Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039033/Gau-109734.inp" -scrdir="/home/scan-user-1/run/10039033/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 109735. 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 19-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.364289.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=1,42=200,44=3,71=1,131=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=1,42=200,44=3,71=1,131=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 -2.36127 0.00006 0.3591 C -0.62822 -0.70047 -0.99625 C -0.62812 0.70037 -0.99631 H -2.21823 0.00004 1.44731 H -0.36787 -1.41673 -1.75216 H -0.36814 1.41647 -1.75251 H -3.40324 0.00012 0.01225 O -1.69722 1.16502 -0.19879 O -1.69738 -1.16501 -0.19881 C 1.09408 -1.35488 0.10139 C 0.70269 -0.77016 1.43451 C 0.70331 0.77083 1.4343 C 1.09414 1.35474 0.10063 C 2.02351 0.70289 -0.70262 C 2.0235 -0.70346 -0.7022 H 0.93456 -2.42872 0.00871 H -0.28901 -1.15959 1.74089 H -0.28779 1.16111 1.74147 H 0.93483 2.42858 0.00742 H 2.61827 1.2477 -1.42884 H 2.61828 -1.24878 -1.42804 H 1.42082 -1.14209 2.195 H 1.42252 1.14239 2.19395 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 = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -2.361265 0.000058 0.359098 2 6 0 -0.628218 -0.700473 -0.996246 3 6 0 -0.628116 0.700366 -0.996306 4 1 0 -2.218230 0.000039 1.447307 5 1 0 -0.367869 -1.416729 -1.752158 6 1 0 -0.368136 1.416473 -1.752508 7 1 0 -3.403242 0.000123 0.012249 8 8 0 -1.697221 1.165016 -0.198794 9 8 0 -1.697383 -1.165010 -0.198807 10 6 0 1.094085 -1.354884 0.101389 11 6 0 0.702693 -0.770161 1.434507 12 6 0 0.703308 0.770828 1.434300 13 6 0 1.094140 1.354743 0.100629 14 6 0 2.023513 0.702886 -0.702616 15 6 0 2.023497 -0.703456 -0.702196 16 1 0 0.934560 -2.428722 0.008705 17 1 0 -0.289005 -1.159594 1.740889 18 1 0 -0.287791 1.161109 1.741465 19 1 0 0.934833 2.428579 0.007421 20 1 0 2.618274 1.247699 -1.428843 21 1 0 2.618278 -1.248778 -1.428036 22 1 0 1.420821 -1.142085 2.194998 23 1 0 1.422516 1.142394 2.193952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308929 0.000000 3 C 2.308973 1.400839 0.000000 4 H 1.097569 2.998301 2.998360 0.000000 5 H 3.230838 1.073409 2.262992 3.958237 0.000000 6 H 3.230739 2.262970 1.073425 3.958276 2.833202 7 H 1.098190 3.034577 3.034608 1.861087 3.786039 8 O 1.452352 2.293196 1.412413 2.082851 3.293254 9 O 1.452371 1.412380 2.293243 2.082862 2.060065 10 C 3.720447 2.144617 2.897406 3.823446 2.361519 11 C 3.337301 2.772136 3.137253 3.020788 3.423301 12 C 3.337927 3.137713 2.772273 3.021534 4.010778 13 C 3.720457 2.897165 2.144211 3.823684 3.640240 14 C 4.565904 3.014517 2.667845 4.807135 3.363482 15 C 4.565897 2.667971 3.014676 4.807028 2.707362 16 H 4.109040 2.537528 3.639120 4.231848 2.412693 17 H 2.747435 2.796027 3.326663 2.269989 3.503386 18 H 2.749231 3.328129 2.797051 2.271829 4.342472 19 H 4.109216 3.638879 2.537124 4.232362 4.424878 20 H 5.435913 3.810804 3.320498 5.763737 4.015067 21 H 5.435926 3.320665 3.811119 5.763588 3.008378 22 H 4.356512 3.818065 4.216300 3.886667 4.342221 23 H 4.357593 4.216519 3.818144 3.888121 5.032531 6 7 8 9 10 6 H 0.000000 7 H 3.785800 0.000000 8 O 2.060030 2.076541 0.000000 9 O 3.293165 2.076544 2.330026 0.000000 10 C 3.640803 4.697865 3.772452 2.813976 0.000000 11 C 4.010624 4.413033 3.488864 2.929844 1.507412 12 C 