1.768863 15 8 0 -1.676995 1.164340 -0.180613 16 8 0 -1.677338 -1.164352 -0.180038 17 6 0 -2.339899 0.000230 0.377119 18 1 0 -3.381724 0.000292 0.029465 19 1 0 -2.198972 0.000492 1.465749 20 6 0 2.047317 0.691195 -0.688752 21 1 0 2.653482 1.252458 -1.393332 22 6 0 2.047039 -0.692412 -0.688055 23 1 0 2.652993 -1.254646 -1.392036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.072229 0.000000 3 C 2.854364 2.694685 0.000000 4 C 1.429502 2.854185 2.072563 0.000000 5 H 1.078266 2.373364 3.632462 2.274611 0.000000 6 H 2.274677 3.632498 2.373552 1.078256 2.806121 7 H 3.631930 3.777294 1.090144 2.500495 4.431979 8 H 2.500239 1.090153 3.777328 3.631803 2.454093 9 C 3.119272 2.535932 1.509012 2.743344 4.037164 10 H 4.194191 3.280207 2.143329 3.784207 5.059487 11 H 3.321939 3.294963 2.146935 2.778491 4.363525 12 C 2.743432 1.509033 2.535887 3.119210 3.460318 13 H 3.784224 2.143297 3.279904 4.194073 4.379303 14 H 2.779080 2.147020 3.295179 3.322197 3.540888 15 O 2.309745 3.740823 2.778768 1.416356 3.282636 16 O 1.416386 2.778536 3.741422 2.309769 2.059367 17 C 2.320153 3.685778 3.686313 2.320157 3.222599 18 H 3.053899 4.661606 4.662041 3.053817 3.766610 19 H 2.999457 3.796344 3.797029 2.999545 3.961735 20 C 2.993201 2.392940 1.413405 2.642410 3.381349 21 H 3.811304 3.389528 2.175537 3.308113 4.049096 22 C 2.642167 1.413441 2.392935 2.993303 2.747924 23 H 3.307812 2.175571 3.389526 3.811432 3.059467 6 7 8 9 10 6 H 0.000000 7 H 2.454070 0.000000 8 H 4.432121 4.853872 0.000000 9 C 3.460103 2.200452 3.510560 0.000000 10 H 4.379190 2.580775 4.215003 1.108746 0.000000 11 H 3.540079 2.476901 4.169956 1.109391 1.769186 12 C 4.037119 3.510533 2.200457 1.541437 2.180808 13 H 5.059351 4.214759 2.580772 2.180784 2.287828 14 H 4.363761 4.170177 2.476931 2.191973 2.904109 15 O 2.059358 2.925413 4.456146 2.931434 3.932227 16 O 3.282594 4.456756 2.924984 3.490877 4.560114 17 C 3.222545 4.106492 4.105784 3.338030 4.358593 18 H 3.766412 4.968600 4.968044 4.413794 5.418951 19 H 3.961795 4.231734 4.230734 3.022631 3.891760 20 C 2.748333 2.171622 3.381116 2.520917 2.994358 21 H 3.060001 2.505231 4.294827 3.474139 3.801153 22 C 3.381721 3.381094 2.171656 2.913392 3.483103 23 H 4.049598 4.294805 2.505269 3.991775 4.492785 11 12 13 14 15 11 H 0.000000 12 C 2.191978 0.000000 13 H 2.904367 1.108754 0.000000 14 H 2.318631 1.109376 1.769158 0.000000 15 O 2.404386 3.490314 4.559584 3.343909 0.000000 16 O 3.344255 2.931919 3.932778 2.405399 2.328692 17 C 2.752013 3.337890 4.358576 2.752089 1.451089 18 H 3.750284 4.413735 5.419035 3.750504 2.074907 19 H 2.273143 3.022327 3.891630 2.272723 2.082668 20 C 3.407315 2.913315 3.482696 3.849509 3.788479 21 H 4.304542 3.991700 4.492345 4.933879 4.497942 22 C 3.849378 2.520863 2.994009 3.407417 4.192070 23 H 4.933738 3.474076 3.800772 4.304620 5.105666 16 17 18 19 20 16 O 0.000000 17 C 1.451090 0.000000 18 H 2.074902 1.098300 0.000000 19 H 2.082686 1.097714 1.860595 0.000000 20 C 4.192243 4.567404 5.519753 4.811436 0.000000 21 H 5.105787 5.443935 6.325819 5.769582 1.085764 22 C 3.788376 4.567228 5.519614 4.811195 1.383607 23 H 4.497650 5.443674 6.325609 5.769217 2.155864 21 22 23 21 H 0.000000 22 C 2.155855 0.000000 23 H 2.507105 1.085761 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9073463 1.1040852 1.0285329 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6765415746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.654774 -2.898966 -1.845829 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105966865482E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.32D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.29D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.32D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.97D-08 Max=9.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.42D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.10D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023625712 -0.016055092 0.015948323 2 6 -0.030238691 0.005117938 -0.010342579 3 6 -0.030248728 -0.005106814 -0.010330001 4 6 0.023632432 0.016056154 0.015931196 5 1 -0.002471401 0.001997885 -0.001131182 6 1 -0.002463964 -0.002002456 -0.001125620 7 1 0.000218491 -0.000208943 -0.000013109 8 1 0.000217288 0.000211883 -0.000014840 9 6 0.001180745 0.000242734 0.001434155 10 1 0.000244049 0.000109687 -0.000265836 11 1 0.000143895 -0.000097362 0.000438409 12 6 0.001183052 -0.000245061 0.001440047 13 1 0.000243577 -0.000110804 -0.000265109 14 1 0.000142172 0.000097860 0.000429725 15 8 0.000159483 -0.000920941 -0.001280582 16 8 0.000171261 0.000933060 -0.001274521 17 6 0.001609231 -0.000006031 -0.000916281 18 1 0.000172637 -0.000000883 -0.000123693 19 1 0.000015028 0.000000293 -0.000051371 20 6 0.005093269 -0.009037965 -0.005696507 21 1 0.001140928 0.000329200 0.001455138 22 6 0.005089694 0.009023599 -0.005701453 23 1 0.001139842 -0.000327941 0.001455692 ------------------------------------------------------------------- Cartesian Forces: Max 0.030248728 RMS 0.008131042 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000089810 at pt 32 Maximum DWI gradient std dev = 0.055846655 at pt 1 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 -0.581625 -0.716004 -0.957046 2 6 0 1.079977 -1.347832 0.108633 3 6 0 1.080621 1.347840 0.107320 4 6 0 -0.581592 0.715325 -0.957622 5 1 0 -0.380652 -1.402326 -1.760870 6 1 0 -0.380621 1.401089 -1.761899 7 1 0 0.955242 2.427223 0.024716 8 1 0 0.954231 -2.427269 0.027221 9 6 0 0.723807 0.771504 1.455205 10 1 0 1.445222 1.144921 2.209737 11 1 0 -0.267414 1.160277 1.766730 12 6 0 0.723644 -0.769963 1.456015 13 1 0 1.445267 -1.142709 2.210690 14 1 0 -0.267526 -1.158201 1.768316 15 8 0 -1.677129 1.164335 -0.180562 16 8 0 -1.677465 -1.164342 -0.179982 17 6 0 -2.339974 0.000227 0.377175 18 1 0 -3.381728 0.000284 0.029388 19 1 0 -2.199101 0.000494 1.465810 20 6 0 2.047765 0.691160 -0.689074 21 1 0 2.653732 1.252528 -1.393014 22 6 0 2.047484 -0.692380 -0.688375 23 1 0 2.653236 -1.254717 -1.391721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.072631 0.000000 3 C 2.855764 2.695673 0.000000 4 C 1.431329 2.855578 2.072952 0.000000 5 H 1.075900 2.373067 3.631648 2.273770 0.000000 6 H 2.273824 3.631639 2.373192 1.075883 2.803416 7 H 3.633964 3.778047 1.089776 2.501488 4.431521 8 H 2.501213 1.089782 3.778074 3.633809 2.455543 9 C 3.120222 2.536079 1.508733 2.743894 4.035902 10 H 4.195196 3.280528 2.143425 3.784798 5.058459 11 H 3.322366 3.294748 2.146164 2.778270 4.361619 12 C 2.743994 1.508756 2.536041 3.120154 3.459436 13 H 3.784828 2.143399 3.280239 4.195074 4.378889 14 H 2.778812 2.146223 3.294943 3.322570 3.539428 15 O 2.310570 3.741156 2.778801 1.416204 3.281155 16 O 1.416228 2.778571 3.741743 2.310586 2.058535 17 C 2.320544 3.685844 3.686375 2.320551 3.221387 18 H 3.053965 4.661600 4.662032 3.053889 3.765475 19 H 2.999971 3.796349 3.797027 3.000056 3.960571 20 C 2.994263 2.393833 1.414510 2.643146 3.380627 21 H 3.812181 3.390210 2.175951 3.308395 4.048587 22 C 2.642907 1.414535 2.393836 2.994356 2.747747 23 H 3.308094 2.175977 3.390213 3.812299 3.059827 6 7 8 9 10 6 H 0.000000 7 H 2.455499 0.000000 8 H 4.431603 4.854493 0.000000 9 C 3.459175 2.200288 3.510610 0.000000 10 H 4.378723 2.580445 4.214854 1.108693 0.000000 11 H 3.538648 2.476823 4.169988 1.109374 1.769072 12 C 4.035819 3.510592 2.200292 1.541467 2.180723 13 H 5.058284 4.214620 2.580455 2.180705 2.287630 14 H 4.361786 4.170200 2.476820 2.191926 2.903916 15 O 2.058547 2.926842 4.457225 2.931645 3.932300 16 O 3.281113 4.457846 2.926388 3.491052 4.560113 17 C 3.221353 4.107674 4.106945 3.338229 4.358477 18 H 3.765317 4.969846 4.969262 4.413972 5.418816 19 H 3.960636 4.232687 4.231676 3.022905 3.891559 20 C 2.748092 2.171869 3.381345 2.521359 2.995340 21 H 3.060301 2.504942 4.294913 3.473953 3.801564 22 C 3.380941 3.381333 2.171893 2.913763 3.483884 23 H 4.049028 4.294899 2.504973 3.991648 4.493112 11 12 13 14 15 11 H 0.000000 12 C 2.191932 0.000000 13 H 2.904156 1.108699 0.000000 14 H 2.318478 1.109359 1.769066 0.000000 15 O 2.404008 3.490502 4.559594 3.343543 0.000000 16 O 3.343918 2.932123 3.932841 2.404960 2.328677 17 C 2.751742 3.338090 4.358455 2.751776 1.451062 18 H 3.750052 4.413913 5.418892 3.750228 2.074790 19 H 2.273117 3.022604 3.891423 2.272678 2.082671 20 C 3.407506 2.913689 3.483491 3.849607 3.789105 21 H 4.304136 3.991576 4.492687 4.933495 4.498242 22 C 3.849498 2.521305 2.995003 3.407579 4.192613 23 H 4.933377 3.473890 3.801197 4.304184 5.105956 16 17 18 19 20 16 O 0.000000 17 C 1.451056 0.000000 18 H 2.074778 1.098275 0.000000 19 H 2.082686 1.097712 1.860622 0.000000 20 C 4.192780 4.567990 5.520226 4.812111 0.000000 21 H 5.106073 5.444165 6.325988 5.769787 1.085294 22 C 3.788992 4.567810 5.520083 4.811867 1.383540 23 H 4.497939 5.443898 6.325771 5.769420 2.155631 21 22 23 21 H 0.000000 22 C 2.155626 0.000000 23 H 2.507246 1.085290 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9067489 1.1038483 1.0282619 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6547098479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 0.000000 0.000044 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106132796108E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.023755314 -0.014305291 0.017019822 2 6 -0.029897221 0.005741024 -0.011008933 3 6 -0.029901537 -0.005735633 -0.010998709 4 6 0.023760806 0.014307895 0.017005951 5 1 -0.002333160 0.001278731 -0.001957835 6 1 -0.002329312 -0.001280869 -0.001955838 7 1 0.000154100 -0.000077226 -0.000040414 8 1 0.000153736 0.000077725 -0.000041202 9 6 0.001123654 0.000214655 0.001488817 10 1 0.000275335 0.000123687 -0.000263989 11 1 0.000102487 -0.000102837 0.000493594 12 6 0.001123773 -0.000216279 0.001488748 13 1 0.000273709 -0.000124900 -0.000263227 14 1 0.000101078 0.000103266 0.000488801 15 8 0.000131252 -0.000859061 -0.001299933 16 8 0.000139493 0.000866304 -0.001291639 17 6 0.001702569 -0.000003205 -0.000998139 18 1 0.000149589 -0.000000630 -0.000121605 19 1 0.000020516 0.000000203 -0.000054283 20 6 0.004492738 -0.009162252 -0.005179865 21 1 0.001253253 0.000438441 0.001339869 22 6 0.004495242 0.009154001 -0.005190049 23 1 0.001252586 -0.000437749 0.001340057 ------------------------------------------------------------------- Cartesian Forces: Max 0.029901537 RMS 0.008094276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000004638 Magnitude of corrector gradient = 0.0672314811 Magnitude of analytic gradient = 0.0672361033 Magnitude of difference = 0.0002131954 Angle between gradients (degrees)= 0.1816 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000107622 at pt 18 Maximum DWI gradient std dev = 0.074061716 at pt 4 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 = 0.51540 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # OF POINTS ALONG THE PATH = 1 # 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 -0.554646 -0.731739 -0.937499 2 6 0 1.046055 -1.341245 0.095761 3 6 0 1.046697 1.341255 0.094460 4 6 0 -0.554608 0.731065 -0.938092 5 1 0 -0.410803 -1.385337 -1.786749 6 1 0 -0.410755 1.384074 -1.787761 7 1 0 0.956953 2.426242 0.024173 8 1 0 0.955946 -2.426287 0.026674 9 6 0 0.725041 0.771714 1.456791 10 1 0 1.449277 1.146828 2.205602 11 1 0 -0.265938 1.158766 1.773760 12 6 0 0.724877 -0.770175 1.457599 13 1 0 1.449303 -1.144631 2.206561 14 1 0 -0.266061 -1.156684 1.775306 15 8 0 -1.676977 1.163598 -0.181674 16 8 0 -1.677309 -1.163602 -0.181090 17 6 0 -2.337972 0.000225 0.375999 18 1 0 -3.379633 0.000279 0.027623 19 1 0 -2.198869 0.000496 1.465051 20 6 0 2.052627 0.681349 -0.694742 21 1 0 2.671174 1.258769 -1.374383 22 6 0 2.052350 -0.682576 -0.694055 23 1 0 2.670672 -1.260946 -1.373086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.000342 0.000000 3 C 2.815411 2.682500 0.000000 4 C 1.462804 2.815217 2.000668 0.000000 5 H 1.081252 2.380803 3.619054 2.284744 0.000000 6 H 2.284801 3.619022 2.380914 1.081228 2.769411 7 H 3.630784 3.769220 1.090959 2.466657 4.436026 8 H 2.466376 1.090967 3.769244 3.630622 2.498016 9 C 3.103320 2.533781 1.511220 2.715625 4.057532 10 H 4.174183 3.287023 2.157961 3.751163 5.080415 11 H 3.317874 3.284366 2.139244 2.760507 4.378432 12 C 2.715723 1.511251 2.533743 3.103247 3.491989 13 H 3.751187 2.157948 3.286745 4.174055 4.411854 14 H 2.761009 2.139295 3.284551 3.318039 3.572320 15 O 2.328776 3.710272 2.743394 1.420903 3.267496 16 O 1.420926 2.743159 3.710855 2.328792 2.057023 17 C 2.332659 3.650989 3.651522 2.332670 3.211112 18 H 3.073737 4.625046 4.625481 3.073665 3.745107 19 H 3.001979 3.768920 3.769595 3.002069 3.961302 20 C 2.975504 2.393526 1.438823 2.619039 3.395903 21 H 3.815614 3.400354 2.191627 3.297650 4.081657 22 C 2.618799 1.438848 2.393531 2.975595 2.784775 23 H 3.297344 2.191652 3.400359 3.815725 3.111604 6 7 8 9 10 6 H 0.000000 7 H 2.497968 0.000000 8 H 4.436091 4.852530 0.000000 9 C 3.491724 2.200828 3.510807 0.000000 10 H 4.411684 2.576416 4.214054 1.107224 0.000000 11 H 3.571578 2.482542 4.171081 1.110098 1.768783 12 C 4.057440 3.510791 2.200828 1.541890 2.181551 13 H 5.080234 4.213830 2.576421 2.181534 2.291459 14 H 4.378566 4.171282 2.482521 2.191450 2.904084 15 O 2.057048 2.928179 4.456789 2.933911 3.933553 16 O 3.267447 4.457404 2.927725 3.492762 4.561789 17 C 3.211085 4.106809 4.106079 3.338466 4.359518 18 H 3.744963 4.969033 4.968447 4.414293 5.420013 19 H 3.961367 4.233153 4.232146 3.023920 3.895055 20 C 2.785097 2.182199 3.373507 2.529772 2.998783 21 H 3.112052 2.501501 4.299372 3.469900 3.784423 22 C 3.396192 3.373500 2.182219 2.915965 3.481153 23 H 4.082068 4.299363 2.501526 3.990663 4.482877 11 12 13 14 15 11 H 0.000000 12 C 2.191458 0.000000 13 H 2.904309 1.107228 0.000000 14 H 2.315450 1.110083 1.768785 0.000000 15 O 2.411385 3.492220 4.561274 3.347263 0.000000 16 O 3.347656 2.934380 3.934074 2.412293 2.327200 17 C 2.754865 3.338326 4.359485 2.754871 1.449604 18 H 3.753157 4.414231 5.420075 3.753304 2.072716 19 H 2.274447 3.023620 3.894908 2.273999 2.082518 20 C 3.420114 2.915890 3.480770 3.854324 3.795491 21 H 4.306673 3.990590 4.482461 4.937844 4.509771 22 C 3.854234 2.529718 2.998455 3.420169 4.192705 23 H 4.937745 3.469835 3.784064 4.306697 5.118587 16 17 18 19 20 16 O 0.000000 17 C 1.449592 0.000000 18 H 2.072700 1.098373 0.000000 19 H 2.082529 1.097900 1.860216 0.000000 20 C 4.192864 4.570315 5.522238 4.817000 0.000000 21 H 5.118705 5.453377 6.337325 5.776067 1.085323 22 C 3.795376 4.570138 5.522096 4.816761 1.363925 23 H 4.509465 5.453106 6.337102 5.775698 2.148171 21 22 23 21 H 0.000000 22 C 2.148164 0.000000 23 H 2.519715 1.085318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9129168 1.1096262 1.0328239 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9195552699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000097 0.000000 -0.000143 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245103477986E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=6.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.28D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.19D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.18D-06 Max=4.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.76D-07 Max=1.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.90D-08 Max=2.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.05D-09 Max=5.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039306625 -0.020405910 0.028233784 2 6 -0.047739220 0.010716161 -0.021058690 3 6 -0.047746532 -0.010718084 -0.021041620 4 6 0.039315154 0.020416223 0.028210867 5 1 -0.003354218 0.002934930 -0.001694803 6 1 -0.003354638 -0.002936010 -0.001695326 7 1 0.000062051 -0.000440403 -0.000165893 8 1 0.000063217 0.000439942 -0.000166219 9 6 0.001274689 0.000184214 0.001976520 10 1 0.000624696 0.000336435 -0.000779806 11 1 0.000237123 -0.000240529 0.001073398 12 6 0.001271947 -0.000185463 0.001970668 13 1 0.000622902 -0.000338616 -0.000779483 14 1 0.000236075 0.000241371 0.001070185 15 8 0.000780992 -0.001491956 -0.002265031 16 8 0.000786752 0.001496751 -0.002257987 17 6 0.003405720 -0.000001769 -0.001980893 18 1 0.000288454 -0.000000374 -0.000245814 19 1 0.000031230 0.000000233 -0.000096628 20 6 0.004936265 -0.007375353 -0.006741969 21 1 0.002006384 0.000722810 0.002592833 22 6 0.004938518 0.007366454 -0.006751289 23 1 0.002005816 -0.000721059 0.002593195 ------------------------------------------------------------------- Cartesian Forces: Max 0.047746532 RMS 0.012941331 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000139176 at pt 34 Maximum DWI gradient std dev = 0.020554976 at pt 46 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 -0.554473 -0.731456 -0.937341 2 6 0 1.046062 -1.341049 0.095352 3 6 0 1.046702 1.341059 0.094050 4 6 0 -0.554434 0.730783 -0.937933 5 1 0 -0.410349 -1.384132 -1.785124 6 1 0 -0.410301 1.382871 -1.786139 7 1 0 0.956674 2.425840 0.024004 8 1 0 0.955667 -2.425885 0.026505 9 6 0 0.724971 0.771693 1.456744 10 1 0 1.449546 1.147035 2.205079 11 1 0 -0.265828 1.158663 1.774172 12 6 0 0.724807 -0.770154 1.457551 13 1 0 1.449572 -1.144839 2.206038 14 1 0 -0.265951 -1.156580 1.775718 15 8 0 -1.676922 1.163583 -0.181692 16 8 0 -1.677254 -1.163587 -0.181107 17 6 0 -2.337884 0.000225 0.375950 18 1 0 -3.379550 0.000279 0.027541 19 1 0 -2.198869 0.000497 1.465032 20 6 0 2.052347 0.682230 -0.694552 21 1 0 2.671215 1.258867 -1.373807 22 6 0 2.052069 -0.683458 -0.693864 23 1 0 2.670713 -1.261044 -1.372510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.999942 0.000000 3 C 2.814755 2.682108 0.000000 4 C 1.462239 2.814561 2.000266 0.000000 5 H 1.079580 2.378903 3.616761 2.282840 0.000000 6 H 2.282899 3.616731 2.379016 1.079559 2.767004 7 H 3.629913 3.768624 1.090762 2.466169 4.433687 8 H 2.465889 1.090770 3.768649 3.629752 2.496648 9 C 3.102914 2.533805 1.511497 2.715332 4.055396 10 H 4.173682 3.286991 2.157863 3.750697 5.078163 11 H 3.317856 3.284517 2.139817 2.760777 4.376675 12 C 2.715430 1.511527 2.533767 3.102840 3.490056 13 H 3.750721 2.157850 3.286714 4.173554 4.409755 14 H 2.761279 2.139869 3.284702 3.318021 3.571025 15 O 2.328535 3.710065 2.743294 1.420985 3.265893 16 O 1.421008 2.743059 3.710646 2.328550 2.055859 17 C 2.332519 3.650869 3.651401 2.332530 3.209684 18 H 3.073678 4.624911 4.625346 3.073607 3.744129 19 H 3.001864 3.768998 3.769672 3.001954 3.959736 20 C 2.975393 2.393786 1.437800 2.618568 3.394712 21 H 3.815358 3.399869 2.190982 3.297525 4.080523 22 C 2.618328 1.437823 2.393791 2.975484 2.783037 23 H 3.297220 2.191006 3.399875 3.815469 3.111004 6 7 8 9 10 6 H 0.000000 7 H 2.496603 0.000000 8 H 4.433754 4.851725 0.000000 9 C 3.489795 2.200598 3.510457 0.000000 10 H 4.409589 2.575918 4.213770 1.107202 0.000000 11 H 3.570289 2.482607 4.170776 1.110040 1.768707 12 C 4.055307 3.510441 2.200599 1.541847 2.181664 13 H 5.077985 4.213546 2.575924 2.181647 2.291874 14 H 4.376811 4.170976 2.482586 2.191326 2.904122 15 O 2.055886 2.927701 4.456249 2.933792 3.933415 16 O 3.265846 4.456863 2.927247 3.492642 4.561769 17 C 3.209660 4.106286 4.105557 3.338316 4.359531 18 H 3.743987 4.968521 4.967936 4.414158 5.420045 19 H 3.959804 4.232765 4.231759 3.023847 3.895273 20 C 2.783361 2.181054 3.373871 2.529427 2.997878 21 H 3.111453 2.501070 4.298997 3.469470 3.783306 22 C 3.395003 3.373863 2.181073 2.916122 3.481035 23 H 4.080934 4.298988 2.501095 3.990315 4.482102 11 12 13 14 15 11 H 0.000000 12 C 2.191333 0.000000 13 H 2.904346 1.107206 0.000000 14 H 2.315243 1.110025 1.768709 0.000000 15 O 2.411766 3.492100 4.561254 3.347454 0.000000 16 O 3.347848 2.934260 3.933936 2.412672 2.327170 17 C 2.755072 3.338176 4.359497 2.755077 1.449565 18 H 3.753377 4.414096 5.420107 3.753524 2.072679 19 H 2.274547 3.023547 3.895126 2.274098 2.082522 20 C 3.419871 2.916047 3.480652 3.854602 3.795019 21 H 4.306511 3.990241 4.481686 4.937695 4.509603 22 C 3.854511 2.529373 2.997550 3.419926 4.192762 23 H 4.937597 3.469405 3.782948 4.306535 5.118476 16 17 18 19 20 16 O 0.000000 17 C 1.449553 0.000000 18 H 2.072663 1.098389 0.000000 19 H 2.082534 1.097918 1.860212 0.000000 20 C 4.192921 4.570036 5.521954 4.816783 0.000000 21 H 5.118593 5.453155 6.337159 5.775831 1.084848 22 C 3.794903 4.569859 5.521812 4.816544 1.365688 23 H 4.509296 5.452885 6.336936 5.775462 2.149028 21 22 23 21 H 0.000000 22 C 2.149021 0.000000 23 H 2.519912 1.084845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132122 1.1098246 1.0329318 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9455123113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000015 0.000000 0.000043 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245374176697E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.039043009 -0.020261706 0.028681536 2 6 -0.047945633 0.010490088 -0.020494931 3 6 -0.047952472 -0.010491841 -0.020478608 4 6 0.039051508 0.020273267 0.028657678 5 1 -0.003248977 0.002403408 -0.002373034 6 1 -0.003249530 -0.002405820 -0.002372530 7 1 0.000016561 -0.000279547 -0.000162269 8 1 0.000017727 0.000279354 -0.000162386 9 6 0.001318654 0.000176387 0.001895870 10 1 0.000627465 0.000324071 -0.000760650 11 1 0.000232931 -0.000215946 0.001036629 12 6 0.001315872 -0.000177922 0.001890194 13 1 0.000625571 -0.000326181 -0.000760377 14 1 0.000232121 0.000216839 0.001033333 15 8 0.000780281 -0.001491741 -0.002225248 16 8 0.000785872 0.001496531 -0.002218084 17 6 0.003342719 -0.000001688 -0.001930138 18 1 0.000287567 -0.000000358 -0.000242737 19 1 0.000032509 0.000000217 -0.000101348 20 6 0.005242496 -0.009461767 -0.006901617 21 1 0.002099106 0.000797038 0.002450798 22 6 0.005246181 0.009452737 -0.006913376 23 1 0.002098461 -0.000795420 0.002451295 ------------------------------------------------------------------- Cartesian Forces: Max 0.047952472 RMS 0.012973741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005523 Magnitude of corrector gradient = 0.1077899711 Magnitude of analytic gradient = 0.1077679870 Magnitude of difference = 0.0002621526 Angle between gradients (degrees)= 0.1389 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000131509 at pt 31 Maximum DWI gradient std dev = 0.039194154 at pt 37 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 = 0.51509 NET REACTION COORDINATE UP TO THIS POINT = 1.03049 # OF POINTS ALONG THE PATH = 2 # 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 -0.526663 -0.744826 -0.916496 2 6 0 1.012051 -1.333291 0.080126 3 6 0 1.012684 1.333297 0.078835 4 6 0 -0.526617 0.744162 -0.917105 5 1 0 -0.434526 -1.364069 -1.802910 6 1 0 -0.434490 1.362787 -1.803925 7 1 0 0.955197 2.423129 0.022034 8 1 0 0.954203 -2.423176 0.024535 9 6 0 0.725697 0.771755 1.457785 10 1 0 1.455844 1.150179 2.197013 11 1 0 -0.263481 1.156877 1.783909 12 6 0 0.725530 -0.770217 1.458588 13 1 0 1.455854 -1.148003 2.197973 14 1 0 -0.263609 -1.154786 1.785429 15 8 0 -1.676274 1.162761 -0.182907 16 8 0 -1.676603 -1.162762 -0.182318 17 6 0 -2.335296 0.000224 0.374493 18 1 0 -3.376879 0.000276 0.025300 19 1 0 -2.198527 0.000498 1.464109 20 6 0 2.055453 0.676564 -0.699010 21 1 0 2.689215 1.265982 -1.352318 22 6 0 2.055178 -0.677797 -0.698329 23 1 0 2.688707 -1.268144 -1.351017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.925406 0.000000 3 C 2.771078 2.666588 0.000000 4 C 1.488988 2.770881 1.925727 0.000000 5 H 1.085210 2.374733 3.593211 2.288618 0.000000 6 H 2.288681 3.593183 2.374861 1.085188 2.726856 7 H 3.621145 3.757299 1.092824 2.428309 4.427710 8 H 2.428037 1.092835 3.757321 3.620987 2.527812 9 C 3.083121 2.532027 1.516310 2.684986 4.066939 10 H 4.149134 3.293294 2.171774 3.713856 5.088646 11 H 3.313295 3.275789 2.137054 2.745004 4.387447 12 C 2.685081 1.516345 2.531985 3.083039 3.512230 13 H 3.713872 2.171766 3.293023 4.148998 4.430269 14 H 2.745480 2.137108 3.275965 3.313437 3.598498 15 O 2.344919 3.677846 2.707045 1.426879 3.248264 16 O 1.426902 2.706810 3.678421 2.344939 2.051730 17 C 2.343695 3.615196 3.615725 2.343712 3.196139 18 H 3.092877 4.587386 4.587818 3.092812 3.723067 19 H 3.002985 3.741953 3.742621 3.003081 3.955648 20 C 2.955499 2.394839 1.457295 2.592146 3.403347 21 H 3.817743 3.408958 2.205331 3.286835 4.108279 22 C 2.591909 1.457318 2.394844 2.955587 2.808860 23 H 3.286530 2.205355 3.408963 3.817849 3.157213 6 7 8 9 10 6 H 0.000000 7 H 2.527782 0.000000 8 H 4.427782 4.846306 0.000000 9 C 3.511994 2.200247 3.509132 0.000000 10 H 4.430131 2.569354 4.211908 1.105793 0.000000 11 H 3.597804 2.488528 4.170723 1.110472 1.768270 12 C 4.066859 3.509115 2.200244 1.541972 2.183243 13 H 5.088482 4.211692 2.569349 2.183227 2.298182 14 H 4.387577 4.170914 2.488499 2.190351 2.904958 15 O 2.051765 2.924922 4.452122 2.934999 3.933744 16 O 3.248207 4.452723 2.924478 3.493328 4.563237 17 C 3.196114 4.101468 4.100749 3.337432 4.360816 18 H 3.722923 4.963578 4.963002 4.413425 5.421607 19 H 3.955717 4.230212 4.229217 3.024229 3.900428 20 C 2.809191 2.186540 3.368183 2.535562 2.995127 21 H 3.157665 2.496928 4.303009 3.463574 3.759304 22 C 3.403641 3.368178 2.186556 2.918484 3.476162 23 H 4.108684 4.303002 2.496948 3.987978 4.467298 11 12 13 14 15 11 H 0.000000 12 C 2.190358 0.000000 13 H 2.905173 1.105796 0.000000 14 H 2.311663 1.110457 1.768274 0.000000 15 O 2.421649 3.492789 4.562723 3.352758 0.000000 16 O 3.353161 2.935457 3.934246 2.422528 2.325523 17 C 2.759840 3.337289 4.360770 2.759832 1.447928 18 H 3.758148 4.413359 5.421656 3.758280 2.070453 19 H 2.276815 3.023928 3.900270 2.276364 2.082369 20 C 3.431186 2.918407 3.475784 3.860612 3.798492 21 H 4.308856 3.987901 4.466886 4.942140 4.520584 22 C 3.860532 2.535506 2.994803 3.431231 4.192499 23 H 4.942055 3.463506 3.758948 4.308865 5.130969 16 17 18 19 20 16 O 0.000000 17 C 1.447913 0.000000 18 H 2.070435 1.098559 0.000000 19 H 2.082379 1.098166 1.859754 0.000000 20 C 4.192652 4.570396 5.521976 4.820009 0.000000 21 H 5.131088 5.461660 6.348018 5.781326 1.084380 22 C 3.798374 4.570221 5.521835 4.819774 1.354361 23 H 4.520276 5.461387 6.347793 5.780955 2.146629 21 22 23 21 H 0.000000 22 C 2.146621 0.000000 23 H 2.534127 1.084376 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213313 1.1166991 1.0380533 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3433291948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000059 0.000000 0.000039 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423977047540E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.24D-05 Max=9.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.89D-07 Max=5.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.44D-08 Max=7.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.48D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044650625 -0.019511763 0.033505693 2 6 -0.053798143 0.013270330 -0.026145439 3 6 -0.053813915 -0.013280097 -0.026129843 4 6 0.044665191 0.019529832 0.033482100 5 1 -0.002805300 0.003290926 -0.001153937 6 1 -0.002807535 -0.003293486 -0.001153196 7 1 -0.000410156 -0.000604879 -0.000361553 8 1 -0.000408197 0.000604494 -0.000361671 9 6 0.000717862 0.000033228 0.001121886 10 1 0.000981918 0.000489974 -0.001396074 11 1 0.000404137 -0.000248884 0.001492388 12 6 0.000713755 -0.000035737 0.001113187 13 1 0.000979819 -0.000493000 -0.001395983 14 1 0.000403489 0.000250065 0.001489233 15 8 0.002073320 -0.001814313 -0.002705697 16 8 0.002078551 0.001818818 -0.002700016 17 6 0.004665907 -0.000000823 -0.002554140 18 1 0.000390220 -0.000000256 -0.000330816 19 1 0.000057216 0.000000276 -0.000135494 20 6 0.003348687 -0.005475085 -0.006065171 21 1 0.002281162 0.000904809 0.003228620 22 6 0.003350858 0.005467946 -0.006073183 23 1 0.002280528 -0.000902375 0.003229104 ------------------------------------------------------------------- Cartesian Forces: Max 0.053813915 RMS 0.014648976 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000072872 at pt 34 Maximum DWI gradient std dev = 0.010909054 at pt 35 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 = 0.51511 NET REACTION COORDINATE UP TO THIS POINT = 1.54560 # 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 -0.498695 -0.755894 -0.894798 2 6 0 0.978314 -1.324650 0.063182 3 6 0 0.978934 1.324649 0.061900 4 6 0 -0.498638 0.755243 -0.895419 5 1 0 -0.451493 -1.341822 -1.812098 6 1 0 -0.451475 1.340521 -1.813111 7 1 0 0.950199 2.418764 0.018546 8 1 0 0.949221 -2.418816 0.021047 9 6 0 0.725925 0.771715 1.458061 10 1 0 1.464453 1.154192 2.184770 11 1 0 -0.260004 1.155287 1.796031 12 6 0 0.725756 -0.770180 1.458858 13 1 0 1.464445 -1.152041 2.185731 14 1 0 -0.260137 -1.153186 1.797527 15 8 0 -1.674971 1.161881 -0.184196 16 8 0 -1.675298 -1.161880 -0.183605 17 6 0 -2.332102 0.000224 0.372805 18 1 0 -3.373618 0.000275 0.022628 19 1 0 -2.197966 0.000501 1.463015 20 6 0 2.056846 0.673587 -0.702304 21 1 0 2.706891 1.273551 -1.327731 22 6 0 2.056572 -0.674824 -0.701628 23 1 0 2.706378 -1.275694 -1.326425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.850071 0.000000 3 C 2.725310 2.649299 0.000000 4 C 1.511137 2.725116 1.850378 0.000000 5 H 1.089486 2.358245 3.559221 2.289149 0.000000 6 H 2.289211 3.559200 2.358386 1.089465 2.682344 7 H 3.607207 3.743785 1.095351 2.387837 4.411123 8 H 2.387581 1.095364 3.743805 3.607056 2.546044 9 C 3.060919 2.530639 1.522831 2.653053 4.067836 10 H 4.121422 3.298807 2.184345 3.674296 5.086835 11 H 3.309100 3.268988 2.137957 2.731461 4.392131 12 C 2.653145 1.522870 2.530592 3.060829 3.523044 13 H 3.674304 2.184338 3.298542 4.121276 4.437283 14 H 2.731916 2.138016 3.269153 3.309221 3.619612 15 O 2.359331 3.644716 2.670256 1.433511 3.227304 16 O 1.433532 2.670028 3.645277 2.359357 2.045010 17 C 2.353701 3.579107 3.579626 2.353728 3.179870 18 H 3.111052 4.549328 4.549749 3.110997 3.702196 19 H 3.003154 3.715415 3.716071 3.003259 3.946944 20 C 2.934495 2.396279 1.473018 2.564071 3.403716 21 H 3.818620 3.416616 2.217999 3.275813 4.129186 22 C 2.563840 1.473040 2.396283 2.934577 2.822839 23 H 3.275514 2.218020 3.416620 3.818717 3.195685 6 7 8 9 10 6 H 0.000000 7 H 2.546029 0.000000 8 H 4.411202 4.837581 0.000000 9 C 3.522836 2.198925 3.506331 0.000000 10 H 4.437178 2.560493 4.208747 1.104454 0.000000 11 H 3.618961 2.494077 4.169773 1.110589 1.767730 12 C 4.067765 3.506313 2.198917 1.541896 2.185367 13 H 5.086684 4.208538 2.560475 2.185351 2.306234 14 H 4.392254 4.169954 2.494042 2.189247 2.906572 15 O 2.045048 2.917598 4.444086 2.934883 3.932943 16 O 3.227235 4.444672 2.917168 3.492811 4.564145 17 C 3.179840 4.092473 4.091768 3.335342 4.362188 18 H 3.702043 4.954241 4.953680 4.411558 5.423404 19 H 3.947010 4.224386 4.223405 3.023894 3.907076 20 C 2.823184 2.188592 3.363485 2.539322 2.986153 21 H 3.196147 2.491975 4.306063 3.454953 3.727675 22 C 3.404014 3.363480 2.188605 2.920163 3.468026 23 H 4.129586 4.306058 2.491989 3.983396 4.446934 11 12 13 14 15 11 H 0.000000 12 C 2.189254 0.000000 13 H 2.906778 1.104457 0.000000 14 H 2.308474 1.110575 1.767735 0.000000 15 O 2.433818 3.492274 4.563631 3.359839 0.000000 16 O 3.360249 2.935332 3.933426 2.434674 2.323761 17 C 2.766465 3.335195 4.362131 2.766446 1.446208 18 H 3.764785 4.411488 5.423441 3.764905 2.068213 19 H 2.280379 3.023593 3.906908 2.279928 2.082218 20 C 3.441149 2.920083 3.467652 3.867127 3.799122 21 H 4.309796 3.983316 4.446525 4.945659 4.529996 22 C 3.867057 2.539264 2.985832 3.441184 4.191138 23 H 4.945587 3.454882 3.727322 4.309791 5.142245 16 17 18 19 20 16 O 0.000000 17 C 1.446191 0.000000 18 H 2.068195 1.098809 0.000000 19 H 2.082227 1.098431 1.859267 0.000000 20 C 4.191287 4.568604 5.519857 4.821315 0.000000 21 H 5.142365 5.468513 6.357460 5.785027 1.083362 22 C 3.799003 4.568430 5.519717 4.821083 1.348412 23 H 4.529688 5.468238 6.357232 5.784656 2.147351 21 22 23 21 H 0.000000 22 C 2.147344 0.000000 23 H 2.549245 1.083358 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9315809 1.1246757 1.0437866 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8874577942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000225 0.000000 0.000224 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612076823412E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.23D-09 Max=7.