3.423535 4.413612 2.930003 3.489674 2.539293 13 C 2.361393 4.697792 2.813778 3.772455 2.709627 14 C 2.707668 5.518567 3.783023 4.193796 2.396806 15 C 3.364099 5.518600 4.193846 3.783039 1.390652 16 H 4.425428 4.971501 4.459179 2.926970 1.089572 17 H 4.341222 3.745879 3.339050 2.397077 2.153842 18 H 3.504214 3.747547 2.398148 3.341023 3.306002 19 H 2.412351 4.971551 2.926914 4.459257 3.787979 20 H 3.008636 6.315999 4.488135 5.095002 3.382041 21 H 4.015908 6.316081 5.095191 4.488090 2.161843 22 H 5.032831 5.416698 4.557976 3.931161 2.129610 23 H 4.342361 5.417799 3.931730 4.558857 3.274612 11 12 13 14 15 11 C 0.000000 12 C 1.540989 0.000000 13 C 2.539228 1.507443 0.000000 14 C 2.912341 2.512761 1.390631 0.000000 15 C 2.512861 2.912220 2.396751 1.406342 0.000000 16 H 2.199431 3.510402 3.787944 3.390983 2.160488 17 H 1.108600 2.192079 3.305364 3.845424 3.394759 18 H 2.192051 1.108579 2.153966 3.394941 3.845794 19 H 3.510328 2.199483 1.089583 2.160415 3.390927 20 H 3.992491 3.477368 2.161881 1.085342 2.165359 21 H 3.477455 3.992353 3.382031 2.165403 1.085350 22 H 1.110127 2.180074 3.275248 3.487596 2.991546 23 H 2.180085 1.110132 2.129536 2.990731 3.486548 16 17 18 19 20 16 H 0.000000 17 H 2.471489 0.000000 18 H 4.169351 2.320703 0.000000 19 H 4.857301 4.168654 2.471477 0.000000 20 H 4.291562 4.928948 4.301577 2.508247 0.000000 21 H 2.508266 4.301434 4.929354 4.291559 2.496477 22 H 2.582975 1.769188 2.903403 4.215604 4.503020 23 H 4.215006 2.904087 1.769250 2.583220 3.816487 21 22 23 21 H 0.000000 22 H 3.817285 0.000000 23 H 4.501816 2.284480 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): 1.9000837 1.0978494 1.0232127 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 383.3682068118 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) = -0.543298302688E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-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=3.59D-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=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-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 -1.08390 -1.06195 -0.97187 -0.94750 Alpha occ. eigenvalues -- -0.94383 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50340 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15052 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993060 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876220 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823248 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823263 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 0.871847 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425877 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425826 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080848 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258261 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258244 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.080754 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201428 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.201314 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870170 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857447 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857460 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870181 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857859 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857871 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862208 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862202 Mulliken charges: 1 1 C 0.208685 2 C 0.006901 3 C 0.006940 4 H 0.123780 5 H 0.176752 6 H 0.176737 7 H 0.128153 8 O -0.425877 9 O -0.425826 10 C -0.080848 11 C -0.258261 12 C -0.258244 13 C -0.080754 14 C -0.201428 15 C -0.201314 16 H 0.129830 17 H 0.142553 18 H 0.142540 19 H 0.129819 20 H 0.142141 21 H 0.142129 22 H 0.137792 23 H 0.137798 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460618 2 C 0.183653 3 C 0.183677 8 O -0.425877 9 O -0.425826 10 C 0.048983 11 C 0.022083 12 C 0.022095 13 C 0.049065 14 C -0.059287 15 C -0.059185 APT charges: 1 1 C 0.208685 2 C 0.006901 3 C 0.006940 4 H 0.123780 5 H 0.176752 6 H 0.176737 7 H 0.128153 8 O -0.425877 9 O -0.425826 10 C -0.080848 11 C -0.258261 12 C -0.258244 13 C -0.080754 14 C -0.201428 15 C -0.201314 16 H 0.129830 17 H 0.142553 18 H 0.142540 19 H 0.129819 20 H 0.142141 21 H 0.142129 22 H 0.137792 23 H 0.137798 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460618 2 C 0.183653 3 C 0.183677 8 O -0.425877 9 O -0.425826 10 C 0.048983 11 C 0.022083 12 C 0.022095 13 C 0.049065 14 C -0.059287 15 C -0.059185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= -0.0001 Z= 0.2346 Tot= 0.2442 N-N= 3.833682068118D+02 E-N=-6.904700274507D+02 KE=-3.754918008318D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.520 0.005 83.838 -10.162 -0.009 46.265 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003734 0.000002534 0.000000581 2 6 0.000000623 -0.000032354 0.000001648 3 6 -0.000004482 0.000027427 0.000015261 4 1 -0.000000975 0.000000543 0.000000480 5 1 0.000000747 -0.000001379 -0.000008325 6 1 0.000007544 -0.000001271 -0.000007695 7 1 -0.000000245 -0.000000161 -0.000000658 8 8 -0.000000863 0.000007448 -0.000000691 9 8 0.000004909 0.000001030 -0.000003559 10 6 -0.000015364 0.000009297 -0.000006534 11 6 0.000005964 0.000005556 0.000021826 12 6 0.000003936 -0.000017772 -0.000006407 13 6 -0.000036140 0.000031144 0.000022514 14 6 0.000031710 -0.000051450 -0.000034606 15 6 0.000006412 0.000010106 -0.000004763 16 1 0.000005723 -0.000002744 0.000001881 17 1 0.000001845 -0.000000792 0.000004882 18 1 -0.000000669 0.000002255 -0.000005241 19 1 -0.000003118 0.000003244 0.000006620 20 1 -0.000000595 0.000006609 0.000000125 21 1 0.000000317 0.000000685 -0.000000351 22 1 0.000001567 -0.000000197 -0.000001400 23 1 -0.000005109 0.000000242 0.000004413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051450 RMS 0.000013024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340706 0.000062 0.377963 2 6 0 -0.594986 -0.707653 -0.966809 3 6 0 -0.594875 0.707555 -0.966869 4 1 0 -2.198347 0.000041 1.466335 5 1 0 -0.364289 -1.409973 -1.747356 6 1 0 -0.364565 1.409713 -1.747703 7 1 0 -3.382719 0.000127 0.031061 8 8 0 -1.677462 1.164672 -0.179943 9 8 0 -1.677624 -1.164659 -0.179958 10 6 0 1.096998 -1.351133 0.114362 11 6 0 0.722718 -0.770277 1.454809 12 6 0 0.723334 0.770952 1.454599 13 6 0 1.097044 1.350996 0.113601 14 6 0 2.045214 0.697196 -0.685800 15 6 0 2.045198 -0.697760 -0.685384 16 1 0 0.953676 -2.427835 0.026914 17 1 0 -0.268762 -1.159085 1.764094 18 1 0 -0.267544 1.160609 1.764666 19 1 0 0.953958 2.427700 0.025636 20 1 0 2.645700 1.250366 -1.401069 21 1 