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044221090 -0.016298336 0.034746033 2 6 -0.053454749 0.014043741 -0.027818432 3 6 -0.053481953 -0.014060454 -0.027808430 4 6 0.044242483 0.016321232 0.034728546 5 1 -0.001764438 0.003252609 -0.000364116 6 1 -0.001766822 -0.003255076 -0.000363189 7 1 -0.000904848 -0.000738922 -0.000564677 8 1 -0.000902399 0.000738231 -0.000564740 9 6 -0.000000927 -0.000111156 -0.000225094 10 1 0.001284876 0.000571082 -0.001961356 11 1 0.000578111 -0.000189177 0.001764233 12 6 -0.000005485 0.000107046 -0.000234849 13 1 0.001282468 -0.000574780 -0.001961134 14 1 0.000577510 0.000190494 0.001760937 15 8 0.003619799 -0.001930918 -0.002855881 16 8 0.003624801 0.001935955 -0.002851423 17 6 0.005615058 -0.000000030 -0.002861503 18 1 0.000478496 -0.000000173 -0.000388531 19 1 0.000094368 0.000000309 -0.000160990 20 6 0.001105790 -0.003150615 -0.004613110 21 1 0.002224705 0.000955176 0.003608100 22 6 0.001107917 0.003145976 -0.004618869 23 1 0.002224149 -0.000952215 0.003608476 ------------------------------------------------------------------- Cartesian Forces: Max 0.053481953 RMS 0.014626088 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= -0.0043545102 Current lowest Hessian eigenvalue = 0.0006244122 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000046604 at pt 67 Maximum DWI gradient std dev = 0.007027133 at pt 35 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 = 0.51521 NET REACTION COORDINATE UP TO THIS POINT = 2.06082 # 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 -0.471165 -0.765142 -0.872478 2 6 0 0.944805 -1.315677 0.045411 3 6 0 0.945404 1.315663 0.044132 4 6 0 -0.471091 0.764507 -0.873108 5 1 0 -0.461111 -1.319439 -1.815297 6 1 0 -0.461109 1.318121 -1.816307 7 1 0 0.941605 2.413475 0.013539 8 1 0 0.940647 -2.413534 0.016041 9 6 0 0.725739 0.771601 1.457437 10 1 0 1.475479 1.158665 2.168292 11 1 0 -0.255174 1.154289 1.810193 12 6 0 0.725567 -0.770068 1.458228 13 1 0 1.475452 -1.156544 2.169256 14 1 0 -0.255311 -1.152178 1.811663 15 8 0 -1.672867 1.160961 -0.185558 16 8 0 -1.673191 -1.160958 -0.184965 17 6 0 -2.328258 0.000224 0.370923 18 1 0 -3.369638 0.000274 0.019479 19 1 0 -2.197057 0.000503 1.461736 20 6 0 2.056832 0.671836 -0.704723 21 1 0 2.724119 1.281505 -1.300024 22 6 0 2.056560 -0.673075 -0.704050 23 1 0 2.723603 -1.283625 -1.298716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.774987 0.000000 3 C 2.678916 2.631340 0.000000 4 C 1.529650 2.678732 1.775263 0.000000 5 H 1.093734 2.332134 3.518454 2.287062 0.000000 6 H 2.287115 3.518447 2.332277 1.093715 2.637560 7 H 3.589506 3.729289 1.098245 2.345410 4.387129 8 H 2.345181 1.098258 3.729305 3.589364 2.552600 9 C 3.036884 2.529533 1.530257 2.619903 4.061016 10 H 4.091056 3.303121 2.194922 3.632438 5.075467 11 H 3.305691 3.264221 2.141588 2.720046 4.393850 12 C 2.619997 1.530296 2.529480 3.036781 3.525051 13 H 3.632445 2.194910 3.302863 4.090898 4.433224 14 H 2.720478 2.141648 3.264371 3.305788 3.636643 15 O 2.371882 3.610995 2.632875 1.440196 3.205743 16 O 1.440212 2.632663 3.611533 2.371919 2.037704 17 C 2.362335 3.542668 3.543167 2.362373 3.163433 18 H 3.127715 4.510745 4.511146 3.127673 3.683419 19 H 3.002244 3.689119 3.689756 3.002358 3.936331 20 C 2.912699 2.397814 1.486799 2.535220 3.396850 21 H 3.818560 3.423668 2.229743 3.264800 4.144407 22 C 2.535002 1.486818 2.397816 2.912773 2.826893 23 H 3.264513 2.229759 3.423672 3.818646 3.226537 6 7 8 9 10 6 H 0.000000 7 H 2.552595 0.000000 8 H 4.387216 4.827010 0.000000 9 C 3.524867 2.197087 3.502698 0.000000 10 H 4.433151 2.550006 4.204621 1.103288 0.000000 11 H 3.636035 2.499159 4.168732 1.110440 1.767318 12 C 4.060949 3.502677 2.197076 1.541669 2.187823 13 H 5.075326 4.204419 2.549976 2.187806 2.315208 14 H 4.393960 4.168901 2.499119 2.188346 2.909091 15 O 2.037743 2.905837 4.432619 2.933316 3.930992 16 O 3.205658 4.433185 2.905426 3.491007 4.564273 17 C 3.163395 4.079645 4.078959 3.332031 4.363592 18 H 3.683256 4.940687 4.940146 4.408490 5.425351 19 H 3.936393 4.215555 4.214593 3.022804 3.915109 20 C 2.827248 2.189278 3.359297 2.541004 2.971395 21 H 3.227006 2.486798 4.308841 3.443417 3.688280 22 C 3.397150 3.359293 2.189290 2.920651 3.455904 23 H 4.144800 4.308837 2.486807 3.976405 4.420716 11 12 13 14 15 11 H 0.000000 12 C 2.188352 0.000000 13 H 2.909285 1.103291 0.000000 14 H 2.306467 1.110426 1.767324 0.000000 15 O 2.448043 3.490471 4.563758 3.368823 0.000000 16 O 3.369242 2.933755 3.931454 2.448874 2.321919 17 C 2.775075 3.331881 4.363522 2.775044 1.444479 18 H 3.773366 4.408416 5.425373 3.773473 2.065979 19 H 2.285509 3.022503 3.914928 2.285060 2.082070 20 C 3.450063 2.920567 3.455536 3.873659 3.797293 21 H 4.308807 3.976320 4.420312 4.947971 4.537626 22 C 3.873602 2.540944 2.971080 3.450087 4.188215 23 H 4.947913 3.443345 3.687934 4.308789 5.152093 16 17 18 19 20 16 O 0.000000 17 C 1.444461 0.000000 18 H 2.065960 1.099084 0.000000 19 H 2.082079 1.098675 1.858777 0.000000 20 C 4.188359 4.564766 5.515619 4.820768 0.000000 21 H 5.152215 5.473596 6.365259 5.786731 1.082290 22 C 3.797172 4.564595 5.515480 4.820539 1.344911 23 H 4.537321 5.473322 6.365031 5.786361 2.149706 21 22 23 21 H 0.000000 22 C 2.149699 0.000000 23 H 2.565130 1.082287 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9435842 1.1336542 1.0500599 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5550975606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000399 0.000000 0.000339 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791843502902E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.07D-06 Max=8.44D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=6.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039379073 -0.012291957 0.032589657 2 6 -0.048489251 0.013018745 -0.026190199 3 6 -0.048528343 -0.013041204 -0.026188861 4 6 0.039406715 0.012317613 0.032581247 5 1 -0.000755575 0.002943227 0.000216031 6 1 -0.000757302 -0.002945195 0.000217371 7 1 -0.001280352 -0.000742566 -0.000712622 8 1 -0.001277533 0.000741503 -0.000712539 9 6 -0.000545727 -0.000190152 -0.001606576 10 1 0.001478041 0.000553118 -0.002373916 11 1 0.000738161 -0.000086208 0.001862062 12 6 -0.000550015 0.000184312 -0.001615708 13 1 0.001475353 -0.000557186 -0.002373239 14 1 0.000737430 0.000087507 0.001858635 15 8 0.005089210 -0.001847962 -0.002778986 16 8 0.005093556 0.001854021 -0.002775513 17 6 0.006233928 0.000000827 -0.002931890 18 1 0.000544307 -0.000000069 -0.000423705 19 1 0.000138628 0.000000313 -0.000175070 20 6 -0.001022735 -0.001689060 -0.003001816 21 1 0.001956003 0.000902929 0.003770736 22 6 -0.001019281 0.001686973 -0.003005962 23 1 0.001955709 -0.000899530 0.003770864 ------------------------------------------------------------------- Cartesian Forces: Max 0.048528343 RMS 0.013290150 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000042163 at pt 19 Maximum DWI gradient std dev = 0.005449280 at pt 47 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 = 0.51527 NET REACTION COORDINATE UP TO THIS POINT = 2.57609 # 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 -0.444583 -0.772693 -0.849740 2 6 0 0.911537 -1.306794 0.027331 3 6 0 0.912102 1.306762 0.026050 4 6 0 -0.444487 0.772077 -0.850371 5 1 0 -0.464296 -1.296763 -1.814365 6 1 0 -0.464305 1.295431 -1.815365 7 1 0 0.929257 2.407806 0.006880 8 1 0 0.928325 -2.407877 0.009384 9 6 0 0.725236 0.771435 1.455761 10 1 0 1.489468 1.163272 2.146845 11 1 0 -0.248474 1.154183 1.826633 12 6 0 0.725061 -0.769908 1.456546 13 1 0 1.489416 -1.161186 2.147818 14 1 0 -0.248618 -1.152060 1.828073 15 8 0 -1.669715 1.160016 -0.187017 16 8 0 -1.670037 -1.160009 -0.186423 17 6 0 -2.323518 0.000225 0.368792 18 1 0 -3.364622 0.000274 0.015655 19 1 0 -2.195593 0.000506 1.460200 20 6 0 2.055328 0.670754 -0.706261 21 1 0 2.741050 1.289932 -1.267896 22 6 0 2.055059 -0.671994 -0.705591 23 1 0 2.740532 -1.292022 -1.266587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.701052 0.000000 3 C 2.632819 2.613557 0.000000 4 C 1.544770 2.632655 1.701275 0.000000 5 H 1.097971 2.298883 3.472743 2.282494 0.000000 6 H 2.282533 3.472758 2.299008 1.097955 2.592194 7 H 3.568866 3.714699 1.101345 2.301665 4.356921 8 H 2.301477 1.101356 3.714712 3.568739 2.549515 9 C 3.011335 2.528667 1.538040 2.585827 4.047982 10 H 4.058082 3.305688 2.202660 3.588388 5.055705 11 H 3.303677 3.261828 2.147631 2.711232 4.394381 12 C 2.585929 1.538075 2.528609 3.011217 3.520086 13 H 3.588402 2.202637 3.305443 4.057909 4.419759 14 H 2.711642 2.147690 3.261957 3.303745 3.651686 15 O 2.382334 3.576864 2.594747 1.446277 3.183875 16 O 1.446285 2.594563 3.577365 2.382384 2.030445 17 C 2.369097 3.505777 3.506244 2.369150 3.147231 18 H 3.142135 4.471476 4.471844 3.142112 3.666493 19 H 2.999949 3.662841 3.663449 3.000072 3.924675 20 C 2.890273 2.399399 1.499250 2.506015 3.383419 21 H 3.818054 3.430411 2.240453 3.254251 4.154981 22 C 2.505819 1.499263 2.399401 2.890335 2.822564 23 H 3.253985 2.240461 3.430415 3.818126 3.251308 6 7 8 9 10 6 H 0.000000 7 H 2.549504 0.000000 8 H 4.357019 4.815684 0.000000 9 C 3.519921 2.195129 3.498754 0.000000 10 H 4.419707 2.538140 4.199610 1.102354 0.000000 11 H 3.651121 2.504021 4.168395 1.110024 1.767219 12 C 4.047915 3.498728 2.195116 1.541344 2.190438 13 H 5.055572 4.199416 2.538101 2.190420 2.324458 14 H 4.394471 4.168546 2.503977 2.187885 2.912614 15 O 2.030484 2.889503 4.417946 2.930103 3.927768 16 O 3.183775 4.418483 2.889117 3.487775 4.563359 17 C 3.147184 4.063000 4.062341 3.327336 4.364976 18 H 3.666320 4.922772 4.922258 4.404036 5.427406 19 H 3.924731 4.203798 4.202861 3.020860 3.924689 20 C 2.822921 2.189511 3.355630 2.540398 2.950082 21 H 3.251777 2.481389 4.311752 3.427922 3.639087 22 C 3.383719 3.355624 2.189522 2.919480 3.438675 23 H 4.155364 4.311747 2.481396 3.966163 4.386929 11 12 13 14 15 11 H 0.000000 12 C 2.187890 0.000000 13 H 2.912791 1.102358 0.000000 14 H 2.306243 1.110010 1.767224 0.000000 15 O 2.464700 3.487242 4.562843 3.380207 0.000000 16 O 3.380639 2.930532 3.928208 2.465500 2.320025 17 C 2.786167 3.327183 4.364891 2.786121 1.442739 18 H 3.784379 4.403959 5.427411 3.784470 2.063683 19 H 2.292709 3.020558 3.924492 2.292259 2.081907 20 C 3.457855 2.919392 3.438318 3.879905 3.792748 21 H 4.304857 3.966073 4.386533 4.948380 4.543129 22 C 3.879864 2.540338 2.949780 3.457867 4.183195 23 H 4.948342 3.427853 3.638759 4.304826 5.160256 16 17 18 19 20 16 O 0.000000 17 C 1.442721 0.000000 18 H 2.063664 1.099365 0.000000 19 H 2.081915 1.098879 1.858316 0.000000 20 C 4.183332 4.558469 5.508771 4.817999 0.000000 21 H 5.160376 5.476489 6.371024 5.785808 1.081217 22 C 3.792629 4.558301 5.508637 4.817775 1.342748 23 H 4.542829 5.476218 6.370799 5.785441 2.153128 21 22 23 21 H 0.000000 22 C 2.153120 0.000000 23 H 2.581954 1.081214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9571997 1.1437511 1.0569338 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3473804837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000583 0.000000 0.000424 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947448632957E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.09D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.07D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030195831 -0.007784385 0.026735623 2 6 -0.038911577 0.010012398 -0.021167726 3 6 -0.038958894 -0.010037909 -0.021175611 4 6 0.030225857 0.007809222 0.026736724 5 1 -0.000018103 0.002463718 0.000488184 6 1 -0.000018926 -0.002464946 0.000489900 7 1 -0.001451629 -0.000593297 -0.000761774 8 1 -0.001448553 0.000591919 -0.000761433 9 6 -0.000737815 -0.000187373 -0.002689998 10 1 0.001524222 0.000432218 -0.002550481 11 1 0.000866269 0.000030155 0.001773986 12 6 -0.000741192 0.000179874 -0.002696950 13 1 0.001521378 -0.000436280 -0.002549047 14 1 0.000865269 -0.000029013 0.001770574 15 8 0.006151401 -0.001544300 -0.002465569 16 8 0.006154573 0.001551749 -0.002462951 17 6 0.006442150 0.000001892 -0.002770632 18 1 0.000577798 0.000000065 -0.000430861 19 1 0.000185937 0.000000292 -0.000177022 20 6 -0.002740089 -0.000773200 -0.001348565 21 1 0.001524940 0.000748987 0.003682547 22 6 -0.002734011 0.000773483 -0.001351252 23 1 0.001525166 -0.000745268 0.003682335 ------------------------------------------------------------------- Cartesian Forces: Max 0.038958894 RMS 0.010605786 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000048146 at pt 28 Maximum DWI gradient std dev = 0.005825715 at pt 36 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 = 0.51522 NET REACTION COORDINATE UP TO THIS POINT = 3.09131 # 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 -0.419995 -0.778256 -0.827005 2 6 0 0.878537 -1.298823 0.009566 3 6 0 0.879054 1.298765 0.008274 4 6 0 -0.419871 0.777662 -0.827632 5 1 0 -0.462019 -1.272591 -1.811238 6 1 0 -0.462034 1.271248 -1.812222 7 1 0 0.912146 2.402654 -0.001862 8 1 0 0.911253 -2.402743 0.000649 9 6 0 0.724639 0.771262 1.452654 10 1 0 1.508231 1.167476 2.118264 11 1 0 -0.238515 1.155484 1.846666 12 6 0 0.724462 -0.769744 1.453433 13 1 0 1.508142 -1.165435 2.119257 14 1 0 -0.238671 -1.153348 1.848065 15 8 0 -1.664951 1.159097 -0.188628 16 8 0 -1.665271 -1.159083 -0.188033 17 6 0 -2.317210 0.000228 0.366233 18 1 0 -3.357781 0.000276 0.010665 19 1 0 -2.193021 0.000509 1.458217 20 6 0 2.051817 0.670081 -0.706557 21 1 0 2.758441 1.299118 -1.228020 22 6 0 2.051556 -0.671319 -0.705889 23 1 0 2.757929 -1.301164 -1.226713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.630039 0.000000 3 C 2.588288 2.597588 0.000000 4 C 1.555918 2.588157 1.630181 0.000000 5 H 1.102201 2.261218 3.423590 2.274378 0.000000 6 H 2.274398 3.423640 2.261300 1.102190 2.543840 7 H 3.545934 3.701647 1.104432 2.257601 4.320833 8 H 2.257474 1.104441 3.701655 3.545831 2.538907 9 C 2.984633 2.528129 1.545424 2.551401 4.029700 10 H 4.022255 3.305412 2.205710 3.542292 5.027603 11 H 3.304663 3.262876 2.156194 2.706937 4.396108 12 C 2.551520 1.545450 2.528065 2.984497 3.509796 13 H 3.542327 2.205672 3.305190 4.022066 4.397932 14 H 2.707318 2.156245 3.262974 3.304692 3.668051 15 O 2.389723 3.542595 2.555433 1.450532 3.161173 16 O 1.450527 2.555295 3.543041 2.389789 2.023733 17 C 2.372611 3.468075 3.468492 2.372681 3.131003 18 H 3.152521 4.431032 4.431348 3.152521 3.650337 19 H 2.995386 3.636114 3.636681 2.995519 3.912351 20 C 2.867410 2.401250 1.510497 2.476989 3.363579 21 H 3.818213 3.437289 2.249560 3.245596 4.162355 22 C 2.476826 1.510500 2.401254 2.867459 2.810940 23 H 3.245366 2.249557 3.437295 3.818272 3.272698 6 7 8 9 10 6 H 0.000000 7 H 2.538869 0.000000 8 H 4.320952 4.805398 0.000000 9 C 3.509643 2.193676 3.495347 0.000000 10 H 4.397889 2.525057 4.193702 1.101834 0.000000 11 H 3.667536 2.509285 4.170219 1.109297 1.767776 12 C 4.029631 3.495314 2.193664 1.541006 2.192969 13 H 5.027479 4.193521 2.525017 2.192951 2.332911 14 H 4.396164 4.170343 2.509234 2.188251 2.917345 15 O 2.023770 2.867533 4.399926 2.924785 3.923124 16 O 3.161057 4.400422 2.867188 3.482780 4.561030 17 C 3.130948 4.041768 4.041150 3.320791 4.366473 18 H 3.650156 4.899373 4.898902 4.397716 5.429770 19 H 3.912399 4.188579 4.187677 3.017754 3.936590 20 C 2.811289 2.190264 3.353099 2.536499 2.919332 21 H 3.273153 2.475896 4.315728 3.406023 3.574629 22 C 3.363878 3.353092 2.190277 2.915657 3.413533 23 H 4.162726 4.315721 2.475905 3.950724 4.341060 11 12 13 14 15 11 H 0.000000 12 C 2.188255 0.000000 13 H 2.917496 1.101839 0.000000 14 H 2.308833 1.109284 1.767780 0.000000 15 O 2.485388 3.482253 4.560516 3.395555 0.000000 16 O 3.396005 2.925204 3.923542 2.486145 2.318179 17 C 2.801298 3.320637 4.366370 2.801230 1.440934 18 H 3.799371 4.397637 5.429756 3.799439 2.061130 19 H 2.303249 3.017453 3.936371 2.302793 2.081653 20 C 3.464128 2.915566 3.413199 3.885527 3.784409 21 H 4.296053 3.950627 4.340684 4.945662 4.546025 22 C 3.885508 2.536442 2.919058 3.464126 4.174974 23 H 4.945650 3.405962 3.574340 4.296012 5.166466 16 17 18 19 20 16 O 0.000000 17 C 1.440915 0.000000 18 H 2.061112 1.099643 0.000000 19 H 2.081661 1.099023 1.857975 0.000000 20 C 4.175099 4.548404 5.497890 4.811780 0.000000 21 H 5.166581 5.476404 6.374128 5.780937 1.080245 22 C 3.784296 4.548246 5.497765 4.811564 1.341401 23 H 4.545739 5.476143 6.373912 5.780581 2.157537 21 22 23 21 H 0.000000 22 C 2.157529 0.000000 23 H 2.600283 1.080243 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723548 1.1553938 1.0646100 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2801477350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000828 0.000000 0.000504 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106171252986 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016537238 -0.002869986 0.016537964 2 6 -0.024291881 0.004884826 -0.012678004 3 6 -0.024335217 -0.004907197 -0.012690345 4 6 0.016558419 0.002886835 0.016543811 5 1 0.000316710 0.001801303 0.000419454 6 1 0.000316518 -0.001801802 0.000421127 7 1 -0.001332861 -0.000278576 -0.000661097 8 1 -0.001329838 0.000277203 -0.000660506 9 6 -0.000343278 -0.000056709 -0.003097634 10 1 0.001340123 0.000185774 -0.002352574 11 1 0.000943944 0.000123101 0.001450633 12 6 -0.000345423 0.000047937 -0.003101180 13 1 0.001337491 -0.000189394 -0.002350223 14 1 0.000942529 -0.000122303 0.001447602 15 8 0.006259682 -0.000922733 -0.001818230 16 8 0.006261291 0.000931714 -0.001816377 17 6 0.005947527 0.000003265 -0.002286647 18 1 0.000548075 0.000000222 -0.000385301 19 1 0.000231248 0.000000274 -0.000159047 20 6 -0.003702357 -0.000133404 0.000400215 21 1 0.000915960 0.000433276 0.003218809 22 6 -0.003692912 0.000135861 0.000399300 23 1 0.000917016 -0.000429487 0.003218248 ------------------------------------------------------------------- Cartesian Forces: Max 0.024335217 RMS 0.006475773 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000055503 at pt 28 Maximum DWI gradient std dev = 0.010282149 at pt 49 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 = 0.51468 NET REACTION COORDINATE UP TO THIS POINT = 3.60599 # 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 -0.401528 -0.780332 -0.807215 2 6 0 0.846421 -1.294783 -0.006264 3 6 0 0.846867 1.294690 -0.007579 4 6 0 -0.401380 0.779757 -0.807833 5 1 0 -0.455651 -1.244603 -1.809850 6 1 0 -0.455672 1.243250 -1.810814 7 1 0 0.886313 2.400882 -0.013982 8 1 0 0.885484 -2.400998 -0.011458 9 6 0 0.725365 0.771322 1.446820 10 1 0 1.538437 1.168749 2.076377 11 1 0 -0.219949 1.159819 1.875026 12 6 0 0.725184 -0.769823 1.447597 13 1 0 1.538285 -1.166775 2.077421 14 1 0 -0.220133 -1.157666 1.876362 15 8 0 -1.656907 1.158688 -0.190355 16 8 0 -1.657226 -1.158659 -0.189757 17 6 0 -2.307169 0.000236 0.362820 18 1 0 -3.346693 0.000283 0.003420 19 1 0 -2.186934 0.000517 1.455278 20 6 0 2.044143 0.669821 -0.703024 21 1 0 2.778516 1.308621 -1.170625 22 6 0 2.043904 -0.671051 -0.702356 23 1 0 2.778035 -1.310591 -1.169323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569573 0.000000 3 C 2.550220 2.589473 0.000000 4 C 1.560090 2.550145 1.569612 0.000000 5 H 1.106234 2.225047 3.375314 2.259429 0.000000 6 H 2.259431 3.375420 2.225064 1.106230 2.487854 7 H 3.522481 3.695889 1.106914 2.217295 4.279670 8 H 2.217248 1.106917 3.695892 3.522420 2.523907 9 C 2.959424 2.528813 1.550468 2.520533 4.008074 10 H 3.984656 3.299283 2.199318 3.497552 4.990332 11 H 3.315354 3.271310 2.168060 2.715712 4.406259 12 C 2.520668 1.550481 2.528746 2.959275 3.497249 13 H 3.497619 2.199274 3.299105 3.984468 4.369522 14 H 2.716040 2.168091 3.271356 3.315322 3.694751 15 O 2.390876 3.509994 2.514117 1.449556 3.137131 16 O 1.449539 2.514050 3.510355 2.390946 2.018879 17 C 2.368488 3.429056 3.429394 2.368567 3.114200 18 H 3.152854 4.388564 4.388799 3.152869 3.632605 19 H 2.986013 3.607651 3.608155 2.986149 3.899837 20 C 2.845190 2.404097 1.519071 2.450236 3.337522 21 H 3.822103 3.444770 2.254804 3.243926 4.169820 22 C 2.450118 1.519063 2.404111 2.845239 2.793436 23 H 3.243750 2.254792 3.444785 3.822161 3.297173 6 7 8 9 10 6 H 0.000000 7 H 2.523814 0.000000 8 H 4.279828 4.801881 0.000000 9 C 3.497104 2.194382 3.495115 0.000000 10 H 4.369470 2.512572 4.186705 1.102441 0.000000 11 H 3.694312 2.516427 4.178543 1.108111 1.769900 12 C 4.008007 3.495075 2.194372 1.541146 2.194267 13 H 4.990236 4.186552 2.512543 2.194247 2.335524 14 H 4.406262 4.178623 2.516372 2.190769 2.923146 15 O 2.018911 2.835863 4.378027 2.916439 3.917703 16 O 3.136993 4.378449 2.835590 3.475623 4.556803 17 C 3.114131 4.012905 4.012361 3.311479 4.369254 18 H 3.632412 4.866367 4.865974 4.388572 5.433872 19 H 3.899873 4.167172 4.166335 3.012591 3.953343 20 C 2.793759 2.193609 3.354204 2.524144 2.868752 21 H 3.297588 2.472102 4.323021 3.369737 3.478560 22 C 3.337830 3.354198 2.193626 2.904813 3.370714 23 H 4.170188 4.323014 2.472122 3.923266 4.268289 11 12 13 14 15 11 H 0.000000 12 C 2.190774 0.000000 13 H 2.923250 1.102444 0.000000 14 H 2.317486 1.108100 1.769898 0.000000 15 O 2.516078 3.475111 4.556296 3.420692 0.000000 16 O 3.421174 2.916847 3.918093 2.516761 2.317347 17 C 2.826284 3.311328 4.369128 2.826175 1.439046 18 H 3.824129 4.388496 5.433831 3.824152 2.057870 19 H 2.321465 3.012294 3.953086 2.320993 2.080960 20 C 3.465913 2.904720 3.370438 3.888430 3.768234 21 H 4.276555 3.923160 4.267969 4.935442 4.544929 22 C 3.888446 2.524099 2.868546 3.465897 4.160059 23 H 4.935473 3.369702 3.478363 4.276516 5.169567 16 17 18 19 20 16 O 0.000000 17 C 1.439029 0.000000 18 H 2.057854 1.099900 0.000000 19 H 2.080966 1.099054 1.858206 0.000000 20 C 4.160158 4.529711 5.477998 4.796691 0.000000 21 H 5.169659 5.470604 6.372466 5.767339 1.079824 22 C 3.768141 4.529577 5.477897 4.796497 1.340872 23 H 4.544686 5.470377 6.372284 5.767014 2.162883 21 22 23 21 H 0.000000 22 C 2.162875 0.000000 23 H 2.619212 1.079823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882631 1.1698361 1.0735164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3724351295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001330 0.000000 0.000637 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111979560330 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.09D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.14D-06 Max=6.01D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.22D-06 Max=1.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.71D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001307660 0.000937038 0.002663360 2 6 -0.006622698 -0.001061183 -0.002524303 3 6 -0.006639739 0.001052565 -0.002528721 4 6 0.001303343 -0.000938538 0.002661926 5 1 0.000153587 0.000792484 0.000079519 6 1 0.000153199 -0.000792915 0.000080023 7 1 -0.000772618 0.000109297 -0.000332244 8 1 -0.000770543 -0.000109897 -0.000331861 9 6 0.001003931 0.000275726 -0.002034338 10 1 0.000651086 -0.000192908 -0.001497153 11 1 0.000936701 0.000082915 0.000719977 12 6 0.001001945 -0.000284027 -0.002034677 13 1 0.000650013 0.000190046 -0.001494352 14 1 0.000934549 -0.000082943 0.000718275 15 8 0.004002425 0.000163902 -0.000596176 16 8 0.004002702 -0.000154413 -0.000594575 17 6 0.003815596 0.000004398 -0.001129894 18 1 0.000355679 0.000000301 -0.000196333 19 1 0.000243331 0.000000338 -0.000089767 20 6 -0.002860567 0.000413289 0.002179199 21 1 -0.000000811 -0.000213917 0.002050999 22 6 -0.002849876 -0.000408553 0.002180783 23 1 0.000001103 0.000216995 0.002050331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006639739 RMS 0.001814612 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000043623 at pt 27 Maximum DWI gradient std dev = 0.037244001 at pt 38 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 -0.402628 -0.779810 -0.807805 2 6 0 0.847127 -1.295405 -0.005710 3 6 0 0.847575 1.295312 -0.007023 4 6 0 -0.402484 0.779233 -0.808425 5 1 0 -0.455656 -1.243868 -1.810027 6 1 0 -0.455678 1.242513 -1.810991 7 1 0 0.885737 2.401404 -0.014182 8 1 0 0.884909 -2.401520 -0.011658 9 6 0 0.725536 0.771361 1.446642 10 1 0 1.538905 1.168408 2.074820 11 1 0 -0.218683 1.159970 1.875542 12 6 0 0.725354 -0.769863 1.447419 13 1 0 1.538752 -1.166437 2.075868 14 1 0 -0.218870 -1.157817 1.876877 15 8 0 -1.656708 1.158709 -0.190400 16 8 0 -1.657027 -1.158680 -0.189801 17 6 0 -2.306884 0.000237 0.362728 18 1 0 -3.346374 0.000283 0.003247 19 1 0 -2.186653 0.000517 1.455172 20 6 0 2.043875 0.669895 -0.702778 21 1 0 2.778059 1.308185 -1.168205 22 6 0 2.043637 -0.671124 -0.702110 23 1 0 2.777580 -1.310151 -1.166904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571968 0.000000 3 C 2.551547 2.590718 0.000000 4 C 1.559042 2.551470 1.572015 0.000000 5 H 1.105717 2.226086 3.375895 2.258090 0.000000 6 H 2.258093 3.375999 2.226108 1.105711 2.486381 7 H 3.522760 3.697020 1.106773 2.218507 4.279299 8 H 2.218455 1.106776 3.697023 3.522698 2.524164 9 C 2.959969 2.528958 1.550020 2.521471 4.007774 10 H 3.984298 3.298110 2.197296 3.497649 4.988926 11 H 3.316162 3.271685 2.167781 2.717061 4.406587 12 C 2.521603 1.550034 2.528891 2.959822 3.497202 13 H 3.497715 2.197258 3.297934 3.984115 4.368505 14 H 2.717384 2.167813 3.271732 3.316130 3.695502 15 O 2.389929 3.510837 2.514701 1.448805 3.136574 16 O 1.448789 2.514631 3.511199 2.389996 2.018832 17 C 2.367449 3.429610 3.429950 2.367525 3.113793 18 H 3.151506 4.389116 4.389353 3.151517 3.632097 19 H 2.985419 3.607965 3.608470 2.985553 3.899535 20 C 2.845707 2.404269 1.518668 2.451079 3.337085 21 H 3.821829 3.443628 2.252837 3.244239 4.169151 22 C 2.450958 1.518662 2.404284 2.845759 2.793203 23 H 3.244061 2.252829 3.443643 3.821889 3.297243 6 7 8 9 10 6 H 0.000000 7 H 2.524072 0.000000 8 H 4.279456 4.802924 0.000000 9 C 3.497059 2.194701 3.495599 0.000000 10 H 4.368452 2.512138 4.186345 1.101736 0.000000 11 H 3.695065 2.516338 4.178953 1.107484 1.768869 12 C 4.007709 3.495559 2.194691 1.541223 2.193715 13 H 4.988834 4.186195 2.512112 2.193697 2.334845 14 H 4.406590 4.179033 2.516285 2.190601 2.922375 15 O 2.018864 2.835378 4.378013 2.916339 3.917047 16 O 3.136435 4.378434 2.835105 3.475573 4.556076 17 C 3.113723 4.012542 4.012000 3.311356 4.368750 18 H 3.631903 4.865845 4.865453 4.388439 5.433404 19 H 3.899571 4.166874 4.166037 3.012494 3.953191 20 C 2.793527 2.193985 3.354763 2.523553 2.866803 21 H 3.297657 2.471392 4.322444 3.367262 3.474514 22 C 3.337394 3.354759 2.194002 2.904356 3.368971 23 H 4.169520 4.322439 2.471413 3.920994 4.264545 11 12 13 14 15 11 H 0.000000 12 C 2.190605 0.000000 13 H 2.922478 1.101742 0.000000 14 H 2.317787 1.107475 1.768871 0.000000 15 O 2.517147 3.475063 4.555572 3.421594 0.000000 16 O 3.422077 2.916746 3.917437 2.517827 2.317390 17 C 2.827397 3.311205 4.368626 2.827285 1.439006 18 H 3.825286 4.388362 5.433364 3.825306 2.057771 19 H 2.322488 3.012197 3.952934 2.322013 2.080903 20 C 3.465122 2.904263 3.368699 3.887822 3.767729 21 H 4.273970 3.920888 4.264228 4.933079 4.543743 22 C 3.887838 2.523508 2.866601 3.465109 4.159650 23 H 4.933109 3.367228 3.474323 4.273935 5.168340 16 17 18 19 20 16 O 0.000000 17 C 1.438990 0.000000 18 H 2.057755 1.099893 0.000000 19 H 2.080909 1.099040 1.858235 0.000000 20 C 4.159748 4.529111 5.477374 4.796059 0.000000 21 H 5.168431 5.469107 6.371152 5.765455 1.078454 22 C 3.767636 4.528978 5.477274 4.795865 1.341019 23 H 4.543502 5.468882 6.370973 5.765132 2.162017 21 22 23 21 H 0.000000 22 C 2.162009 0.000000 23 H 2.618336 1.078453 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882008 1.1699271 1.0735080 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3841169941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000023 0.000000 0.000020 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111991528791 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.002424733 0.000343252 0.003194904 2 6 -0.007658322 -0.000565366 -0.003241521 3 6 -0.007678349 0.000555627 -0.003247490 4 6 0.002424030 -0.000343180 0.003194716 5 1 0.000132684 0.000640858 -0.000093368 6 1 0.000132259 -0.000641453 -0.000093151 7 1 -0.000736264 0.000081282 -0.000315616 8 1 -0.000734242 -0.000081993 -0.000315279 9 6 0.001077405 0.000152705 -0.002198305 10 1 0.000924679 -0.000086750 -0.001158850 11 1 0.000655252 0.000160516 0.000798199 12 6 0.001075197 -0.000161908 -0.002198146 13 1 0.000922632 0.000084573 -0.001157054 14 1 0.000654069 -0.000160081 0.000796313 15 8 0.003739525 0.000262913 -0.000508798 16 8 0.003739799 -0.000253656 -0.000507046 17 6 0.003593877 0.000004279 -0.001017979 18 1 0.000331111 0.000000277 -0.000183246 19 1 0.000242172 0.000000361 -0.000080326 20 6 -0.003121332 0.000041018 0.002529667 21 1 0.000484276 0.000152561 0.001635889 22 6 -0.003110922 -0.000035804 0.002530686 23 1 0.000485732 -0.000150030 0.001635799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007678349 RMS 0.001990376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003461 Magnitude of corrector gradient = 0.0165088566 Magnitude of analytic gradient = 0.0165333086 Magnitude of difference = 0.0000981245 Angle between gradients (degrees)= 0.3296 Pt 8 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035260 at pt 30 Maximum DWI gradient std dev = 0.052710720 at pt 65 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 = 0.50731 NET REACTION COORDINATE UP TO THIS POINT = 4.11329 # OF POINTS ALONG THE PATH = 8 # 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 -0.403980 -0.778957 -0.812584 2 6 0 0.822862 -1.301763 -0.015258 3 6 0 0.823229 1.301636 -0.016590 4 6 0 -0.403859 0.778348 -0.813224 5 1 0 -0.458596 -1.229964 -1.822212 6 1 0 -0.458644 1.228532 -1.823207 7 1 0 0.851878 2.408448 -0.027309 8 1 0 0.851172 -2.408594 -0.024796 9 6 0 0.737205 0.772412 1.438243 10 1 0 1.585981 1.161776 2.027673 11 1 0 -0.182718 1.165675 1.910979 12 6 0 0.737001 -0.770982 1.439023 13 1 0 1.585703 -1.159953 2.028812 14 1 0 -0.182987 -1.163521 1.912208 15 8 0 -1.648633 1.160935 -0.190954 16 8 0 -1.648954 -1.160866 -0.190331 17 6 0 -2.292832 0.000267 0.362733 18 1 0 -3.333430 0.000305 0.006282 19 1 0 -2.167004 0.000559 1.454540 20 6 0 2.033066 0.670308 -0.682240 21 1 0 2.798540 1.308349 -1.097834 22 6 0 2.032886 -0.671484 -0.681552 23 1 0 2.798176 -1.310171 -1.096498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553768 0.000000 3 C 2.543328 2.603399 0.000000 4 C 1.557305 2.543316 1.553770 0.000000 5 H 1.107131 2.216387 3.363383 2.248192 0.000000 6 H 2.248191 3.363529 2.216395 1.107128 2.458496 7 H 3.514738 3.710343 1.107234 2.202672 4.263456 8 H 2.202664 1.107234 3.710344 3.514729 2.517015 9 C 2.962308 2.534207 1.550489 2.524117 4.008742 10 H 3.974097 3.290128 2.186404 3.489581 4.972155 11 H 3.353855 3.287830 2.178517 2.760472 4.444311 12 C 2.524209 1.550495 2.534164 2.962195 3.503679 13 H 3.489631 2.186380 3.290054 3.973982 4.360555 14 H 2.760655 2.178525 3.287816 3.353748 3.745166 15 O 2.387208 3.493427 2.481995 1.443279 3.129470 16 O 1.443264 2.482010 3.493678 2.387217 2.021079 17 C 2.357185 3.397898 3.398129 2.357224 3.106746 18 H 3.139979 4.355526 4.355663 3.139957 3.622378 19 H 2.975860 3.577100 3.577502 2.975969 3.894861 20 C 2.838407 2.408012 1.518344 2.442833 3.334509 21 H 3.833321 3.447892 2.251885 3.258414 4.192456 22 C 2.442752 1.518340 2.408038 2.838499 2.796513 23 H 3.258312 2.251891 3.447919 3.833429 3.337612 6 7 8 9 10 6 H 0.000000 7 H 2.516926 0.000000 8 H 4.263635 4.817042 0.000000 9 C 3.503592 2.199456 3.503180 0.000000 10 H 4.360530 2.513175 4.183313 1.104288 0.000000 11 H 3.744893 2.524249 4.194228 1.106523 1.772549 12 C 4.008711 3.503155 2.199448 1.543394 2.191536 13 H 4.972149 4.183254 2.513154 2.191519 2.321729 14 H 4.444236 4.194238 2.524218 2.195276 2.923968 15 O 2.021112 2.799218 4.360982 2.915039 3.922376 16 O 3.129272 4.361277 2.799081 3.476143 4.558400 17 C 3.106640 3.980034 3.979642 3.306668 4.377935 18 H 3.622150 4.828777 4.828524 4.383689 5.443862 19 H 3.894873 4.136116 4.135436 3.005071 3.970114 20 C 2.796790 2.201197 3.362848 2.487193 2.790171 21 H 3.337930 2.479058 4.331203 3.311800 3.355678 22 C 3.334840 3.362855 2.201210 2.873528 3.301586 23 H 4.192850 4.331207 2.479093 3.874231 4.164178 11 12 13 14 15 11 H 0.000000 12 C 2.195282 0.000000 13 H 2.923994 1.104285 0.000000 14 H 2.329197 1.106513 1.772533 0.000000 15 O 2.562625 3.475683 4.557939 3.460420 0.000000 16 O 3.460945 2.915404 3.922703 2.563150 2.321801 17 C 2.864929 3.306526 4.377781 2.864738 1.438302 18 H 3.861727 4.383610 5.443776 3.861649 2.055360 19 H 2.345895 3.004789 3.969809 2.345392 2.079142 20 C 3.446719 2.873475 3.301484 3.873627 3.746596 21 H 4.238067 3.874171 4.164061 4.905100 4.541091 22 C 3.873664 2.487178 2.790098 3.446707 4.141501 23 H 4.905145 3.311801 3.355624 4.238059 5.167250 16 17 18 19 20 16 O 0.000000 17 C 1.438294 0.000000 18 H 2.055343 1.099955 0.000000 19 H 2.079154 1.099034 1.859570 0.000000 20 C 4.141551 4.500480 5.451811 4.759725 0.000000 21 H 5.167280 5.455859 6.366404 5.734244 1.079706 22 C 3.746563 4.500402 5.451767 4.759581 1.341793 23 H 4.540968 5.455727 6.366322 5.734005 2.163169 21 22 23 21 H 0.000000 22 C 2.163159 0.000000 23 H 2.618520 1.079707 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9943957 1.1820486 1.0792194 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9984382425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001882 -0.000001 0.000794 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113518250854 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.37D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.26D-06 Max=9.46D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434504 0.000127390 -0.000915009 2 6 -0.000390768 -0.000293118 -0.000167770 3 6 -0.000393442 0.000292258 -0.000165852 4 6 -0.000435899 -0.000130624 -0.000917646 5 1 -0.000044595 0.000005595 -0.000018387 6 1 -0.000044573 -0.000006104 -0.000018343 7 1 -0.000086210 -0.000031675 -0.000020425 8 1 -0.000085620 0.000031410 -0.000020870 9 6 0.000670813 0.000307669 0.000055878 10 1 -0.000344822 -0.000189018 -0.000469578 11 1 0.000646270 -0.000143522 -0.000119661 12 6 0.000668955 -0.000309955 0.000054819 13 1 -0.000342669 0.000186991 -0.000467365 14 1 0.000643190 0.000142206 -0.000119243 15 8 -0.000107783 0.000076005 -0.000098234 16 8 -0.000107652 -0.000073238 -0.000093756 17 6 0.000507149 0.000002091 0.000409370 18 1 0.000022193 0.000000141 0.000107344 19 1 0.000127179 0.000000279 0.000019363 20 6 0.000248891 0.000387140 0.000879323 21 1 -0.000483783 -0.000429347 0.000602277 22 6 0.000251704 -0.000384056 0.000881141 23 1 -0.000484025 0.000431482 0.000602625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917646 RMS 0.000369732 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002465 at pt 21 Maximum DWI gradient std dev = 0.169056150 at pt 37 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 -0.403742 -0.778894 -0.812126 2 6 0 0.823942 -1.301673 -0.014770 3 6 0 0.824313 1.301548 -0.016100 4 6 0 -0.403620 0.778287 -0.812766 5 1 0 -0.458214 -1.230157 -1.821521 6 1 0 -0.458262 1.228730 -1.822513 7 1 0 0.853379 2.408244 -0.026546 8 1 0 0.852667 -2.408388 -0.024033 9 6 0 0.736668 0.772403 1.438472 10 1 0 1.583523 1.161694 2.028506 11 1 0 -0.182825 1.165650 1.909619 12 6 0 0.736465 -0.770967 1.439252 13 1 0 1.583252 -1.159866 2.029647 14 1 0 -0.183099 -1.163494 1.910852 15 8 0 -1.648879 1.160865 -0.190882 16 8 0 -1.649200 -1.160798 -0.190262 17 6 0 -2.293495 0.000265 0.362453 18 1 0 -3.333879 0.000303 0.005384 19 1 0 -2.168356 0.000555 1.454328 20 6 0 2.033190 0.670321 -0.683331 21 1 0 2.796956 1.307967 -1.098803 22 6 0 2.033006 -0.671501 -0.682645 23 1 0 2.796584 -1.309791 -1.097471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554440 0.000000 3 C 2.543623 2.603222 0.000000 4 C 1.557181 2.543608 1.554445 0.000000 5 H 1.107015 2.216616 3.363622 2.248202 0.000000 6 H 2.248201 3.363766 2.216626 1.107011 2.458887 7 H 3.515016 3.710052 1.107126 2.203395 4.263821 8 H 2.203385 1.107126 3.710053 3.515004 2.517459 9 C 2.961799 2.534032 1.550309 2.523562 4.008184 10 H 3.972945 3.289394 2.185491 3.488347 4.971151 11 H 3.352305 3.287025 2.177427 2.758655 4.442649 12 C 2.523656 1.550316 2.533987 2.961683 3.502963 13 H 3.488404 2.185475 3.289320 3.972834 4.359360 14 