0 2.645697 -1.251431 -1.400267 22 1 0 1.442598 -1.142899 2.212286 23 1 0 1.444293 1.143215 2.211232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314478 0.000000 3 C 2.314529 1.415207 0.000000 4 H 1.097643 2.998631 2.998696 0.000000 5 H 3.226670 1.075048 2.268536 3.959763 0.000000 6 H 3.226562 2.268508 1.075068 3.959794 2.819686 7 H 1.098241 3.044365 3.044404 1.860846 3.776516 8 O 1.451712 2.301416 1.414286 2.082767 3.287858 9 O 1.451733 1.414247 2.301469 2.082777 2.059555 10 C 3.703110 2.108509 2.875707 3.809568 2.367449 11 C 3.337302 2.757626 3.128029 3.020952 3.441607 12 C 3.337927 3.128491 2.757753 3.021698 4.023913 13 C 3.703111 2.875462 2.108084 3.809799 3.636153 14 C 4.566604 3.003867 2.655028 4.808900 3.372353 15 C 4.566597 2.655159 3.004018 4.808794 2.727758 16 H 4.107416 2.518902 3.635420 4.231048 2.433333 17 H 2.749169 2.787121 3.323981 2.270580 3.521697 18 H 2.750966 3.325444 2.788133 2.272426 4.353338 19 H 4.107599 3.635190 2.518501 4.231568 4.428206 20 H 5.439895 3.811098 3.314287 5.766291 4.032041 21 H 5.439904 3.314454 3.811400 5.766139 3.034077 22 H 4.357120 3.801031 4.205057 3.888347 4.360612 23 H 4.358198 4.205272 3.801096 3.889801 5.045806 6 7 8 9 10 6 H 0.000000 7 H 3.776267 0.000000 8 O 2.059518 2.075714 0.000000 9 O 3.287756 2.075718 2.329332 0.000000 10 C 3.636719 4.679820 3.756797 2.796413 0.000000 11 C 4.023758 4.413072 3.489601 2.930809 1.508071 12 C 3.441843 4.413650 2.930967 3.490410 2.537540 13 C 2.367319 4.679737 2.796206 3.756791 2.702129 14 C 2.728068 5.519262 3.785861 4.193078 2.394791 15 C 3.372969 5.519296 4.193128 3.785876 1.401989 16 H 4.428747 4.969843 4.457778 2.926115 1.089713 17 H 4.352082 3.747519 3.341192 2.400887 2.150302 18 H 3.522528 3.749189 2.401955 3.343166 3.300656 19 H 2.433009 4.969900 2.926068 4.457862 3.782580 20 H 3.034344 6.321071 4.493131 5.100450 3.385677 21 H 4.032875 6.321148 5.100633 4.493083 2.168527 22 H 5.046106 5.417374 4.558775 3.931805 2.136373 23 H 4.360752 5.418472 3.932370 4.559653 3.277080 11 12 13 14 15 11 C 0.000000 12 C 1.541229 0.000000 13 C 2.537471 1.508107 0.000000 14 C 2.912847 2.516767 1.401971 0.000000 15 C 2.516870 2.912725 2.394738 1.394955 0.000000 16 H 2.199936 3.510495 3.782542 3.386034 2.166090 17 H 1.108991 2.192050 3.300008 3.847368 3.401055 18 H 2.192021 1.108970 2.150433 3.401233 3.847734 19 H 3.510422 2.199986 1.089726 2.166015 3.385978 20 H 3.992105 3.475655 2.168569 1.085446 2.160556 21 H 3.475747 3.991964 3.385668 2.160600 1.085454 22 H 1.109435 2.180426 3.277712 3.485398 2.992953 23 H 2.180435 1.109439 2.136307 2.992128 3.484344 16 17 18 19 20 16 H 0.000000 17 H 2.474242 0.000000 18 H 4.169903 2.319694 0.000000 19 H 4.855534 4.169209 2.474230 0.000000 20 H 4.293162 4.931308 4.303130 2.506709 0.000000 21 H 2.506733 4.302997 4.931705 4.293155 2.501798 22 H 2.581851 1.769151 2.903636 4.215375 4.497945 23 H 4.214777 2.904320 1.769212 2.582084 3.808356 21 22 23 21 H 0.000000 22 H 3.809169 0.000000 23 H 4.496735 2.286115 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): 1.9037851 1.1009918 1.0258888 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 383.5254344678 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= 0.036841 0.000006 0.036630 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) = -0.670107718491E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-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 0.000795140 0.000002886 -0.000465493 2 6 0.011889581 -0.007627483 0.008269220 3 6 0.011891293 0.007624114 0.008281921 4 1 0.000011670 0.000000463 -0.000027295 5 1 -0.001242690 0.000754676 -0.000867147 6 1 -0.001236259 -0.000758121 -0.000865816 7 1 0.000077288 -0.000000089 -0.000055178 8 8 0.000105270 -0.000423842 -0.000652162 9 8 0.000111117 0.000432818 -0.000656511 10 6 -0.015050652 0.002752951 -0.005199238 11 6 0.000566404 -0.000118661 0.000771100 12 6 0.000564542 0.000106988 0.000740577 13 6 -0.015078893 -0.002714715 -0.005170811 14 6 0.002478463 -0.005289791 -0.002802724 15 6 0.002453909 0.005247720 -0.002776478 16 1 0.000072667 0.000068365 -0.000028147 17 1 0.000061125 0.000038906 0.000227665 18 1 0.000058830 -0.000037250 0.000217329 19 1 0.000064471 -0.000067865 -0.000023045 20 1 0.000576261 0.000182545 0.000663796 21 1 0.000576767 -0.000174703 0.000662945 22 1 0.000130189 -0.000049392 -0.000124867 23 1 0.000123507 0.000049479 -0.000119638 ------------------------------------------------------------------- Cartesian Forces: Max 0.015078893 RMS 0.004088407 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 = 0.000015000 at pt 45 Maximum DWI gradient std dev = 0.024055221 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339806 0.000065 0.377423 2 6 0 -0.581667 -0.715884 -0.957316 3 6 0 -0.581551 0.715781 -0.957365 4 1 0 -2.198227 0.000046 1.465972 5 1 0 -0.380476 -1.402071 -1.761612 6 1 0 -0.380690 1.401777 -1.761935 7 1 0 -3.381782 0.000127 0.030295 8 8 0 -1.677436 1.164333 -0.180480 9 8 0 -1.677594 -1.164312 -0.180496 10 6 0 1.080162 -1.347970 0.108389 11 6 0 0.723401 -0.770414 1.455707 12 6 0 0.724005 0.771075 1.455470 13 6 0 1.080199 1.347856 0.107641 14 6 0 2.047898 0.691350 -0.688842 15 6 0 2.047876 -0.691936 -0.688414 16 1 0 0.954908 -2.427494 0.026745 17 1 0 -0.268129 -1.158483 1.767198 18 1 0 -0.266959 1.159998 1.767645 19 1 0 0.955124 2.427371 0.025506 20 1 0 2.653962 1.253216 -1.392418 21 1 0 2.653967 -1.254240 -1.391629 22 1 0 1.444311 -1.143591 2.210842 23 1 0 1.445899 1.143915 2.209838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320595 0.000000 3 C 2.320639 1.431664 0.000000 4 H 1.097718 2.999691 2.999746 0.000000 5 H 3.221867 1.076208 2.274322 3.960739 0.000000 6 H 3.221767 2.274266 1.076229 3.960767 2.803848 7 H 1.098277 3.054290 3.054329 1.860638 3.766288 8 O 1.451038 2.310714 1.416232 2.082689 3.281542 9 O 1.451059 1.416189 2.310753 2.082702 2.058876 10 C 3.685886 2.072905 2.855904 3.795789 2.373456 11 C 3.337600 2.743877 3.120031 3.021527 3.459578 12 C 3.338200 3.120475 2.743958 3.022256 4.036342 13 C 3.685885 2.855688 2.072479 3.796015 3.631773 14 C 4.568012 2.994494 2.643237 4.811517 3.380865 15 C 4.568000 2.643365 2.994643 4.811404 2.748261 16 H 4.107451 2.501809 3.634467 4.231617 2.456209 17 H 2.750555 2.777981 3.321798 2.271168 3.538991 18 H 2.752245 3.323159 2.778844 2.272947 4.362653 19 H 4.107581 3.634242 2.501389 4.232076 4.431957 20 H 5.444304 3.812606 3.308573 5.769278 4.049033 21 H 5.444317 3.308743 3.812892 5.769133 3.060488 22 H 4.357627 3.784805 4.195106 3.889835 4.379161 23 H 4.358634 4.195323 3.784841 3.891198 5.058666 6 7 8 9 10 6 H 0.000000 7 H 3.766067 0.000000 8 O 2.058866 2.074753 0.000000 9 O 3.281420 2.074755 2.328645 0.000000 10 C 3.632259 4.661803 3.741585 2.778921 