H 2.758843 2.177440 3.287013 3.352199 3.743092 15 O 2.387253 3.494275 2.483349 1.443529 3.129481 16 O 1.443514 2.483359 3.494531 2.387264 2.020956 17 C 2.357518 3.399375 3.399613 2.357559 3.106756 18 H 3.140251 4.356951 4.357093 3.140230 3.622300 19 H 2.976276 3.578812 3.579219 2.976386 3.894922 20 C 2.838212 2.407907 1.518231 2.442632 3.333825 21 H 3.831662 3.446467 2.250246 3.256695 4.190528 22 C 2.442548 1.518226 2.407934 2.838303 2.795588 23 H 3.256587 2.250250 3.446492 3.831766 3.335311 6 7 8 9 10 6 H 0.000000 7 H 2.517370 0.000000 8 H 4.264000 4.816633 0.000000 9 C 3.502873 2.199063 3.502828 0.000000 10 H 4.359326 2.512018 4.182410 1.103109 0.000000 11 H 3.742813 2.523191 4.193447 1.105482 1.770349 12 C 4.008151 3.502801 2.199057 1.543370 2.190869 13 H 4.971147 4.182350 2.512004 2.190857 2.321560 14 H 4.442574 4.193460 2.523163 2.194723 2.922549 15 O 2.020988 2.800760 4.361782 2.914882 3.920983 16 O 3.129284 4.362083 2.800616 3.475975 4.557126 17 C 3.106651 3.981520 3.981120 3.306948 4.376747 18 H 3.622073 4.830355 4.830096 4.383975 5.442674 19 H 3.894935 4.137733 4.137045 3.005856 3.969197 20 C 2.795870 2.200839 3.362553 2.488661 2.792437 21 H 3.335638 2.477465 4.329744 3.312005 3.357659 22 C 3.334156 3.362560 2.200852 2.874802 3.303479 23 H 4.190918 4.329746 2.477499 3.874247 4.165511 11 12 13 14 15 11 H 0.000000 12 C 2.194727 0.000000 13 H 2.922577 1.103113 0.000000 14 H 2.329144 1.105477 1.770345 0.000000 15 O 2.561531 3.475512 4.556667 3.459544 0.000000 16 O 3.460074 2.915249 3.921319 2.562057 2.321663 17 C 2.864746 3.306804 4.376598 2.864550 1.438298 18 H 3.861772 4.383895 5.442593 3.861690 2.055395 19 H 2.346715 3.005571 3.968896 2.346204 2.079156 20 C 3.446659 2.874746 3.303374 3.873577 3.747102 21 H 4.236738 3.874186 4.165390 4.903761 4.539979 22 C 3.873611 2.488646 2.792366 3.446651 4.141941 23 H 4.903802 3.312006 3.357606 4.236734 5.166061 16 17 18 19 20 16 O 0.000000 17 C 1.438290 0.000000 18 H 2.055378 1.099954 0.000000 19 H 2.079168 1.099022 1.859538 0.000000 20 C 4.141993 4.501426 5.452401 4.761424 0.000000 21 H 5.166096 5.455093 6.365246 5.734294 1.078215 22 C 3.747065 4.501345 5.452354 4.761277 1.341822 23 H 4.539848 5.454954 6.365156 5.734048 2.162204 21 22 23 21 H 0.000000 22 C 2.162198 0.000000 23 H 2.617758 1.078214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9943413 1.1817768 1.0790847 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0005925225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000077 0.000000 -0.000018 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113504400026 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000387071 0.000009816 -0.000768889 2 6 -0.000895863 -0.000227791 -0.000425849 3 6 -0.000899708 0.000226329 -0.000425888 4 6 -0.000388034 -0.000012633 -0.000770750 5 1 -0.000045262 -0.000001448 -0.000061599 6 1 -0.000045232 0.000000970 -0.000061870 7 1 -0.000117142 0.000019399 -0.000048678 8 1 -0.000116530 -0.000019508 -0.000048933 9 6 0.000787900 0.000045883 -0.000358651 10 1 0.000168335 -0.000016535 -0.000157925 11 1 0.000151242 0.000010394 0.000112414 12 6 0.000785871 -0.000050997 -0.000358554 13 1 0.000167715 0.000015690 -0.000157491 14 1 0.000150712 -0.000010514 0.000111902 15 8 0.000078035 0.000085506 -0.000124634 16 8 0.000077831 -0.000082641 -0.000120184 17 6 0.000594889 0.000002227 0.000378174 18 1 0.000026348 0.000000141 0.000101785 19 1 0.000128988 0.000000309 0.000022698 20 6 -0.000191518 0.000020204 0.001312371 21 1 0.000078211 -0.000010913 0.000268036 22 6 -0.000188490 -0.000015555 0.001314142 23 1 0.000078773 0.000011669 0.000268374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314142 RMS 0.000371957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000088 Magnitude of corrector gradient = 0.0030922763 Magnitude of analytic gradient = 0.0030897047 Magnitude of difference = 0.0000051451 Angle between gradients (degrees)= 0.0826 Pt 9 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 21 Maximum DWI gradient std dev = 0.201627042 at pt 32 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 = 0.47813 NET REACTION COORDINATE UP TO THIS POINT = 4.59142 # OF POINTS ALONG THE PATH = 9 # 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 -0.407203 -0.779036 -0.821876 2 6 0 0.815573 -1.302465 -0.018709 3 6 0 0.815863 1.302304 -0.019960 4 6 0 -0.407063 0.778372 -0.822570 5 1 0 -0.459969 -1.231661 -1.830582 6 1 0 -0.459829 1.230105 -1.831676 7 1 0 0.841328 2.409092 -0.031965 8 1 0 0.840786 -2.409270 -0.029641 9 6 0 0.738228 0.772694 1.435367 10 1 0 1.593736 1.160068 2.015108 11 1 0 -0.173383 1.167746 1.918666 12 6 0 0.738040 -0.771432 1.436106 13 1 0 1.593447 -1.158457 2.016230 14 1 0 -0.173670 -1.165798 1.919776 15 8 0 -1.655887 1.158131 -0.205646 16 8 0 -1.656148 -1.158016 -0.204728 17 6 0 -2.267845 0.000356 0.392199 18 1 0 -3.328982 0.000349 0.097188 19 1 0 -2.076593 0.000766 1.476477 20 6 0 2.034374 0.670490 -0.667960 21 1 0 2.808779 1.307536 -1.064624 22 6 0 2.034231 -0.671549 -0.667307 23 1 0 2.808498 -1.309148 -1.063349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553782 0.000000 3 C 2.543804 2.604770 0.000000 4 C 1.557408 2.543800 1.553781 0.000000 5 H 1.106861 2.216958 3.365572 2.249249 0.000000 6 H 2.249247 3.365622 2.216962 1.106861 2.461766 7 H 3.513823 3.711671 1.107146 2.200633 4.264209 8 H 2.200631 1.107146 3.711671 3.513820 2.514382 9 C 2.969011 2.535075 1.550642 2.531799 4.014915 10 H 3.976476 3.287252 2.183305 3.493037 4.972666 11 H 3.369748 3.291414 2.180593 2.778596 4.460510 12 C 2.531822 1.550644 2.535067 2.968968 3.509742 13 H 3.493051 2.183301 3.287256 3.976448 4.361174 14 H 2.778629 2.180597 3.291395 3.369678 3.761847 15 O 2.385701 3.492506 2.482905 1.443737 3.127578 16 O 1.443731 2.482916 3.492585 2.385695 2.019819 17 C 2.354447 3.372485 3.372567 2.354461 3.118820 18 H 3.160524 4.346044 4.346097 3.160520 3.669521 19 H 2.945739 3.506939 3.507083 2.945780 3.881880 20 C 2.843609 2.408226 1.517848 2.448705 3.345387 21 H 3.841256 3.446580 2.250125 3.268064 4.209385 22 C 2.448683 1.517847 2.408230 2.843641 2.808553 23 H 3.268037 2.250126 3.446583 3.841295 3.358203 6 7 8 9 10 6 H 0.000000 7 H 2.514355 0.000000 8 H 4.264268 4.818363 0.000000 9 C 3.509721 2.200340 3.504521 0.000000 10 H 4.361168 2.513302 4.181879 1.103654 0.000000 11 H 3.761782 2.524984 4.197557 1.104844 1.769766 12 C 4.014902 3.504517 2.200338 1.544126 2.190469 13 H 4.972681 4.181889 2.513289 2.190467 2.318526 14 H 4.460451 4.197542 2.524989 2.196352 2.922750 15 O 2.019829 2.798420 4.357834 2.928016 3.935963 16 O 3.127500 4.357923 2.798388 3.485769 4.567596 17 C 3.118786 3.955868 3.955735 3.274322 4.346330 18 H 3.669449 4.817698 4.817605 4.350798 5.408931 19 H 3.881891 4.073045 4.072809 2.919038 3.886569 20 C 2.808639 2.202405 3.364079 2.472736 2.762735 21 H 3.358298 2.480055 4.331147 3.289862 3.314034 22 C 3.345501 3.364079 2.202409 2.861241 3.277836 23 H 4.209524 4.331146 2.480063 3.855343 4.129113 11 12 13 14 15 11 H 0.000000 12 C 2.196353 0.000000 13 H 2.922743 1.103654 0.000000 14 H 2.333544 1.104842 1.769762 0.000000 15 O 2.590485 3.485606 4.567438 3.480666 0.000000 16 O 3.480885 2.928125 3.936054 2.590621 2.316147 17 C 2.842477 3.274255 4.346251 2.842354 1.439568 18 H 3.826017 4.350749 5.408869 3.825928 2.057040 19 H 2.275869 2.918917 3.886428 2.275632 2.084712 20 C 3.436872 2.861243 3.277856 3.865720 3.750941 21 H 4.220527 3.855349 4.129142 4.890708 4.549001 22 C 3.865724 2.472738 2.762742 3.436874 4.144615 23 H 4.890709 3.289865 3.314041 4.220534 5.172414 16 17 18 19 20 16 O 0.000000 17 C 1.439555 0.000000 18 H 2.057021 1.101383 0.000000 19 H 2.084706 1.101016 1.863040 0.000000 20 C 4.144631 4.481307 5.458950 4.684783 0.000000 21 H 5.172421 5.440879 6.382057 5.659655 1.078365 22 C 3.750937 4.481280 5.458934 4.684730 1.342039 23 H 4.548971 5.440835 6.382029 5.659568 2.162075 21 22 23 21 H 0.000000 22 C 2.162074 0.000000 23 H 2.616684 1.078365 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9945123 1.1843961 1.0817665 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1329909464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001480 -0.000001 0.001680 Rot= 1.000000 -0.000002 -0.000405 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113665482289 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.14D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071699 -0.000010424 -0.000029426 2 6 0.000026293 0.000011339 -0.000029755 3 6 0.000025567 -0.000011527 -0.000029326 4 6 -0.000072299 0.000011078 -0.000029980 5 1 0.000008216 0.000009175 -0.000001555 6 1 0.000008471 -0.000009331 -0.000001483 7 1 0.000004570 -0.000009612 -0.000000043 8 1 0.000004730 0.000009513 -0.000000151 9 6 -0.000001870 0.000021907 0.000030891 10 1 -0.000023092 -0.000008579 -0.000015976 11 1 0.000021744 -0.000008426 -0.000004280 12 6 -0.000001614 -0.000022416 0.000030515 13 1 -0.000022889 0.000008499 -0.000015851 14 1 0.000021474 0.000008148 -0.000004341 15 8 -0.000409387 -0.000596843 0.000445800 16 8 -0.000406919 0.000592334 0.000444635 17 6 0.000048876 0.000003806 -0.000044488 18 1 0.001077540 0.000000701 0.000235503 19 1 -0.000117748 0.000000261 -0.001074432 20 6 0.000015993 0.000048396 -0.000012567 21 1 -0.000076041 -0.000049178 0.000059565 22 6 0.000016067 -0.000048121 -0.000012738 23 1 -0.000075984 0.000049302 0.000059484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077540 RMS 0.000237036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005894 at pt 31 Maximum DWI gradient std dev = 0.773709359 at pt 60 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 -0.407470 -0.779010 -0.821328 2 6 0 0.815820 -1.302457 -0.018972 3 6 0 0.816116 1.302300 -0.020236 4 6 0 -0.407334 0.778350 -0.822017 5 1 0 -0.461021 -1.231553 -1.830003 6 1 0 -0.460910 1.230006 -1.831087 7 1 0 0.841608 2.409075 -0.032264 8 1 0 0.841055 -2.409249 -0.029913 9 6 0 0.739101 0.772706 1.435176 10 1 0 1.594717 1.160149 2.014572 11 1 0 -0.172438 1.167579 1.918679 12 6 0 0.738899 -0.771423 1.435921 13 1 0 1.594398 -1.158526 2.015717 14 1 0 -0.172753 -1.165588 1.919787 15 8 0 -1.655120 1.158345 -0.203075 16 8 0 -1.655389 -1.158239 -0.202197 17 6 0 -2.270617 0.000347 0.388251 18 1 0 -3.327729 0.000350 0.085716 19 1 0 -2.087984 0.000743 1.472098 20 6 0 2.034244 0.670484 -0.668753 21 1 0 2.808477 1.307520 -1.065253 22 6 0 2.034100 -0.671553 -0.668089 23 1 0 2.808194 -1.309149 -1.063956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553773 0.000000 3 C 2.543770 2.604758 0.000000 4 C 1.557360 2.543766 1.553772 0.000000 5 H 1.106837 2.217022 3.365524 2.249139 0.000000 6 H 2.249137 3.365586 2.217026 1.106836 2.461560 7 H 3.513788 3.711646 1.107134 2.200644 4.264140 8 H 2.200644 1.107134 3.711646 3.513786 2.514497 9 C 2.968882 2.535101 1.550686 2.531653 4.014816 10 H 3.976358 3.287311 2.183316 3.492881 4.972631 11 H 3.369286 3.291234 2.180546 2.778145 4.460015 12 C 2.531678 1.550687 2.535091 2.968827 3.509671 13 H 3.492898 2.183314 3.287324 3.976325 4.361152 14 H 2.778173 2.180549 3.291205 3.369186 3.761433 15 O 2.385836 3.492133 2.482169 1.443764 3.128000 16 O 1.443759 2.482186 3.492235 2.385832 2.020308 17 C 2.354102 3.374792 3.374888 2.354115 3.116547 18 H 3.155637 4.344798 4.344854 3.155625 3.661363 19 H 2.948210 3.514783 3.514956 2.948257 3.881937 20 C 2.843639 2.408168 1.517762 2.448761 3.345534 21 H 3.841279 3.446355 2.249797 3.268122 4.209674 22 C 2.448734 1.517762 2.408173 2.843680 2.808786 23 H 3.268090 2.249798 3.446360 3.841329 3.358663 6 7 8 9 10 6 H 0.000000 7 H 2.514462 0.000000 8 H 4.264214 4.818325 0.000000 9 C 3.509647 2.200361 3.504529 0.000000 10 H 4.361144 2.513270 4.181929 1.103581 0.000000 11 H 3.761364 2.525031 4.197365 1.104809 1.769770 12 C 4.014798 3.504524 2.200359 1.544129 2.190487 13 H 4.972653 4.181950 2.513252 2.190484 2.318676 14 H 4.459929 4.197338 2.525040 2.196204 2.922668 15 O 2.020321 2.797705 4.357592 2.926582 3.934387 16 O 3.127903 4.357706 2.797667 3.484699 4.566419 17 C 3.116499 3.957871 3.957716 3.278871 4.350962 18 H 3.661262 4.816560 4.816462 4.353928 5.412587 19 H 3.881944 4.079911 4.079628 2.930819 3.898819 20 C 2.808893 2.202317 3.364012 2.472724 2.762823 21 H 3.358779 2.479731 4.330941 3.289450 3.313646 22 C 3.345679 3.364013 2.202321 2.861229 3.277936 23 H 4.209850 4.330941 2.479739 3.854988 4.128837 11 12 13 14 15 11 H 0.000000 12 C 2.196205 0.000000 13 H 2.922651 1.103581 0.000000 14 H 2.333167 1.104808 1.769767 0.000000 15 O 2.588488 3.484486 4.566213 3.479170 0.000000 16 O 3.479467 2.926717 3.934496 2.588644 2.316585 17 C 2.847278 3.278784 4.350859 2.847111 1.438563 18 H 3.831193 4.353866 5.412508 3.831071 2.054744 19 H 2.286975 2.930668 3.898636 2.286671 2.081735 20 C 3.436765 2.861236 3.277976 3.865558 3.750504 21 H 4.220105 3.855000 4.128892 4.890241 4.548549 22 C 3.865564 2.472728 2.762842 3.436768 4.144287 23 H 4.890242 3.289456 3.313665 4.220116 5.172120 16 17 18 19 20 16 O 0.000000 17 C 1.438560 0.000000 18 H 2.054737 1.099552 0.000000 19 H 2.081740 1.099127 1.859846 0.000000 20 C 4.144309 4.483099 5.456104 4.693034 0.000000 21 H 5.172130 5.442294 6.378593 5.667552 1.078175 22 C 3.750500 4.483068 5.456088 4.692970 1.342037 23 H 4.548514 5.442243 6.378565 5.667447 2.161974 21 22 23 21 H 0.000000 22 C 2.161973 0.000000 23 H 2.616669 1.078175 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9951966 1.1842648 1.0813924 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1403699840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000101 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669859323 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000002803 -0.000002775 -0.000021387 2 6 -0.000011630 0.000000196 -0.000002661 3 6 -0.000012039 -0.000000388 -0.000002129 4 6 -0.000002684 0.000002588 -0.000021703 5 1 0.000000998 -0.000000112 -0.000001480 6 1 0.000001103 0.000000059 -0.000001515 7 1 -0.000000961 -0.000000196 -0.000000059 8 1 -0.000000894 0.000000178 -0.000000152 9 6 -0.000023041 0.000000404 -0.000001170 10 1 -0.000002458 -0.000000364 -0.000000209 11 1 -0.000001663 0.000000197 -0.000000183 12 6 -0.000022615 -0.000001304 -0.000001454 13 1 -0.000002390 0.000000303 -0.000000252 14 1 -0.000001611 -0.000000334 -0.000000210 15 8 -0.000031175 -0.000033661 -0.000045811 16 8 -0.000030630 0.000033845 -0.000043460 17 6 0.000097544 0.000000628 0.000096363 18 1 0.000034099 0.000000045 0.000025517 19 1 0.000016438 0.000000106 -0.000022644 20 6 -0.000001033 0.000001103 0.000018706 21 1 -0.000000828 -0.000000819 0.000003825 22 6 -0.000000920 -0.000000600 0.000018300 23 1 -0.000000808 0.000000898 0.000003765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097544 RMS 0.000021742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001997 Magnitude of corrector gradient = 0.0001856145 Magnitude of analytic gradient = 0.0001806035 Magnitude of difference = 0.0000555321 Angle between gradients (degrees)= 17.3735 Pt 10 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001542 at pt 64 Maximum DWI gradient std dev = 0.997361283 at pt 116 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407377 -0.779009 -0.821388 2 6 0 0.815844 -1.302461 -0.018938 3 6 0 0.816136 1.302301 -0.020193 4 6 0 -0.407239 0.778347 -0.822080 5 1 0 -0.460938 -1.231568 -1.830049 6 1 0 -0.460809 1.230017 -1.831138 7 1 0 0.841623 2.409076 -0.032219 8 1 0 0.841080 -2.409253 -0.029887 9 6 0 0.738879 0.772700 1.435209 10 1 0 1.594389 1.160147 2.014750 11 1 0 -0.172750 1.167561 1.918550 12 6 0 0.738683 -0.771432 1.435949 13 1 0 1.594081 -1.158537 2.015884 14 1 0 -0.173055 -1.165596 1.919652 15 8 0 -1.654961 1.158362 -0.203027 16 8 0 -1.655226 -1.158251 -0.202126 17 6 0 -2.270710 0.000354 0.387903 18 1 0 -3.327577 0.000352 0.084746 19 1 0 -2.088758 0.000760 1.471784 20 6 0 2.034367 0.670488 -0.668504 21 1 0 2.808680 1.307524 -1.064849 22 6 0 2.034224 -0.671549 -0.667846 23 1 0 2.808401 -1.309140 -1.063565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553770 0.000000 3 C 2.543767 2.604762 0.000000 4 C 1.557356 2.543763 1.553769 0.000000 5 H 1.106831 2.217053 3.365559 2.249143 0.000000 6 H 2.249140 3.365614 2.217056 1.106830 2.461585 7 H 3.513783 3.711650 1.107134 2.200639 4.264170 8 H 2.200639 1.107133 3.711650 3.513781 2.514512 9 C 2.968827 2.535105 1.550690 2.531595 4.014793 10 H 3.976314 3.287317 2.183318 3.492834 4.972640 11 H 3.369191 3.291228 2.180544 2.778044 4.459917 12 C 2.531617 1.550691 2.535097 2.968779 3.509638 13 H 3.492849 2.183315 3.287329 3.976285 4.361151 14 H 2.778068 2.180547 3.291202 3.369103 3.761314 15 O 2.385843 3.492051 2.482029 1.443763 3.128044 16 O 1.443758 2.482044 3.492141 2.385839 2.020354 17 C 2.354104 3.374858 3.374941 2.354116 3.116444 18 H 3.155321 4.344653 4.344702 3.155310 3.660831 19 H 2.948512 3.515302 3.515453 2.948553 3.882078 20 C 2.843682 2.408165 1.517756 2.448807 3.345676 21 H 3.841343 3.446352 2.249793 3.268195 4.209860 22 C 2.448783 1.517755 2.408169 2.843717 2.808944 23 H 3.268167 2.249794 3.446356 3.841386 3.358882 6 7 8 9 10 6 H 0.000000 7 H 2.514482 0.000000 8 H 4.264235 4.818329 0.000000 9 C 3.509617 2.200370 3.504536 0.000000 10 H 4.361143 2.513277 4.181941 1.103576 0.000000 11 H 3.761255 2.525037 4.197362 1.104808 1.769771 12 C 4.014777 3.504532 2.200368 1.544132 2.190489 13 H 4.972659 4.181959 2.513261 2.190486 2.318685 14 H 4.459841 4.197339 2.525046 2.196201 2.922667 15 O 2.020366 2.797569 4.357531 2.926265 3.934058 16 O 3.127960 4.357631 2.797537 3.484419 4.566126 17 C 3.116401 3.957911 3.957776 3.278871 4.350948 18 H 3.660743 4.816415 4.816330 4.353887 5.412558 19 H 3.882085 4.080336 4.080089 2.931341 3.899303 20 C 2.809038 2.202314 3.364010 2.472719 2.762824 21 H 3.358983 2.479729 4.330938 3.289438 3.313631 22 C 3.345802 3.364011 2.202317 2.861226 3.277940 23 H 4.210014 4.330937 2.479736 3.854977 4.128828 11 12 13 14 15 11 H 0.000000 12 C 2.196202 0.000000 13 H 2.922652 1.103577 0.000000 14 H 2.333157 1.104808 1.769769 0.000000 15 O 2.588073 3.484233 4.565946 3.478878 0.000000 16 O 3.479138 2.926383 3.934154 2.588209 2.316614 17 C 2.847225 3.278796 4.350858 2.847077 1.438516 18 H 3.831206 4.353833 5.412489 3.831099 2.054615 19 H 2.287381 2.931209 3.899143 2.287113 2.081637 20 C 3.436756 2.861232 3.277975 3.865548 3.750444 21 H 4.220093 3.854988 4.128877 4.890226 4.548525 22 C 3.865554 2.472723 2.762842 3.436759 4.144240 23 H 4.890226 3.289443 3.313648 4.220103 5.172107 16 17 18 19 20 16 O 0.000000 17 C 1.438514 0.000000 18 H 2.054608 1.099486 0.000000 19 H 2.081641 1.099047 1.859716 0.000000 20 C 4.144259 4.483164 5.455905 4.693562 0.000000 21 H 5.172117 5.442370 6.378394 5.668072 1.078177 22 C 3.750442 4.483137 5.455891 4.693506 1.342037 23 H 4.548495 5.442325 6.378370 5.667980 2.161973 21 22 23 21 H 0.000000 22 C 2.161972 0.000000 23 H 2.616664 1.078177 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9952605 1.1843082 1.0814041 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1431313139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 0.000000 0.000029 Rot= 1.000000 -0.000001 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669728580 A.U. after 8 cycles NFock= 7 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000002572 -0.000001287 -0.000016180 2 6 -0.000007554 0.000000654 -0.000001455 3 6 -0.000007897 -0.000000818 -0.000001007 4 6 0.000002679 0.000001163 -0.000016455 5 1 0.000000910 -0.000000450 -0.000001188 6 1 0.000001014 0.000000402 -0.000001220 7 1 -0.000000600 -0.000000145 0.000000068 8 1 -0.000000536 0.000000131 -0.000000012 9 6 -0.000019759 -0.000000603 0.000000081 10 1 -0.000001169 0.000000026 0.000000952 11 1 -0.000002149 0.000000618 0.000000363 12 6 -0.000019400 -0.000000211 -0.000000151 13 1 -0.000001143 -0.000000052 0.000000881 14 1 -0.000002059 -0.000000735 0.000000323 15 8 -0.000020680 -0.000007778 -0.000068281 16 8 -0.000020061 0.000007757 -0.000066318 17 6 0.000085184 0.000000653 0.000090774 18 1 -0.000010919 0.000000056 0.000021807 19 1 0.000026331 0.000000142 0.000017770 20 6 -0.000000759 0.000001447 0.000016427 21 1 -0.000001700 -0.000001143 0.000003383 22 6 -0.000000657 -0.000001005 0.000016130 23 1 -0.000001649 0.000001175 0.000003305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090774 RMS 0.000020549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000052 Magnitude of corrector gradient = 0.0001654766 Magnitude of analytic gradient = 0.0001706955 Magnitude of difference = 0.0000232120 Angle between gradients (degrees)= 7.7165 Pt 10 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001424 at pt 64 Maximum DWI gradient std dev = 0.984445538 at pt 115 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407378 -0.779009 -0.821387 2 6 0 0.815845 -1.302460 -0.018938 3 6 0 0.816136 1.302301 -0.020193 4 6 0 -0.407240 0.778346 -0.822079 5 1 0 -0.460930 -1.231566 -1.830049 6 1 0 -0.460802 1.230015 -1.831138 7 1 0 0.841626 2.409075 -0.032219 8 1 0 0.841083 -2.409252 -0.029887 9 6 0 0.738878 0.772700 1.435209 10 1 0 1.594384 1.160149 2.014756 11 1 0 -0.172756 1.167560 1.918547 12 6 0 0.738681 -0.771431 1.435950 13 1 0 1.594076 -1.158538 2.015891 14 1 0 -0.173061 -1.165595 1.919649 15 8 0 -1.654972 1.158365 -0.203047 16 8 0 -1.655237 -1.158254 -0.202147 17 6 0 -2.270728 0.000354 0.387895 18 1 0 -3.327623 0.000353 0.084752 19 1 0 -2.088753 0.000760 1.471797 20 6 0 2.034359 0.670488 -0.668512 21 1 0 2.808662 1.307524 -1.064864 22 6 0 2.034217 -0.671549 -0.667854 23 1 0 2.808383 -1.309139 -1.063580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553770 0.000000 3 C 2.543766 2.604762 0.000000 4 C 1.557355 2.543763 1.553769 0.000000 5 H 1.106832 2.217049 3.365555 2.249141 0.000000 6 H 2.249139 3.365610 2.217052 1.106830 2.461581 7 H 3.513784 3.711649 1.107133 2.200641 4.264167 8 H 2.200641 1.107133 3.711649 3.513782 2.514512 9 C 2.968826 2.535105 1.550691 2.531594 4.014790 10 H 3.976316 3.287321 2.183322 3.492837 4.972640 11 H 3.369186 3.291227 2.180544 2.778038 4.459913 12 C 2.531616 1.550691 2.535097 2.968778 3.509636 13 H 3.492851 2.183320 3.287333 3.976287 4.361152 14 H 2.778062 2.180547 3.291201 3.369097 3.761311 15 O 2.385844 3.492062 2.482041 1.443763 3.128042 16 O 1.443758 2.482057 3.492151 2.385840 2.020349 17 C 2.354112 3.374873 3.374956 2.354124 3.116452 18 H 3.155364 4.344698 4.344746 3.155353 3.660876 19 H 2.948517 3.515303 3.515454 2.948558 3.882090 20 C 2.843676 2.408163 1.517753 2.448800 3.345661 21 H 3.841330 3.446346 2.249784 3.268180 4.209836 22 C 2.448776 1.517752 2.408167 2.843711 2.808928 23 H 3.268152 2.249785 3.446350 3.841374 3.358855 6 7 8 9 10 6 H 0.000000 7 H 2.514481 0.000000 8 H 4.264232 4.818328 0.000000 9 C 3.509615 2.200370 3.504536 0.000000 10 H 4.361144 2.513279 4.181943 1.103577 0.000000 11 H 3.761251 2.525038 4.197362 1.104810 1.769773 12 C 4.014774 3.504531 2.200368 1.544131 2.190490 13 H 4.972660 4.181961 2.513263 2.190488 2.318687 14 H 4.459837 4.197338 2.525047 2.196202 2.922669 15 O 2.020361 2.797582 4.357542 2.926284 3.934079 16 O 3.127957 4.357642 2.797550 3.484438 4.566146 17 C 3.116409 3.957927 3.957791 3.278889 4.350965 18 H 3.660787 4.816458 4.816373 4.353927 5.412596 19 H 3.882096 4.080339 4.080092 2.931335 3.899293 20 C 2.809022 2.202310 3.364007 2.472724 2.762838 21 H 3.358956 2.479719 4.330931 3.289439 3.313646 22 C 3.345788 3.364008 2.202313 2.861229 3.277952 23 H 4.209991 4.330931 2.479726 3.854978 4.128842 11 12 13 14 15 11 H 0.000000 12 C 2.196202 0.000000 13 H 2.922653 1.103578 0.000000 14 H 2.333155 1.104809 1.769770 0.000000 15 O 2.588090 3.484251 4.565966 3.478892 0.000000 16 O 3.479152 2.926404 3.934175 2.588226 2.316620 17 C 2.847235 3.278813 4.350875 2.847088 1.438526 18 H 3.831235 4.353874 5.412527 3.831128 2.054648 19 H 2.287368 2.931202 3.899133 2.287100 2.081662 20 C 3.436759 2.861236 3.277987 3.865550 3.750447 21 H 4.220093 3.854990 4.128890 4.890226 4.548518 22 C 3.865555 2.472727 2.762855 3.436761 4.144243 23 H 4.890226 3.289445 3.313663 4.220103 5.172102 16 17 18 19 20 16 O 0.000000 17 C 1.438524 0.000000 18 H 2.054643 1.099510 0.000000 19 H 2.081667 1.099071 1.859756 0.000000 20 C 4.144263 4.483174 5.455945 4.693560 0.000000 21 H 5.172112 5.442372 6.378425 5.668064 1.078172 22 C 3.750445 4.483147 5.455932 4.693504 1.342037 23 H 4.548488 5.442327 6.378402 5.667973 2.161970 21 22 23 21 H 0.000000 22 C 2.161969 0.000000 23 H 2.616663 1.078172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9952550 1.1843025 1.0814003 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1426727092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000011 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669730811 A.U. after 6 cycles NFock= 5 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000001085 -0.000001594 -0.000017152 2 6 -0.000009740 0.000000123 0.000000192 3 6 -0.000010060 -0.000000288 0.000000664 4 6 0.000001222 0.000001420 -0.000017405 5 1 0.000001019 -0.000000365 -0.000001358 6 1 0.000001108 0.000000325 -0.000001396 7 1 -0.000000867 -0.000000010 0.000000119 8 1 -0.000000813 -0.000000003 0.000000037 9 6 -0.000020027 -0.000000198 0.000000382 10 1 -0.000001660 -0.000000194 0.000000230 11 1 -0.000001429 0.000000397 0.000000084 12 6 -0.000019643 -0.000000587 0.000000137 13 1 -0.000001603 0.000000144 0.000000184 14 1 -0.000001377 -0.000000513 0.000000063 15 8 -0.000024655 -0.000014271 -0.000063872 16 8 -0.000024156 0.000014582 -0.000061719 17 6 0.000085576 0.000000438 0.000093174 18 1 0.000002799 0.000000014 0.000024119 19 1 0.000024158 0.000000091 0.000005006 20 6 -0.000001014 0.000000196 0.000017014 21 1 0.000000491 0.000000085 0.000002441 22 6 -0.000000920 0.000000226 0.000016672 23 1 0.000000506 -0.000000019 0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093174 RMS 0.000020461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0001703886 Magnitude of analytic gradient = 0.0001699625 Magnitude of difference = 0.0000013325 Angle between gradients (degrees)= 0.4251 Pt 10 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001451 at pt 64 Maximum DWI gradient std dev = 0.984972912 at pt 115 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407375 -0.779009 -0.821388 2 6 0 0.815845 -1.302461 -0.018936 3 6 0 0.816136 1.302301 -0.020191 4 6 0 -0.407237 0.778346 -0.822080 5 1 0 -0.460928 -1.231567 -1.830050 6 1 0 -0.460800 1.230015 -1.831139 7 1 0 0.841626 2.409075 -0.032218 8 1 0 0.841083 -2.409252 -0.029886 9 6 0 0.738874 0.772700 1.435211 10 1 0 1.594380 1.160148 2.014759 11 1 0 -0.172761 1.167560 1.918546 12 6 0 0.738678 -0.771431 1.435951 13 1 0 1.594072 -1.158538 2.015894 14 1 0 -0.173065 -1.165595 1.919648 15 8 0 -1.654969 1.158365 -0.203046 16 8 0 -1.655233 -1.158254 -0.202146 17 6 0 -2.270726 0.000354 0.387893 18 1 0 -3.327617 0.000353 0.084741 19 1 0 -2.088760 0.000760 1.471795 20 6 0 2.034363 0.670488 -0.668504 21 1 0 2.808671 1.307524 -1.064849 22 6 0 2.034221 -0.671549 -0.667846 23 1 0 2.808392 -1.309139 -1.063565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553769 0.000000 3 C 2.543766 2.604762 0.000000 4 C 1.557355 2.543763 1.553768 0.000000 5 H 1.106831 2.217050 3.365556 2.249141 0.000000 6 H 2.249139 3.365610 2.217053 1.106830 2.461582 7 H 3.513783 3.711649 1.107133 2.200641 4.264167 8 H 2.200640 1.107133 3.711649 3.513781 2.514512 9 C 2.968826 2.535105 1.550691 2.531593 4.014790 10 H 3.976316 3.287321 2.183322 3.492836 4.972640 11 H 3.369186 3.291228 2.180545 2.778038 4.459913 12 C 2.531615 1.550692 2.535097 2.968777 3.509636 13 H 3.492850 2.183320 3.287332 3.976287 4.361152 14 H 2.778062 2.180547 3.291202 3.369098 3.761310 15 O 2.385844 3.492060 2.482038 1.443763 3.128042 16 O 1.443758 2.482054 3.492149 2.385840 2.020350 17 C 2.354112 3.374872 3.374955 2.354124 3.116452 18 H 3.155358 4.344692 4.344740 3.155347 3.660868 19 H 2.948522 3.515309 3.515460 2.948563 3.882093 20 C 2.843678 2.408163 1.517753 2.448802 3.345666 21 H 3.841333 3.446346 2.249784 3.268184 4.209844 22 C 2.448778 1.517752 2.408167 2.843713 2.808933 23 H 3.268156 2.249785 3.446350 3.841377 3.358864 6 7 8 9 10 6 H 0.000000 7 H 2.514481 0.000000 8 H 4.264232 4.818328 0.000000 9 C 3.509615 2.200370 3.504536 0.000000 10 H 4.361144 2.513279 4.181943 1.103577 0.000000 11 H 3.761251 2.525039 4.197362 1.104810 1.769773 12 C 4.014774 3.504532 2.200368 1.544132 2.190490 13 H 4.972660 4.181961 2.513263 2.190488 2.318687 14 H 4.459837 4.197338 2.525047 2.196202 2.922669 15 O 2.020361 2.797578 4.357540 2.926279 3.934073 16 O 3.127958 4.357639 2.797546 3.484432 4.566141 17 C 3.116409 3.957925 3.957790 3.278885 4.350961 18 H 3.660779 4.816452 4.816367 4.353922 5.412592 19 H 3.882100 4.080343 4.080097 2.931339 3.899297 20 C 2.809027 2.202310 3.364008 2.472722 2.762834 21 H 3.358965 2.479719 4.330932 3.289436 3.313639 22 C 3.345792 3.364008 2.202313 2.861228 3.277949 23 H 4.209998 4.330931 2.479726 3.854976 4.128836 11 12 13 14 15 11 H 0.000000 12 C 2.196202 0.000000 13 H 2.922654 1.103578 0.000000 14 H 2.333155 1.104809 1.769771 0.000000 15 O 2.588084 3.484246 4.565961 3.478888 0.000000 16 O 3.479148 2.926398 3.934169 2.588220 2.316619 17 C 2.847231 3.278809 4.350871 2.847084 1.438526 18 H 3.831231 4.353869 5.412523 3.831124 2.054645 19 H 2.287370 2.931207 3.899137 2.287104 2.081662 20 C 3.436758 2.861234 3.277984 3.865549 3.750446 21 H 4.220091 3.854987 4.128884 4.890224 4.548519 22 C 3.865555 2.472726 2.762852 3.436760 4.144242 23 H 4.890224 3.289442 3.313657 4.220101 5.172104 16 17 18 19 20 16 O 0.000000 17 C 1.438524 0.000000 18 H 2.054639 1.099509 0.000000 19 H 2.081667 1.099070 1.859754 0.000000 20 C 4.144262 4.483174 5.455941 4.693566 0.000000 21 H 5.172113 5.442373 6.378423 5.668071 1.078172 22 C 3.750444 4.483147 5.455927 4.693510 1.342037 23 H 4.548489 5.442329 6.378399 5.667979 2.161971 21 22 23 21 H 0.000000 22 C 2.161969 0.000000 23 H 2.616663 1.078172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9952565 1.1843037 1.0814008 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1427386889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000003 0.000000 0.000003 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669730403 A.U. after 5 cycles NFock= 4 Conv=0.56D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000001204 -0.000001533 -0.000016999 2 6 -0.000009497 0.000000152 0.000000215 3 6 -0.000009818 -0.000000316 0.000000685 4 6 0.000001337 0.000001360 -0.000017256 5 1 0.000001017 -0.000000368 -0.000001328 6 1 0.000001106 0.000000328 -0.000001366 7 1 -0.000000819 -0.000000026 0.000000137 8 1 -0.000000765 0.000000013 0.000000057 9 6 -0.000019979 -0.000000190 0.000000443 10 1 -0.000001699 -0.000000195 0.000000266 11 1 -0.000001425 0.000000391 0.000000063 12 6 -0.000019595 -0.000000594 0.000000197 13 1 -0.000001643 0.000000146 0.000000220 14 1 -0.000001372 -0.000000507 0.000000042 15 8 -0.000024522 -0.000013884 -0.000063987 16 8 -0.000024027 0.000014174 -0.000061859 17 6 0.000085340 0.000000451 0.000092347 18 1 0.000001787 0.000000014 0.000024176 19 1 0.000024508 0.000000096 0.000005650 20 6 -0.000000904 0.000000296 0.000016958 21 1 0.000000276 -0.000000013 0.000002383 22 6 -0.000000804 0.000000129 0.000016627 23 1 0.000000294 0.000000077 0.000002327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092347 RMS 0.000020389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001693244 Magnitude of analytic gradient = 0.0001693632 Magnitude of difference = 0.0000004249 Angle between gradients (degrees)= 0.1432 Pt 10 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001450 at pt 64 Maximum DWI gradient std dev = 0.984849387 at pt 115 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407375 -0.779009 -0.821388 2 6 0 0.815845 -1.302461 -0.018936 3 6 0 0.816136 1.302301 -0.020191 4 6 0 -0.407237 0.778346 -0.822080 5 1 0 -0.460928 -1.231567 -1.830050 6 1 0 -0.460800 1.230015 -1.831139 7 1 0 0.841626 2.409075 -0.032218 8 1 0 0.841084 -2.409252 -0.029886 9 6 0 0.738874 0.772700 1.435211 10 1 0 1.594380 1.160148 2.014760 11 1 0 -0.172761 1.167560 1.918546 12 6 0 0.738678 -0.771431 1.435951 13 1 0 1.594072 -1.158538 2.015894 14 1 0 -0.173066 -1.165595 1.919648 15 8 0 -1.654969 1.158365 -0.203046 16 8 0 -1.655233 -1.158254 -0.202146 17 6 0 -2.270726 0.000354 0.387893 18 1 0 -3.327618 0.000353 0.084741 19 1 0 -2.088760 0.000760 1.471795 20 6 0 2.034363 0.670488 -0.668504 21 1 0 2.808670 1.307524 -1.064849 22 6 0 2.034221 -0.671549 -0.667846 23 1 0 2.808391 -1.309139 -1.063565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553769 0.000000 3 C 2.543766 2.604762 0.000000 4 C 1.557355 2.543763 1.553768 0.000000 5 H 1.106831 2.217050 3.365556 2.249141 0.000000 6 H 2.249139 3.365610 2.217053 1.106830 2.461582 7 H 3.513783 3.711649 1.107133 2.200641 4.264167 8 H 2.200641 1.107133 3.711649 3.513781 2.514512 9 C 2.968826 2.535105 1.550691 2.531593 4.014790 10 H 3.976316 3.287321 2.183322 3.492836 4.972640 11 H 3.369185 3.291228 2.180545 2.778038 4.459913 12 C 2.531615 1.550692 2.535097 2.968777 3.509636 13 H 3.492850 2.183320 3.287333 3.976287 4.361152 14 H 2.778062 2.180547 3.291202 3.369098 3.761310 15 O 2.385844 3.492060 2.482038 1.443763 3.128042 16 O 1.443758 2.482054 3.492149 2.385840 2.020350 17 C 2.354112 3.374872 3.374955 2.354124 3.116452 18 H 3.155359 4.344693 4.344741 3.155348 3.660869 19 H 2.948522 3.515309 3.515460 2.948563 3.882094 20 C 2.843677 2.408163 1.517753 2.448802 3.345666 21 H 3.841333 3.446346 2.249784 3.268184 4.209844 22 C 2.448778 1.517752 2.408167 2.843713 2.808933 23 H 3.268156 2.249785 3.446350 3.841377 3.358863 6 7 8 9 10 6 H 0.000000 7 H 2.514481 0.000000 8 H 4.264232 4.818328 0.000000 9 C 3.509615 2.200370 3.504536 0.000000 10 H 4.361144 2.513279 4.181943 1.103577 0.000000 11 H 3.761250 2.525039 4.197362 1.104810 1.769773 12 C 4.014774 3.504532 2.200368 1.544132 2.190490 13 H 4.972660 4.181962 2.513263 2.190488 2.318687 14 H 4.459837 4.197338 2.525047 2.196202 2.922669 15 O 2.020361 2.797578 4.357540 2.926279 3.934073 16 O 3.127958 4.357639 2.797546 3.484433 4.566141 17 C 3.116409 3.957925 3.957790 3.278885 4.350961 18 H 3.660780 4.816453 4.816368 4.353923 