0.000000 11 C 4.036168 4.413396 3.490612 2.932080 1.508680 12 C 3.459744 4.413952 2.932218 3.491387 2.536104 13 C 2.373272 4.661719 2.778712 3.741581 2.695825 14 C 2.748504 5.520540 3.789493 4.192992 2.393933 15 C 3.381422 5.520569 4.193052 3.789491 1.414830 16 H 4.432438 4.969933 4.457959 2.927224 1.089828 17 H 4.361465 3.748872 3.342914 2.404192 2.146030 18 H 3.539678 3.750441 2.405130 3.344781 3.295113 19 H 2.455847 4.969938 2.927125 4.458007 3.778320 20 H 3.060674 6.326496 4.498633 5.106424 3.390492 21 H 4.049777 6.326576 5.106606 4.498594 2.176166 22 H 5.058901 5.417938 4.559631 3.932584 2.143522 23 H 4.379257 5.418963 3.933097 4.560462 3.280144 11 12 13 14 15 11 C 0.000000 12 C 1.541489 0.000000 13 C 2.536070 1.508705 0.000000 14 C 2.913783 2.521333 1.414859 0.000000 15 C 2.521438 2.913636 2.393921 1.383286 0.000000 16 H 2.200328 3.510757 3.778294 3.381401 2.172139 17 H 1.109395 2.191963 3.294518 3.849415 3.407577 18 H 2.191942 1.109380 2.146098 3.407714 3.849720 19 H 3.510698 2.200348 1.089837 2.172146 3.381401 20 H 3.991737 3.473854 2.176205 1.085370 2.155593 21 H 3.473974 3.991569 3.390496 2.155586 1.085377 22 H 1.108693 2.180682 3.280753 3.484177 2.995659 23 H 2.180681 1.108698 2.143492 2.994922 3.483187 16 17 18 19 20 16 H 0.000000 17 H 2.476971 0.000000 18 H 4.170586 2.318482 0.000000 19 H 4.854865 4.169915 2.476846 0.000000 20 H 4.295164 4.933365 4.304238 2.505035 0.000000 21 H 2.505016 4.304184 4.933697 4.295184 2.507456 22 H 2.580349 1.769038 2.903686 4.215065 4.493487 23 H 4.214490 2.904283 1.769089 2.580586 3.801001 21 22 23 21 H 0.000000 22 H 3.801751 0.000000 23 H 4.492342 2.287507 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): 1.9066685 1.1037592 1.0281704 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 383.6443067495 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= -0.000088 0.000000 -0.000108 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) = -0.106445240443E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=8.48D-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=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-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 0.001707889 0.000002103 -0.001020007 2 6 0.023922675 -0.014299593 0.017003768 3 6 0.023933448 0.014298565 0.017006568 4 1 0.000019184 0.000000062 -0.000054929 5 1 -0.002388941 0.001394435 -0.001838317 6 1 -0.002387205 -0.001395811 -0.001836663 7 1 0.000152578 0.000000138 -0.000121882 8 8 0.000162692 -0.000850497 -0.001316401 9 8 0.000164258 0.000857629 -0.001318594 10 6 -0.029928437 0.005838279 -0.011172759 11 6 0.001113883 -0.000216206 0.001524329 12 6 0.001102685 0.000209788 0.001508308 13 6 -0.029936668 -0.005834108 -0.011167855 14 6 0.004412229 -0.008991135 -0.005148506 15 6 0.004413888 0.008984340 -0.005149929 16 1 0.000151610 0.000121344 -0.000049206 17 1 0.000107516 0.000107239 0.000500809 18 1 0.000104885 -0.000108353 0.000495331 19 1 0.000151247 -0.000120443 -0.000047660 20 1 0.001233340 0.000416800 0.001373315 21 1 0.001233052 -0.000415572 0.001372642 22 1 0.000279615 -0.000128193 -0.000271735 23 1 0.000274576 0.000129190 -0.000270628 ------------------------------------------------------------------- Cartesian Forces: Max 0.029936668 RMS 0.008113153 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 = 0.000015079 at pt 13 Maximum DWI gradient std dev = 0.011049875 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.51538 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338815 0.000066 0.376834 2 6 0 -0.568168 -0.723811 -0.947592 3 6 0 -0.568047 0.723708 -0.947639 4 1 0 -2.198115 0.000046 1.465593 5 1 0 -0.395962 -1.393271 -1.774511 6 1 0 -0.396168 1.392967 -1.774821 7 1 0 -3.380742 0.000128 0.029424 8 8 0 -1.677360 1.163967 -0.181035 9 8 0 -1.677518 -1.163943 -0.181053 10 6 0 1.063246 -1.344661 0.101984 11 6 0 0.724021 -0.770523 1.456536 12 6 0 0.724619 0.771181 1.456291 13 6 0 1.063279 1.344548 0.101240 14 6 0 2.050329 0.686451 -0.691694 15 6 0 2.050308 -0.687041 -0.691268 16 1 0 0.955831 -2.426887 0.026440 17 1 0 -0.267405 -1.157728 1.770673 18 1 0 -0.266248 1.159236 1.771089 19 1 0 0.956048 2.426770 0.025211 20 1 0 2.662543 1.256253 -1.383154 21 1 0 2.662545 -1.257270 -1.382367 22 1 0 1.446287 -1.144536 2.208861 23 1 0 1.447846 1.144867 2.207861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326648 0.000000 3 C 2.326694 1.447519 0.000000 4 H 1.097813 3.000693 3.000750 0.000000 5 H 3.216263 1.077788 2.279238 3.960727 0.000000 6 H 3.216158 2.279176 1.077812 3.960748 2.786238 7 H 1.098320 3.064183 3.064225 1.860427 3.755616 8 O 1.450312 2.319832 1.418480 2.082615 3.274234 9 O 1.450334 1.418434 2.319872 2.082627 2.057689 10 C 3.668495 2.036806 2.835662 3.782082 2.377580 11 C 3.337743 2.729792 3.111628 3.022042 3.475894 12 C 3.338334 3.112066 2.729857 3.022766 4.047052 13 C 3.668491 2.835450 2.036373 3.782306 3.625393 14 C 4.569186 2.985105 2.631119 4.813971 3.388521 15 C 4.569175 2.631249 2.985251 4.813859 2.767023 16 H 4.107015 2.484307 3.632807 4.231849 2.477728 17 H 2.752093 2.769062 3.319550 2.271818 3.555325 18 H 2.753753 3.320881 2.769883 2.273578 4.370743 19 H 4.107146 3.632594 2.483893 4.232309 4.433919 20 H 5.448774 3.814167 3.303027 5.772297 4.065414 21 H 5.448787 3.303198 3.814445 5.772152 3.086542 22 H 4.358145 3.768054 4.184659 3.891553 4.395794 23 H 4.359131 4.184872 3.768074 3.892892 5.069620 6 7 8 9 10 6 H 0.000000 7 H 3.755394 0.000000 8 O 2.057680 2.073722 0.000000 9 O 3.274102 2.073724 2.327910 0.000000 10 C 3.625865 4.643571 3.726156 2.761260 0.000000 11 C 4.046873 4.413573 3.491493 2.933235 1.509807 12 C 3.476041 4.414121 2.933364 3.492257 2.534877 13 C 2.377379 4.643484 2.761049 3.726149 2.689210 14 C 2.767250 5.521556 3.792685 4.193036 2.393674 15 C 3.389066 5.521585 4.193099 3.792683 1.426887 16 H 4.434381 4.969535 4.457688 2.927902 1.090164 17 H 4.369572 3.750393 3.344759 2.407840 2.142451 18 H 3.555979 3.751933 2.408744 3.346595 3.289828 19 H 2.477367 4.969543 2.927806 4.457738 3.773735 20 H 3.086714 6.332023 4.504261 5.112585 3.395312 21 H 4.066141 6.332102 5.112765 4.504222 2.183734 22 H 5.069841 5.418524 4.560479 3.933220 2.150744 23 H 4.395872 5.419527 3.933714 4.561294 3.283349 11 12 13 14 15 11 C 0.000000 12 C 1.541704 0.000000 13 C 2.534847 1.509836 0.000000 14 C 2.914920 2.525574 1.426921 0.000000 15 C 2.525682 2.914768 2.393669 1.373492 0.000000 16 H 2.200557 3.510780 3.773708 3.377354 2.177166 17 H 1.109746 2.191721 3.289242 3.851771 3.413868 18 H 2.191700 1.109731 2.142517 3.413994 3.852062 19 H 3.510727 2.200573 1.090175 2.177179 3.377360 20 H 3.991181 3.471785 2.183773 1.085171 2.151727 21 H 3.471911 3.991009 3.395321 2.151718 1.085179 22 H 1.107947 2.181087 