5.412592 19 H 3.882100 4.080343 4.080097 2.931339 3.899297 20 C 2.809026 2.202310 3.364008 2.472722 2.762835 21 H 3.358964 2.479719 4.330932 3.289436 3.313640 22 C 3.345792 3.364008 2.202313 2.861228 3.277949 23 H 4.209998 4.330931 2.479726 3.854976 4.128836 11 12 13 14 15 11 H 0.000000 12 C 2.196202 0.000000 13 H 2.922654 1.103578 0.000000 14 H 2.333155 1.104809 1.769771 0.000000 15 O 2.588084 3.484246 4.565961 3.478888 0.000000 16 O 3.479148 2.926398 3.934169 2.588220 2.316619 17 C 2.847231 3.278810 4.350871 2.847084 1.438526 18 H 3.831231 4.353870 5.412523 3.831125 2.054645 19 H 2.287370 2.931206 3.899137 2.287104 2.081663 20 C 3.436758 2.861235 3.277985 3.865550 3.750446 21 H 4.220091 3.854987 4.128885 4.890224 4.548519 22 C 3.865555 2.472726 2.762852 3.436760 4.144242 23 H 4.890224 3.289442 3.313657 4.220101 5.172103 16 17 18 19 20 16 O 0.000000 17 C 1.438524 0.000000 18 H 2.054640 1.099509 0.000000 19 H 2.081667 1.099070 1.859755 0.000000 20 C 4.144262 4.483174 5.455941 4.693566 0.000000 21 H 5.172113 5.442373 6.378423 5.668070 1.078172 22 C 3.750444 4.483147 5.455928 4.693510 1.342037 23 H 4.548489 5.442329 6.378400 5.667979 2.161970 21 22 23 21 H 0.000000 22 C 2.161969 0.000000 23 H 2.616663 1.078172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9952564 1.1843036 1.0814008 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1427338298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669730430 A.U. after 2 cycles NFock= 1 Conv=0.74D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000001170 -0.000001542 -0.000017050 2 6 -0.000009578 0.000000136 0.000000221 3 6 -0.000009899 -0.000000300 0.000000696 4 6 0.000001312 0.000001366 -0.000017295 5 1 0.000001013 -0.000000368 -0.000001329 6 1 0.000001105 0.000000326 -0.000001368 7 1 -0.000000826 -0.000000021 0.000000140 8 1 -0.000000772 0.000000008 0.000000057 9 6 -0.000019984 -0.000000186 0.000000447 10 1 -0.000001701 -0.000000198 0.000000250 11 1 -0.000001411 0.000000387 0.000000062 12 6 -0.000019597 -0.000000598 0.000000201 13 1 -0.000001642 0.000000150 0.000000203 14 1 -0.000001357 -0.000000506 0.000000042 15 8 -0.000024575 -0.000013963 -0.000063894 16 8 -0.000024070 0.000014266 -0.000061722 17 6 0.000085300 0.000000442 0.000092411 18 1 0.000002055 0.000000012 0.000024207 19 1 0.000024449 0.000000096 0.000005407 20 6 -0.000000917 0.000000248 0.000016986 21 1 0.000000370 0.000000033 0.000002377 22 6 -0.000000828 0.000000177 0.000016632 23 1 0.000000385 0.000000033 0.000002318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092411 RMS 0.000020386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001693887 Magnitude of analytic gradient = 0.0001693348 Magnitude of difference = 0.0000001351 Angle between gradients (degrees)= 0.0419 Pt 10 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001451 at pt 64 Maximum DWI gradient std dev = 0.984872815 at pt 115 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407375 -0.779009 -0.821388 2 6 0 0.815845 -1.302461 -0.018937 3 6 0 0.816136 1.302301 -0.020192 4 6 0 -0.407237 0.778346 -0.822081 5 1 0 -0.460928 -1.231567 -1.830050 6 1 0 -0.460800 1.230015 -1.831139 7 1 0 0.841626 2.409075 -0.032218 8 1 0 0.841084 -2.409252 -0.029886 9 6 0 0.738874 0.772700 1.435211 10 1 0 1.594379 1.160148 2.014759 11 1 0 -0.172761 1.167559 1.918546 12 6 0 0.738678 -0.771432 1.435951 13 1 0 1.594072 -1.158538 2.015894 14 1 0 -0.173066 -1.165596 1.919648 15 8 0 -1.654969 1.158365 -0.203047 16 8 0 -1.655233 -1.158254 -0.202145 17 6 0 -2.270726 0.000354 0.387893 18 1 0 -3.327617 0.000353 0.084740 19 1 0 -2.088761 0.000761 1.471795 20 6 0 2.034364 0.670488 -0.668503 21 1 0 2.808671 1.307524 -1.064847 22 6 0 2.034221 -0.671549 -0.667846 23 1 0 2.808392 -1.309139 -1.063564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553769 0.000000 3 C 2.543766 2.604762 0.000000 4 C 1.557355 2.543763 1.553768 0.000000 5 H 1.106831 2.217050 3.365556 2.249141 0.000000 6 H 2.249139 3.365610 2.217053 1.106830 2.461582 7 H 3.513783 3.711649 1.107133 2.200641 4.264168 8 H 2.200640 1.107133 3.711649 3.513781 2.514511 9 C 2.968826 2.535105 1.550691 2.531593 4.014790 10 H 3.976316 3.287321 2.183322 3.492836 4.972641 11 H 3.369185 3.291228 2.180545 2.778038 4.459912 12 C 2.531615 1.550692 2.535097 2.968777 3.509636 13 H 3.492850 2.183320 3.287332 3.976287 4.361152 14 H 2.778062 2.180547 3.291202 3.369098 3.761310 15 O 2.385844 3.492060 2.482038 1.443763 3.128042 16 O 1.443758 2.482053 3.492149 2.385840 2.020350 17 C 2.354112 3.374872 3.374954 2.354124 3.116452 18 H 3.155358 4.344693 4.344741 3.155348 3.660868 19 H 2.948523 3.515310 3.515460 2.948564 3.882094 20 C 2.843678 2.408163 1.517753 2.448802 3.345667 21 H 3.841334 3.446346 2.249784 3.268185 4.209846 22 C 2.448779 1.517752 2.408167 2.843713 2.808934 23 H 3.268157 2.249785 3.446350 3.841378 3.358865 6 7 8 9 10 6 H 0.000000 7 H 2.514481 0.000000 8 H 4.264232 4.818328 0.000000 9 C 3.509615 2.200370 3.504536 0.000000 10 H 4.361144 2.513279 4.181943 1.103577 0.000000 11 H 3.761251 2.525039 4.197362 1.104810 1.769773 12 C 4.014774 3.504532 2.200369 1.544132 2.190490 13 H 4.972660 4.181961 2.513263 2.190488 2.318687 14 H 4.459837 4.197339 2.525047 2.196202 2.922669 15 O 2.020361 2.797578 4.357540 2.926278 3.934073 16 O 3.127958 4.357639 2.797546 3.484431 4.566140 17 C 3.116409 3.957924 3.957790 3.278884 4.350960 18 H 3.660780 4.816452 4.816368 4.353922 5.412592 19 H 3.882100 4.080343 4.080098 2.931339 3.899296 20 C 2.809027 2.202310 3.364008 2.472722 2.762834 21 H 3.358966 2.479719 4.330932 3.289435 3.313639 22 C 3.345792 3.364008 2.202313 2.861228 3.277949 23 H 4.209999 4.330931 2.479726 3.854975 4.128836 11 12 13 14 15 11 H 0.000000 12 C 2.196202 0.000000 13 H 2.922654 1.103578 0.000000 14 H 2.333156 1.104809 1.769771 0.000000 15 O 2.588084 3.484246 4.565961 3.478888 0.000000 16 O 3.479146 2.926397 3.934168 2.588219 2.316619 17 C 2.847230 3.278809 4.350871 2.847085 1.438526 18 H 3.831231 4.353869 5.412523 3.831125 2.054645 19 H 2.287370 2.931207 3.899138 2.287105 2.081663 20 C 3.436758 2.861234 3.277984 3.865549 3.750446 21 H 4.220090 3.854986 4.128883 4.890223 4.548519 22 C 3.865555 2.472725 2.762852 3.436760 4.144242 23 H 4.890224 3.289441 3.313656 4.220100 5.172104 16 17 18 19 20 16 O 0.000000 17 C 1.438524 0.000000 18 H 2.054639 1.099509 0.000000 19 H 2.081667 1.099070 1.859755 0.000000 20 C 4.144262 4.483174 5.455941 4.693567 0.000000 21 H 5.172113 5.442373 6.378423 5.668071 1.078172 22 C 3.750444 4.483147 5.455928 4.693511 1.342037 23 H 4.548489 5.442329 6.378400 5.667980 2.161970 21 22 23 21 H 0.000000 22 C 2.161969 0.000000 23 H 2.616663 1.078172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9952566 1.1843038 1.0814008 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1427408863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669730373 A.U. after 4 cycles NFock= 3 Conv=0.36D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000001192 -0.000001533 -0.000016965 2 6 -0.000009515 0.000000141 0.000000268 3 6 -0.000009839 -0.000000307 0.000000737 4 6 0.000001320 0.000001360 -0.000017234 5 1 0.000001024 -0.000000366 -0.000001330 6 1 0.000001112 0.000000326 -0.000001368 7 1 -0.000000820 -0.000000022 0.000000140 8 1 -0.000000766 0.000000009 0.000000060 9 6 -0.000019973 -0.000000188 0.000000447 10 1 -0.000001709 -0.000000197 0.000000261 11 1 -0.000001419 0.000000387 0.000000052 12 6 -0.000019589 -0.000000600 0.000000201 13 1 -0.000001655 0.000000148 0.000000215 14 1 -0.000001365 -0.000000502 0.000000030 15 8 -0.000024585 -0.000013945 -0.000063965 16 8 -0.000024091 0.000014230 -0.000061850 17 6 0.000085270 0.000000456 0.000092408 18 1 0.000002000 0.000000016 0.000024222 19 1 0.000024482 0.000000095 0.000005453 20 6 -0.000000922 0.000000267 0.000016959 21 1 0.000000322 0.000000022 0.000002336 22 6 -0.000000815 0.000000161 0.000016640 23 1 0.000000342 0.000000040 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092408 RMS 0.000020390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001693144 Magnitude of analytic gradient = 0.0001693727 Magnitude of difference = 0.0000001483 Angle between gradients (degrees)= 0.0461 Pt 10 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001450 at pt 64 Maximum DWI gradient std dev = 0.984824519 at pt 115 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407375 -0.779009 -0.821388 2 6 0 0.815846 -1.302461 -0.018936 3 6 0 0.816136 1.302301 -0.020191 4 6 0 -0.407237 0.778346 -0.822080 5 1 0 -0.460928 -1.231567 -1.830050 6 1 0 -0.460799 1.230015 -1.831139 7 1 0 0.841626 2.409075 -0.032218 8 1 0 0.841084 -2.409252 -0.029886 9 6 0 0.738874 0.772700 1.435211 10 1 0 1.594380 1.160148 2.014760 11 1 0 -0.172761 1.167560 1.918546 12 6 0 0.738678 -0.771431 1.435951 13 1 0 1.594072 -1.158538 2.015894 14 1 0 -0.173066 -1.165595 1.919648 15 8 0 -1.654969 1.158365 -0.203047 16 8 0 -1.655233 -1.158254 -0.202146 17 6 0 -2.270726 0.000354 0.387893 18 1 0 -3.327618 0.000353 0.084741 19 1 0 -2.088760 0.000760 1.471795 20 6 0 2.034363 0.670488 -0.668504 21 1 0 2.808670 1.307524 -1.064849 22 6 0 2.034221 -0.671549 -0.667846 23 1 0 2.808391 -1.309139 -1.063565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553769 0.000000 3 C 2.543766 2.604762 0.000000 4 C 1.557355 2.543763 1.553768 0.000000 5 H 1.106831 2.217050 3.365556 2.249141 0.000000 6 H 2.249139 3.365610 2.217053 1.106830 2.461582 7 H 3.513783 3.711649 1.107133 2.200641 4.264167 8 H 2.200641 1.107133 3.711649 3.513781 2.514512 9 C 2.968826 2.535105 1.550691 2.531593 4.014790 10 H 3.976316 3.287321 2.183322 3.492836 4.972640 11 H 3.369185 3.291228 2.180545 2.778038 4.459913 12 C 2.531615 1.550692 2.535097 2.968777 3.509636 13 H 3.492850 2.183320 3.287333 3.976287 4.361152 14 H 2.778062 2.180547 3.291202 3.369098 3.761310 15 O 2.385844 3.492060 2.482038 1.443763 3.128042 16 O 1.443758 2.482054 3.492149 2.385840 2.020350 17 C 2.354112 3.374872 3.374955 2.354124 3.116452 18 H 3.155359 4.344693 4.344741 3.155348 3.660869 19 H 2.948522 3.515309 3.515460 2.948563 3.882094 20 C 2.843677 2.408163 1.517753 2.448802 3.345666 21 H 3.841333 3.446346 2.249784 3.268184 4.209844 22 C 2.448778 1.517752 2.408167 2.843713 2.808933 23 H 3.268156 2.249785 3.446350 3.841377 3.358863 6 7 8 9 10 6 H 0.000000 7 H 2.514481 0.000000 8 H 4.264232 4.818328 0.000000 9 C 3.509615 2.200370 3.504536 0.000000 10 H 4.361144 2.513279 4.181943 1.103577 0.000000 11 H 3.761250 2.525039 4.197362 1.104810 1.769773 12 C 4.014774 3.504532 2.200368 1.544132 2.190490 13 H 4.972660 4.181961 2.513263 2.190488 2.318687 14 H 4.459837 4.197338 2.525047 2.196202 2.922669 15 O 2.020361 2.797578 4.357540 2.926279 3.934073 16 O 3.127958 4.357639 2.797546 3.484433 4.566141 17 C 3.116409 3.957925 3.957790 3.278885 4.350961 18 H 3.660780 4.816453 4.816368 4.353923 5.412592 19 H 3.882100 4.080343 4.080097 2.931339 3.899297 20 C 2.809026 2.202310 3.364008 2.472722 2.762835 21 H 3.358964 2.479719 4.330932 3.289436 3.313640 22 C 3.345791 3.364008 2.202313 2.861228 3.277949 23 H 4.209998 4.330931 2.479726 3.854976 4.128836 11 12 13 14 15 11 H 0.000000 12 C 2.196202 0.000000 13 H 2.922654 1.103578 0.000000 14 H 2.333155 1.104809 1.769771 0.000000 15 O 2.588084 3.484246 4.565961 3.478888 0.000000 16 O 3.479148 2.926398 3.934169 2.588220 2.316619 17 C 2.847231 3.278810 4.350871 2.847085 1.438526 18 H 3.831231 4.353870 5.412523 3.831125 2.054645 19 H 2.287370 2.931207 3.899137 2.287104 2.081663 20 C 3.436758 2.861234 3.277985 3.865550 3.750446 21 H 4.220091 3.854987 4.128884 4.890224 4.548519 22 C 3.865555 2.472726 2.762852 3.436760 4.144242 23 H 4.890224 3.289442 3.313657 4.220101 5.172103 16 17 18 19 20 16 O 0.000000 17 C 1.438524 0.000000 18 H 2.054640 1.099509 0.000000 19 H 2.081667 1.099070 1.859755 0.000000 20 C 4.144262 4.483174 5.455941 4.693566 0.000000 21 H 5.172113 5.442373 6.378423 5.668070 1.078172 22 C 3.750444 4.483147 5.455928 4.693510 1.342037 23 H 4.548489 5.442329 6.378400 5.667979 2.161970 21 22 23 21 H 0.000000 22 C 2.161969 0.000000 23 H 2.616663 1.078172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9952564 1.1843036 1.0814008 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1427339382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669730423 A.U. after 4 cycles NFock= 3 Conv=0.37D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000001175 -0.000001542 -0.000017011 2 6 -0.000009563 0.000000137 0.000000246 3 6 -0.000009882 -0.000000302 0.000000717 4 6 0.000001313 0.000001366 -0.000017266 5 1 0.000001022 -0.000000365 -0.000001330 6 1 0.000001110 0.000000326 -0.000001368 7 1 -0.000000823 -0.000000021 0.000000140 8 1 -0.000000770 0.000000008 0.000000059 9 6 -0.000019977 -0.000000185 0.000000447 10 1 -0.000001706 -0.000000199 0.000000254 11 1 -0.000001413 0.000000388 0.000000056 12 6 -0.000019592 -0.000000596 0.000000201 13 1 -0.000001648 0.000000149 0.000000209 14 1 -0.000001363 -0.000000504 0.000000037 15 8 -0.000024585 -0.000013962 -0.000063928 16 8 -0.000024096 0.000014276 -0.000061785 17 6 0.000085290 0.000000434 0.000092418 18 1 0.000002050 0.000000013 0.000024228 19 1 0.000024471 0.000000091 0.000005404 20 6 -0.000000923 0.000000248 0.000016981 21 1 0.000000363 0.000000037 0.000002355 22 6 -0.000000829 0.000000174 0.000016638 23 1 0.000000377 0.000000029 0.000002300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092418 RMS 0.000020390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001693791 Magnitude of analytic gradient = 0.0001693709 Magnitude of difference = 0.0000000492 Angle between gradients (degrees)= 0.0164 Pt 10 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001450 at pt 64 Maximum DWI gradient std dev = 0.984857763 at pt 115 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 = 0.41047 NET REACTION COORDINATE UP TO THIS POINT = 5.00189 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 8 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000578 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 -0.636094 -0.686377 -0.996581 2 6 0 1.146749 -1.362352 0.134182 3 6 0 1.147387 1.362352 0.132840 4 6 0 -0.636056 0.685688 -0.997112 5 1 0 -0.316508 -1.430673 -1.703093 6 1 0 -0.316505 1.429490 -1.704152 7 1 0 0.955821 2.430473 0.028979 8 1 0 0.954798 -2.430522 0.031487 9 6 0 0.721786 0.771010 1.451845 10 1 0 1.436726 1.141755 2.217951 11 1 0 -0.270140 1.162364 1.752240 12 6 0 0.721622 -0.769469 1.452656 13 1 0 1.436781 -1.139523 2.218907 14 1 0 -0.270244 -1.160299 1.753887 15 8 0 -1.677810 1.165726 -0.178162 16 8 0 -1.678147 -1.165738 -0.177584 17 6 0 -2.343912 0.000232 0.379521 18 1 0 -3.385589 0.000288 0.032071 19 1 0 -2.200281 0.000494 1.467499 20 6 0 2.038750 0.713966 -0.678172 21 1 0 2.622017 1.241811 -1.426536 22 6 0 2.038460 -0.715171 -0.677450 23 1 0 2.621528 -1.244020 -1.425256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.216776 0.000000 3 C 2.941715 2.724704 0.000000 4 C 1.372066 2.941545 2.217055 0.000000 5 H 1.074835 2.349759 3.648921 2.253776 0.000000 6 H 2.253817 3.648968 2.349899 1.074831 2.860164 7 H 3.647016 3.799085 1.090123 2.575114 4.418976 8 H 2.574859 1.090128 3.799112 3.646861 2.371641 9 C 3.156360 2.543238 1.506849 2.801500 3.984858 10 H 4.239324 3.270586 2.116617 3.852409 5.006576 11 H 3.332835 3.316606 2.161442 2.814258 4.320338 12 C 2.801617 1.506857 2.543197 3.156285 3.387278 13 H 3.852469 2.116565 3.270291 4.239201 4.305911 14 H 2.814875 2.161513 3.316811 3.333089 3.467845 15 O 2.277119 3.803534 2.849056 1.409385 3.304519 16 O 1.409404 2.848841 3.804109 2.277139 2.061899 17 C 2.298202 3.755202 3.755714 2.298204 3.239620 18 H 3.014856 4.733847 4.734263 3.014784 3.804957 19 H 2.998360 3.851973 3.852642 2.998432 3.955944 20 C 3.035973 2.401391 1.368456 2.693902 3.346219 21 H 3.810257 3.375488 2.149586 3.332974 3.981656 22 C 2.693680 1.368480 2.401391 3.036054 2.666414 23 H 3.332691 2.149610 3.375490 3.810373 2.957041 6 7 8 9 10 6 H 0.000000 7 H 2.371608 0.000000 8 H 4.419089 4.860996 0.000000 9 C 3.387029 2.198440 3.510202 0.000000 10 H 4.305753 2.585278 4.215927 1.111535 0.000000 11 H 3.467009 2.465909 4.167768 1.107841 1.769379 12 C 3.984792 3.510176 2.198451 1.540479 2.179410 13 H 5.006419 4.215682 2.585303 2.179389 2.281278 14 H 4.320554 4.167996 2.465938 2.192101 2.903198 15 O 2.061885 2.928909 4.461790 2.927590 3.929665 16 O 3.304496 4.462420 2.928444 3.487938 4.556923 17 C 3.239576 4.113052 4.112320 3.338036 4.356160 18 H 3.804782 4.975304 4.974716 4.413650 5.416248 19 H 3.956010 4.234988 4.233968 3.021989 3.885033 20 C 2.666802 2.149231 3.400937 2.504919 2.988806 21 H 2.957567 2.511504 4.288529 3.481036 3.833694 22 C 3.346573 3.400915 2.149266 2.911401 3.491934 23 H 3.982145 4.288506 2.511549 3.993379 4.513163 11 12 13 14 15 11 H 0.000000 12 C 2.192104 0.000000 13 H 2.903453 1.111545 0.000000 14 H 2.322664 1.107829 1.769352 0.000000 15 O 2.389142 3.487380 4.556400 3.335333 0.000000 16 O 3.335681 2.928071 3.930220 2.390147 2.331464 17 C 2.745076 3.337897 4.356147 2.745144 1.453643 18 H 3.743719 4.413589 5.416334 3.743927 2.078209 19 H 2.270785 3.021685 3.884903 2.270353 2.083012 20 C 3.382149 2.911329 3.491540 3.841775 3.777157 21 H 4.298314 3.993307 4.512737 4.924469 4.478029 22 C 3.841635 2.504868 2.988474 3.382255 4.194964 23 H 4.924319 3.480980 3.833337 4.298407 5.083939 16 17 18 19 20 16 O 0.000000 17 C 1.453649 0.000000 18 H 2.078204 1.098095 0.000000 19 H 2.083031 1.097418 1.861561 0.000000 20 C 4.195140 4.564631 5.516995 4.804407 0.000000 21 H 5.084052 5.428058 6.305573 5.759416 1.085758 22 C 3.777042 4.564447 5.516848 4.804155 1.429137 23 H 4.477725 5.427798 6.305360 5.759053 2.175196 21 22 23 21 H 0.000000 22 C 2.175189 0.000000 23 H 2.485832 1.085756 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8924201 1.0913884 1.0177117 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0349561904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.006120 0.000003 -0.003811 Rot= 1.000000 0.000002 0.000258 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880521362785E-02 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.32D-04 Max=7.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.45D-04 Max=2.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.06D-05 Max=4.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.43D-06 Max=8.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.51D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.41D-07 Max=3.65D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.70D-08 Max=9.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.25D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=1.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014350682 -0.000088540 -0.012476061 2 6 0.014625044 -0.006685878 0.009968956 3 6 0.014607188 0.006697897 0.009959599 4 6 -0.014337091 0.000079787 -0.012461149 5 1 0.000791062 0.000441236 0.001853551 6 1 0.000800667 -0.000443423 0.001859110 7 1 0.000535531 0.000119276 0.000437468 8 1 0.000532761 -0.000115730 0.000435301 9 6 0.000355567 0.000032876 -0.000739924 10 1 -0.000393917 -0.000175347 0.000441486 11 1 -0.000045391 0.000074191 -0.000620963 12 6 0.000357710 -0.000036144 -0.000729850 13 1 -0.000394423 0.000175488 0.000443139 14 1 -0.000047666 -0.000074476 -0.000629126 15 8 -0.001071979 0.000434157 0.001177039 16 8 -0.001054975 -0.000422214 0.001186435 17 6 -0.001580521 -0.000004422 0.001005439 18 1 -0.000081472 -0.000001059 0.000053493 19 1 -0.000071430 0.000000354 0.000048884 20 6 0.001146161 0.001854479 -0.000013761 21 1 -0.000729289 -0.000338272 -0.000596060 22 6 0.001137407 -0.001862423 -0.000006593 23 1 -0.000730260 0.000338185 -0.000596414 ------------------------------------------------------------------- Cartesian Forces: Max 0.014625044 RMS 0.004616815 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000151828 at pt 20 Maximum DWI gradient std dev = 0.066717313 at pt 21 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 -0.636591 -0.688391 -0.997436 2 6 0 1.146365 -1.363289 0.135285 3 6 0 1.146994 1.363295 0.133941 4 6 0 -0.636546 0.687698 -0.997961 5 1 0 -0.317959 -1.429350 -1.703520 6 1 0 -0.317885 1.428152 -1.704547 7 1 0 0.958660 2.431488 0.030774 8 1 0 0.957618 -2.431522 0.033267 9 6 0 0.722164 0.771074 1.451955 10 1 0 1.435621 1.141277 2.219575 11 1 0 -0.270336 1.162368 1.750847 12 6 0 0.722001 -0.769535 1.452770 13 1 0 1.435661 -1.139048 2.220544 14 1 0 -0.270459 -1.160304 1.752435 15 8 0 -1.678146 1.165741 -0.178038 16 8 0 -1.678475 -1.165748 -0.177454 17 6 0 -2.344140 0.000229 0.379662 18 1 0 -3.385748 0.000280 0.032062 19 1 0 -2.200525 0.000496 1.467618 20 6 0 2.039793 0.712798 -0.678919 21 1 0 2.622316 1.241822 -1.426440 22 6 0 2.039501 -0.714005 -0.678197 23 1 0 2.621820 -1.244032 -1.425163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217539 0.000000 3 C 2.944590 2.726585 0.000000 4 C 1.376089 2.944413 2.217803 0.000000 5 H 1.071962 2.351556 3.649825 2.254153 0.000000 6 H 2.254182 3.649816 2.351620 1.071952 2.857502 7 H 3.651806 3.800854 1.089564 2.577553 4.420815 8 H 2.577277 1.089566 3.800873 3.651619 2.376526 9 C 3.158444 2.543437 1.506110 2.802700 3.985065 10 H 4.241569 3.271205 2.117184 3.853848 5.007378 11 H 3.333543 3.316025 2.159533 2.813426 4.318787 12 C 2.802832 1.506119 2.543403 3.158363 3.388073 13 H 3.853923 2.117140 3.270927 4.241441 4.307870 14 H 2.813990 2.159576 3.316210 3.333737 3.466737 15 O 2.279047 3.804211 2.849171 1.409159 3.303287 16 O 1.409170 2.848955 3.804773 2.279058 2.061400 17 C 2.299199 3.755333 3.755841 2.299203 3.238635 18 H 3.015293 4.733922 4.734336 3.015228 3.803606 19 H 2.999491 3.851843 3.852506 2.999559 3.955330 20 C 3.037732 2.402349 1.371487 2.695405 3.346282 21 H 3.811856 3.376984 2.150841 3.333291 3.982104 22 C 2.695188 1.371501 2.402356 3.037803 2.668450 23 H 3.333006 2.150858 3.376991 3.811959 2.958737 6 7 8 9 10 6 H 0.000000 7 H 2.376466 0.000000 8 H 4.420858 4.863011 0.000000 9 C 3.387766 2.198331 3.510660 0.000000 10 H 4.307646 2.585147 4.215841 1.111446 0.000000 11 H 3.465927 2.465714 4.168212 1.107927 1.769305 12 C 3.984952 3.510646 2.198341 1.540610 2.179093 13 H 5.007173 4.215609 2.585188 2.179077 2.280325 14 H 4.318920 4.168431 2.465706 2.192216 2.902792 15 O 2.061407 2.932313 4.464549 2.928160 3.929972 16 O 3.303261 4.465193 2.931820 3.488455 4.556939 17 C 3.238610 4.115972 4.115216 3.338597 4.355899 18 H 3.803473 4.978419 4.977799 4.414199 5.415965 19 H 3.955397 4.237298 4.236265 3.022606 3.884376 20 C 2.668762 2.150909 3.400743 2.506026 2.991636 21 H 2.959197 2.511280 4.288988 3.480996 3.835593 22 C 3.346566 3.400734 2.150933 2.911767 3.493397 23 H 3.982523 4.288975 2.511318 3.993389 4.514519 11 12 13 14 15 11 H 0.000000 12 C 2.192221 0.000000 13 H 2.903026 1.111454 0.000000 14 H 2.322672 1.107915 1.769301 0.000000 15 O 2.387998 3.487912 4.556429 3.334484 0.000000 16 O 3.334865 2.928634 3.930515 2.388934 2.331489 17 C 2.744335 3.338460 4.355881 2.744356 1.453614 18 H 3.743055 4.414139 5.416042 3.743215 2.078063 19 H 2.270638 3.022305 3.884239 2.270183 2.082993 20 C 3.382687 2.911698 3.493021 3.841517 3.778770 21 H 4.297545 3.993320 4.514109 4.923779 4.478645 22 C 3.841403 2.505975 2.991318 3.382761 4.195772 23 H 4.923654 3.480942 3.835255 4.297606 5.084489 16 17 18 19 20 16 O 0.000000 17 C 1.453613 0.000000 18 H 2.078051 1.098077 0.000000 19 H 2.083009 1.097394 1.861605 0.000000 20 C 4.195940 4.565875 5.518122 4.805756 0.000000 21 H 5.084600 5.428557 6.305988 5.759884 1.085351 22 C 3.778645 4.565687 5.517970 4.805503 1.426803 23 H 4.478330 5.428290 6.305766 5.759518 2.173665 21 22 23 21 H 0.000000 22 C 2.173661 0.000000 23 H 2.485854 1.085349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911603 1.0907849 1.0171774 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9709954247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000005 0.000000 0.000039 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888506553605E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.014214453 0.004329839 -0.011065868 2 6 0.016045109 -0.004936197 0.007917718 3 6 0.016034317 0.004940725 0.007906593 4 6 -0.014203195 -0.004337467 -0.011046648 5 1 0.001090466 -0.000450851 0.001043133 6 1 0.001096475 0.000450943 0.001045616 7 1 0.000426109 0.000212187 0.000343091 8 1 0.000424106 -0.000211056 0.000341848 9 6 0.000135402 -0.000016003 -0.000582042 10 1 -0.000333985 -0.000126749 0.000403193 11 1 -0.000089186 0.000034734 -0.000489406 12 6 0.000135373 0.000013702 -0.000578071 13 1 -0.000335700 0.000126735 0.000404851 14 1 -0.000091027 -0.000034993 -0.000493466 15 8 -0.001002819 0.000506494 0.001055702 16 8 -0.000990117 -0.000500222 0.001067154 17 6 -0.001338942 -0.000001500 0.000790461 18 1 -0.000105963 -0.000000734 0.000057948 19 1 -0.000059613 0.000000241 0.000051688 20 6 -0.000700133 0.003948092 0.001593852 21 1 -0.000608955 -0.000210900 -0.000681766 22 6 -0.000703657 -0.003947363 0.001597018 23 1 -0.000609610 0.000210345 -0.000682600 ------------------------------------------------------------------- Cartesian Forces: Max 0.016045109 RMS 0.004549250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000040812 Magnitude of corrector gradient = 0.0379504515 Magnitude of analytic gradient = 0.0377889109 Magnitude of difference = 0.0007118527 Angle between gradients (degrees)= 1.0489 Pt 11 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000112649 at pt 29 Maximum DWI gradient std dev = 0.200351093 at pt 1 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 = 0.51389 NET REACTION COORDINATE UP TO THIS POINT = 0.51389 # OF POINTS ALONG THE PATH = 11 # 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 -0.665422 -0.680433 -1.020258 2 6 0 1.178862 -1.373387 0.151581 3 6 0 1.179475 1.373398 0.150216 4 6 0 -0.665357 0.679728 -1.020749 5 1 0 -0.295556 -1.439420 -1.681469 6 1 0 -0.295407 1.438235 -1.682462 7 1 0 0.972778 2.437487 0.041092 8 1 0 0.971706 -2.437503 0.043570 9 6 0 0.722911 0.771091 1.451201 10 1 0 1.426228 1.138288 2.231231 11 1 0 -0.272890 1.162765 1.737706 12 6 0 0.722745 -0.769555 1.452021 13 1 0 1.426235 -1.136055 2.232232 14 1 0 -0.273045 -1.160707 1.739247 15 8 0 -1.680164 1.166537 -0.176394 16 8 0 -1.680479 -1.166540 -0.175795 17 6 0 -2.347119 0.000229 0.381322 18 1 0 -3.388650 0.000269 0.033675 19 1 0 -2.202267 0.000501 1.468935 20 6 0 2.038843 0.720197 -0.676067 21 1 0 2.608454 1.236988 -1.442384 22 6 0 2.038546 -0.721402 -0.675341 23 1 0 2.607947 -1.239208 -1.441126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292329 0.000000 3 C 2.998646 2.746786 0.000000 4 C 1.360161 2.998464 2.292541 0.000000 5 H 1.072409 2.353368 3.666433 2.250354 0.000000 6 H 2.250373 3.666388 2.353335 1.072408 2.877656 7 H 3.678531 3.818042 1.089458 2.626920 4.427900 8 H 2.626635 1.089459 3.818050 3.678298 2.361754 9 C 3.184729 2.548664 1.504589 2.836578 3.967021 10 H 4.272579 3.270267 2.108741 3.893633 4.991827 11 H 3.340334 3.324973 2.161911 2.827796 4.296818 12 C 2.836743 1.504593 2.548637 3.184626 3.362204 13 H 3.893753 2.108703 3.270021 4.272437 4.286450 14 H 2.828337 2.161931 3.325135 3.340462 3.432125 15 O 2.270046 3.838334 2.885655 1.407037 3.312613 16 O 1.407039 2.885445 3.838868 2.270050 2.063863 17 C 2.292561 3.791061 3.791552 2.292563 3.246014 18 H 2.998351 4.771059 4.771460 2.998299 3.818594 19 H 3.003606 3.880080 3.880728 3.003659 3.953981 20 C 3.064846 2.409910 1.359385 2.726379 3.335296 21 H 3.817454 3.376169 2.144052 3.347560 3.956463 22 C 2.726186 1.359391 2.409924 3.064893 2.641189 23 H 3.347282 2.144063 3.376183 3.817532 2.920304 6 7 8 9 10 6 H 0.000000 7 H 2.361659 0.000000 8 H 4.427878 4.874990 0.000000 9 C 3.361829 2.197207 3.512605 0.000000 10 H 4.286139 2.586550 4.216483 1.112625 0.000000 11 H 3.431317 2.460712 4.169058 1.107751 1.769510 12 C 3.966857 3.512600 2.197217 1.540646 2.177596 13 H 4.991578 4.216269 2.586620 2.177586 2.274344 14 H 4.296869 4.169269 2.460677 2.192428 2.900854 15 O 2.063883 2.949697 4.479944 2.929200 3.930283 16 O 3.312600 4.480605 2.949162 3.489672 4.556055 17 C 3.246011 4.132517 4.131732 3.341250 4.353790 18 H 3.818511 4.996212 4.995552 4.416841 5.413630 19 H 3.954048 4.249535 4.248486 3.025027 3.878354 20 C 2.641427 2.144737 3.409946 2.501907 3.000413 21 H 2.920710 2.513431 4.288226 3.484992 3.860420 22 C 3.335516 3.409944 2.144757 2.912149 3.504503 23 H 3.956818 4.288221 2.513467 3.995025 4.531573 11 12 13 14 15 11 H 0.000000 12 C 2.192434 0.000000 13 H 2.901061 1.112632 0.000000 14 H 2.323472 1.107743 1.769518 0.000000 15 O 2.375755 3.489148 4.555560 3.326518 0.000000 16 O 3.326929 2.929653 3.930801 2.376613 2.333076 17 C 2.737461 3.341112 4.353758 2.737428 1.454699 18 H 3.736721 4.416775 5.413687 3.736822 2.079239 19 H 2.268390 3.024725 3.878197 2.267900 2.083108 20 C 3.371391 2.912085 3.504164 3.836192 3.778877 21 H 4.291926 3.994959 4.531201 4.916782 4.472130 22 C 3.836094 2.501863 3.000140 3.371450 4.200246 23 H 4.916673 3.484948 3.860136 4.291975 5.076914 16 17 18 19 20 16 O 0.000000 17 C 1.454695 0.000000 18 H 2.079223 1.098019 0.000000 19 H 2.083119 1.097217 1.862116 0.000000 20 C 4.200406 4.568708 5.520844 4.806872 0.000000 21 H 5.077021 5.423392 6.298689 5.757405 1.085712 22 C 3.778736 4.568517 5.520686 4.806616 1.441600 23 H 4.471794 5.423117 6.298454 5.757038 2.179097 21 22 23 21 H 0.000000 22 C 2.179092 0.000000 23 H 2.476197 1.085711 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8789010 1.0816463 1.0095256 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3505730857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000192 0.000000 0.000370 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155352425444E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.74D-04 Max=6.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.75D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.76D-06 Max=8.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.10D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.17D-07 Max=2.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=4.84D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.41D-09 Max=8.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017311112 0.000864311 -0.014955548 2 6 0.018502827 -0.006907592 0.011173353 3 6 0.018496068 0.006910612 0.011159934 4 6 -0.017298810 -0.000869126 -0.014940667 5 1 0.000562426 0.000176545 0.001343119 6 1 0.000563942 -0.000177668 0.001347084 7 1 0.001125449 0.000462352 0.000779779 8 1 0.001124504 -0.000461225 0.000779628 9 6 0.001148453 0.000168214 -0.000148830 10 1 -0.000678945 -0.000231546 0.000725489 11 1 -0.000080778 0.000020651 -0.000896654 12 6 0.001145306 -0.000170138 -0.000145952 13 1 -0.000680907 0.000232171 0.000726578 14 1 -0.000081526 -0.000020913 -0.000898511 15 8 -0.002229413 0.000525652 0.001419050 16 8 -0.002219227 -0.000523838 0.001430880 17 6 -0.002176295 0.000000724 0.001228753 18 1 -0.000165592 -0.000000305 0.000095000 19 1 -0.000120044 0.000000206 0.000073392 20 6 0.000922904 0.001904236 0.000532698 21 1 -0.000735135 -0.000306960 -0.000679916 22 6 0.000921777 -0.001903203 0.000532105 23 1 -0.000735871 0.000306840 -0.000680762 ------------------------------------------------------------------- Cartesian Forces: Max 0.018502827 RMS 0.005548326 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000057019 at pt 35 Maximum DWI gradient std dev = 0.034516813 at pt 26 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 -0.665485 -0.681252 -1.020539 2 6 0 1.178610 -1.373554 0.151868 3 6 0 1.179224 1.373565 0.150502 4 6 0 -0.665420 0.680547 -1.021030 5 1 0 -0.296684 -1.438481 -1.681725 6 1 0 -0.296533 1.437293 -1.682711 7 1 0 0.974222 2.438000 0.041947 8 1 0 0.973150 -2.438014 0.044426 9 6 0 0.723111 0.771131 1.451272 10 1 0 1.425672 1.138058 2.231824 11 1 0 -0.272859 1.162804 1.736992 12 6 0 0.722945 -0.769595 1.452093 13 1 0 1.425678 -1.135824 2.232826 14 1 0 -0.273014 -1.160746 1.738530 15 8 0 -1.680289 1.166511 -0.176359 16 8 0 -1.680604 -1.166513 -0.175760 17 6 0 -2.347208 0.000229 0.381390 18 1 0 -3.388729 0.000269 0.033718 19 1 0 -2.202364 0.000501 1.468991 20 6 0 2.039188 0.719545 -0.676292 21 1 0 2.608521 1.236930 -1.442121 22 6 0 2.038891 -0.720750 -0.675567 23 1 0 2.608012 -1.239149 -1.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292271 0.000000 3 C 2.999426 2.747119 0.000000 4 C 1.361799 2.999244 2.292482 0.000000 5 H 1.070784 2.354310 3.666465 2.250059 0.000000 6 H 2.250073 3.666413 2.354271 1.070777 2.875775 7 H 3.680658 3.818612 1.089418 2.628114 4.428696 8 H 2.627829 1.089419 3.818619 3.680425 2.364559 9 C 3.185509 2.548647 1.504316 2.836988 3.967121 10 H 4.273253 3.270390 2.109052 3.893975 4.992087 11 H 3.340460 3.324528 2.160998 2.827253 4.295915 12 C 2.837155 1.504320 2.548620 3.185405 3.362717 13 H 3.894095 2.109014 3.270144 4.273110 4.287405 14 H 2.827792 2.161017 3.324689 3.340586 3.431595 15 O 2.270836 3.838354 2.885572 1.406979 3.311567 16 O 1.406982 2.885361 3.838888 2.270839 2.063282 17 C 2.293035 3.790956 3.791448 2.293038 3.245147 18 H 2.998664 4.770946 4.771348 2.998613 3.817524 19 H 3.004088 3.879925 3.880574 3.004141 3.953391 20 C 3.065289 2.409877 1.360467 2.726769 3.335307 21 H 3.817887 3.376399 2.144296 3.347472 3.956697 22 C 2.726576 1.360473 2.409891 3.065335 2.642424 23 H 3.347193 2.144307 3.376412 3.817964 2.921473 6 7 8 9 10 6 H 0.000000 7 H 2.364461 0.000000 8 H 4.428668 4.876014 0.000000 9 C 3.362335 2.197204 3.512883 0.000000 10 H 4.287087 2.586352 4.216370 1.112424 0.000000 11 H 3.430783 2.460592 4.169318 1.107700 1.769316 12 C 3.966949 3.512879 2.197214 1.540727 2.177372 13 H 4.991830 4.216157 2.586421 2.177362 2.273883 14 H 4.295957 4.169528 2.460555 2.192471 2.900582 15 O 2.063299 2.951402 4.481304 2.929478 3.930286 16 O 3.311550 4.481965 2.950865 3.489921 4.555926 17 C 3.245139 4.133986 4.133201 3.341526 4.353548 18 H 3.817439 4.997793 4.997132 4.417116 5.413380 19 H 3.953453 4.250712 4.249662 3.025325 3.877963 20 C 2.642656 2.145485 3.409700 2.502249 3.001449 21 H 2.921877 2.513157 4.288294 3.484747 3.860929 22 C 3.335520 3.409699 2.145504 2.912118 3.504872 23 H 3.957046 4.288289 2.513192 3.994813 4.531851 11 12 13 14 15 11 H 0.000000 12 C 2.192478 0.000000 13 H 2.900788 1.112431 0.000000 14 H 2.323550 1.107691 1.769323 0.000000 15 O 2.375244 3.489397 4.555431 3.326161 0.000000 16 O 3.326572 2.929931 3.930803 2.376099 2.333024 17 C 2.737181 3.341387 4.353515 2.737147 1.454674 18 H 3.736478 4.417050 5.413436 3.736578 2.079186 19 H 2.268427 3.025023 3.877804 2.267936 2.083103 20 C 3.371347 2.912054 3.504534 3.835771 3.779448 21 H 4.291224 3.994748 4.531480 4.916160 4.472248 22 C 3.835675 2.502206 3.001177 3.371404 4.200389 23 H 4.916052 3.484703 3.860646 4.291270 5.076977 16 17 18 19 20 16 O 0.000000 17 C 1.454669 0.000000 18 H 2.079171 1.098017 0.000000 19 H 2.083113 1.097204 1.862114 0.000000 20 C 4.200548 4.569089 5.521209 4.807289 0.000000 21 H 5.077086 5.423455 6.298764 5.757425 1.085504 22 C 3.779307 4.568898 5.521052 4.807034 1.440295 23 H 4.471911 5.423178 6.298527 5.757057 2.178213 21 22 23 21 H 0.000000 22 C 2.178208 0.000000 23 H 2.476079 1.085502 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786087 1.0814577 1.0093928 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3351813109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000005 0.000000 0.000017 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155529660234E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.017483595 0.002970366 -0.014327957 2 6 0.019139021 -0.006389674 0.010465456 3 6 0.019131719 0.006392153 0.010453108 4 6 -0.017472552 -0.002976697 -0.014310149 5 1 0.000827856 -0.000371186 0.000914850 6 1 0.000830254 0.000371766 0.000916509 7 1 0.001073385 0.000408173 0.000725984 8 1 0.001072385 -0.000407405 0.000725731 9 6 0.001004697 0.000098677 -0.000159839 10 1 -0.000603366 -0.000180329 0.000747938 11 1 -0.000141797 0.000014056 -0.000820338 12 6 0.001001600 -0.000100128 -0.000157579 13 1 -0.000604978 0.000180808 0.000749342 14 1 -0.000143136 -0.000014434 -0.000821896 15 8 -0.002188853 0.000561266 0.001382605 16 8 -0.002178771 -0.000559652 0.001394288 17 6 -0.002069027 0.000000767 0.001132652 18 1 -0.000172585 -0.000000322 0.000095249 19 1 -0.000112885 0.000000220 0.000076845 20 6 0.000210086 0.003046069 0.001163896 21 1 -0.000663393 -0.000240146 -0.000755336 22 6 0.000207918 -0.003044164 0.001164939 23 1 -0.000663983 0.000239815 -0.000756297 ------------------------------------------------------------------- Cartesian Forces: Max 0.019139021 RMS 0.005552199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002925 Magnitude of corrector gradient = 0.0461294783 Magnitude of analytic gradient = 0.0461200314 Magnitude of difference = 0.0001204048 Angle between gradients (degrees)= 0.1491 Pt 12 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000072208 at pt 32 Maximum DWI gradient std dev = 0.054721778 at pt 28 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 = 0.51469 NET REACTION COORDINATE UP TO THIS POINT = 1.02858 # OF POINTS ALONG THE PATH = 12 # 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 -0.694376 -0.676976 -1.044475 2 6 0 1.210271 -1.383887 0.169308 3 6 0 1.210875 1.383902 0.167923 4 6 0 -0.694294 0.676261 -1.044939 5 1 0 -0.284951 -1.445189 -1.668000 6 1 0 -0.284766 1.444012 -1.668960 7 1 0 1.000176 2.446956 0.058738 8 1 0 0.999089 -2.446957 0.061216 9 6 0 0.725368 0.771325 1.451531 10 1 0 1.412332 1.134843 2.248567 11 1 0 -0.276033 1.162570 1.719322 12 6 0 0.725196 -0.769791 1.452354 13 1 0 1.412309 -1.132597 2.249595 14 1 0 -0.276213 -1.160521 1.720836 15 8 0 -1.683586 1.167156 -0.174714 16 8 0 -1.683889 -1.167158 -0.174100 17 6 0 -2.350950 0.000231 0.383336 18 1 0 -3.392590 0.000265 0.035969 19 1 0 -2.204846 0.000505 1.470585 20 6 0 2.039916 0.724005 -0.674696 21 1 0 2.596558 1.232588 -1.456219 22 6 0 2.039615 -0.725207 -0.673969 23 1 0 2.596038 -1.234812 -1.454980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.366574 0.000000 3 C 3.057304 2.767789 0.000000 4 C 1.353237 3.057119 2.366740 0.000000 5 H 1.070777 2.369630 3.689426 2.248626 0.000000 6 H 2.248633 3.689361 2.369535 1.070774 2.889202 7 H 3.721227 3.838193 1.089219 2.687878 4.447692 8 H 2.687602 1.089219 3.838192 3.720969 2.375391 9 C 3.216098 2.554244 1.502869 2.873471 3.957922 10 H 4.308715 3.272330 2.105159 3.936414 4.987668 11 H 3.346268 3.331079 2.160259 2.837706 4.274861 12 C 2.873665 1.502871 2.554220 3.215974 3.348607 13 H 3.936573 2.105127 3.272109 4.308560 4.280882 14 H 2.838242 2.160270 3.331224 3.346351 3.400782 15 O 2.266240 3.873059 2.922719 1.406048 3.318197 16 O 1.406046 2.922510 3.873570 2.266241 2.065445 17 C 2.289430 3.826734 3.827212 2.289431 3.250472 18 H 2.984355 4.808325 4.808717 2.984315 3.827567 19 H 3.010984 3.908055 3.908691 3.011025 3.953068 20 C 3.094485 2.417408 1.353802 2.759576 3.331226 21 H 3.827036 3.377879 2.140292 3.362789 3.939344 22 C 2.759404 1.353805 2.417423 3.094510 2.628703 23 H 3.362516 2.140300 3.377892 3.827089 2.896503 6 7 8 9 10 6 H 0.000000 7 H 2.375271 0.000000 8 H 4.447632 4.893913 0.000000 9 C 3.348185 2.196163 3.516423 0.000000 10 H 4.280508 2.585898 4.217175 1.113253 0.000000 11 H 3.399962 2.456805 4.171803 1.107967 1.769589 12 C 3.957720 3.516424 2.196172 1.541115 2.175716 13 H 4.987389 4.216978 2.585981 2.175709 2.267439 14 H 4.274855 4.172005 2.456756 2.192651 2.897996 15 O 2.065459 2.982443 4.507130 2.933328 3.931672 16 O 3.318186 4.507797 2.981884 3.493552 4.555777 17 C 3.250468 4.161955 4.161160 3.346545 4.350715 18 H 3.827501 5.028241 5.027562 4.422209 5.410188 19 H 3.953121 4.272072 4.271018 3.029964 3.869878 20 C 2.628900 2.141855 3.417585 2.500223 3.017966 21 H 2.896892 2.513607 4.288771 3.488427 3.890679 22 C 3.331406 3.417588 2.141871 2.912834 3.520580 23 H 3.939659 4.288768 2.513640 3.996472 4.553316 11 12 13 14 15 11 H 0.000000 12 C 2.192658 0.000000 13 H 2.898186 1.113259 0.000000 14 H 2.323092 1.107959 1.769597 0.000000 15 O 2.359787 3.493042 4.555294 3.315401 0.000000 16 O 3.315831 2.933759 3.932167 2.360588 2.334314 17 C 2.727851 3.346402 4.350671 2.727780 1.455510 18 H 3.727943 4.422137 5.410228 3.728003 2.080077 19 H 2.265521 3.029659 3.869701 2.265001 2.083217 20 C 3.359655 2.912775 3.520275 3.828115 3.782966 21 H 4.282609 3.996412 4.552976 4.906471 4.468352 22 C 3.828024 2.500187 3.017732 3.359710 4.206248 23 H 4.906366 3.488393 3.890442 4.282657 5.071855 16 17 18 19 20 16 O 0.000000 17 C 1.455507 0.000000 18 H 2.080064 1.098034 0.000000 19 H 2.083224 1.097022 1.862487 0.000000 20 C 4.206402 4.574165 5.526388 4.810789 0.000000 21 H 5.071965 5.420378 6.294056 5.756534 1.085948 22 C 3.782813 4.573972 5.526227 4.810532 1.449213 23 H 4.467997 5.420095 6.293807 5.756164 2.180615 21 22 23 21 H 0.000000 22 C 2.180610 0.000000 23 H 2.467400 1.085947 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644254 1.0706610 1.0006903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5532525802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000143 0.000000 0.000394 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225479174556E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.37D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.53D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=8.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.58D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.77D-08 Max=2.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=5.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016449330 0.000197098 -0.014195538 2 6 0.017645732 -0.005947961 0.010532052 3 6 0.017640994 0.005950926 0.010521731 4 6 -0.016439870 -0.000202395 -0.014183329 5 1 0.000051090 0.000120205 0.000641419 6 1 0.000052178 -0.000119954 0.000643175 7 1 0.001608085 0.000549872 0.001018598 8 1 0.001607626 -0.000549384 0.001018853 9 6 0.001882418 0.000244066 0.000538123 10 1 -0.000839055 -0.000200812 0.000835597 11 1 -0.000060956 -0.000041516 -0.001022640 12 6 0.001878690 -0.000245130 0.000540554 13 1 -0.000840570 0.000201639 0.000836467 14 1 -0.000061843 0.000041003 -0.001023733 15 8 -0.003016090 0.000309562 0.001123962 16 8 -0.003007326 -0.000309092 0.001134109 17 6 -0.002426658 0.000000878 0.001231230 18 1 -0.000208965 -0.000000163 0.000129188 19 1 -0.000139007 0.000000205 0.000079550 20 6 0.001135322 0.001200936 0.000337429 21 1 -0.000572788 -0.000235609 -0.000536564 22 6 0.001133725 -0.001199967 0.000337031 23 1 -0.000573403 0.000235590 -0.000537262 ------------------------------------------------------------------- Cartesian Forces: Max 0.017645732 RMS 0.005268841 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022736 at pt 35 Maximum DWI gradient std dev = 0.016923145 at pt 25 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 = 0.51484 NET REACTION COORDINATE UP TO THIS POINT = 1.54342 # 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 -0.722928 -0.675167 -1.068458 2 6 0 1.241131 -1.393303 0.187006 3 6 0 1.241728 1.393322 0.185605 4 6 0 -0.722832 0.674443 -1.068902 5 1 0 -0.284700 -1.448470 -1.663506 6 1 0 -0.284493 1.447300 -1.664444 7 1 0 1.037450 2.458041 0.081595 8 1 0 1.036357 -2.458031 0.084078 9 6 0 0.729140 0.771617 1.452872 10 1 0 1.395693 1.132306 2.268598 11 1 0 -0.279070 1.161553 1.697940 12 6 0 0.728961 -0.770084 1.453700 13 1 0 1.395645 -1.130043 2.269648 14 1 0 -0.279274 -1.159516 1.699436 15 8 0 -1.688092 1.167472 -0.173490 16 8 0 -1.688384 -1.167473 -0.172865 17 6 0 -2.355398 0.000232 0.385445 18 1 0 -3.397467 0.000261 0.039127 19 1 0 -2.207697 0.000509 1.472301 20 6 0 2.041676 0.726355 -0.673903 21 1 0 2.587151 1.229045 -1.467402 22 6 0 2.041372 -0.727554 -0.673176 23 1 0 2.586620 -1.231273 -1.466177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439147 0.000000 3 C 3.116279 2.786626 0.000000 4 C 1.349611 3.116092 2.439277 0.000000 5 H 1.069637 2.399083 3.718195 2.247726 0.000000 6 H 2.247730 3.718120 2.398946 1.069634 2.895770 7 H 3.773400 3.858167 1.089116 2.757437 4.478201 8 H 2.757177 1.089116 3.858161 3.773129 2.412147 9 C 3.249430 2.559576 1.501742 2.911531 3.958342 10 H 4.346431 3.276525 2.104922 3.979535 4.994554 11 H 3.350152 3.334850 2.157244 2.844225 4.255770 12 C 2.911747 1.501743 2.559555 3.249289 3.347340 13 H 3.979726 2.104894 3.276324 4.346266 4.288899 14 H 2.844761 2.157251 3.334984 3.350201 3.375337 15 O 2.264471 3.907413 2.960372 1.405905 3.321567 16 O 1.405902 2.960163 3.907906 2.264472 2.066712 17 C 2.288003 3.862167 3.862635 2.288003 3.253418 18 H 2.972559 4.845666 4.846050 2.972528 3.832375 19 H 3.019360 3.935620 3.936247 3.019391 3.953573 20 C 3.124576 2.423837 1.350377 2.793067 3.334847 21 H 3.839506 3.380169 2.137658 3.379700 3.931294 22 C 2.792911 1.350378 2.423850 3.124583 2.628894 23 H 3.379429 2.137664 3.380180 3.839538 2.886276 6 7 8 9 10 6 H 0.000000 7 H 2.412008 0.000000 8 H 4.478122 4.916073 0.000000 9 C 3.346888 2.195332 3.521165 0.000000 10 H 4.288481 2.582421 4.218030 1.113462 0.000000 11 H 3.374508 2.454930 4.175678 1.108421 1.769558 12 C 3.958118 3.521169 2.195340 1.541701 2.174323 13 H 4.994260 4.217846 2.582510 2.174318 2.262349 14 H 4.255726 4.175870 2.454874 2.192480 2.895153 15 O 2.066721 3.026420 4.542382 2.940199 3.933798 16 O 3.321559 4.543047 3.025851 3.499645 4.556453 17 C 3.253413 4.200543 4.199747 3.353924 4.347245 18 H 3.832320 5.070599 5.069913 4.429735 5.406149 19 H 3.953616 4.301686 4.300635 3.036444 3.859983 20 C 2.629068 2.139623 3.424254 2.499595 3.039804 21 H 2.886659 2.512249 4.290289 3.491339 3.922579 22 C 3.335004 3.424260 2.139636 2.913683 3.539777 23 H 3.931583 4.290287 2.512279 3.997830 4.577484 11 12 13 14 15 11 H 0.000000 12 C 2.192488 0.000000 13 H 2.895330 1.113468 0.000000 14 H 2.321070 1.108414 1.769566 0.000000 15 O 2.342570 3.499145 4.555978 3.302650 0.000000 16 O 3.303096 2.940610 3.934273 2.343324 2.334946 17 C 2.717066 3.353777 4.347190 2.716961 1.456075 18 H 3.718153 4.429656 5.406176 3.718177 2.080757 19 H 2.262418 3.036135 3.859790 2.261872 2.083367 20 C 3.346775 2.913631 3.539500 3.817860 3.788954 21 H 4.270734 3.997777 4.577174 4.893923 4.467181 22 C 3.817771 2.499566 3.039601 3.346831 4.213041 23 H 4.893816 3.491314 3.922379 4.270785 5.069337 16 17 18 19 20 16 O 0.000000 17 C 1.456075 0.000000 18 H 2.080747 1.098110 0.000000 19 H 2.083372 1.096846 1.862671 0.000000 20 C 4.213191 4.580800 5.533525 4.815622 0.000000 21 H 5.069450 5.419577 6.292471 5.756884 1.086223 22 C 3.788789 4.580605 5.533359 4.815364 1.453909 23 H 4.466810 5.419285 6.292210 5.756510 2.181047 21 22 23 21 H 0.000000 22 C 2.181043 0.000000 23 H 2.460318 1.086222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8496874 1.0586399 0.9913467 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6729048354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000110 0.000000 0.000387 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289509352965E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.67D-06 Max=5.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.80D-07 Max=7.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.64D-08 Max=2.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-09 Max=3.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014419370 -0.000064398 -0.012152394 2 6 0.015527726 -0.004445985 0.009107807 3 6 0.015524898 0.004448703 0.009100458 4 6 -0.014412578 0.000059972 -0.012144035 5 1 -0.000331790 0.000083445 0.000095280 6 1 -0.000331063 -0.000083311 0.000096402 7 1 0.001836202 0.000495460 0.001116986 8 1 0.001836054 -0.000495134 0.001117352 9 6 0.002328437 0.000246789 0.001029550 10 1 -0.000868908 -0.000133759 0.000788129 11 1 0.000002182 -0.000087220 -0.001022202 12 6 0.002324815 -0.000247425 0.001031507 13 1 -0.000870152 0.000134571 0.000788804 14 1 0.000001427 0.000086603 -0.001023071 15 8 -0.003421155 0.000028153 0.000536773 16 8 -0.003413616 -0.000028057 0.000545129 17 6 -0.002447991 0.000000538 0.001100607 18 1 -0.000229641 -0.000000126 0.000159501 19 1 -0.000124646 0.000000185 0.000071696 20 6 0.001130040 0.000684127 0.000195300 21 1 -0.000384406 -0.000158849 -0.000367031 22 6 0.001128448 -0.000683149 0.000194966 23 1 -0.000384913 0.000158866 -0.000367515 ------------------------------------------------------------------- Cartesian Forces: Max 0.015527726 RMS 0.004602526 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009364 at pt 34 Maximum DWI gradient std dev = 0.011341611 at pt 47 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 = 0.51511 NET REACTION COORDINATE UP TO THIS POINT = 2.05853 # 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 -0.751063 -0.674192 -1.091595 2 6 0 1.271649 -1.401155 0.204494 3 6 0 1.272241 1.401179 0.203080 4 6 0 -0.750955 0.673459 -1.092023 5 1 0 -0.293041 -1.450088 -1.666656 6 1 0 -0.292817 1.448920 -1.667576 7 1 0 1.082899 2.469577 0.108847 8 1 0 1.081803 -2.469557 0.111340 9 6 0 0.734175 0.771875 1.455155 10 1 0 1.377384 1.131098 2.289904 11 1 0 -0.281374 1.159830 1.674501 12 6 0 0.733988 -0.770343 1.455985 13 1 0 1.377312 -1.128815 2.290974 14 1 0 -0.281601 -1.157808 1.675980 15 8 0 -1.693742 1.167443 -0.173075 16 8 0 -1.694023 -1.167445 -0.172437 17 6 0 -2.360454 0.000233 0.387565 18 1 0 -3.403366 0.000258 0.043447 19 1 0 -2.210311 0.000513 1.473938 20 6 0 2.043862 0.727809 -0.673530 21 1 0 2.580293 1.226426 -1.476060 22 6 0 2.043555 -0.729006 -0.672804 23 1 0 2.579752 -1.228656 -1.474847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.509917 0.000000 3 C 3.174446 2.802335 0.000000 4 C 1.347651 3.174257 2.510018 0.000000 5 H 1.068875 2.439641 3.751765 2.247074 0.000000 6 H 2.247075 3.751683 2.439475 1.068873 2.899008 7 H 3.832461 3.876512 1.089130 2.833929 4.517676 8 H 2.833688 1.089129 3.876504 3.832185 2.467951 9 C 3.283744 2.564194 1.501077 2.950155 3.967114 10 H 4.384506 3.282137 2.106854 4.022026 5.010709 11 H 3.351944 3.336382 2.153381 2.847932 4.239709 12 C 2.950387 1.501078 2.564176 3.283591 3.356744 13 H 4.022243 2.106831 3.281953 4.384335 4.307683 14 H 2.848464 2.153386 3.336506 3.351966 3.355409 15 O 2.263613 3.941294 2.998863 1.406177 3.323284 16 O 1.406173 2.998651 3.941772 2.263613 2.067687 17 C 2.287554 3.897380 3.897840 2.287554 3.255373 18 H 2.962754 4.883201 4.883581 2.962731 3.834328 19 H 3.027637 3.962348 3.962967 3.027661 3.955186 20 C 3.154678 2.428936 1.348063 2.826499 3.345243 21 H 3.854620 3.382454 2.135662 3.398599 3.931425 22 C 2.826354 1.348064 2.428948 3.154670 2.639580 23 H 3.398329 2.135667 3.382463 3.854635 2.887692 6 7 8 9 10 6 H 0.000000 7 H 2.467795 0.000000 8 H 4.517587 4.939135 0.000000 9 C 3.356270 2.194618 3.526126 0.000000 10 H 4.307230 2.575899 4.218795 1.113358 0.000000 11 H 3.354576 2.455189 4.180213 1.109036 1.769471 12 C 3.966874 3.526131 2.194625 1.542218 2.173674 13 H 5.010406 4.218624 2.575989 2.173670 2.259914 14 H 4.239637 4.180393 2.455129 2.191857 2.892788 15 O 2.067693 3.079735 4.583920 2.949981 3.936928 16 O 3.323279 4.584577 3.079162 3.508014 4.558505 17 C 3.255368 4.246413 4.245621 3.363318 4.343867 18 H 3.834284 5.121365 5.120678 4.439319 5.401938 19 H 3.955220 4.336470 4.335428 3.043903 3.849101 20 C 2.639734 2.137597 3.429975 2.499705 3.064112 21 H 2.888069 2.509890 4.292506 3.493823 3.954563 22 C 3.345380 3.429981 2.137608 2.914675 3.561097 23 H 3.931693 4.292503 2.509915 3.999149 4.602986 11 12 13 14 15 11 H 0.000000 12 C 2.191866 0.000000 13 H 2.892953 1.113362 0.000000 14 H 2.317638 1.109030 1.769478 0.000000 15 O 2.325592 3.507524 4.558039 3.289368 0.000000 16 O 3.289827 2.950371 3.937384 2.326301 2.334888 17 C 2.706185 3.363165 4.343802 2.706049 1.456435 18 H 3.708338 4.439233 5.401950 3.708328 2.081349 19 H 2.259432 3.043589 3.848892 2.258861 2.083559 20 C 3.332660 2.914630 3.560847 3.805723 3.796501 21 H 4.256714 3.999103 4.602703 4.879587 4.468627 22 C 3.805632 2.499684 3.063937 3.332717 4.220621 23 H 4.879477 3.493805 3.954395 4.256767 5.069384 16 17 18 19 20 16 O 0.000000 17 C 1.456435 0.000000 18 H 2.081343 1.098218 0.000000 19 H 2.083562 1.096699 1.862709 0.000000 20 C 4.220766 4.588387 5.542173 4.820640 0.000000 21 H 5.069500 5.421036 6.294169 5.758058 1.086477 22 C 3.796325 4.588188 5.542002 4.820381 1.456815 23 H 4.468240 5.420736 6.293897 5.757681 2.181064 21 22 23 21 H 0.000000 22 C 2.181060 0.000000 23 H 2.455082 1.086476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8354598 1.0458065 0.9816386 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7462481594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000129 0.000000 0.000365 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345121525993E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.89D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=4.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.72D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.37D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.81D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012190675 -0.000082928 -0.009832464 2 6 0.013220500 -0.003042247 0.007610267 3 6 0.013218975 0.003044742 0.007605430 4 6 -0.012186276 0.000079421 -0.009827348 5 1 -0.000518434 0.000040407 -0.000217014 6 1 -0.000517893 -0.000040421 -0.000216258 7 1 0.001826302 0.000347087 0.001091001 8 1 0.001826338 -0.000346836 0.001091297 9 6 0.002498722 0.000212201 0.001281431 10 1 -0.000801635 -0.000077533 0.000648337 11 1 0.000088439 -0.000109697 -0.000928215 12 6 0.002495404 -0.000212591 0.001282809 13 1 -0.000802689 0.000078205 0.000648803 14 1 0.000087876 0.000109070 -0.000928951 15 8 -0.003600107 -0.000167621 -0.000109479 16 8 -0.003593714 0.000167534 -0.000102756 17 6 -0.002336990 0.000000215 0.000910060 18 1 -0.000233526 -0.000000105 0.000183133 19 1 -0.000086953 0.000000155 0.000054938 20 6 0.001036444 0.000407635 0.000111922 21 1 -0.000232348 -0.000096080 -0.000234221 22 6 0.001034985 -0.000406721 0.000111786 23 1 -0.000232744 0.000096108 -0.000234510 ------------------------------------------------------------------- Cartesian Forces: Max 0.013220500 RMS 0.003880373 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 34 Maximum DWI gradient std dev = 0.009303304 at pt 71 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 = 0.51525 NET REACTION COORDINATE UP TO THIS POINT = 2.57378 # 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 -0.778796 -0.673621 -1.113523 2 6 0 1.301993 -1.407346 0.221775 3 6 0 1.302582 1.407376 0.220352 4 6 0 -0.778681 0.672881 -1.113941 5 1 0 -0.307590 -1.450806 -1.675214 6 1 0 -0.307352 1.449638 -1.676119 7 1 0 1.133853 2.480369 0.139110 8 1 0 1.132759 -2.480341 0.141612 9 6 0 0.740401 0.772047 1.458235 10 1 0 1.358791 1.131013 2.311235 11 1 0 -0.282260 1.157716 1.650266 12 6 0 0.740206 -0.770516 1.459067 13 1 0 1.358697 -1.128712 2.312323 14 1 0 -0.282508 -1.155711 1.651728 15 8 0 -1.700673 1.167153 -0.173728 16 8 0 -1.700943 -1.167155 -0.173079 17 6 0 -2.366096 0.000233 0.389608 18 1 0 -3.410329 0.000255 0.049163 19 1 0 -2.212151 0.000517 1.475334 20 6 0 2.046421 0.728726 -0.673444 21 1 0 2.575630 1.224652 -1.482691 22 6 0 2.046111 -0.729920 -0.672717 23 1 0 2.575079 -1.226883 -1.481484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578964 0.000000 3 C 3.231394 2.814722 0.000000 4 C 1.346502 3.231204 2.579045 0.000000 5 H 1.068433 2.488215 3.788803 2.246553 0.000000 6 H 2.246554 3.788713 2.488026 1.068432 2.900445 7 H 3.895507 3.892228 1.089213 2.914607 4.563296 8 H 2.914385 1.089212 3.892220 3.895230 2.536810 9 C 3.318411 2.567873 1.500681 2.988901 3.982193 10 H 4.422098 3.288212 2.109817 4.063312 5.033328 11 H 3.352442 3.336163 2.149118 2.849971 4.226564 12 C 2.989142 1.500682 2.567858 3.318249 3.374076 13 H 4.063546 2.109797 3.288044 4.421923 4.333672 14 H 2.850496 2.149123 3.336280 3.352441 3.340098 15 O 2.263078 3.974981 3.038511 1.406547 3.323981 16 O 1.406544 3.038293 3.975445 2.263078 2.068405 17 C 2.287576 3.932470 3.932925 2.287575 3.256755 18 H 2.954812 4.921089 4.921466 2.954795 3.834846 19 H 3.034987 3.987819 3.988431 3.035005 3.957227 20 C 3.184666 2.432775 1.346378 2.859783 3.360844 21 H 3.871937 3.384490 2.134102 3.419331 3.938033 22 C 2.859646 1.346378 2.432784 3.184647 2.657929 23 H 3.419061 2.134106 3.384496 3.871937 2.897837 6 7 8 9 10 6 H 0.000000 7 H 2.536638 0.000000 8 H 4.563200 4.960711 0.000000 9 C 3.373586 2.193914 3.530647 0.000000 10 H 4.333191 2.566999 4.219032 1.113047 0.000000 11 H 3.339264 2.457312 4.184946 1.109708 1.769362 12 C 3.981941 3.530652 2.193920 1.542564 2.173626 13 H 5.033019 4.218872 2.567087 2.173624 2.259725 14 H 4.226468 4.185113 2.457249 2.190898 2.891007 15 O 2.068409 3.139577 4.629469 2.962812 3.941658 16 O 3.323978 4.630115 3.139005 3.518785 4.562386 17 C 3.256751 4.296914 4.296130 3.374608 4.341209 18 H 3.834811 5.177707 5.177021 4.450809 5.398157 19 H 3.957255 4.373889 4.372859 3.051740 3.837758 20 C 2.658067 2.135716 3.434705 2.500324 3.089171 21 H 2.898209 2.507147 4.295021 3.495992 3.985390 22 C 3.360963 3.434711 2.135724 2.915774 3.583218 23 H 3.938281 4.295018 2.507167 4.000464 4.628580 11 12 13 14 15 11 H 0.000000 12 C 2.190907 0.000000 13 H 2.891161 1.113051 0.000000 14 H 2.313427 1.109701 1.769369 0.000000 15 O 2.310614 3.518306 4.561929 3.277070 0.000000 16 O 3.277540 2.963179 3.942093 2.311279 2.334309 17 C 2.696553 3.374450 4.341133 2.696386 1.456653 18 H 3.699738 4.450715 5.398154 3.699695 2.081888 19 H 2.257031 3.051422 3.837534 2.256436 2.083760 20 C 3.317592 2.915737 3.582994 3.792287 3.805608 21 H 4.241159 4.000427 4.628324 4.864120 4.472522 22 C 3.792193 2.500307 3.089019 3.317651 4.229216 23 H 4.864006 3.495979 3.985248 4.241213 5.071853 16 17 18 19 20 16 O 0.000000 17 C 1.456654 0.000000 18 H 2.081884 1.098329 0.000000 19 H 2.083761 1.096586 1.862684 0.000000 20 C 4.229358 4.596856 5.552383 4.825243 0.000000 21 H 5.071972 5.424514 6.299002 5.759450 1.086686 22 C 3.805420 4.596654 5.552207 4.824983 1.458646 23 H 4.472120 5.424206 6.298720 5.759068 2.181012 21 22 23 21 H 0.000000 22 C 2.181009 0.000000 23 H 2.451535 1.086685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8221702 1.0323162 0.9715914 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.7960184696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000186 0.000000 0.000353 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392091801289E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.45D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010061937 -0.000067098 -0.007688279 2 6 0.011043714 -0.001949690 0.006242122 3 6 0.011042988 0.001951859 0.006239145 4 6 -0.010059371 0.000064388 -0.007685512 5 1 -0.000577093 0.000014832 -0.000344815 6 1 -0.000576697 -0.000014935 -0.000344313 7 1 0.001666484 0.000173490 0.000984676 8 1 0.001666623 -0.000173248 0.000984836 9 6 0.002510319 0.000173448 0.001355733 10 1 -0.000677707 -0.000046209 0.000493044 11 1 0.000167048 -0.000110869 -0.000786178 12 6 0.002507429 -0.000173672 0.001356574 13 1 -0.000678587 0.000046716 0.000493328 14 1 0.000166653 0.000110292 -0.000786797 15 8 -0.003680184 -0.000238562 -0.000670941 16 8 -0.003674850 0.000238342 -0.000665632 17 6 -0.002159139 0.000000037 0.000709361 18 1 -0.000226500 -0.000000089 0.000200063 19 1 -0.000041754 0.000000126 0.000034178 20 6 0.000954044 0.000267007 0.000086146 21 1 -0.000132021 -0.000053566 -0.000146389 22 6 0.000952842 -0.000266188 0.000086194 23 1 -0.000132303 0.000053591 -0.000146542 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043714 RMS 0.003214367 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000198 at pt 79 Maximum DWI gradient std dev = 0.010156336 at pt 36 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 = 0.51532 NET REACTION COORDINATE UP TO THIS POINT = 3.08910 # 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 -0.806112 -0.673270 -1.134061 2 6 0 1.332276 -1.411985 0.238861 3 6 0 1.332864 1.412021 0.237431 4 6 0 -0.805992 0.672522 -1.134472 5 1 0 -0.326496 -1.451063 -1.687271 6 1 0 -0.326245 1.449892 -1.688163 7 1 0 1.187994 2.489617 0.171051 8 1 0 1.186903 -2.489579 0.173561 9 6 0 0.747874 0.772132 1.462009 10 1 0 1.341130 1.131633 2.331918 11 1 0 -0.281197 1.155494 1.626282 12 6 0 0.747672 -0.770601 1.462842 13 1 0 1.341013 -1.129314 2.333023 14 1 0 -0.281464 -1.153508 1.627729 15 8 0 -1.709145 1.166739 -0.175644 16 8 0 -1.709404 -1.166742 -0.174983 17 6 0 -2.372338 0.000233 0.391508 18 1 0 -3.418440 0.000252 0.056529 19 1 0 -2.212793 0.000521 1.476351 20 6 0 2.049447 0.729309 -0.673481 21 1 0 2.572619 1.223547 -1.487885 22 6 0 2.049133 -0.730501 -0.672754 23 1 0 2.572061 -1.225779 -1.486683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.646378 0.000000 3 C 3.287042 2.824006 0.000000 4 C 1.345792 3.286853 2.646446 0.000000 5 H 1.068193 2.542250 3.828211 2.246133 0.000000 6 H 2.246134 3.828114 2.542044 1.068192 2.900956 7 H 3.960256 3.904857 1.089315 2.997032 4.612591 8 H 2.996826 1.089314 3.904851 3.959983 2.613730 9 C 3.353153 2.570599 1.500421 3.027563 4.001853 10 H 4.458849 3.294080 2.113188 4.103264 5.060156 11 H 3.352522 3.334694 2.144740 2.851392 4.216139 12 C 3.027808 1.500422 2.570587 3.352986 3.397069 13 H 4.103510 2.113172 3.293927 4.458673 4.364272 14 H 2.851906 2.144743 3.334805 3.352502 3.328632 15 O 2.262668 4.008974 3.079709 1.406872 3.324097 16 O 1.406869 3.079485 4.009426 2.262668 2.068885 17 C 2.287801 3.967597 3.968048 2.287800 3.257768 18 H 2.948795 4.959532 4.959910 2.948783 3.835006 19 H 3.040887 4.011741 4.012348 3.040900 3.959004 20 C 3.214588 2.435537 1.345120 2.892968 3.380369 21 H 3.890878 3.386168 2.132892 3.441444 3.949451 22 C 2.892837 1.345120 2.435544 3.214560 2.681803 23 H 3.441172 2.132895 3.386172 3.890866 2.914210 6 7 8 9 10 6 H 0.000000 7 H 2.613546 0.000000 8 H 4.612490 4.979196 0.000000 9 C 3.396568 2.193179 3.534346 0.000000 10 H 4.363769 2.556740 4.218467 1.112625 0.000000 11 H 3.327799 2.460915 4.189544 1.110379 1.769304 12 C 4.001590 3.534349 2.193184 1.542733 2.173931 13 H 5.059841 4.218317 2.556823 2.173930 2.260947 14 H 4.216022 4.189699 2.460852 2.189770 2.889734 15 O 2.068888 3.203688 4.677360 2.979021 3.948832 16 O 3.324096 4.677992 3.203119 3.532307 4.568680 17 C 3.257766 4.349896 4.349122 3.387850 4.339942 18 H 3.834980 5.237298 5.236615 4.464230 5.395454 19 H 3.959026 4.411888 4.410872 3.059598 3.826457 20 C 2.681927 2.134015 3.438415 2.501248 3.113840 21 H 2.914577 2.504433 4.297432 3.497905 4.014463 22 C 3.380472 3.438419 2.134021 2.916915 3.605117 23 H 3.949683 4.297428 2.504449 4.001760 4.653418 11 12 13 14 15 11 H 0.000000 12 C 2.189778 0.000000 13 H 2.889878 1.112629 0.000000 14 H 2.309003 1.110373 1.769310 0.000000 15 O 2.299151 3.531837 4.568230 3.267105 0.000000 16 O 3.267585 2.979366 3.949245 2.299774 2.333482 17 C 2.689268 3.387685 4.339854 2.689073 1.456785 18 H 3.693373 4.464126 5.395436 3.693298 2.082376 19 H 2.255549 3.059275 3.826218 2.254934 2.083942 20 C 3.301885 2.916885 3.604916 3.778057 3.816569 21 H 4.224563 4.001730 4.653187 4.848014 4.478694 22 C 3.777961 2.501236 3.113709 3.301945 4.239256 23 H 4.847896 3.497896 4.014342 4.224618 5.076582 16 17 18 19 20 16 O 0.000000 17 C 1.456786 0.000000 18 H 2.082373 1.098426 0.000000 19 H 2.083941 1.096512 1.862654 0.000000 20 C 4.239394 4.606293 5.564371 4.829037 0.000000 21 H 5.076703 5.429661 6.306699 5.760439 1.086846 22 C 3.816370 4.606087 5.564190 4.828774 1.459810 23 H 4.478279 5.429346 6.306406 5.760053 2.181007 21 22 23 21 H 0.000000 22 C 2.181005 0.000000 23 H 2.449327 1.086846 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8099722 1.0182213 0.9611323 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8296082580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000262 0.000000 0.000350 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.431017715448E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008152293 -0.000048180 -0.005861514 2 6 0.009091972 -0.001172267 0.005027761 3 6 0.009091668 0.001174043 0.005026056 4 6 -0.008150999 0.000046111 -0.005860251 5 1 -0.000560544 0.000002198 -0.000366504 6 1 -0.000560278 -0.000002331 -0.000366197 7 1 0.001431025 0.000023219 0.000835595 8 1 0.001431209 -0.000022979 0.000835619 9 6 0.002447443 0.000144758 0.001321108 10 1 -0.000532477 -0.000032462 0.000353437 11 1 0.000225569 -0.000100804 -0.000630019 12 6 0.002445071 -0.000144867 0.001321545 13 1 -0.000533188 0.000032823 0.000353575 14 1 0.000225314 0.000100307 -0.000630523 15 8 -0.003699204 -0.000219927 -0.001091811 16 8 -0.003694852 0.000219609 -0.001087692 17 6 -0.001957196 -0.000000023 0.000527185 18 1 -0.000211541 -0.000000069 0.000210241 19 1 -0.000000221 0.000000100 0.000012251 20 6 0.000904572 0.000200538 0.000125494 21 1 -0.000072283 -0.000028568 -0.000090478 22 6 0.000903694 -0.000199818 0.000125668 23 1 -0.000072462 0.000028591 -0.000090547 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091972 RMS 0.002636496 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= -0.0000122367 Current lowest Hessian eigenvalue = 0.0000004044 Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001324 at pt 70 Maximum DWI gradient std dev = 0.012313027 at pt 36 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 = 0.51532 NET REACTION COORDINATE UP TO THIS POINT = 3.60442 # 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 -0.832978 -0.673046 -1.153114 2 6 0 1.362491 -1.415278 0.255670 3 6 0 1.363078 1.415320 0.254236 4 6 0 -0.832855 0.672291 -1.153522 5 1 0 -0.348391 -1.451078 -1.701401 6 1 0 -0.348131 1.449903 -1.702284 7 1 0 1.243361 2.496928 0.203419 8 1 0 1.242273 -2.496881 0.205936 9 6 0 0.756764 0.772150 1.466416 10 1 0 1.325486 1.132623 2.351570 11 1 0 -0.277789 1.153317 1.603433 12 6 0 0.756554 -0.770619 1.467249 13 1 0 1.325347 -1.130289 2.352688 14 1 0 -0.278073 -1.151349 1.604865 15 8 0 -1.719463 1.166329 -0.178962 16 8 0 -1.719712 -1.166333 -0.178292 17 6 0 -2.379238 0.000233 0.393229 18 1 0 -3.427803 0.000249 0.065789 19 1 0 -2.211947 0.000525 1.476874 20 6 0 2.053130 0.729680 -0.673413 21 1 0 2.570881 1.222911 -1.492039 22 6 0 2.052814 -0.730871 -0.672686 23 1 0 2.570317 -1.225143 -1.490839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712133 0.000000 3 C 3.341342 2.830598 0.000000 4 C 1.345336 3.341154 2.712194 0.000000 5 H 1.068072 2.599717 3.869093 2.245790 0.000000 6 H 2.245791 3.868989 2.599501 1.068072 2.900981 7 H 4.024935 3.914368 1.089400 3.079166 4.663557 8 H 3.078971 1.089400 3.914364 4.024666 2.694783 9 C 3.387891 2.572480 1.500222 3.066094 4.024820 10 H 4.494687 3.299389 2.116634 4.141981 5.089592 11 H 3.352966 3.332365 2.140426 2.853118 4.208299 12 C 3.066339 1.500223 2.572470 3.387721 3.424073 13 H 4.142232 2.116620 3.299249 4.494512 4.397721 14 H 2.853619 2.140429 3.332472 3.352931 3.320569 15 O 2.262327 4.043766 3.122774 1.407095 3.323925 16 O 1.407091 3.122542 4.044206 2.262328 2.069170 17 C 2.288099 4.002890 4.003338 2.288100 3.258545 18 H 2.944854 4.998668 4.999047 2.944845 3.835634 19 H 3.045010 4.033912 4.034513 3.045020 3.959978 20 C 3.244592 2.437422 1.344174 2.926211 3.402906 21 H 3.910982 3.387438 2.131967 3.464562 3.964366 22 C 2.926082 1.344174 2.437427 3.244557 2.709749 23 H 3.464288 2.131969 3.387441 3.910961 2.935003 6 7 8 9 10 6 H 0.000000 7 H 2.694590 0.000000 8 H 4.663453 4.993810 0.000000 9 C 3.423566 2.192441 3.537103 0.000000 10 H 4.397203 2.546100 4.217105 1.112152 0.000000 11 H 3.319740 2.465609 4.193749 1.111018 1.769358 12 C 4.024549 3.537105 2.192445 1.542770 2.174405 13 H 5.089275 4.216963 2.546178 2.174405 2.262912 14 H 4.208166 4.193893 2.465545 2.188585 2.888858 15 O 2.069173 3.270326 4.726430 2.999057 3.959349 16 O 3.323925 4.727048 3.269762 3.549043 4.578059 17 C 3.258544 4.403718 4.402954 3.403247 4.340781 18 H 3.835617 5.298312 5.297633 4.479753 5.394517 19 H 3.959994 4.448918 4.447916 3.067370 3.815779 20 C 2.709863 2.132540 3.441140 2.502246 3.137252 21 H 2.935364 2.502000 4.299439 3.499523 4.041347 22 C 3.402997 3.441142 2.132544 2.917974 3.625981 23 H 3.964584 4.299435 2.502012 4.002938 4.676834 11 12 13 14 15 11 H 0.000000 12 C 2.188593 0.000000 13 H 2.888993 1.112155 0.000000 14 H 2.304666 1.111012 1.769362 0.000000 15 O 2.292493 3.548583 4.577617 3.260564 0.000000 16 O 3.261051 2.999381 3.959740 2.293075 2.332662 17 C 2.685197 3.403075 4.340681 2.684976 1.456875 18 H 3.690054 4.479639 5.394484 3.689950 2.082803 19 H 2.255197 3.067043 3.815526 2.254565 2.084090 20 C 3.285830 2.917952 3.625802 3.763420 3.829831 21 H 4.207339 4.002915 4.676626 4.831611 4.487140 22 C 3.763321 2.502237 3.137137 3.285891 4.251259 23 H 4.831490 3.499517 4.041244 4.207394 5.083540 16 17 18 19 20 16 O 0.000000 17 C 1.456876 0.000000 18 H 2.082802 1.098502 0.000000 19 H 2.084089 1.096482 1.862650 0.000000 20 C 4.251394 4.616893 5.578451 4.831799 0.000000 21 H 5.083660 5.436253 6.317114 5.760565 1.086964 22 C 3.829622 4.616684 5.578265 4.831535 1.460551 23 H 4.486713 5.435932 6.316813 5.760177 2.181056 21 22 23 21 H 0.000000 22 C 2.181054 0.000000 23 H 2.448055 1.086964 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7989113 1.0035287 0.9501488 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8467500749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000351 0.000000 0.000356 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462814340545E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006504646 -0.000032962 -0.004377056 2 6 0.007372413 -0.000657008 0.003961690 3 6 0.007372285 0.000658374 0.003960789 4 6 -0.006504129 0.000031403 -0.004376614 5 1 -0.000504957 -0.000002658 -0.000335114 6 1 -0.000504805 0.000002530 -0.000334958 7 1 0.001171541 -0.000081653 0.000672416 8 1 0.001171729 0.000081878 0.000672335 9 6 0.002348212 0.000124968 0.001224161 10 1 -0.000388071 -0.000026246 0.000240773 11 1 0.000259567 -0.000087263 -0.000479735 12 6 0.002346412 -0.000125006 0.001224354 13 1 -0.000388614 0.000026494 0.000240813 14 1 0.000259420 0.000086853 -0.000480130 15 8 -0.003653787 -0.000161593 -0.001357222 16 8 -0.003650336 0.000161212 -0.001354063 17 6 -0.001757059 -0.000000017 0.000376514 18 1 -0.000190046 -0.000000041 0.000213358 19 1 0.000031126 0.000000073 -0.000009784 20 6 0.000892474 0.000168849 0.000211333 21 1 -0.000035274 -0.000015452 -0.000052700 22 6 0.000891913 -0.000168212 0.000211563 23 1 -0.000035368 0.000015477 -0.000052721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007372413 RMS 0.002149544 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001693 at pt 69 Maximum DWI gradient std dev = 0.014768022 at pt 36 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 = 0.51528 NET REACTION COORDINATE UP TO THIS POINT = 4.11970 # 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 -0.859358 -0.672899 -1.170635 2 6 0 1.392481 -1.417478 0.272013 3 6 0 1.393068 1.417525 0.270575 4 6 0 -0.859233 0.672137 -1.171042 5 1 0 -0.372233 -1.450963 -1.716523 6 1 0 -0.371967 1.449783 -1.717400 7 1 0 1.298221 2.502252 0.235029 8 1 0 1.297138 -2.502196 0.237551 9 6 0 0.767279 0.772133 1.471406 10 1 0 1.312865 1.133786 2.369925 11 1 0 -0.271767 1.151211 1.582527 12 6 0 0.767062 -0.770602 1.472239 13 1 0 1.312708 -1.131437 2.371054 14 1 0 -0.272066 -1.149262 1.583946 15 8 0 -1.731913 1.166008 -0.183758 16 8 0 -1.732152 -1.166013 -0.183078 17 6 0 -2.386892 0.000234 0.394747 18 1 0 -3.438519 0.000247 0.077112 19 1 0 -2.209508 0.000528 1.476801 20 6 0 2.057762 0.729917 -0.672968 21 1 0 2.570386 1.222565 -1.495275 22 6 0 2.057445 -0.731106 -0.672241 23 1 0 2.569819 -1.224797 -1.494077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.776042 0.000000 3 C 3.394168 2.835004 0.000000 4 C 1.345036 3.393982 2.776098 0.000000 5 H 1.068021 2.658874 3.910636 2.245501 0.000000 6 H 2.245502 3.910528 2.658653 1.068021 2.900746 7 H 4.088107 3.921038 1.089445 3.159266 4.714539 8 H 3.159081 1.089445 3.921034 4.087843 2.776742 9 C 3.422637 2.573678 1.500046 3.104525 4.050128 10 H 4.529705 3.304017 2.119956 4.179662 5.120502 11 H 3.354480 3.329464 2.136309 2.856005 4.202990 12 C 3.104766 1.500047 2.573670 3.422465 3.453851 13 H 4.179915 2.119943 3.303889 4.529531 4.432766 14 H 2.856492 2.136312 3.329566 3.354433 3.315743 15 O 2.262047 4.079702 3.167836 1.407198 3.323648 16 O 1.407196 3.167597 4.080131 2.262047 2.069307 17 C 2.288424 4.038394 4.038840 2.288425 3.259184 18 H 2.943140 5.038502 5.038883 2.943135 3.837350 19 H 3.047183 4.054206 4.054801 3.047191 3.959763 20 C 3.274928 2.438625 1.343465 2.959777 3.427845 21 H 3.932088 3.388302 2.131271 3.488608 3.981922 22 C 2.959649 1.343465 2.438630 3.274890 2.740812 23 H 3.488332 2.131272 3.388305 3.932062 2.959105 6 7 8 9 10 6 H 0.000000 7 H 2.776545 0.000000 8 H 4.714434 5.004449 0.000000 9 C 3.453343 2.191766 3.538980 0.000000 10 H 4.432239 2.535881 4.215167 1.111663 0.000000 11 H 3.314921 2.471017 4.197356 1.111604 1.769564 12 C 4.049851 3.538981 2.191770 1.542734 2.174956 13 H 5.120184 4.215033 2.535953 2.174956 2.265223 14 H 4.202844 4.197491 2.470954 2.187387 2.888266 15 O 2.069309 3.338060 4.775811 3.023354 3.974042 16 O 3.323648 4.776415 3.337500 3.569437 4.591190 17 C 3.259184 4.457091 4.456337 3.421084 4.344476 18 H 3.837339 5.359261 5.358583 4.497622 5.396069 19 H 3.959775 4.483835 4.482849 3.075169 3.806449 20 C 2.740918 2.131322 3.442986 2.503093 3.158668 21 H 2.959461 2.499991 4.300894 3.500755 4.065589 22 C 3.427926 3.442987 2.131326 2.918814 3.645133 23 H 3.982130 4.300891 2.500000 4.003869 4.698229 11 12 13 14 15 11 H 0.000000 12 C 2.187394 0.000000 13 H 2.888393 1.111665 0.000000 14 H 2.300473 1.111598 1.769567 0.000000 15 O 2.291726 3.568986 4.590755 3.258282 0.000000 16 O 3.258774 3.023656 3.974413 2.292270 2.332021 17 C 2.685018 3.420907 4.344365 2.684776 1.456947 18 H 3.690435 4.497500 5.396021 3.690304 2.083160 19 H 2.256122 3.074839 3.806184 2.255477 2.084201 20 C 3.269779 2.918797 3.644972 3.748744 3.845925 21 H 4.189963 4.003852 4.698040 4.815257 4.498116 22 C 3.748642 2.503086 3.158567 3.269840 4.265781 23 H 4.815133 3.500751 4.065499 4.190017 5.092915 16 17 18 19 20 16 O 0.000000 17 C 1.456948 0.000000 18 H 2.083159 1.098550 0.000000 19 H 2.084199 1.096498 1.862686 0.000000 20 C 4.265910 4.628974 5.595012 4.833540 0.000000 21 H 5.093034 5.444344 6.330356 5.759687 1.087048 22 C 3.845707 4.628763 5.594822 4.833276 1.461023 23 H 4.497680 5.444018 6.330047 5.759297 2.181130 21 22 23 21 H 0.000000 22 C 2.181129 0.000000 23 H 2.447362 1.087048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890018 0.9882373 0.9385260 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8441483216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000452 0.000000 0.000371 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488491909734E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005125774 -0.000021879 -0.003211252 2 6 0.005873844 -0.000338723 0.003039736 3 6 0.005873770 0.000339716 0.003039310 4 6 -0.005125704 0.000020722 -0.003211248 5 1 -0.000432254 -0.000003736 -0.000280840 6 1 -0.000432191 0.000003628 -0.000280787 7 1 0.000919372 -0.000137267 0.000514462 8 1 0.000919542 0.000137457 0.000514321 9 6 0.002217145 0.000108091 0.001092667 10 1 -0.000256968 -0.000021883 0.000157085 11 1 0.000268901 -0.000073318 -0.000345022 12 6 0.002215922 -0.000108093 0.001092751 13 1 -0.000257349 0.000022048 0.000157070 14 1 0.000268832 0.000072988 -0.000345314 15 8 -0.003530341 -0.000100366 -0.001471900 16 8 -0.003527705 0.000099971 -0.001469541 17 6 -0.001571504 0.000000015 0.000258305 18 1 -0.000162666 -0.000000017 0.000208740 19 1 0.000049225 0.000000051 -0.000031782 20 6 0.000915753 0.000148455 0.000311199 21 1 -0.000007637 -0.000009131 -0.000024696 22 6 0.000915461 -0.000147887 0.000311435 23 1 -0.000007675 0.000009160 -0.000024696 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873844 RMS 0.001745657 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001670 at pt 69 Maximum DWI gradient std dev = 0.016894793 at pt 36 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 = 0.51522 NET REACTION COORDINATE UP TO THIS POINT = 4.63492 # 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 -0.885227 -0.672800 -1.186604 2 6 0 1.421954 -1.418848 0.287602 3 6 0 1.422540 1.418901 0.286163 4 6 0 -0.885103 0.672033 -1.187011 5 1 0 -0.397169 -1.450787 -1.731743 6 1 0 -0.396901 1.449601 -1.732619 7 1 0 1.350952 2.505776 0.264749 8 1 0 1.349874 -2.505711 0.267273 9 6 0 0.779580 0.772105 1.476917 10 1 0 1.304184 1.135001 2.386766 11 1 0 -0.263015 1.149157 1.564355 12 6 0 0.779358 -0.770573 1.477750 13 1 0 1.304012 -1.132638 2.387904 14 1 0 -0.263327 -1.147227 1.565764 15 8 0 -1.746693 1.165813 -0.190003 16 8 0 -1.746922 -1.165820 -0.189314 17 6 0 -2.395435 0.000234 0.396037 18 1 0 -3.450657 0.000247 0.090486 19 1 0 -2.205618 0.000531 1.476042 20 6 0 2.063742 0.730068 -0.671875 21 1 0 2.571484 1.222373 -1.497488 22 6 0 2.063423 -0.731255 -0.671147 23 1 0 2.570916 -1.224606 -1.496288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837773 0.000000 3 C 3.445293 2.837749 0.000000 4 C 1.344834 3.445110 2.837828 0.000000 5 H 1.068008 2.718084 3.952011 2.245257 0.000000 6 H 2.245258 3.951902 2.717865 1.068008 2.900388 7 H 4.148526 3.925332 1.089440 3.235763 4.764063 8 H 3.235583 1.089440 3.925330 4.148267 2.856762 9 C 3.457409 2.574372 1.499880 3.142881 4.076946 10 H 4.564060 3.307946 2.123003 4.216539 5.151992 11 H 3.357745 3.326240 2.132518 2.860884 4.200234 12 C 3.143117 1.499881 2.574366 3.457238 3.485362 13 H 4.216791 2.122992 3.307826 4.563889 4.468414 14 H 2.861358 2.132522 3.326340 3.357690 3.314154 15 O 2.261821 4.116905 3.214783 1.407189 3.323368 16 O 1.407186 3.214537 4.117323 2.261821 2.069330 17 C 2.288767 4.074066 4.074509 2.288768 3.259751 18 H 2.943702 5.078880 5.079264 2.943699 3.840548 19 H 3.047374 4.072629 4.073220 3.047380 3.958118 20 C 3.305965 2.439329 1.342932 2.994064 3.454784 21 H 3.954388 3.388807 2.130752 3.513867 4.001694 22 C 2.993936 1.342932 2.439333 3.305925 2.774365 23 H 3.513590 2.130753 3.388809 3.954359 2.985987 6 7 8 9 10 6 H 0.000000 7 H 2.856566 0.000000 8 H 4.763957 5.011488 0.000000 9 C 3.484857 2.191218 3.540134 0.000000 10 H 4.467885 2.526691 4.212971 1.111183 0.000000 11 H 3.313341 2.476748 4.200226 1.112124 1.769936 12 C 4.076669 3.540135 2.191220 1.542678 2.175538 13 H 5.151677 4.212843 2.526758 2.175539 2.267640 14 H 4.200082 4.200353 2.476686 2.186179 2.887854 15 O 2.069333 3.405541 4.824720 3.052161 3.993563 16 O 3.323368 4.825310 3.404985 3.593757 4.608602 17 C 3.259752 4.508924 4.508179 3.441628 4.351767 18 H 3.840542 5.418809 5.418133 4.518059 5.400841 19 H 3.958127 4.515825 4.514853 3.083299 3.799362 20 C 2.774467 2.130368 3.444107 2.503627 3.177449 21 H 2.986340 2.498458 4.301782 3.501535 4.086699 22 C 3.454859 3.444108 2.130371 2.919336 3.661992 23 H 4.001895 4.301779 2.498464 4.004458 4.717040 11 12 13 14 15 11 H 0.000000 12 C 2.186186 0.000000 13 H 2.887975 1.111185 0.000000 14 H 2.296384 1.112118 1.769937 0.000000 15 O 2.297684 3.593317 4.608176 3.260866 0.000000 16 O 3.261358 3.052444 3.993915 2.298195 2.331633 17 C 2.689276 3.441447 4.351648 2.689017 1.457012 18 H 3.695043 4.517930 5.400781 3.694890 2.083437 19 H 2.258505 3.082968 3.799088 2.257852 2.084275 20 C 3.254252 2.919324 3.661845 3.734503 3.865422 21 H 4.173083 4.004446 4.716866 4.799444 4.512135 22 C 3.734399 2.503623 3.177358 3.254315 4.283381 23 H 4.799318 3.501532 4.086618 4.173138 5.105118 16 17 18 19 20 16 O 0.000000 17 C 1.457013 0.000000 18 H 2.083437 1.098569 0.000000 19 H 2.084272 1.096558 1.862763 0.000000 20 C 4.283505 4.642990 5.614484 4.834584 0.000000 21 H 5.105234 5.454296 6.346765 5.758079 1.087107 22 C 3.865196 4.642777 5.614291 4.834320 1.461323 23 H 4.511692 5.453968 6.346452 5.757689 2.181200 21 22 23 21 H 0.000000 22 C 2.181199 0.000000 23 H 2.446979 1.087107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7802605 0.9723619 0.9261743 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8184333147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000565 0.000000 0.000395 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509038795954E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004000282 -0.000014333 -0.002318333 2 6 0.004585878 -0.000156775 0.002262320 3 6 0.004585792 0.000157453 0.002262157 4 6 -0.004000426 0.000013498 -0.002318517 5 1 -0.000355710 -0.000003364 -0.000220732 6 1 -0.000355710 0.000003279 -0.000220743 7 1 0.000692163 -0.000149562 0.000373824 8 1 0.000692305 0.000149707 0.000373666 9 6 0.002047005 0.000089453 0.000942252 10 1 -0.000146277 -0.000017345 0.000100176 11 1 0.000255968 -0.000059130 -0.000230555 12 6 0.002046306 -0.000089452 0.000942322 13 1 -0.000146504 0.000017453 0.000100146 14 1 0.000255948 0.000058869 -0.000230749 15 8 -0.003321392 -0.000054373 -0.001453571 16 8 -0.003319465 0.000053998 -0.001451861 17 6 -0.001405026 0.000000057 0.000166709 18 1 -0.000130587 0.000000002 0.000195722 19 1 0.000053442 0.000000032 -0.000053273 20 6 0.000966269 0.000126366 0.000392763 21 1 0.000017079 -0.000006100 -0.000003346 22 6 0.000966148 -0.000125864 0.000392965 23 1 0.000017074 0.000006132 -0.000003341 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585878 RMS 0.001412981 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001462 at pt 46 Maximum DWI gradient std dev = 0.018119534 at pt 36 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 = 0.51514 NET REACTION COORDINATE UP TO THIS POINT = 5.15007 # 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 -0.910577 -0.672734 -1.201005 2 6 0 1.450531 -1.419630 0.302095 3 6 0 1.451116 1.419688 0.300655 4 6 0 -0.910454 0.671962 -1.201414 5 1 0 -0.422490 -1.450595 -1.746313 6 1 0 -0.422223 1.449403 -1.747190 7 1 0 1.400033 2.507840 0.291532 8 1 0 1.398959 -2.507768 0.294057 9 6 0 0.793687 0.772082 1.482839 10 1 0 1.300159 1.136175 2.401898 11 1 0 -0.251615 1.147155 1.549622 12 6 0 0.793462 -0.770550 1.483671 13 1 0 1.299978 -1.133800 2.403042 14 1 0 -0.251934 -1.145243 1.551024 15 8 0 -1.763862 1.165743 -0.197538 16 8 0 -1.764082 -1.165752 -0.196841 17 6 0 -2.405037 0.000234 0.397053 18 1 0 -3.464226 0.000247 0.105596 19 1 0 -2.200757 0.000534 1.474514 20 6 0 2.071562 0.730165 -0.669906 21 1 0 2.574824 1.222252 -1.498443 22 6 0 2.071243 -0.731349 -0.669178 23 1 0 2.574256 -1.224483 -1.497243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.896894 0.000000 3 C 3.494396 2.839319 0.000000 4 C 1.344695 3.494216 2.896951 0.000000 5 H 1.068015 2.775813 3.992368 2.245054 0.000000 6 H 2.245055 3.992259 2.775599 1.068015 2.899998 7 H 4.205073 3.927809 1.089389 3.307218 4.810780 8 H 3.307041 1.089389 3.927808 4.204819 2.932303 9 C 3.492138 2.574724 1.499722 3.181090 4.104485 10 H 4.597871 3.311182 2.125650 4.252783 5.183295 11 H 3.363358 3.322953 2.129198 2.868463 4.200082 12 C 3.181321 1.499722 2.574719 3.491970 3.517640 13 H 4.253033 2.125640 3.311068 4.597705 4.503820 14 H 2.868927 2.129202 3.323052 3.363302 3.315835 15 O 2.261645 4.155251 3.263245 1.407086 3.323132 16 O 1.407084 3.262994 4.155659 2.261645 2.069267 17 C 2.289124 4.109798 4.110238 2.289125 3.260278 18 H 2.946393 5.119522 5.119907 2.946392 3.845343 19 H 3.045695 4.089418 4.090002 3.045700 3.954963 20 C 3.338164 2.439689 1.342529 3.029572 3.483483 21 H 3.978374 3.389028 2.130365 3.540934 4.023610 22 C 3.029443 1.342529 2.439692 3.338125 2.810024 23 H 3.540656 2.130366 3.389030 3.978344 3.015568 6 7 8 9 10 6 H 0.000000 7 H 2.932114 0.000000 8 H 4.810676 5.015609 0.000000 9 C 3.517142 2.190827 3.540759 0.000000 10 H 4.503292 2.518945 4.210828 1.110742 0.000000 11 H 3.315031 2.482377 4.202297 1.112563 1.770451 12 C 4.104211 3.540758 2.190829 1.542632 2.176117 13 H 5.182986 4.210704 2.519008 2.176118 2.269976 14 H 4.199929 4.202420 2.482315 2.184973 2.887533 15 O 2.069270 3.471404 4.872349 3.085400 4.018229 16 O 3.323132 4.872926 3.470852 3.621975 4.630538 17 C 3.260279 4.558265 4.557529 3.465042 4.363284 18 H 3.845341 5.475729 5.475055 4.541184 5.409501 19 H 3.954969 4.544416 4.543458 3.092256 3.795541 20 C 2.810126 2.129658 3.444681 2.503804 3.193100 21 H 3.015919 2.497375 4.302181 3.501877 4.104246 22 C 3.483557 3.444682 2.129660 2.919526 3.676102 23 H 4.023808 4.302180 2.497379 4.004696 4.732793 11 12 13 14 15 11 H 0.000000 12 C 2.184978 0.000000 13 H 2.887650 1.110744 0.000000 14 H 2.292399 1.112557 1.770450 0.000000 15 O 2.310802 3.621547 4.630122 3.268647 0.000000 16 O 3.269133 3.085666 4.018566 2.311287 2.331495 17 C 2.698346 3.464859 4.363160 2.698077 1.457071 18 H 3.704252 4.541049 5.409433 3.704083 2.083629 19 H 2.262639 3.091925 3.795263 2.261984 2.084310 20 C 3.239959 2.919517 3.675965 3.721333 3.888873 21 H 4.157535 4.004687 4.732631 4.784855 4.529872 22 C 3.721226 2.503801 3.193016 3.240024 4.304583 23 H 4.784726 3.501876 4.104173 4.157591 5.120711 16 17 18 19 20 16 O 0.000000 17 C 1.457071 0.000000 18 H 2.083629 1.098557 0.000000 19 H 2.084307 1.096655 1.862872 0.000000 20 C 4.304701 4.659521 5.637298 4.835660 0.000000 21 H 5.120824 5.466741 6.366818 5.756496 1.087150 22 C 3.888641 4.659308 5.637102 4.835396 1.461514 23 H 4.529423 5.466412 6.366500 5.756106 2.181246 21 22 23 21 H 0.000000 22 C 2.181245 0.000000 23 H 2.446735 1.087150 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727206 0.9559532 0.9130533 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7682352976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000683 0.000000 0.000424 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525360757943E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003098747 -0.000009516 -0.001645078 2 6 0.003501940 -0.000062803 0.001629876 3 6 0.003501819 0.000063239 0.001629849 4 6 -0.003098985 0.000008942 -0.001645332 5 1 -0.000283500 -0.000002682 -0.000164496 6 1 -0.000283531 0.000002618 -0.000164536 7 1 0.000499542 -0.000129943 0.000257433 8 1 0.000499650 0.000130042 0.000257293 9 6 0.001834670 0.000067921 0.000781954 10 1 -0.000060300 -0.000012406 0.000065165 11 1 0.000225830 -0.000044535 -0.000139121 12 6 0.001834413 -0.000067934 0.000782060 13 1 -0.000060392 0.000012477 0.000065149 14 1 0.000225830 0.000044331 -0.000139224 15 8 -0.003032100 -0.000027633 -0.001330480 16 8 -0.003030765 0.000027307 -0.001329276 17 6 -0.001258412 0.000000087 0.000094094 18 1 -0.000096701 0.000000017 0.000174261 19 1 0.000045200 0.000000016 -0.000072374 20 6 0.001027058 0.000097688 0.000434464 21 1 0.000040228 -0.000004340 0.000011858 22 6 0.001027020 -0.000097264 0.000434603 23 1 0.000040234 0.000004371 0.000011858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501940 RMS 0.001139147 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001203 at pt 34 Maximum DWI gradient std dev = 0.017969628 at pt 47 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 = 0.51508 NET REACTION COORDINATE UP TO THIS POINT = 5.66514 # 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 -0.935395 -0.672689 -1.213797 2 6 0 1.477829 -1.420031 0.315147 3 6 0 1.478413 1.420093 0.313707 4 6 0 -0.935274 0.671913 -1.214208 5 1 0 -0.447631 -1.450413 -1.759623 6 1 0 -0.447368 1.449217 -1.760504 7 1 0 1.444198 2.508863 0.314540 8 1 0 1.443128 -2.508785 0.317065 9 6 0 0.809420 0.772071 1.488974 10 1 0 1.301112 1.137226 2.415158 11 1 0 -0.237878 1.145247 1.538760 12 6 0 0.809194 -0.770539 1.489807 13 1 0 1.300930 -1.134840 2.416307 14 1 0 -0.238199 -1.143352 1.540160 15 8 0 -1.783299 1.165771 -0.206053 16 8 0 -1.783512 -1.165781 -0.205349 17 6 0 -2.415912 0.000235 0.397705 18 1 0 -3.479194 0.000249 0.121734 19 1 0 -2.195806 0.000537 1.472165 20 6 0 2.081743 0.730225 -0.666924 21 1 0 2.581213 1.222159 -1.497887 22 6 0 2.081424 -0.731408 -0.666196 23 1 0 2.580645 -1.224388 -1.496687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.952937 0.000000 3 C 3.541111 2.840124 0.000000 4 C 1.344601 3.540935 2.952996 0.000000 5 H 1.068032 2.830723 4.030899 2.244891 0.000000 6 H 2.244892 4.030793 2.830518 1.068032 2.899630 7 H 4.256823 3.929038 1.089308 3.372439 4.853559 8 H 3.372262 1.089308 3.929038 4.256575 3.001292 9 C 3.526567 2.574869 1.499579 3.218879 4.131948 10 H 4.631098 3.313735 2.127802 4.288384 5.213710 11 H 3.371644 3.319869 2.126487 2.879104 4.202472 12 C 3.219105 1.499580 2.574865 3.526405 3.549737 13 H 4.288634 2.127792 3.313624 4.630939 4.538220 14 H 2.879563 2.126491 3.319969 3.371594 3.320650 15 O 2.261509 4.194398 3.312641 1.406918 3.322951 16 O 1.406915 3.312387 4.194797 2.261509 2.069145 17 C 2.289475 4.145502 4.145940 2.289477 3.260762 18 H 2.950830 5.160105 5.160491 2.950830 3.851531 19 H 3.042410 4.105155 4.105733 3.042414 3.950420 20 C 3.371995 2.439831 1.342223 3.066808 3.513816 21 H 4.004708 3.389058 2.130076 3.570564 4.047845 22 C 3.066677 1.342223 2.439833 3.371957 2.847573 23 H 3.570285 2.130076 3.389060 4.004677 3.048062 6 7 8 9 10 6 H 0.000000 7 H 3.001113 0.000000 8 H 4.853457 5.017649 0.000000 9 C 3.549247 2.190591 3.541041 0.000000 10 H 4.537695 2.512858 4.208985 1.110368 0.000000 11 H 3.319853 2.487477 4.203601 1.112911 1.771053 12 C 4.131681 3.541039 2.190592 1.542610 2.176655 13 H 5.213410 4.208862 2.512919 2.176657 2.272066 14 H 4.202326 4.203722 2.487414 2.183797 2.887237 15 O 2.069147 3.534353 4.917910 3.122548 4.047858 16 O 3.322951 4.918476 3.533805 3.653669 4.656802 17 C 3.260763 4.604408 4.603680 3.491327 4.379399 18 H 3.851531 5.529024 5.528350 4.566975 5.422531 19 H 3.950424 4.569620 4.568674 3.102729 3.796016 20 C 2.847677 2.129152 3.444888 2.503688 3.205349 21 H 3.048414 2.496659 4.302236 3.501881 4.117984 22 C 3.513890 3.444888 2.129154 2.919452 3.687197 23 H 4.048040 4.302235 2.496662 4.004655 4.745204 11 12 13 14 15 11 H 0.000000 12 C 2.183802 0.000000 13 H 2.887354 1.110370 0.000000 14 H 2.288600 1.112905 1.771052 0.000000 15 O 2.330905 3.653253 4.656399 3.281561 0.000000 16 O 3.282035 3.122803 4.048187 2.331372 2.331552 17 C 2.712359 3.491144 4.379276 2.712089 1.457120 18 H 3.718214 4.566838 5.422460 3.718037 2.083734 19 H 2.268982 3.102401 3.795740 2.268332 2.084310 20 C 3.227681 2.919446 3.687065 3.709939 3.916714 21 H 4.144202 4.004649 4.745048 4.772260 4.552030 22 C 3.709828 2.503687 3.205269 3.227748 4.329792 23 H 4.772125 3.501880 4.117914 4.144261 5.140292 16 17 18 19 20 16 O 0.000000 17 C 1.457120 0.000000 18 H 2.083733 1.098512 0.000000 19 H 2.084307 1.096772 1.862994 0.000000 20 C 4.329906 4.679233 5.663820 4.837930 0.000000 21 H 5.140403 5.482484 6.390991 5.756169 1.087184 22 C 3.916477 4.679019 5.663623 4.837667 1.461633 23 H 4.551578 5.482154 6.390671 5.755781 2.181267 21 22 23 21 H 0.000000 22 C 2.181266 0.000000 23 H 2.446548 1.087184 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664390 0.9391133 0.8991877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6958216224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000795 0.000000 0.000451 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538255021523E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002385518 -0.000006623 -0.001141622 2 6 0.002617936 -0.000021962 0.001137883 3 6 0.002617793 0.000022232 0.001137925 4 6 -0.002385745 0.000006250 -0.001141861 5 1 -0.000220190 -0.000002119 -0.000116817 6 1 -0.000220234 0.000002074 -0.000116866 7 1 0.000346120 -0.000093266 0.000168018 8 1 0.000346195 0.000093325 0.000167910 9 6 0.001587157 0.000045849 0.000618296 10 1 -0.000001087 -0.000007689 0.000045181 11 1 0.000186162 -0.000030278 -0.000072345 12 6 0.001587247 -0.000045881 0.000618457 13 1 -0.000001071 0.000007737 0.000045190 14 1 0.000186168 0.000030115 -0.000072367 15 8 -0.002680867 -0.000016363 -0.001138017 16 8 -0.002679983 0.000016113 -0.001137196 17 6 -0.001131159 0.000000103 0.000034427 18 1 -0.000065910 0.000000023 0.000145442 19 1 0.000027729 0.000000005 -0.000085544 20 6 0.001074245 0.000064446 0.000430915 21 1 0.000060394 -0.000002976 0.000021011 22 6 0.001074224 -0.000064119 0.000430976 23 1 0.000060393 0.000003005 0.000021005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680867 RMS 0.000913554 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000974 at pt 34 Maximum DWI gradient std dev = 0.016394603 at pt 35 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 = 0.51504 NET REACTION COORDINATE UP TO THIS POINT = 6.18018 # 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 -0.959636 -0.672660 -1.224888 2 6 0 1.503587 -1.420214 0.326488 3 6 0 1.504169 1.420279 0.325050 4 6 0 -0.959518 0.671880 -1.225302 5 1 0 -0.472156 -1.450256 -1.771191 6 1 0 -0.471898 1.449056 -1.772077 7 1 0 1.482721 2.509261 0.333301 8 1 0 1.481654 -2.509178 0.335824 9 6 0 0.826380 0.772069 1.495011 10 1 0 1.306765 1.138089 2.426433 11 1 0 -0.222347 1.143503 1.531668 12 6 0 0.826157 -0.770539 1.495845 13 1 0 1.306590 -1.135691 2.427585 14 1 0 -0.222667 -1.141627 1.533074 15 8 0 -1.804704 1.165856 -0.215104 16 8 0 -1.804912 -1.165868 -0.214394 17 6 0 -2.428325 0.000236 0.397860 18 1 0 -3.495525 0.000252 0.137778 19 1 0 -2.192058 0.000539 1.468999 20 6 0 2.094717 0.730261 -0.662913 21 1 0 2.591415 1.222082 -1.495641 22 6 0 2.094399 -0.731441 -0.662185 23 1 0 2.590846 -1.224309 -1.494442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005507 0.000000 3 C 3.585112 2.840494 0.000000 4 C 1.344540 3.584940 3.005568 0.000000 5 H 1.068053 2.881791 4.066947 2.244766 0.000000 6 H 2.244767 4.066845 2.881599 1.068053 2.899311 7 H 4.303217 3.929536 1.089224 3.430705 4.891646 8 H 3.430527 1.089224 3.929536 4.302971 3.062385 9 C 3.560189 2.574910 1.499461 3.255698 4.158485 10 H 4.663424 3.315633 2.129415 4.323025 5.242531 11 H 3.382402 3.317221 2.124474 2.892530 4.207002 12 C 3.255922 1.499462 2.574907 3.560035 3.580664 13 H 4.323278 2.129406 3.315520 4.663275 4.570843 14 H 2.892993 2.124479 3.317325 3.382365 3.328012 15 O 2.261403 4.233896 3.362311 1.406717 3.322820 16 O 1.406714 3.362054 4.234285 2.261403 2.068992 17 C 2.289793 4.181233 4.181666 2.289794 3.261182 18 H 2.956417 5.200428 5.200816 2.956417 3.858612 19 H 3.037942 4.120881 4.121453 3.037945 3.944831 20 C 3.407796 2.439856 1.341992 3.106130 3.545670 21 H 4.034020 3.388990 2.129859 3.603461 4.074652 22 C 3.105997 1.341992 2.439857 3.407758 2.886831 23 H 3.603179 2.129859 3.388992 4.033987 3.083768 6 7 8 9 10 6 H 0.000000 7 H 3.062219 0.000000 8 H 4.891546 5.018439 0.000000 9 C 3.580182 2.190476 3.541141 0.000000 10 H 4.570320 2.508440 4.207586 1.110084 0.000000 11 H 3.327217 2.491713 4.204253 1.113165 1.771671 12 C 4.158228 3.541139 2.190477 1.542608 2.177116 13 H 5.242241 4.207460 2.508501 2.177118 2.273780 14 H 4.206873 4.204376 2.491648 2.182700 2.886928 15 O 2.068994 3.593417 4.960801 3.162620 4.081633 16 O 3.322819 4.961358 3.592872 3.688003 4.686653 17 C 3.261183 4.647112 4.646390 3.520309 4.400081 18 H 3.858613 5.578197 5.577523 4.595285 5.440091 19 H 3.944835 4.592112 4.591179 3.115591 3.801639 20 C 2.886941 2.128808 3.444893 2.503410 3.214226 21 H 3.084125 2.496209 4.302108 3.501693 4.127958 22 C 3.545745 3.444893 2.128809 2.919231 3.695276 23 H 4.074845 4.302108 2.496211 4.004460 4.754266 11 12 13 14 15 11 H 0.000000 12 C 2.182705 0.000000 13 H 2.887047 1.110086 0.000000 14 H 2.285130 1.113159 1.771668 0.000000 15 O 2.357025 3.687602 4.686264 3.299007 0.000000 16 O 3.299460 3.162867 4.081961 2.357484 2.331725 17 C 2.731102 3.520131 4.399966 2.730841 1.457155 18 H 3.736796 4.595150 5.440026 3.736621 2.083755 19 H 2.278169 3.115270 3.801374 2.277532 2.084277 20 C 3.218034 2.919226 3.695145 3.700891 3.949147 21 H 4.133767 4.004455 4.754111 4.762278 4.579170 22 C 3.700773 2.503409 3.214147 3.218106 4.359200 23 H 4.762136 3.501693 4.127889 4.133830 5.164345 16 17 18 19 20 16 O 0.000000 17 C 1.457155 0.000000 18 H 2.083755 1.098434 0.000000 19 H 2.084274 1.096886 1.863108 0.000000 20 C 4.359310 4.702775 5.694280 4.842932 0.000000 21 H 5.164455 5.502368 6.419639 5.758722 1.087213 22 C 3.948907 4.702561 5.694081 4.842670 1.461702 23 H 4.578714 5.502036 6.419315 5.758334 2.181268 21 22 23 21 H 0.000000 22 C 2.181267 0.000000 23 H 2.446391 1.087213 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615018 0.9219998 0.8846712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6080760377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000885 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548402848483E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001825265 -0.000005044 -0.000766677 2 6 0.001927558 -0.000009650 0.000773131 3 6 0.001927417 0.000009810 0.000773216 4 6 -0.001825455 0.000004825 -0.000766878 5 1 -0.000167517 -0.000001728 -0.000078860 6 1 -0.000167556 0.000001699 -0.000078902 7 1 0.000232291 -0.000054895 0.000104499 8 1 0.000232335 0.000054923 0.000104425 9 6 0.001320305 0.000027096 0.000457927 10 1 0.000032117 -0.000004044 0.000032976 11 1 0.000145489 -0.000017960 -0.000029933 12 6 0.001320643 -0.000027148 0.000458141 13 1 0.000032212 0.000004082 0.000033012 14 1 0.000145493 0.000017822 -0.000029890 15 8 -0.002295641 -0.000013732 -0.000913715 16 8 -0.002295089 0.000013563 -0.000913170 17 6 -0.001021814 0.000000107 -0.000015645 18 1 -0.000043866 0.000000024 0.000111650 19 1 0.000005605 -0.000000002 -0.000088690 20 6 0.001085133 0.000033205 0.000391717 21 1 0.000075265 -0.000001803 0.000024988 22 6 0.001085089 -0.000032976 0.000391704 23 1 0.000075252 0.000001827 0.000024975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295641 RMS 0.000728086 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000804 at pt 34 Maximum DWI gradient std dev = 0.014168489 at pt 35 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 = 0.51503 NET REACTION COORDINATE UP TO THIS POINT = 6.69521 # 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 -0.983208 -0.672642 -1.234133 2 6 0 1.527786 -1.420296 0.335995 3 6 0 1.528366 1.420363 0.334557 4 6 0 -0.983092 0.671860 -1.234549 5 1 0 -0.495713 -1.450131 -1.780617 6 1 0 -0.495460 1.448927 -1.781510 7 1 0 1.515693 2.509366 0.347837 8 1 0 1.514628 -2.509280 0.350357 9 6 0 0.843982 0.772074 1.500514 10 1 0 1.316105 1.138731 2.435678 11 1 0 -0.205751 1.141988 1.527519 12 6 0 0.843765 -0.770545 1.501351 13 1 0 1.315949 -1.136320 2.436833 14 1 0 -0.206062 -1.140132 1.528940 15 8 0 -1.827644 1.165960 -0.224164 16 8 0 -1.827847 -1.165973 -0.223448 17 6 0 -2.442608 0.000237 0.397344 18 1 0 -3.513249 0.000255 0.152283 19 1 0 -2.191133 0.000541 1.465107 20 6 0 2.110718 0.730280 -0.657984 21 1 0 2.605960 1.222020 -1.491664 22 6 0 2.110398 -0.731458 -0.657258 23 1 0 2.605388 -1.224244 -1.490469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054403 0.000000 3 C 3.626218 2.840660 0.000000 4 C 1.344501 3.626049 3.054468 0.000000 5 H 1.068076 2.928393 4.100072 2.244676 0.000000 6 H 2.244677 4.099975 2.928212 1.068075 2.899058 7 H 4.344227 3.929699 1.089158 3.481997 4.924803 8 H 3.481815 1.089158 3.929699 4.343983 3.115176 9 C 3.592230 2.574913 1.499372 3.290716 4.183156 10 H 4.694191 3.316941 2.130512 4.356013 5.268969 11 H 3.394708 3.315144 2.123161 2.907628 4.212710 12 C 3.290940 1.499372 2.574911 3.592087 3.609343 13 H 4.356273 2.130502 3.316823 4.694055 4.600814 14 H 2.908105 2.123167 3.315256 3.394696 3.336640 15 O 2.261319 4.273337 3.411699 1.406514 3.322727 16 O 1.406511 3.411441 4.273718 2.261319 2.068841 17 C 2.290051 4.217310 4.217740 2.290052 3.261515 18 H 2.962439 5.240586 5.240974 2.962440 3.865908 19 H 3.032846 4.138118 4.138684 3.032849 3.938734 20 C 3.445651 2.439833 1.341822 3.147618 3.578823 21 H 4.066718 3.388898 2.129702 3.640066 4.104176 22 C 3.147482 1.341822 2.439834 3.445613 2.927498 23 H 3.639779 2.129702 3.388900 4.066681 3.122825 6 7 8 9 10 6 H 0.000000 7 H 3.115025 0.000000 8 H 4.924705 5.018647 0.000000 9 C 3.608866 2.190444 3.541174 0.000000 10 H 4.600290 2.505506 4.206657 1.109897 0.000000 11 H 3.335838 2.494943 4.204423 1.113331 1.772234 12 C 4.182913 3.541172 2.190444 1.542619 2.177477 13 H 5.268693 4.206522 2.505569 2.177479 2.275051 14 H 4.212607 4.204555 2.494875 2.181727 2.886587 15 O 2.068843 3.648263 5.000825 3.204254 4.118090 16 O 3.322727 5.001374 3.647721 3.723807 4.718798 17 C 3.261517 4.686824 4.686107 3.551674 4.424805 18 H 3.865909 5.623534 5.622859 4.625893 5.461930 19 H 3.938737 4.613356 4.612432 3.131842 3.812900 20 C 2.927614 2.128586 3.444826 2.503094 3.220092 21 H 3.123188 2.495938 4.301935 3.501449 4.134571 22 C 3.578899 3.444826 2.128587 2.918972 3.700643 23 H 4.104364 4.301935 2.495939 4.004224 4.760308 11 12 13 14 15 11 H 0.000000 12 C 2.181731 0.000000 13 H 2.886713 1.109899 0.000000 14 H 2.282121 1.113325 1.772231 0.000000 15 O 2.387363 3.723423 4.718429 3.319783 0.000000 16 O 3.320206 3.204498 4.118426 2.387827 2.331933 17 C 2.753982 3.551504 4.424707 2.753741 1.457176 18 H 3.759570 4.625763 5.461879 3.759408 2.083709 19 H 2.290968 3.131531 3.812654 2.290353 2.084217 20 C 3.211224 2.918969 3.700507 3.694394 3.986064 21 H 4.126450 4.004221 4.760145 4.755132 4.611566 22 C 3.694265 2.503094 3.220009 3.211302 4.392714 23 H 4.754977 3.501449 4.134499 4.126518 5.193108 16 17 18 19 20 16 O 0.000000 17 C 1.457176 0.000000 18 H 2.083709 1.098329 0.000000 19 H 2.084215 1.096977 1.863195 0.000000 20 C 4.392822 4.730693 5.728741 4.852417 0.000000 21 H 5.193219 5.527128 6.452905 5.765987 1.087242 22 C 3.985821 4.730478 5.728539 4.852156 1.461738 23 H 4.611107 5.526794 6.452576 5.765599 2.181260 21 22 23 21 H 0.000000 22 C 2.181259 0.000000 23 H 2.446264 1.087241 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580297 0.9048089 0.8696507 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5162311643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000940 0.000000 0.000451 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556370504445E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001386750 -0.000004390 -0.000488057 2 6 0.001415331 -0.000008652 0.000513419 3 6 0.001415221 0.000008741 0.000513537 4 6 -0.001386877 0.000004283 -0.000488203 5 1 -0.000125205 -0.000001416 -0.000049721 6 1 -0.000125234 0.000001400 -0.000049754 7 1 0.000154160 -0.000025966 0.000062659 8 1 0.000154177 0.000025973 0.000062609 9 6 0.001053894 0.000014393 0.000308260 10 1 0.000043419 -0.000001939 0.000023259 11 1 0.000110171 -0.000008982 -0.000008869 12 6 0.001054397 -0.000014465 0.000308527 13 1 0.000043569 0.000001973 0.000023314 14 1 0.000110174 0.000008857 -0.000008773 15 8 -0.001907832 -0.000013194 -0.000691103 16 8 -0.001907510 0.000013105 -0.000690756 17 6 -0.000927452 0.000000100 -0.000056998 18 1 -0.000034332 0.000000020 0.000076347 19 1 -0.000016225 -0.000000005 -0.000079540 20 6 0.001048384 0.000010666 0.000334460 21 1 0.000083125 -0.000000941 0.000025511 22 6 0.001048298 -0.000010518 0.000334382 23 1 0.000083097 0.000000959 0.000025490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907832 RMS 0.000576594 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000677 at pt 34 Maximum DWI gradient std dev = 0.012396770 at pt 47 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 = 0.51506 NET REACTION COORDINATE UP TO THIS POINT = 7.21027 # 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 -1.005957 -0.672631 -1.241319 2 6 0 1.550688 -1.420342 0.343700 3 6 0 1.551268 1.420410 0.342265 4 6 0 -1.005843 0.671848 -1.241737 5 1 0 -0.517961 -1.450038 -1.787519 6 1 0 -0.517713 1.448833 -1.788417 7 1 0 1.544051 2.509379 0.358637 8 1 0 1.542986 -2.509292 0.361151 9 6 0 0.861523 0.772080 1.504954 10 1 0 1.327481 1.139164 2.442918 11 1 0 -0.188914 1.140727 1.524773 12 6 0 0.861317 -0.770554 1.505798 13 1 0 1.327357 -1.136738 2.444074 14 1 0 -0.189210 -1.138894 1.526220 15 8 0 -1.851640 1.166051 -0.232698 16 8 0 -1.851840 -1.166065 -0.231978 17 6 0 -2.459135 0.000239 0.395971 18 1 0 -3.532499 0.000259 0.163689 19 1 0 -2.194763 0.000543 1.460670 20 6 0 2.129739 0.730289 -0.652356 21 1 0 2.625050 1.221972 -1.486067 22 6 0 2.129417 -0.731464 -0.651631 23 1 0 2.624470 -1.224193 -1.484879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.099644 0.000000 3 C 3.664417 2.840752 0.000000 4 C 1.344479 3.664250 3.099713 0.000000 5 H 1.068099 2.970234 4.130031 2.244617 0.000000 6 H 2.244617 4.129936 2.970066 1.068098 2.898871 7 H 4.380364 3.929755 1.089116 3.526992 4.953267 8 H 3.526803 1.089116 3.929755 4.380118 3.160112 9 C 3.621697 2.574913 1.499309 3.322863 4.204898 10 H 4.722408 3.317772 2.131180 4.386282 5.292090 11 H 3.406918 3.313642 2.122447 2.922465 4.218010 12 C 3.323093 1.499309 2.574910 3.621568 3.634562 13 H 4.386556 2.131169 3.317642 4.722289 4.627066 14 H 2.922969 2.122454 3.313767 3.406944 3.344511 15 O 2.261250 4.312482 3.460500 1.406332 3.322663 16 O 1.406330 3.460240 4.312858 2.261249 2.068714 17 C 2.290240 4.254347 4.254774 2.290241 3.261761 18 H 2.968205 5.281032 5.281420 2.968206 3.872726 19 H 3.027733 4.158719 4.159278 3.027737 3.932757 20 C 3.485348 2.439803 1.341702 3.191028 3.612857 21 H 4.102881 3.388824 2.129597 3.680451 4.136306 22 C 3.190888 1.341702 2.439805 3.485307 2.969041 23 H 3.680155 2.129597 3.388825 4.102835 3.165039 6 7 8 9 10 6 H 0.000000 7 H 3.159979 0.000000 8 H 4.953168 5.018671 0.000000 9 C 3.634086 2.190456 3.541197 0.000000 10 H 4.626536 2.503722 4.206117 1.109794 0.000000 11 H 3.343691 2.497249 4.204298 1.113423 1.772695 12 C 4.204670 3.541195 2.190456 1.542634 2.177734 13 H 5.291828 4.205969 2.503790 2.177737 2.275903 14 H 4.217945 4.204443 2.497174 2.180898 2.886214 15 O 2.068716 3.699314 5.038282 3.245905 4.155292 16 O 3.322662 5.038828 3.698770 3.759744 4.751550 17 C 3.261762 4.724688 4.723973 3.585018 4.452595 18 H 3.872727 5.666131 5.665455 4.658554 5.487385 19 H 3.932760 4.635457 4.634541 3.152477 3.829813 20 C 2.969165 2.128449 3.444758 2.502819 3.223588 21 H 3.165413 2.495778 4.301791 3.501234 4.138535 22 C 3.612932 3.444758 2.128450 2.918743 3.703861 23 H 4.136486 4.301792 2.495779 4.004022 4.763951 11 12 13 14 15 11 H 0.000000 12 C 2.180903 0.000000 13 H 2.886354 1.109796 0.000000 14 H 2.279621 1.113417 1.772692 0.000000 15 O 2.419505 3.759380 4.751207 3.342191 0.000000 16 O 3.342572 3.246153 4.155648 2.419987 2.332117 17 C 2.780074 3.584862 4.452524 2.779864 1.457187 18 H 3.785865 4.658435 5.487360 3.785729 2.083622 19 H 2.308150 3.152181 3.829598 2.307565 2.084140 20 C 3.206946 2.918741 3.703713 3.690198 4.027081 21 H 4.121911 4.004019 4.763773 4.750539 4.649173 22 C 3.690053 2.502820 3.223498 3.207034 4.429998 23 H 4.750366 3.501234 4.138456 4.121988 5.226546 16 17 18 19 20 16 O 0.000000 17 C 1.457187 0.000000 18 H 2.083622 1.098210 0.000000 19 H 2.084138 1.097031 1.863249 0.000000 20 C 4.430106 4.763373 5.767132 4.868133 0.000000 21 H 5.226663 5.557305 6.490738 5.779770 1.087272 22 C 4.026834 4.763158 5.766928 4.867873 1.461753 23 H 4.648708 5.556965 6.490402 5.779380 2.181250 21 22 23 21 H 0.000000 22 C 2.181250 0.000000 23 H 2.446166 1.087272 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561847 0.8877482 0.8542978 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4345557561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000952 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562618739460E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044031 -0.000004312 -0.000281121 2 6 0.001052240 -0.000008709 0.000332461 3 6 0.001052198 0.000008749 0.000332614 4 6 -0.001044101 0.000004282 -0.000281215 5 1 -0.000091921 -0.000001059 -0.000027634 6 1 -0.000091939 0.000001053 -0.000027659 7 1 0.000104265 -0.000009767 0.000036735 8 1 0.000104264 0.000009758 0.000036695 9 6 0.000806502 0.000007801 0.000175980 10 1 0.000039679 -0.000001126 0.000013934 11 1 0.000082479 -0.000003693 -0.000003538 12 6 0.000807110 -0.000007884 0.000176291 13 1 0.000039867 0.000001158 0.000014001 14 1 0.000082481 0.000003566 -0.000003400 15 8 -0.001545783 -0.000010991 -0.000494258 16 8 -0.001545626 0.000010964 -0.000494040 17 6 -0.000843561 0.000000088 -0.000088918 18 1 -0.000036595 0.000000014 0.000043458 19 1 -0.000033773 -0.000000003 -0.000059918 20 6 0.000969245 -0.000000564 0.000275225 21 1 0.000083961 -0.000000536 0.000024622 22 6 0.000969115 0.000000662 0.000275091 23 1 0.000083925 0.000000550 0.000024593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545783 RMS 0.000454257 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000572 at pt 37 Maximum DWI gradient std dev = 0.010871743 at pt 47 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 = 0.51505 NET REACTION COORDINATE UP TO THIS POINT = 7.72532 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027633 -0.672625 -1.246154 2 6 0 1.572714 -1.420378 0.349727 3 6 0 1.573294 1.420445 0.348295 4 6 0 -1.027521 0.671842 -1.246575 5 1 0 -0.538480 -1.449973 -1.791451 6 1 0 -0.538235 1.448768 -1.792354 7 1 0 1.569202 2.509380 0.366429 8 1 0 1.568132 -2.509293 0.368935 9 6 0 0.878262 0.772086 1.507761 10 1 0 1.338899 1.139435 2.448194 11 1 0 -0.172683 1.139694 1.521486 12 6 0 0.878071 -0.770563 1.508612 13 1 0 1.338825 -1.136990 2.449351 14 1 0 -0.172956 -1.137892 1.522973 15 8 0 -1.876247 1.166117 -0.240239 16 8 0 -1.876445 -1.166130 -0.239516 17 6 0 -2.478253 0.000240 0.393589 18 1 0 -3.553472 0.000262 0.170607 19 1 0 -2.204488 0.000545 1.455933 20 6 0 2.151599 0.730292 -0.646289 21 1 0 2.648624 1.221937 -1.479046 22 6 0 2.151273 -0.731465 -0.645569 23 1 0 2.648031 -1.224153 -1.477867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141302 0.000000 3 C 3.699734 2.840823 0.000000 4 C 1.344467 3.699565 3.141377 0.000000 5 H 1.068124 3.007101 4.156609 2.244583 0.000000 6 H 2.244583 4.156514 3.006947 1.068124 2.898741 7 H 4.412385 3.929795 1.089094 3.566693 4.977475 8 H 3.566491 1.089094 3.929796 4.412132 3.198005 9 C 3.647420 2.574918 1.499266 3.350883 4.222499 10 H 4.746814 3.318263 2.131545 4.412471 5.310760 11 H 3.416910 3.312611 2.122176 2.934585 4.220869 12 C 3.351125 1.499267 2.574915 3.647310 3.654946 13 H 4.412767 2.131532 3.318115 4.746718 4.648293 14 H 2.935134 2.122185 3.312755 3.416989 3.349091 15 O 2.261191 4.351246 3.508616 1.406185 3.322620 16 O 1.406182 3.508354 4.351619 2.261190 2.068627 17 C 2.290372 4.293066 4.293491 2.290374 3.261938 18 H 2.973188 5.322413 5.322801 2.973189 3.878534 19 H 3.023148 4.184491 4.185046 3.023151 3.927479 20 C 3.526405 2.439782 1.341621 3.235825 3.647119 21 H 4.142279 3.388779 2.129534 3.724337 4.170652 22 C 3.235678 1.341621 2.439784 3.526359 3.010660 23 H 3.724028 2.129534 3.388780 4.142219 3.209857 6 7 8 9 10 6 H 0.000000 7 H 3.197895 0.000000 8 H 4.977368 5.018674 0.000000 9 C 3.654465 2.190486 3.541227 0.000000 10 H 4.647748 2.502705 4.205839 1.109751 0.000000 11 H 3.348236 2.498872 4.204035 1.113467 1.773039 12 C 4.222289 3.541225 2.190486 1.542649 2.177905 13 H 5.310513 4.205669 2.502783 2.177908 2.276426 14 H 4.220856 4.204201 2.498787 2.180208 2.885820 15 O 2.068629 3.747469 5.073803 3.286043 4.191127 16 O 3.322620 5.074351 3.746920 3.794478 4.783080 17 C 3.261940 4.762187 4.761470 3.619850 4.482167 18 H 3.878535 5.707522 5.706840 4.692968 5.515470 19 H 3.927482 4.660688 4.659776 3.178255 3.851914 20 C 3.010793 2.128366 3.444710 2.502612 3.225478 21 H 3.210247 2.495684 4.301694 3.501080 4.140700 22 C 3.647189 3.444710 2.128366 2.918570 3.705615 23 H 4.170815 4.301695 2.495685 4.003877 4.765956 11 12 13 14 15 11 H 0.000000 12 C 2.180214 0.000000 13 H 2.885980 1.109753 0.000000 14 H 2.277586 1.113461 1.773037 0.000000 15 O 2.450816 3.794137 4.782769 3.364308 0.000000 16 O 3.364633 3.286302 4.191517 2.451334 2.332247 17 C 2.808231 3.619714 4.482135 2.808068 1.457195 18 H 3.814828 4.692867 5.515486 3.814731 2.083529 19 H 2.330276 3.177979 3.851744 2.329732 2.084058 20 C 3.204551 2.918568 3.705446 3.687732 4.071653 21 H 4.119433 4.003875 4.765754 4.747865 4.691718 22 C 3.687565 2.502612 3.225376 3.204653 4.470573 23 H 4.747665 3.501080 4.140611 4.119521 5.264428 16 17 18 19 20 16 O 0.000000 17 C 1.457194 0.000000 18 H 2.083528 1.098096 0.000000 19 H 2.084057 1.097052 1.863282 0.000000 20 C 4.470684 4.801027 5.809311 4.891560 0.000000 21 H 5.264556 5.593226 6.532980 5.801603 1.087305 22 C 4.071403 4.800808 5.809103 4.891299 1.461758 23 H 4.691243 5.592878 6.532633 5.801208 2.181244 21 22 23 21 H 0.000000 22 C 2.181243 0.000000 23 H 2.446091 1.087304 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561726 0.8710265 0.8387948 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3795161046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000921 0.000000 0.000321 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567522385289E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776933 -0.000004513 -0.000127253 2 6 0.000799950 -0.000005692 0.000206357 3 6 0.000799972 0.000005692 0.000206554 4 6 -0.000776966 0.000004532 -0.000127315 5 1 -0.000066142 -0.000000509 -0.000010744 6 1 -0.000066148 0.000000510 -0.000010760 7 1 0.000073697 -0.000003160 0.000021198 8 1 0.000073675 0.000003145 0.000021156 9 6 0.000591623 0.000005576 0.000065342 10 1 0.000028290 -0.000001124 0.000004881 11 1 0.000061815 -0.000001391 -0.000007264 12 6 0.000592303 -0.000005658 0.000065699 13 1 0.000028505 0.000001153 0.000004970 14 1 0.000061800 0.000001256 -0.000007098 15 8 -0.001229787 -0.000007064 -0.000335528 16 8 -0.001229741 0.000007081 -0.000335399 17 6 -0.000764940 0.000000072 -0.000110293 18 1 -0.000044977 0.000000012 0.000016441 19 1 -0.000045109 -0.000000003 -0.000036077 20 6 0.000865264 -0.000002503 0.000223643 21 1 0.000079414 -0.000000654 0.000024041 22 6 0.000865064 0.000002582 0.000223457 23 1 0.000079369 0.000000663 0.000023994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229787 RMS 0.000357286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 43 Maximum DWI gradient std dev = 0.008539331 at pt 70 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 = 0.51497 NET REACTION COORDINATE UP TO THIS POINT = 8.24030 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047862 -0.672622 -1.248280 2 6 0 1.594196 -1.420408 0.354178 3 6 0 1.594779 1.420475 0.352751 4 6 0 -1.047750 0.671839 -1.248702 5 1 0 -0.556705 -1.449929 -1.791890 6 1 0 -0.556461 1.448724 -1.792797 7 1 0 1.592426 2.509386 0.371873 8 1 0 1.591344 -2.509300 0.374365 9 6 0 0.893464 0.772090 1.508377 10 1 0 1.348438 1.139601 2.451489 11 1 0 -0.157870 1.138838 1.515770 12 6 0 0.893294 -0.770572 1.509241 13 1 0 1.348434 -1.137132 2.452646 14 1 0 -0.158113 -1.137075 1.517317 15 8 0 -1.901075 1.166155 -0.246437 16 8 0 -1.901273 -1.166168 -0.245712 17 6 0 -2.500133 0.000242 0.390142 18 1 0 -3.576280 0.000265 0.172137 19 1 0 -2.221267 0.000547 1.451159 20 6 0 2.176022 0.730293 -0.640029 21 1 0 2.676491 1.221910 -1.470782 22 6 0 2.175689 -0.731464 -0.639314 23 1 0 2.675877 -1.224122 -1.469620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.179234 0.000000 3 C 3.732011 2.840883 0.000000 4 C 1.344460 3.731836 3.179319 0.000000 5 H 1.068155 3.038562 4.179424 2.244566 0.000000 6 H 2.244567 4.179324 3.038422 1.068155 2.898653 7 H 4.440855 3.929835 1.089082 3.601857 4.997681 8 H 3.601634 1.089082 3.929835 4.440586 3.229403 9 C 3.668119 2.574927 1.499239 3.373403 4.234634 10 H 4.765994 3.318548 2.131731 4.433050 5.323674 11 H 3.422491 3.311914 2.122195 2.941476 4.219171 12 C 3.373663 1.499240 2.574925 3.668031 3.668990 13 H 4.433380 2.131716 3.318372 4.765926 4.662991 14 H 2.942091 2.122206 3.312085 3.422643 3.347777 15 O 2.261141 4.389529 3.555939 1.406075 3.322597 16 O 1.406073 3.555673 4.389904 2.261141 2.068587 17 C 2.290472 4.333944 4.334370 2.290474 3.262082 18 H 2.977123 5.365192 5.365582 2.977123 3.883079 19 H 3.019438 4.216662 4.217215 3.019441 3.923266 20 C 3.568132 2.439771 1.341568 3.281250 3.680754 21 H 4.184443 3.388759 2.129507 3.771189 4.206589 22 C 3.281095 1.341568 2.439772 3.568076 3.051328 23 H 3.770859 2.129507 3.388760 4.184360 3.256444 6 7 8 9 10 6 H 0.000000 7 H 3.229322 0.000000 8 H 4.997560 5.018687 0.000000 9 C 3.668497 2.190522 3.541262 0.000000 10 H 4.662420 2.502128 4.205702 1.109741 0.000000 11 H 3.346868 2.500088 4.203744 1.113491 1.773283 12 C 4.234444 3.541260 2.190522 1.542663 2.178015 13 H 5.323444 4.205501 2.502219 2.178019 2.276733 14 H 4.219229 4.203940 2.499988 2.179634 2.885417 15 O 2.068589 3.793564 5.107969 3.323267 4.223605 16 O 3.322597 5.108527 3.793003 3.826777 4.811661 17 C 3.262083 4.800540 4.799816 3.655503 4.512071 18 H 3.883080 5.749010 5.748317 4.728622 5.544942 19 H 3.923270 4.690777 4.689863 3.209377 3.878259 20 C 3.051472 2.128310 3.444678 2.502468 3.226439 21 H 3.256857 2.495630 4.301632 3.500987 4.141825 22 C 3.680813 3.444678 2.128310 2.918450 3.706520 23 H 4.206727 4.301633 2.495631 4.003788 4.767009 11 12 13 14 15 11 H 0.000000 12 C 2.179642 0.000000 13 H 2.885607 1.109744 0.000000 14 H 2.275914 1.113484 1.773280 0.000000 15 O 2.478888 3.826462 4.811391 3.384319 0.000000 16 O 3.384572 3.323546 4.224047 2.479460 2.332323 17 C 2.837188 3.655391 4.512095 2.837089 1.457209 18 H 3.845416 4.728544 5.545016 3.845376 2.083463 19 H 2.357432 3.209126 3.878150 2.356940 2.083985 20 C 3.203346 2.918449 3.706321 3.686379 4.119176 21 H 4.118252 4.003787 4.766771 4.746423 4.738801 22 C 3.686179 2.502469 3.226319 3.203468 4.513902 23 H 4.746183 3.500988 4.141720 4.118357 5.306419 16 17 18 19 20 16 O 0.000000 17 C 1.457208 0.000000 18 H 2.083462 1.098007 0.000000 19 H 2.083984 1.097052 1.863319 0.000000 20 C 4.514021 4.843620 5.855043 4.923590 0.000000 21 H 5.306565 5.634975 6.579418 5.832452 1.087340 22 C 4.118921 4.843396 5.854830 4.923326 1.461757 23 H 4.738313 5.634612 6.579054 5.832047 2.181241 21 22 23 21 H 0.000000 22 C 2.181241 0.000000 23 H 2.446032 1.087340 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7582277 0.8548728 0.8233487 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3701400906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000855 0.000000 0.000209 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571391751556E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571094 -0.000004697 -0.000013098 2 6 0.000621933 0.000001164 0.000117307 3 6 0.000622035 -0.000001196 0.000117588 4 6 -0.000571104 0.000004738 -0.000013145 5 1 -0.000046755 0.000000424 0.000002497 6 1 -0.000046757 -0.000000420 0.000002484 7 1 0.000054591 -0.000001494 0.000011836 8 1 0.000054552 0.000001475 0.000011782 9 6 0.000416007 0.000006185 -0.000022447 10 1 0.000014750 -0.000001639 -0.000004126 11 1 0.000047453 -0.000001071 -0.000014347 12 6 0.000416732 -0.000006233 -0.000022039 13 1 0.000015004 0.000001658 -0.000003990 14 1 0.000047390 0.000000915 -0.000014155 15 8 -0.000969487 -0.000003973 -0.000216837 16 8 -0.000969522 0.000004013 -0.000216770 17 6 -0.000687410 0.000000060 -0.000121159 18 1 -0.000051327 0.000000006 -0.000002666 19 1 -0.000050632 -0.000000001 -0.000016320 20 6 0.000755429 0.000001285 0.000183991 21 1 0.000071551 -0.000001346 0.000024967 22 6 0.000755162 -0.000001201 0.000183760 23 1 0.000071501 0.000001347 0.000024889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969522 RMS 0.000282444 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000343 at pt 59 Maximum DWI gradient std dev = 0.006647954 at pt 72 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 = 0.51484 NET REACTION COORDINATE UP TO THIS POINT = 8.75514 # 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 -1.066189 -0.672618 -1.247370 2 6 0 1.615211 -1.420433 0.357086 3 6 0 1.615802 1.420498 0.355668 4 6 0 -1.066076 0.671837 -1.247793 5 1 0 -0.572015 -1.449895 -1.788360 6 1 0 -0.571771 1.448691 -1.789270 7 1 0 1.614448 2.509394 0.375382 8 1 0 1.613341 -2.509309 0.377851 9 6 0 0.906468 0.772093 1.506358 10 1 0 1.354588 1.139709 2.452715 11 1 0 -0.145176 1.138111 1.506227 12 6 0 0.906326 -0.770581 1.507238 13 1 0 1.354681 -1.137205 2.453872 14 1 0 -0.145380 -1.136398 1.507858 15 8 0 -1.925760 1.166172 -0.251090 16 8 0 -1.925960 -1.166183 -0.250364 17 6 0 -2.524602 0.000243 0.385720 18 1 0 -3.600773 0.000268 0.168112 19 1 0 -2.245143 0.000550 1.446579 20 6 0 2.202661 0.730294 -0.633744 21 1 0 2.708359 1.221889 -1.461387 22 6 0 2.202316 -0.731462 -0.633039 23 1 0 2.707711 -1.224095 -1.460250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.213007 0.000000 3 C 3.760844 2.840932 0.000000 4 C 1.344455 3.760656 3.213107 0.000000 5 H 1.068193 3.063946 4.197923 2.244561 0.000000 6 H 2.244561 4.197810 3.063827 1.068193 2.898585 7 H 4.465909 3.929870 1.089075 3.632702 5.013818 8 H 3.632445 1.089075 3.929871 4.465611 3.254321 9 C 3.682605 2.574939 1.499224 3.389150 4.240083 10 H 4.778632 3.318722 2.131826 4.446604 5.329593 11 H 3.421885 3.311440 2.122398 2.941105 4.211207 12 C 3.389436 1.499225 2.574937 3.682546 3.675313 13 H 4.446982 2.131808 3.318507 4.778601 4.669739 14 H 2.941813 2.122412 3.311650 3.422136 3.338465 15 O 2.261102 4.427062 3.602152 1.406002 3.322593 16 O 1.405999 3.601879 4.427446 2.261102 2.068596 17 C 2.290565 4.376893 4.377325 2.290567 3.262225 18 H 2.980013 5.409306 5.409704 2.980014 3.886403 19 H 3.016694 4.255411 4.255965 3.016698 3.920200 20 C 3.609720 2.439768 1.341537 3.326427 3.712841 21 H 4.228732 3.388759 2.129511 3.820281 4.243371 22 C 3.326258 1.341537 2.439769 3.609648 3.089956 23 H 3.819918 2.129511 3.388761 4.228613 3.303824 6 7 8 9 10 6 H 0.000000 7 H 3.254284 0.000000 8 H 5.013670 5.018704 0.000000 9 C 3.674798 2.190561 3.541298 0.000000 10 H 4.669129 2.501775 4.205633 1.109750 0.000000 11 H 3.337476 2.501101 4.203484 1.113519 1.773453 12 C 4.239918 3.541295 2.190561 1.542674 2.178090 13 H 5.329384 4.205388 2.501886 2.178094 2.276915 14 H 4.211359 4.203724 2.500979 2.179156 2.885017 15 O 2.068598 3.837940 5.141007 3.356403 4.251111 16 O 3.322593 5.141587 3.837354 3.855598 4.835883 17 C 3.262227 4.840214 4.839471 3.691046 4.540811 18 H 3.886403 5.791132 5.790418 4.764645 5.574347 19 H 3.920204 4.726331 4.725406 3.245229 3.907437 20 C 3.090115 2.128269 3.444655 2.502379 3.226930 21 H 3.304270 2.495603 4.301593 3.500949 4.142421 22 C 3.712882 3.444655 2.128269 2.918376 3.706994 23 H 4.243471 4.301594 2.495603 4.003749 4.767579 11 12 13 14 15 11 H 0.000000 12 C 2.179165 0.000000 13 H 2.885250 1.109753 0.000000 14 H 2.274509 1.113512 1.773450 0.000000 15 O 2.501885 3.855314 4.835666 3.400806 0.000000 16 O 3.400966 3.356711 4.251627 2.502538 2.332356 17 C 2.865649 3.690968 4.540912 2.865632 1.457233 18 H 3.876389 4.764600 5.574502 3.876425 2.083443 19 H 2.389030 3.245009 3.907412 2.388601 2.083929 20 C 3.202832 2.918375 3.706750 3.685687 4.168965 21 H 4.117817 4.003748 4.767287 4.745710 4.789883 22 C 3.685441 2.502380 3.226783 3.202981 4.559376 23 H 4.745415 3.500950 4.142293 4.117947 5.352056 16 17 18 19 20 16 O 0.000000 17 C 1.457232 0.000000 18 H 2.083442 1.097952 0.000000 19 H 2.083928 1.097050 1.863386 0.000000 20 C 4.559508 4.890735 5.903876 4.964195 0.000000 21 H 5.352231 5.682262 6.629689 5.872404 1.087378 22 C 4.168703 4.890502 5.903653 4.963924 1.461756 23 H 4.789372 5.681875 6.629299 5.871982 2.181244 21 22 23 21 H 0.000000 22 C 2.181243 0.000000 23 H 2.445985 1.087378 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7625562 0.8395421 0.8082051 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4274139615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000763 0.000000 0.000081 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574484349573E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416879 -0.000004711 0.000070109 2 6 0.000492137 0.000011828 0.000053523 3 6 0.000492317 -0.000011882 0.000053942 4 6 -0.000416860 0.000004751 0.000070079 5 1 -0.000033179 0.000001933 0.000013157 6 1 -0.000033178 -0.000001926 0.000013147 7 1 0.000041775 -0.000001841 0.000006043 8 1 0.000041723 0.000001819 0.000005969 9 6 0.000280278 0.000008966 -0.000088644 10 1 0.000001922 -0.000002655 -0.000013883 11 1 0.000039447 -0.000001941 -0.000021136 12 6 0.000281034 -0.000008923 -0.000088184 13 1 0.000002235 0.000002645 -0.000013648 14 1 0.000039280 0.000001754 -0.000020919 15 8 -0.000763995 -0.000004405 -0.000133487 16 8 -0.000764083 0.000004443 -0.000133463 17 6 -0.000609081 0.000000048 -0.000123478 18 1 -0.000049423 0.000000003 -0.000013760 19 1 -0.000052256 0.000000000 -0.000006778 20 6 0.000651760 0.000008488 0.000157756 21 1 0.000061828 -0.000002666 0.000028151 22 6 0.000651410 -0.000008380 0.000157478 23 1 0.000061788 0.000002654 0.000028028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764083 RMS 0.000226342 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 83 Maximum DWI gradient std dev = 0.010971252 at pt 36 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 = 0.51473 NET REACTION COORDINATE UP TO THIS POINT = 9.26987 # 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 -1.082258 -0.672614 -1.243316 2 6 0 1.635595 -1.420452 0.358478 3 6 0 1.636202 1.420517 0.357074 4 6 0 -1.082144 0.671834 -1.243742 5 1 0 -0.584005 -1.449862 -1.780685 6 1 0 -0.583758 1.448659 -1.781599 7 1 0 1.635439 2.509401 0.377175 8 1 0 1.634289 -2.509317 0.379610 9 6 0 0.916809 0.772094 1.501486 10 1 0 1.356481 1.139784 2.451790 11 1 0 -0.135063 1.137480 1.492187 12 6 0 0.916703 -0.770589 1.502388 13 1 0 1.356704 -1.137235 2.452947 14 1 0 -0.135217 -1.135830 1.493933 15 8 0 -1.949943 1.166176 -0.254161 16 8 0 -1.950147 -1.166185 -0.253434 17 6 0 -2.551097 0.000245 0.380546 18 1 0 -3.626464 0.000269 0.159113 19 1 0 -2.275191 0.000552 1.442341 20 6 0 2.231072 0.730295 -0.627512 21 1 0 2.743761 1.221873 -1.450908 22 6 0 2.230709 -0.731460 -0.626821 23 1 0 2.743064 -1.224071 -1.449806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.242180 0.000000 3 C 3.785825 2.840969 0.000000 4 C 1.344448 3.785614 3.242305 0.000000 5 H 1.068240 3.082776 4.211699 2.244559 0.000000 6 H 2.244560 4.211562 3.082683 1.068239 2.898521 7 H 4.487437 3.929898 1.089070 3.659136 5.025739 8 H 3.658824 1.089070 3.929899 4.487092 3.272636 9 C 3.690175 2.574953 1.499219 3.397372 4.238181 10 H 4.783936 3.318836 2.131875 4.452283 5.327814 11 H 3.414176 3.311125 2.122728 2.932421 4.196139 12 C 3.397696 1.499219 2.574950 3.690149 3.673160 13 H 4.452726 2.131852 3.318568 4.783954 4.667733 14 H 2.933256 2.122745 3.311387 3.414555 3.320113 15 O 2.261074 4.463413 3.646743 1.405959 3.322607 16 O 1.405956 3.646455 4.463815 2.261074 2.068651 17 C 2.290668 4.421229 4.421674 2.290670 3.262390 18 H 2.982041 5.454124 5.454535 2.982041 3.888735 19 H 3.014797 4.299798 4.300361 3.014801 3.918126 20 C 3.650415 2.439771 1.341523 3.370543 3.742667 21 H 4.274412 3.388774 2.129541 3.870789 4.280298 22 C 3.370353 1.341523 2.439773 3.650317 3.125719 23 H 3.870379 2.129541 3.388776 4.274241 3.351097 6 7 8 9 10 6 H 0.000000 7 H 3.272661 0.000000 8 H 5.025547 5.018719 0.000000 9 C 3.672613 2.190602 3.541334 0.000000 10 H 4.667067 2.501538 4.205597 1.109768 0.000000 11 H 3.319011 2.502018 4.203280 1.113566 1.773569 12 C 4.238044 3.541331 2.190602 1.542684 2.178140 13 H 5.327627 4.205291 2.501677 2.178147 2.277019 14 H 4.196413 4.203580 2.501866 2.178760 2.884627 15 O 2.068653 3.880438 5.172778 3.384651 4.272623 16 O 3.322607 5.173396 3.879810 3.880220 4.854845 17 C 3.262391 4.880877 4.880098 3.725404 4.567031 18 H 3.888735 5.833602 5.832852 4.799897 5.602196 19 H 3.918131 4.766752 4.765802 3.284454 3.937750 20 C 3.125897 2.128237 3.444638 2.502332 3.227180 21 H 3.351593 2.495595 4.301570 3.500955 4.142745 22 C 3.742680 3.444638 2.128238 2.918338 3.707246 23 H 4.280341 4.301571 2.495596 4.003749 4.767901 11 12 13 14 15 11 H 0.000000 12 C 2.178771 0.000000 13 H 2.884919 1.109771 0.000000 14 H 2.273311 1.113556 1.773566 0.000000 15 O 2.518798 3.879972 4.854693 3.412960 0.000000 16 O 3.413004 3.385001 4.273242 2.519560 2.332361 17 C 2.892451 3.725366 4.567233 2.892538 1.457269 18 H 3.906433 4.799894 5.602460 3.906568 2.083472 19 H 2.423889 3.284273 3.937835 2.423533 2.083887 20 C 3.202736 2.918338 3.706941 3.685415 4.220222 21 H 4.117834 4.003749 4.767536 4.745458 4.844189 22 C 3.685106 2.502334 3.226996 3.202923 4.606272 23 H 4.745088 3.500956 4.142585 4.117996 5.400663 16 17 18 19 20 16 O 0.000000 17 C 1.457268 0.000000 18 H 2.083471 1.097928 0.000000 19 H 2.083886 1.097057 1.863495 0.000000 20 C 4.606427 4.941488 5.955036 5.012308 0.000000 21 H 5.400883 5.734294 6.683132 5.920507 1.087419 22 C 4.219948 4.941240 5.954796 5.012026 1.461756 23 H 4.843644 5.733872 6.682703 5.920059 2.181250 21 22 23 21 H 0.000000 22 C 2.181250 0.000000 23 H 2.445945 1.087418 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7692427 0.8252680 0.7936184 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5699414473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000660 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577005686698E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306757 -0.000004565 0.000127370 2 6 0.000395495 0.000025942 0.000007612 3 6 0.000395724 -0.000026013 0.000008238 4 6 -0.000306721 0.000004578 0.000127336 5 1 -0.000024892 0.000004020 0.000021655 6 1 -0.000024890 -0.000004015 0.000021647 7 1 0.000032568 -0.000003013 0.000002402 8 1 0.000032504 0.000002986 0.000002296 9 6 0.000181167 0.000013464 -0.000135471 10 1 -0.000009027 -0.000004152 -0.000024695 11 1 0.000037524 -0.000003410 -0.000025854 12 6 0.000181924 -0.000013258 -0.000134951 13 1 -0.000008641 0.000004095 -0.000024296 14 1 0.000037186 0.000003178 -0.000025623 15 8 -0.000605006 -0.000008953 -0.000078182 16 8 -0.000605127 0.000008972 -0.000078192 17 6 -0.000530580 0.000000034 -0.000120258 18 1 -0.000038344 0.000000001 -0.000018327 19 1 -0.000051842 -0.000000001 -0.000008200 20 6 0.000558174 0.000018091 0.000144329 21 1 0.000050926 -0.000004587 0.000033675 22 6 0.000557727 -0.000017943 0.000144006 23 1 0.000050908 0.000004549 0.000033483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605127 RMS 0.000185149 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000161 at pt 95 Maximum DWI gradient std dev = 0.020508491 at pt 54 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 = 0.51475 NET REACTION COORDINATE UP TO THIS POINT = 9.78462 # 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 -1.096029 -0.672611 -1.236385 2 6 0 1.655130 -1.420466 0.358470 3 6 0 1.655764 1.420531 0.357088 4 6 0 -1.095913 0.671830 -1.236812 5 1 0 -0.592769 -1.449827 -1.769220 6 1 0 -0.592517 1.448622 -1.770137 7 1 0 1.655318 2.509407 0.377447 8 1 0 1.654102 -2.509323 0.379831 9 6 0 0.924371 0.772096 1.493862 10 1 0 1.353992 1.139834 2.448761 11 1 0 -0.127608 1.136939 1.473756 12 6 0 0.924307 -0.770597 1.494792 13 1 0 1.354379 -1.137227 2.449918 14 1 0 -0.127705 -1.135362 1.475650 15 8 0 -1.973323 1.166170 -0.255771 16 8 0 -1.973532 -1.166179 -0.255044 17 6 0 -2.578819 0.000246 0.374909 18 1 0 -3.652666 0.000270 0.146238 19 1 0 -2.309822 0.000554 1.438493 20 6 0 2.260740 0.730299 -0.621312 21 1 0 2.782014 1.221861 -1.439366 22 6 0 2.260349 -0.731458 -0.620642 23 1 0 2.781247 -1.224050 -1.438314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266762 0.000000 3 C 3.806937 2.840997 0.000000 4 C 1.344440 3.806687 3.266925 0.000000 5 H 1.068292 3.095315 4.220905 2.244557 0.000000 6 H 2.244558 4.220729 3.095262 1.068292 2.898449 7 H 4.505508 3.929919 1.089067 3.681276 5.033647 8 H 3.680882 1.089067 3.929920 4.505092 3.284719 9 C 3.690995 2.574967 1.499220 3.398261 4.229226 10 H 4.782036 3.318906 2.131889 4.450226 5.318607 11 H 3.399585 3.310942 2.123155 2.915669 4.174281 12 C 3.398631 1.499220 2.574964 3.691008 3.662874 13 H 4.450753 2.131860 3.318568 4.782112 4.657276 14 H 2.916664 2.123176 3.311273 3.400121 3.293077 15 O 2.261054 4.498183 3.689250 1.405938 3.322634 16 O 1.405935 3.688936 4.498618 2.261054 2.068742 17 C 2.290779 4.465985 4.466455 2.290782 3.262575 18 H 2.983422 5.498749 5.499184 2.983423 3.890339 19 H 3.013539 4.348172 4.348752 3.013544 3.916797 20 C 3.689766 2.439780 1.341522 3.413118 3.770034 21 H 4.320815 3.388801 2.129590 3.921973 4.316929 22 C 3.412899 1.341522 2.439781 3.689630 3.158412 23 H 3.921496 2.129590 3.388803 4.320570 3.397714 6 7 8 9 10 6 H 0.000000 7 H 3.284836 0.000000 8 H 5.033388 5.018731 0.000000 9 C 3.662285 2.190643 3.541368 0.000000 10 H 4.656538 2.501373 4.205578 1.109792 0.000000 11 H 3.291828 2.502876 4.203141 1.113631 1.773635 12 C 4.229119 3.541364 2.190642 1.542693 2.178172 13 H 5.318448 4.205192 2.501548 2.178179 2.277062 14 H 4.174705 4.203518 2.502684 2.178438 2.884248 15 O 2.068745 3.920750 5.203024 3.407806 4.287915 16 O 3.322634 5.203703 3.920055 3.900439 4.868334 17 C 3.262577 4.921769 4.920933 3.757678 4.589829 18 H 3.890338 5.875705 5.874897 4.833329 5.627330 19 H 3.916803 4.810665 4.809672 3.325409 3.967636 20 C 3.158618 2.128211 3.444626 2.502317 3.227268 21 H 3.398278 2.495602 4.301557 3.500993 4.142886 22 C 3.770004 3.444626 2.128212 2.918328 3.707351 23 H 4.316893 4.301558 2.495603 4.003779 4.768056 11 12 13 14 15 11 H 0.000000 12 C 2.178453 0.000000 13 H 2.884616 1.109795 0.000000 14 H 2.272301 1.113620 1.773633 0.000000 15 O 2.529582 3.900230 4.868264 3.420698 0.000000 16 O 3.420605 3.408208 4.288665 2.530480 2.332350 17 C 2.916843 3.757689 4.590158 2.917053 1.457314 18 H 3.934508 4.833375 5.627729 3.934761 2.083538 19 H 2.460625 3.325272 3.967858 2.460350 2.083848 20 C 3.202948 2.918328 3.706966 3.685459 4.272106 21 H 4.118178 4.003779 4.767595 4.745554 4.900737 22 C 3.685071 2.502319 3.227036 3.203183 4.653826 23 H 4.745088 3.500994 4.142685 4.118380 5.451375 16 17 18 19 20 16 O 0.000000 17 C 1.457312 0.000000 18 H 2.083536 1.097924 0.000000 19 H 2.083848 1.097073 1.863639 0.000000 20 C 4.654014 4.994674 6.007533 5.066100 0.000000 21 H 5.451658 5.789859 6.738808 5.974986 1.087461 22 C 4.271814 4.994402 6.007269 5.065801 1.461757 23 H 4.900143 5.789386 6.738324 5.974501 2.181261 21 22 23 21 H 0.000000 22 C 2.181261 0.000000 23 H 2.445911 1.087460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781707 0.8121694 0.7797729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8066363598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000558 0.000000 -0.000164 Rot= 1.000000 0.000000 0.000153 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579106602218E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232657 -0.000004341 0.000160999 2 6 0.000323182 0.000042127 -0.000024884 3 6 0.000323440 -0.000042198 -0.000023979 4 6 -0.000232609 0.000004301 0.000160949 5 1 -0.000020820 0.000006309 0.000027706 6 1 -0.000020816 -0.000006308 0.000027696 7 1 0.000025709 -0.000004522 0.000000148 8 1 0.000025641 0.000004489 0.000000000 9 6 0.000113691 0.000018793 -0.000164726 10 1 -0.000017467 -0.000005904 -0.000035681 11 1 0.000040144 -0.000004952 -0.000027848 12 6 0.000114406 -0.000018371 -0.000164156 13 1 -0.000016999 0.000005783 -0.000035073 14 1 0.000039580 0.000004676 -0.000027619 15 8 -0.000482119 -0.000015793 -0.000043661 16 8 -0.000482257 0.000015772 -0.000043670 17 6 -0.000453900 0.000000023 -0.000113601 18 1 -0.000021927 0.000000001 -0.000018466 19 1 -0.000050168 -0.000000002 -0.000016505 20 6 0.000473947 0.000029101 0.000140837 21 1 0.000039291 -0.000006877 0.000040673 22 6 0.000473396 -0.000028908 0.000140471 23 1 0.000039311 0.000006801 0.000040390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482257 RMS 0.000154862 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000120 at pt 20 Maximum DWI gradient std dev = 0.035155696 at pt 53 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 = 0.51492 NET REACTION COORDINATE UP TO THIS POINT = 10.29954 # 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 -1.107885 -0.672609 -1.227212 2 6 0 1.673735 -1.420475 0.357314 3 6 0 1.674411 1.420542 0.355964 4 6 0 -1.107765 0.671822 -1.227643 5 1 0 -0.598991 -1.449789 -1.754835 6 1 0 -0.598733 1.448576 -1.755760 7 1 0 1.674052 2.509413 0.376468 8 1 0 1.672740 -2.509328 0.378778 9 6 0 0.929465 0.772098 1.483902 10 1 0 1.347705 1.139855 2.443864 11 1 0 -0.122447 1.136490 1.451673 12 6 0 0.929448 -0.770603 1.484864 13 1 0 1.348286 -1.137182 2.445021 14 1 0 -0.122485 -1.134992 1.453746 15 8 0 -1.995760 1.166159 -0.256183 16 8 0 -1.995977 -1.166170 -0.255452 17 6 0 -2.606988 0.000247 0.369076 18 1 0 -3.678744 0.000271 0.130785 19 1 0 -2.347273 0.000557 1.434985 20 6 0 2.291188 0.730305 -0.615044 21 1 0 2.822332 1.221854 -1.426787 22 6 0 2.290759 -0.731456 -0.614403 23 1 0 2.821473 -1.224030 -1.425803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.287466 0.000000 3 C 3.824774 2.841017 0.000000 4 C 1.344431 3.824465 3.287688 0.000000 5 H 1.068348 3.102792 4.226420 2.244553 0.000000 6 H 2.244554 4.226185 3.102797 1.068348 2.898365 7 H 4.520644 3.929935 1.089064 3.699785 5.038299 8 H 3.699272 1.089065 3.929936 4.520122 3.291760 9 C 3.686205 2.574979 1.499222 3.393056 4.214543 10 H 4.774070 3.318928 2.131865 4.441660 5.303297 11 H 3.379401 3.310886 2.123667 2.892317 4.147002 12 C 3.393477 1.499223 2.574975 3.686260 3.645966 13 H 4.442285 2.131828 3.318504 4.774216 4.639870 14 H 2.893501 2.123693 3.311301 3.380118 3.259010 15 O 2.261037 4.531253 3.729556 1.405930 3.322666 16 O 1.405926 3.729202 4.531739 2.261037 2.068855 17 C 2.290891 4.510342 4.510852 2.290894 3.262768 18 H 2.984333 5.542461 5.542937 2.984333 3.891416 19 H 3.012728 4.398774 4.399385 3.012733 3.915986 20 C 3.727817 2.439792 1.341529 3.454212 3.795401 21 H 4.367543 3.388834 2.129649 3.973393 4.353245 22 C 3.453951 1.341528 2.439793 3.727628 3.188611 23 H 3.972827 2.129648 3.388836 4.367200 3.443661 6 7 8 9 10 6 H 0.000000 7 H 3.292008 0.000000 8 H 5.037940 5.018741 0.000000 9 C 3.645328 2.190681 3.541399 0.000000 10 H 4.639048 2.501263 4.205564 1.109819 0.000000 11 H 3.257587 2.503676 4.203069 1.113705 1.773640 12 C 4.214467 3.541395 2.190679 1.542701 2.178180 13 H 5.303167 4.205079 2.501482 2.178190 2.277038 14 H 4.147597 4.203541 2.503435 2.178187 2.883872 15 O 2.068858 3.958799 5.231660 3.426385 4.297639 16 O 3.322666 5.232432 3.958006 3.916688 4.876912 17 C 3.262771 4.962184 4.961263 3.787491 4.609018 18 H 3.891415 5.916805 5.915908 4.864384 5.649263 19 H 3.915993 4.856529 4.855471 3.366702 3.996085 20 C 3.188854 2.128187 3.444616 2.502321 3.227199 21 H 3.444316 2.495613 4.301551 3.501048 4.142848 22 C 3.795312 3.444616 2.128188 2.918334 3.707311 23 H 4.353102 4.301552 2.495615 4.003824 4.768047 11 12 13 14 15 11 H 0.000000 12 C 2.178207 0.000000 13 H 2.884333 1.109823 0.000000 14 H 2.271482 1.113692 1.773639 0.000000 15 O 2.535144 3.916520 4.876938 3.424662 0.000000 16 O 3.424417 3.426848 4.298545 2.536199 2.332329 17 C 2.938709 3.787555 4.609499 2.939053 1.457361 18 H 3.960175 4.864485 5.649825 3.960559 2.083621 19 H 2.498094 3.366611 3.996471 2.497900 2.083804 20 C 3.203427 2.918335 3.706828 3.685790 4.323965 21 H 4.118804 4.003824 4.767469 4.745961 4.958571 22 C 3.685302 2.502323 3.226909 3.203721 4.701436 23 H 4.745376 3.501049 4.142596 4.119056 5.503340 16 17 18 19 20 16 O 0.000000 17 C 1.457359 0.000000 18 H 2.083619 1.097927 0.000000 19 H 2.083803 1.097093 1.863801 0.000000 20 C 4.701671 5.049120 6.060471 5.123522 0.000000 21 H 5.503707 5.847647 6.795756 6.033749 1.087502 22 C 4.323648 5.048816 6.060173 5.123199 1.461761 23 H 4.957913 5.847105 6.795197 6.033213 2.181274 21 22 23 21 H 0.000000 22 C 2.181274 0.000000 23 H 2.445884 1.087501 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890137 0.8001789 0.7667098 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1312898505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000470 0.000000 -0.000257 Rot= 1.000000 0.000000 0.000185 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580884792588E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185475 -0.000004086 0.000172368 2 6 0.000268871 0.000058015 -0.000046529 3 6 0.000269114 -0.000058068 -0.000045276 4 6 -0.000185419 0.000003958 0.000172284 5 1 -0.000019340 0.000008165 0.000030678 6 1 -0.000019336 -0.000008168 0.000030660 7 1 0.000020518 -0.000006033 -0.000001166 8 1 0.000020451 0.000005999 -0.000001369 9 6 0.000072384 0.000023764 -0.000177489 10 1 -0.000022875 -0.000007539 -0.000045170 11 1 0.000044835 -0.000006151 -0.000027092 12 6 0.000072984 -0.000023087 -0.000176898 13 1 -0.000022340 0.000007345 -0.000044325 14 1 0.000044016 0.000005832 -0.000026889 15 8 -0.000386473 -0.000022137 -0.000023792 16 8 -0.000386612 0.000022070 -0.000023752 17 6 -0.000380996 0.000000016 -0.000104104 18 1 -0.000005448 -0.000000001 -0.000016019 19 1 -0.000047067 0.000000000 -0.000026130 20 6 0.000396902 0.000040034 0.000142792 21 1 0.000027498 -0.000009152 0.000047600 22 6 0.000396234 -0.000039798 0.000142412 23 1 0.000027575 0.000009022 0.000047206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396902 RMS 0.000131728 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 24 Maximum DWI gradient std dev = 0.053203692 at pt 52 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 = 0.51517 NET REACTION COORDINATE UP TO THIS POINT = 10.81470 # 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 -1.118559 -0.672612 -1.216666 2 6 0 1.691551 -1.420479 0.355363 3 6 0 1.692287 1.420552 0.354062 4 6 0 -1.118435 0.671811 -1.217104 5 1 0 -0.603784 -1.449753 -1.738725 6 1 0 -0.603519 1.448518 -1.739666 7 1 0 1.691796 2.509420 0.374589 8 1 0 1.690352 -2.509330 0.376796 9 6 0 0.932768 0.772101 1.472235 10 1 0 1.338714 1.139839 2.437503 11 1 0 -0.118864 1.136141 1.427053 12 6 0 0.932797 -0.770607 1.473231 13 1 0 1.339509 -1.137097 2.438657 14 1 0 -0.118848 -1.134719 1.429325 15 8 0 -2.017353 1.166145 -0.255750 16 8 0 -2.017580 -1.166159 -0.255011 17 6 0 -2.635047 0.000248 0.363260 18 1 0 -3.704313 0.000272 0.114029 19 1 0 -2.385958 0.000563 1.431718 20 6 0 2.322094 0.730315 -0.608557 21 1 0 2.864006 1.221855 -1.413208 22 6 0 2.321614 -0.731452 -0.607955 23 1 0 2.863029 -1.224011 -1.412314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.305646 0.000000 3 C 3.840491 2.841031 0.000000 4 C 1.344423 3.840097 3.305954 0.000000 5 H 1.068403 3.107190 4.229698 2.244545 0.000000 6 H 2.244547 4.229378 3.107282 1.068403 2.898271 7 H 4.533819 3.929946 1.089062 3.715870 5.040916 8 H 3.715189 1.089063 3.929947 4.533150 3.295633 9 C 3.677679 2.574987 1.499222 3.383789 4.196176 10 H 4.761945 3.318889 2.131792 4.428632 5.283954 11 H 3.355626 3.310955 2.124257 2.864665 4.116326 12 C 3.384259 1.499223 2.574983 3.677773 3.624774 13 H 4.429359 2.131748 3.318366 4.762165 4.617863 14 H 2.866048 2.124287 3.311466 3.356532 3.220396 15 O 2.261021 4.562899 3.768026 1.405923 3.322696 16 O 1.405918 3.767610 4.563458 2.261021 2.068973 17 C 2.290992 4.553897 4.554467 2.290995 3.262955 18 H 2.984903 5.584991 5.585526 2.984903 3.892114 19 H 3.012209 4.450166 4.450819 3.012216 3.915516 20 C 3.765115 2.439803 1.341536 3.494423 3.819783 21 H 4.414573 3.388867 2.129706 4.025026 4.389649 22 C 3.494106 1.341536 2.439805 3.764856 3.217538 23 H 4.024346 2.129705 3.388869 4.414102 3.489455 6 7 8 9 10 6 H 0.000000 7 H 3.296067 0.000000 8 H 5.040418 5.018751 0.000000 9 C 3.624089 2.190714 3.541427 0.000000 10 H 4.616957 2.501206 4.205543 1.109850 0.000000 11 H 3.218785 2.504409 4.203065 1.113776 1.773572 12 C 4.196128 3.541422 2.190712 1.542708 2.178162 13 H 5.283857 4.204945 2.501476 2.178175 2.276936 14 H 4.117102 4.203647 2.504111 2.178004 2.883492 15 O 2.068977 3.994935 5.258926 3.441572 4.303195 16 O 3.322696 5.259824 3.994001 3.929985 4.881799 17 C 3.262958 5.001765 5.000724 3.815087 4.625141 18 H 3.892111 5.956653 5.955633 4.893155 5.668269 19 H 3.915526 4.903057 4.901910 3.407470 4.022777 20 C 3.217831 2.128161 3.444607 2.502333 3.226953 21 H 3.490226 2.495620 4.301548 3.501105 4.142609 22 C 3.819613 3.444606 2.128163 2.918347 3.707105 23 H 4.389366 4.301549 2.495622 4.003872 4.767852 11 12 13 14 15 11 H 0.000000 12 C 2.178028 0.000000 13 H 2.884060 1.109854 0.000000 14 H 2.270861 1.113761 1.773573 0.000000 15 O 2.537122 3.929856 4.881933 3.426044 0.000000 16 O 3.425645 3.442093 4.304269 2.538338 2.332304 17 C 2.958562 3.815202 4.625789 2.959038 1.457407 18 H 3.983676 4.893309 5.669007 3.984190 2.083706 19 H 2.535601 3.407427 4.023344 2.535480 2.083747 20 C 3.204166 2.918348 3.706509 3.686396 4.375525 21 H 4.119701 4.003873 4.767137 4.746667 5.017018 22 C 3.685795 2.502335 3.226595 3.204526 4.748848 23 H 4.745946 3.501106 4.142299 4.120009 5.555953 16 17 18 19 20 16 O 0.000000 17 C 1.457406 0.000000 18 H 2.083704 1.097928 0.000000 19 H 2.083746 1.097109 1.863965 0.000000 20 C 4.749145 5.103987 6.113320 5.182761 0.000000 21 H 5.556429 5.906585 6.853286 6.094856 1.087539 22 C 4.375173 5.103639 6.112976 5.182407 1.461767 23 H 5.016277 5.905956 6.852633 6.094257 2.181290 21 22 23 21 H 0.000000 22 C 2.181290 0.000000 23 H 2.445867 1.087538 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012896 0.7890453 0.7543135 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5228169770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000406 0.000000 -0.000321 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582393891389E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156387 -0.000003822 0.000163778 2 6 0.000227370 0.000071248 -0.000058924 3 6 0.000227558 -0.000071255 -0.000057287 4 6 -0.000156342 0.000003578 0.000163619 5 1 -0.000018887 0.000009064 0.000030223 6 1 -0.000018879 -0.000009072 0.000030188 7 1 0.000016539 -0.000007287 -0.000001825 8 1 0.000016485 0.000007262 -0.000002090 9 6 0.000051559 0.000027336 -0.000174891 10 1 -0.000025030 -0.000008721 -0.000051601 11 1 0.000049218 -0.000006765 -0.000024029 12 6 0.000051960 -0.000026427 -0.000174331 13 1 -0.000024471 0.000008461 -0.000050563 14 1 0.000048181 0.000006435 -0.000023879 15 8 -0.000311113 -0.000025860 -0.000013975 16 8 -0.000311242 0.000025744 -0.000013814 17 6 -0.000312970 0.000000017 -0.000091675 18 1 0.000007105 -0.000000004 -0.000012335 19 1 -0.000042238 0.000000003 -0.000032793 20 6 0.000324949 0.000049362 0.000145619 21 1 0.000016158 -0.000011026 0.000052909 22 6 0.000324171 -0.000049102 0.000145269 23 1 0.000016307 0.000010832 0.000052405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324949 RMS 0.000112647 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 21 Maximum DWI gradient std dev = 0.072673655 at pt 288 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 = 0.51539 NET REACTION COORDINATE UP TO THIS POINT = 11.33009 # 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 -1.128988 -0.672624 -1.205707 2 6 0 1.708909 -1.420477 0.353024 3 6 0 1.709728 1.420562 0.351792 4 6 0 -1.128860 0.671793 -1.206160 5 1 0 -0.608474 -1.449723 -1.722213 6 1 0 -0.608202 1.448448 -1.723187 7 1 0 1.708898 2.509431 0.372212 8 1 0 1.707280 -2.509329 0.374275 9 6 0 0.935168 0.772105 1.459588 10 1 0 1.328361 1.139775 2.430187 11 1 0 -0.115953 1.135895 1.401125 12 6 0 0.935235 -0.770608 1.460613 13 1 0 1.329369 -1.136972 2.431330 14 1 0 -0.115900 -1.134537 1.403598 15 8 0 -2.038402 1.166128 -0.254872 16 8 0 -2.038638 -1.166151 -0.254111 17 6 0 -2.662686 0.000251 0.357632 18 1 0 -3.729262 0.000272 0.097160 19 1 0 -2.424569 0.000576 1.428597 20 6 0 2.353305 0.730330 -0.601687 21 1 0 2.906473 1.221866 -1.398686 22 6 0 2.352761 -0.731444 -0.601137 23 1 0 2.905355 -1.223993 -1.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.323039 0.000000 3 C 3.855586 2.841040 0.000000 4 C 1.344417 3.855073 3.323470 0.000000 5 H 1.068455 3.110905 4.232505 2.244536 0.000000 6 H 2.244538 4.232066 3.111127 1.068454 2.898172 7 H 4.546306 3.929955 1.089060 3.731091 5.042988 8 H 3.730181 1.089061 3.929957 4.545438 3.298597 9 C 3.667667 2.574991 1.499218 3.372905 4.176507 10 H 4.747955 3.318782 2.131668 4.413611 5.263008 11 H 3.330549 3.311145 2.124911 2.835368 4.084512 12 C 3.373408 1.499218 2.574986 3.667791 3.602029 13 H 4.414429 2.131615 3.318152 4.748248 4.594014 14 H 2.836932 2.124946 3.311759 3.331630 3.180041 15 O 2.261002 4.593736 3.805425 1.405910 3.322719 16 O 1.405905 3.804918 4.594393 2.261002 2.069083 17 C 2.291073 4.596665 4.597316 2.291077 3.263121 18 H 2.985243 5.626518 5.627137 2.985242 3.892547 19 H 3.011858 4.501321 4.502031 3.011866 3.915249 20 C 3.802563 2.439813 1.341541 3.534726 3.844521 21 H 4.462206 3.388897 2.129754 4.077200 4.426840 22 C 3.534337 1.341541 2.439815 3.802212 3.246790 23 H 4.076380 2.129753 3.388900 4.461576 3.535976 6 7 8 9 10 6 H 0.000000 7 H 3.299292 0.000000 8 H 5.042301 5.018761 0.000000 9 C 3.601317 2.190741 3.541450 0.000000 10 H 4.593045 2.501205 4.205509 1.109884 0.000000 11 H 3.178258 2.505063 4.203125 1.113830 1.773422 12 C 4.176480 3.541444 2.190738 1.542713 2.178115 13 H 5.262945 4.204790 2.501530 2.178130 2.276747 14 H 4.085456 4.203825 2.504704 2.177880 2.883101 15 O 2.069088 4.029882 5.285352 3.454960 4.306429 16 O 3.322719 5.286417 4.028759 3.941715 4.884611 17 C 3.263125 5.040530 5.039332 3.841174 4.639230 18 H 3.892543 5.995424 5.994237 4.920248 5.685159 19 H 3.915260 4.949328 4.948070 3.447325 4.047893 20 C 3.247149 2.128130 3.444596 2.502341 3.226517 21 H 3.536888 2.495614 4.301544 3.501152 4.142155 22 C 3.844246 3.444596 2.128133 2.918359 3.706720 23 H 4.426379 4.301544 2.495617 4.003913 4.767453 11 12 13 14 15 11 H 0.000000 12 C 2.177910 0.000000 13 H 2.883783 1.109890 0.000000 14 H 2.270434 1.113813 1.773427 0.000000 15 O 2.537528 3.941618 4.884858 3.426310 0.000000 16 O 3.425776 3.455525 4.307658 2.538881 2.332279 17 C 2.977317 3.841331 4.640043 2.977903 1.457450 18 H 4.005742 4.920447 5.686073 4.006365 2.083783 19 H 2.572822 3.447323 4.048647 2.572754 2.083675 20 C 3.205148 2.918359 3.706002 3.687257 4.426883 21 H 4.120849 4.003914 4.766592 4.747649 5.075747 22 C 3.686537 2.502344 3.226087 3.205578 4.796143 23 H 4.746784 3.501153 4.141782 4.121215 5.608916 16 17 18 19 20 16 O 0.000000 17 C 1.457449 0.000000 18 H 2.083781 1.097921 0.000000 19 H 2.083675 1.097117 1.864122 0.000000 20 C 4.796520 5.158824 6.165954 5.242391 0.000000 21 H 5.609528 5.965947 6.911065 6.156711 1.087571 22 C 4.426486 5.158422 6.165552 5.241999 1.461774 23 H 5.074907 5.965213 6.910296 6.156037 2.181308 21 22 23 21 H 0.000000 22 C 2.181308 0.000000 23 H 2.445859 1.087570 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144196 0.7784024 0.7423652 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9503006340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000000 -0.000355 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583658493737E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137647 -0.000003549 0.000139450 2 6 0.000194259 0.000080196 -0.000063368 3 6 0.000194334 -0.000080117 -0.000061340 4 6 -0.000137615 0.000003178 0.000139211 5 1 -0.000018309 0.000008797 0.000026614 6 1 -0.000018293 -0.000008799 0.000026550 7 1 0.000013426 -0.000008125 -0.000002005 8 1 0.000013400 0.000008119 -0.000002332 9 6 0.000045027 0.000029017 -0.000159208 10 1 -0.000024270 -0.000009282 -0.000054250 11 1 0.000051767 -0.000006797 -0.000019513 12 6 0.000045162 -0.000027953 -0.000158738 13 1 -0.000023746 0.000008980 -0.000053115 14 1 0.000050612 0.000006497 -0.000019431 15 8 -0.000250334 -0.000026023 -0.000010683 16 8 -0.000250463 0.000025866 -0.000010303 17 6 -0.000250250 0.000000021 -0.000076388 18 1 0.000013805 -0.000000012 -0.000008380 19 1 -0.000035753 0.000000009 -0.000034310 20 6 0.000256934 0.000055897 0.000145634 21 1 0.000005843 -0.000012245 0.000055558 22 6 0.000256047 -0.000055658 0.000145381 23 1 0.000006064 0.000011984 0.000054964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256934 RMS 0.000095536 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000057 at pt 224 Maximum DWI gradient std dev = 0.095064116 at pt 381 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 = 0.51550 NET REACTION COORDINATE UP TO THIS POINT = 11.84559 # 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 -1.140149 -0.672649 -1.195301 2 6 0 1.726230 -1.420471 0.350706 3 6 0 1.727158 1.420576 0.349573 4 6 0 -1.140018 0.671766 -1.195783 5 1 0 -0.614405 -1.449711 -1.706636 6 1 0 -0.614128 1.448363 -1.707672 7 1 0 1.725816 2.509446 0.369762 8 1 0 1.723977 -2.509326 0.371629 9 6 0 0.937574 0.772109 1.446692 10 1 0 1.317954 1.139661 2.422473 11 1 0 -0.112814 1.135746 1.375036 12 6 0 0.937665 -0.770608 1.447733 13 1 0 1.319159 -1.136819 2.423591 14 1 0 -0.112749 -1.134429 1.377694 15 8 0 -2.059284 1.166112 -0.253932 16 8 0 -2.059528 -1.166147 -0.253126 17 6 0 -2.689722 0.000257 0.352373 18 1 0 -3.753642 0.000273 0.081317 19 1 0 -2.461970 0.000605 1.425590 20 6 0 2.384759 0.730353 -0.594293 21 1 0 2.949287 1.221891 -1.383320 22 6 0 2.384138 -0.731432 -0.593812 23 1 0 2.948005 -1.223970 -1.382685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.341482 0.000000 3 C 3.871650 2.841048 0.000000 4 C 1.344416 3.870977 3.342085 0.000000 5 H 1.068501 3.116422 4.236680 2.244528 0.000000 6 H 2.244530 4.236083 3.116833 1.068501 2.898074 7 H 4.559485 3.929963 1.089058 3.747132 5.046086 8 H 3.745914 1.089058 3.929965 4.558354 3.303029 9 C 3.658468 2.574989 1.499207 3.362905 4.157957 10 H 4.734451 3.318611 2.131496 4.399128 5.242938 11 H 3.306409 3.311432 2.125606 2.807051 4.053749 12 C 3.363412 1.499208 2.574984 3.658605 3.580524 13 H 4.400003 2.131435 3.317873 4.734807 4.571143 14 H 2.808753 2.125645 3.312151 3.307628 3.140725 15 O 2.260979 4.624512 3.842670 1.405884 3.322732 16 O 1.405877 3.842038 4.625297 2.260979 2.069173 17 C 2.291130 4.638868 4.639627 2.291134 3.263260 18 H 2.985452 5.667458 5.668191 2.985451 3.892818 19 H 3.011570 4.551467 4.552244 3.011580 3.915068 20 C 3.841172 2.439821 1.341541 3.576209 3.871042 21 H 4.510889 3.388922 2.129787 4.130402 4.465635 22 C 3.575729 1.341541 2.439823 3.840704 3.278043 23 H 4.129415 2.129787 3.388925 4.510064 3.584225 6 7 8 9 10 6 H 0.000000 7 H 3.304083 0.000000 8 H 5.045149 5.018772 0.000000 9 C 3.579820 2.190763 3.541469 0.000000 10 H 4.570157 2.501257 4.205463 1.109924 0.000000 11 H 3.138811 2.505631 4.203234 1.113859 1.773200 12 C 4.157941 3.541462 2.190759 1.542717 2.178041 13 H 5.242909 4.204620 2.501639 2.178060 2.276480 14 H 4.054834 4.204055 2.505209 2.177804 2.882700 15 O 2.069179 4.064544 5.311613 3.468216 4.309244 16 O 3.322732 5.312890 4.063171 3.953333 4.887020 17 C 3.263264 5.078711 5.077313 3.866596 4.652421 18 H 3.892813 6.033540 6.032137 4.946462 5.700903 19 H 3.915081 4.994658 4.993269 3.486053 4.071738 20 C 3.278486 2.128094 3.444583 2.502341 3.225908 21 H 3.585306 2.495591 4.301536 3.501180 4.141506 22 C 3.870631 3.444582 2.128097 2.918362 3.706171 23 H 4.464949 4.301536 2.495596 4.003940 4.766869 11 12 13 14 15 11 H 0.000000 12 C 2.177838 0.000000 13 H 2.883499 1.109930 0.000000 14 H 2.270177 1.113842 1.773208 0.000000 15 O 2.538347 3.953259 4.887381 3.426907 0.000000 16 O 3.426269 3.468795 4.310591 2.539788 2.332259 17 C 2.995935 3.866779 4.653386 2.996595 1.457490 18 H 4.027237 4.946687 5.701976 4.027932 2.083848 19 H 2.609528 3.486084 4.072674 2.609489 2.083593 20 C 3.206318 2.918362 3.705328 3.688319 4.478309 21 H 4.122186 4.003940 4.765858 4.748843 5.134629 22 C 3.687476 2.502343 3.225405 3.206819 4.843572 23 H 4.747831 3.501181 4.141071 4.122612 5.662112 16 17 18 19 20 16 O 0.000000 17 C 1.457489 0.000000 18 H 2.083845 1.097906 0.000000 19 H 2.083593 1.097117 1.864266 0.000000 20 C 4.844047 5.213403 6.218475 5.301249 0.000000 21 H 5.662887 6.025234 6.968987 6.217976 1.087596 22 C 4.477857 5.212934 6.218000 5.300813 1.461784 23 H 5.133676 6.024377 6.968080 6.217220 2.181326 21 22 23 21 H 0.000000 22 C 2.181327 0.000000 23 H 2.445862 1.087595 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277684 0.7678708 0.7306288 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3803535445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000370 0.000000 -0.000359 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584690760460E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122492 -0.000003229 0.000105607 2 6 0.000165623 0.000084066 -0.000061348 3 6 0.000165520 -0.000083867 -0.000058935 4 6 -0.000122470 0.000002743 0.000105300 5 1 -0.000016842 0.000007426 0.000020705 6 1 -0.000016811 -0.000007416 0.000020605 7 1 0.000010878 -0.000008469 -0.000001827 8 1 0.000010890 0.000008492 -0.000002218 9 6 0.000045832 0.000028915 -0.000134649 10 1 -0.000021532 -0.000009251 -0.000053432 11 1 0.000051950 -0.000006461 -0.000014646 12 6 0.000045724 -0.000027771 -0.000134281 13 1 -0.000021073 0.000008936 -0.000052289 14 1 0.000050773 0.000006215 -0.000014616 15 8 -0.000199465 -0.000022690 -0.000010543 16 8 -0.000199619 0.000022508 -0.000009891 17 6 -0.000193294 0.000000032 -0.000058843 18 1 0.000014467 -0.000000023 -0.000004893 19 1 -0.000028170 0.000000014 -0.000030309 20 6 0.000193307 0.000058882 0.000140468 21 1 -0.000002895 -0.000012707 0.000055159 22 6 0.000192304 -0.000058724 0.000140377 23 1 -0.000002605 0.000012378 0.000054498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199619 RMS 0.000079439 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 27 Maximum DWI gradient std dev = 0.118051282 at pt 284 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 = 0.51550 NET REACTION COORDINATE UP TO THIS POINT = 12.36109 # 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 -1.152868 -0.672693 -1.186325 2 6 0 1.743868 -1.420460 0.348767 3 6 0 1.744941 1.420596 0.347774 4 6 0 -1.152734 0.671728 -1.186854 5 1 0 -0.622747 -1.449727 -1.693245 6 1 0 -0.622464 1.448261 -1.694385 7 1 0 1.742985 2.509467 0.367646 8 1 0 1.740861 -2.509318 0.369240 9 6 0 0.940687 0.772113 1.434154 10 1 0 1.308443 1.139509 2.414870 11 1 0 -0.108778 1.135667 1.349622 12 6 0 0.940791 -0.770606 1.435199 13 1 0 1.309849 -1.136649 2.415940 14 1 0 -0.108722 -1.134375 1.352466 15 8 0 -2.080273 1.166097 -0.253227 16 8 0 -2.080523 -1.166149 -0.252341 17 6 0 -2.715942 0.000270 0.347734 18 1 0 -3.777490 0.000276 0.067623 19 1 0 -2.497062 0.000655 1.422789 20 6 0 2.416398 0.730385 -0.586284 21 1 0 2.992081 1.221932 -1.367230 22 6 0 2.415679 -0.731411 -0.585894 23 1 0 2.990596 -1.223940 -1.366783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.362550 0.000000 3 C 3.890066 2.841057 0.000000 4 C 1.344421 3.889175 3.363392 0.000000 5 H 1.068541 3.125946 4.243873 2.244524 0.000000 6 H 2.244526 4.243060 3.126626 1.068540 2.897987 7 H 4.574597 3.929972 1.089054 3.765494 5.051651 8 H 3.763860 1.089054 3.929975 4.573114 3.311075 9 C 3.652033 2.574984 1.499192 3.355916 4.142647 10 H 4.723424 3.318406 2.131297 4.387326 5.225921 11 H 3.285014 3.311766 2.126301 2.781869 4.025850 12 C 3.356394 1.499192 2.574978 3.652168 3.562726 13 H 4.388228 2.131226 3.317547 4.723840 4.551741 14 H 2.783675 2.126346 3.312604 3.286352 3.104839 15 O 2.260951 4.655827 3.880494 1.405841 3.322735 16 O 1.405833 3.879688 4.656777 2.260951 2.069235 17 C 2.291160 4.680639 4.681538 2.291164 3.263365 18 H 2.985618 5.708146 5.709032 2.985617 3.893016 19 H 3.011267 4.599846 4.600704 3.011278 3.914887 20 C 3.881796 2.439826 1.341533 3.619784 3.900597 21 H 4.561024 3.388941 2.129804 4.185063 4.506776 22 C 3.619185 1.341533 2.439828 3.881175 3.312739 23 H 4.183866 2.129804 3.388943 4.559947 3.635080 6 7 8 9 10 6 H 0.000000 7 H 3.312625 0.000000 8 H 5.050374 5.018785 0.000000 9 C 3.562075 2.190781 3.541484 0.000000 10 H 4.550793 2.501347 4.205416 1.109968 0.000000 11 H 3.102833 2.506118 4.203359 1.113864 1.772930 12 C 4.142636 3.541477 2.190776 1.542719 2.177949 13 H 5.225932 4.204436 2.501793 2.177971 2.276159 14 H 4.027063 4.204316 2.505625 2.177757 2.882292 15 O 2.069241 4.099686 5.338277 3.482625 4.313102 16 O 3.322735 5.339828 4.097980 3.965960 4.890314 17 C 3.263369 5.116493 5.114839 3.891912 4.665468 18 H 3.893010 6.071384 6.069698 4.972357 5.716130 19 H 3.914902 5.038399 5.036856 3.523265 4.094274 20 C 3.313295 2.128050 3.444568 2.502326 3.225193 21 H 3.636371 2.495552 4.301524 3.501187 4.140738 22 C 3.900004 3.444567 2.128055 2.918353 3.705523 23 H 4.505795 4.301523 2.495559 4.003949 4.766176 11 12 13 14 15 11 H 0.000000 12 C 2.177796 0.000000 13 H 2.883220 1.109975 0.000000 14 H 2.270044 1.113845 1.772943 0.000000 15 O 2.541032 3.965908 4.890810 3.428911 0.000000 16 O 3.428182 3.483186 4.314536 2.542522 2.332247 17 C 3.014998 3.892110 4.666589 3.015709 1.457526 18 H 4.048714 4.972595 5.717361 4.049458 2.083898 19 H 2.645280 3.523327 4.095410 2.645261 2.083507 20 C 3.207569 2.918353 3.704539 3.689486 4.529991 21 H 4.123597 4.003949 4.764996 4.750148 5.193543 22 C 3.688507 2.502329 3.224606 3.208149 4.891297 23 H 4.748971 3.501188 4.140232 4.124089 5.715417 16 17 18 19 20 16 O 0.000000 17 C 1.457526 0.000000 18 H 2.083896 1.097883 0.000000 19 H 2.083507 1.097111 1.864396 0.000000 20 C 4.891898 5.267483 6.270958 5.358262 0.000000 21 H 5.716400 6.084002 7.026973 6.277453 1.087615 22 C 4.529470 5.266930 6.270391 5.357776 1.461796 23 H 5.192454 6.082996 7.025897 6.276603 2.181345 21 22 23 21 H 0.000000 22 C 2.181347 0.000000 23 H 2.445873 1.087613 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407147 0.7571739 0.7189454 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7862006970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000391 0.000000 -0.000341 Rot= 1.000000 0.000000 0.000188 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585503678182E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105701 -0.000002866 0.000069754 2 6 0.000138437 0.000083293 -0.000055115 3 6 0.000138046 -0.000082975 -0.000052211 4 6 -0.000105700 0.000002289 0.000069374 5 1 -0.000014160 0.000005283 0.000013772 6 1 -0.000014113 -0.000005262 0.000013640 7 1 0.000008619 -0.000008367 -0.000001413 8 1 0.000008682 0.000008427 -0.000001885 9 6 0.000047171 0.000027769 -0.000107220 10 1 -0.000018155 -0.000008856 -0.000050537 11 1 0.000050273 -0.000006087 -0.000010406 12 6 0.000046931 -0.000026464 -0.000106861 13 1 -0.000017699 0.000008520 -0.000049286 14 1 0.000049003 0.000005860 -0.000010393 15 8 -0.000155013 -0.000016738 -0.000010322 16 8 -0.000155221 0.000016553 -0.000009429 17 6 -0.000142940 0.000000042 -0.000040285 18 1 0.000010422 -0.000000033 -0.000002401 19 1 -0.000020383 0.000000018 -0.000022074 20 6 0.000135860 0.000058396 0.000129795 21 1 -0.000009706 -0.000012524 0.000052188 22 6 0.000134675 -0.000058371 0.000129890 23 1 -0.000009328 0.000012094 0.000051424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155221 RMS 0.000064348 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 13 Maximum DWI gradient std dev = 0.143190275 at pt 376 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 = 0.51542 NET REACTION COORDINATE UP TO THIS POINT = 12.87651 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.87651 2 -0.05304 -12.36109 3 -0.05293 -11.84559 4 -0.05281 -11.33009 5 -0.05266 -10.81470 6 -0.05248 -10.29954 7 -0.05227 -9.78462 8 -0.05202 -9.26987 9 -0.05171 -8.75514 10 -0.05132 -8.24030 11 -0.05083 -7.72532 12 -0.05020 -7.21027 13 -0.04941 -6.69521 14 -0.04839 -6.18018 15 -0.04710 -5.66514 16 -0.04547 -5.15007 17 -0.04342 -4.63492 18 -0.04085 -4.11970 19 -0.03767 -3.60442 20 -0.03378 -3.08910 21 -0.02908 -2.57378 22 -0.02352 -2.05853 23 -0.01712 -1.54342 24 -0.01013 -1.02858 25 -0.00346 -0.51389 26 0.00000 0.00000 27 -0.00518 0.51540 28 -0.01912 1.03049 29 -0.03697 1.54560 30 -0.05578 2.06082 31 -0.07375 2.57609 32 -0.08931 3.09131 33 -0.10074 3.60599 34 -0.10657 4.11329 35 -0.10807 4.59142 36 -0.10824 5.00189 -------------------------------------------------------------------------- Total number of points: 35 Total number of gradient calculations: 49 Total number of Hessian calculations: 36 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152868 -0.672693 -1.186325 2 6 0 1.743868 -1.420460 0.348767 3 6 0 1.744941 1.420596 0.347774 4 6 0 -1.152734 0.671728 -1.186854 5 1 0 -0.622747 -1.449727 -1.693245 6 1 0 -0.622464 1.448261 -1.694385 7 1 0 1.742985 2.509467 0.367646 8 1 0 1.740861 -2.509318 0.369240 9 6 0 0.940687 0.772113 1.434154 10 1 0 1.308443 1.139509 2.414870 11 1 0 -0.108778 1.135667 1.349622 12 6 0 0.940791 -0.770606 1.435199 13 1 0 1.309849 -1.136649 2.415940 14 1 0 -0.108722 -1.134375 1.352466 15 8 0 -2.080273 1.166097 -0.253227 16 8 0 -2.080523 -1.166149 -0.252341 17 6 0 -2.715942 0.000270 0.347734 18 1 0 -3.777490 0.000276 0.067623 19 1 0 -2.497062 0.000655 1.422789 20 6 0 2.416398 0.730385 -0.586284 21 1 0 2.992081 1.221932 -1.367230 22 6 0 2.415679 -0.731411 -0.585894 23 1 0 2.990596 -1.223940 -1.366783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.362550 0.000000 3 C 3.890066 2.841057 0.000000 4 C 1.344421 3.889175 3.363392 0.000000 5 H 1.068541 3.125946 4.243873 2.244524 0.000000 6 H 2.244526 4.243060 3.126626 1.068540 2.897987 7 H 4.574597 3.929972 1.089054 3.765494 5.051651 8 H 3.763860 1.089054 3.929975 4.573114 3.311075 9 C 3.652033 2.574984 1.499192 3.355916 4.142647 10 H 4.723424 3.318406 2.131297 4.387326 5.225921 11 H 3.285014 3.311766 2.126301 2.781869 4.025850 12 C 3.356394 1.499192 2.574978 3.652168 3.562726 13 H 4.388228 2.131226 3.317547 4.723840 4.551741 14 H 2.783675 2.126346 3.312604 3.286352 3.104839 15 O 2.260951 4.655827 3.880494 1.405841 3.322735 16 O 1.405833 3.879688 4.656777 2.260951 2.069235 17 C 2.291160 4.680639 4.681538 2.291164 3.263365 18 H 2.985618 5.708146 5.709032 2.985617 3.893016 19 H 3.011267 4.599846 4.600704 3.011278 3.914887 20 C 3.881796 2.439826 1.341533 3.619784 3.900597 21 H 4.561024 3.388941 2.129804 4.185063 4.506776 22 C 3.619185 1.341533 2.439828 3.881175 3.312739 23 H 4.183866 2.129804 3.388943 4.559947 3.635080 6 7 8 9 10 6 H 0.000000 7 H 3.312625 0.000000 8 H 5.050374 5.018785 0.000000 9 C 3.562075 2.190781 3.541484 0.000000 10 H 4.550793 2.501347 4.205416 1.109968 0.000000 11 H 3.102833 2.506118 4.203359 1.113864 1.772930 12 C 4.142636 3.541477 2.190776 1.542719 2.177949 13 H 5.225932 4.204436 2.501793 2.177971 2.276159 14 H 4.027063 4.204316 2.505625 2.177757 2.882292 15 O 2.069241 4.099686 5.338277 3.482625 4.313102 16 O 3.322735 5.339828 4.097980 3.965960 4.890314 17 C 3.263369 5.116493 5.114839 3.891912 4.665468 18 H 3.893010 6.071384 6.069698 4.972357 5.716130 19 H 3.914902 5.038399 5.036856 3.523265 4.094274 20 C 3.313295 2.128050 3.444568 2.502326 3.225193 21 H 3.636371 2.495552 4.301524 3.501187 4.140738 22 C 3.900004 3.444567 2.128055 2.918353 3.705523 23 H 4.505795 4.301523 2.495559 4.003949 4.766176 11 12 13 14 15 11 H 0.000000 12 C 2.177796 0.000000 13 H 2.883220 1.109975 0.000000 14 H 2.270044 1.113845 1.772943 0.000000 15 O 2.541032 3.965908 4.890810 3.428911 0.000000 16 O 3.428182 3.483186 4.314536 2.542522 2.332247 17 C 3.014998 3.892110 4.666589 3.015709 1.457526 18 H 4.048714 4.972595 5.717361 4.049458 2.083898 19 H 2.645280 3.523327 4.095410 2.645261 2.083507 20 C 3.207569 2.918353 3.704539 3.689486 4.529991 21 H 4.123597 4.003949 4.764996 4.750148 5.193543 22 C 3.688507 2.502329 3.224606 3.208149 4.891297 23 H 4.748971 3.501188 4.140232 4.124089 5.715417 16 17 18 19 20 16 O 0.000000 17 C 1.457526 0.000000 18 H 2.083896 1.097883 0.000000 19 H 2.083507 1.097111 1.864396 0.000000 20 C 4.891898 5.267483 6.270958 5.358262 0.000000 21 H 5.716400 6.084002 7.026973 6.277453 1.087615 22 C 4.529470 5.266930 6.270391 5.357776 1.461796 23 H 5.192454 6.082996 7.025897 6.276603 2.181345 21 22 23 21 H 0.000000 22 C 2.181347 0.000000 23 H 2.445873 1.087613 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407147 0.7571739 0.7189454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18178 -1.07134 -1.07107 -0.97908 -0.95267 Alpha occ. eigenvalues -- -0.94963 -0.88647 -0.81331 -0.79709 -0.76061 Alpha occ. eigenvalues -- -0.65984 -0.63993 -0.63049 -0.58808 -0.58302 Alpha occ. eigenvalues -- -0.57708 -0.56701 -0.53414 -0.51165 -0.50745 Alpha occ. eigenvalues -- -0.49514 -0.48329 -0.47042 -0.46681 -0.45153 Alpha occ. eigenvalues -- -0.42717 -0.41683 -0.41449 -0.32215 -0.32207 Alpha virt. eigenvalues -- 0.02110 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15405 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17294 0.17998 0.18276 0.20014 Alpha virt. eigenvalues -- 0.20447 0.20603 0.21050 0.21680 0.22088 Alpha virt. eigenvalues -- 0.22225 0.22972 0.23258 0.23806 0.24083 Alpha virt. eigenvalues -- 0.24223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.017747 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120617 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120614 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.017784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808439 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808435 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867358 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867356 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.261041 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862483 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851363 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862469 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851413 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.403022 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.403010 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.801855 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867997 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870985 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.177698 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859806 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.177700 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859808 Mulliken charges: 1 1 C -0.017747 2 C -0.120617 3 C -0.120614 4 C -0.017784 5 H 0.191561 6 H 0.191565 7 H 0.132642 8 H 0.132644 9 C -0.261041 10 H 0.137517 11 H 0.148637 12 C -0.261001 13 H 0.137531 14 H 0.148587 15 O -0.403022 16 O -0.403010 17 C 0.198145 18 H 0.132003 19 H 0.129015 20 C -0.177698 21 H 0.140194 22 C -0.177700 23 H 0.140192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173814 2 C 0.012027 3 C 0.012029 4 C 0.173781 9 C 0.025113 12 C 0.025117 15 O -0.403022 16 O -0.403010 17 C 0.459162 20 C -0.037504 22 C -0.037508 APT charges: 1 1 C -0.017747 2 C -0.120617 3 C -0.120614 4 C -0.017784 5 H 0.191561 6 H 0.191565 7 H 0.132642 8 H 0.132644 9 C -0.261041 10 H 0.137517 11 H 0.148637 12 C -0.261001 13 H 0.137531 14 H 0.148587 15 O -0.403022 16 O -0.403010 17 C 0.198145 18 H 0.132003 19 H 0.129015 20 C -0.177698 21 H 0.140194 22 C -0.177700 23 H 0.140192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.173814 2 C 0.012027 3 C 0.012029 4 C 0.173781 9 C 0.025113 12 C 0.025117 15 O -0.403022 16 O -0.403010 17 C 0.459162 20 C -0.037504 22 C -0.037508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= 0.0002 Z= 0.3675 Tot= 0.4611 N-N= 3.617862006970D+02 E-N=-6.474819792994D+02 KE=-3.714422906702D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.012 -0.002 77.622 -24.846 -0.004 50.937 This type of calculation cannot be archived. THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 6 minutes 4.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 15 17:19:07 2017.