3.283947 3.482902 2.997481 23 H 2.181084 1.107951 2.150725 2.996757 3.481924 16 17 18 19 20 16 H 0.000000 17 H 2.479802 0.000000 18 H 4.171039 2.316965 0.000000 19 H 4.853657 4.170384 2.479665 0.000000 20 H 4.297132 4.935436 4.305401 2.503142 0.000000 21 H 2.503121 4.305366 4.935749 4.297157 2.513524 22 H 2.578358 1.768876 2.903755 4.214604 4.488390 23 H 4.214036 2.904335 1.768925 2.578585 3.792530 21 22 23 21 H 0.000000 22 H 3.793272 0.000000 23 H 4.487259 2.289404 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): 1.9097542 1.1066615 1.0304800 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 383.7799230373 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= -0.000061 0.000000 -0.000071 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) = -0.168479742273E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.90D-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 0.002567087 0.000001955 -0.001516627 2 6 0.033043226 -0.018554426 0.023840564 3 6 0.033054819 0.018554188 0.023838835 4 1 0.000023909 -0.000000005 -0.000079533 5 1 -0.003060581 0.001983533 -0.002308239 6 1 -0.003059247 -0.001985069 -0.002305640 7 1 0.000223398 0.000000241 -0.000188219 8 8 0.000386761 -0.001215273 -0.001842538 9 8 0.000386723 0.001222141 -0.001844836 10 6 -0.040974898 0.008425704 -0.016351941 11 6 0.001369963 -0.000227282 0.001909703 12 6 0.001357301 0.000222214 0.001893791 13 6 -0.040983913 -0.008425399 -0.016346021 14 6 0.005336847 -0.010202946 -0.006525136 15 6 0.005340661 0.010198422 -0.006529371 16 1 0.000136252 0.000188599 -0.000090762 17 1 0.000164680 0.000170128 0.000775620 18 1 0.000162372 -0.000171214 0.000770606 19 1 0.000137280 -0.000188057 -0.000089187 20 1 0.001749354 0.000626692 0.001983320 21 1 0.001748726 -0.000625252 0.001982866 22 1 0.000447003 -0.000224495 -0.000488727 23 1 0.000442279 0.000225601 -0.000488529 ------------------------------------------------------------------- Cartesian Forces: Max 0.040983913 RMS 0.011085759 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 = 0.000017970 at pt 19 Maximum DWI gradient std dev = 0.006528450 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.77304 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337701 0.000067 0.376183 2 6 0 -0.554454 -0.731237 -0.937573 3 6 0 -0.554328 0.731134 -0.937623 4 1 0 -2.197995 0.000046 1.465183 5 1 0 -0.410314 -1.383671 -1.785710 6 1 0 -0.410513 1.383361 -1.786007 7 1 0 -3.379586 0.000129 0.028444 8 8 0 -1.677199 1.163580 -0.181614 9 8 0 -1.677357 -1.163554 -0.181632 10 6 0 1.046285 -1.341091 0.095025 11 6 0 0.724545 -0.770600 1.457267 12 6 0 0.725138 0.771256 1.457016 13 6 0 1.046314 1.340978 0.094283 14 6 0 2.052388 0.682551 -0.694281 15 6 0 2.052370 -0.683142 -0.693857 16 1 0 0.956190 -2.425947 0.025888 17 1 0 -0.266519 -1.156866 1.774723 18 1 0 -0.265373 1.158369 1.775116 19 1 0 0.956413 2.425832 0.024666 20 1 0 2.671344 1.259520 -1.373215 21 1 0 2.671343 -1.260529 -1.372430 22 1 0 1.448701 -1.145767 2.206094 23 1 0 1.450239 1.146102 2.205093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332538 0.000000 3 C 2.332587 1.462371 0.000000 4 H 1.097925 3.001540 3.001600 0.000000 5 H 3.209881 1.079714 2.283067 3.959644 0.000000 6 H 3.209770 2.282999 1.079740 3.959658 2.767032 7 H 1.098384 3.073998 3.074042 1.860209 3.744681 8 O 1.449539 2.328597 1.421055 2.082541 3.265978 9 O 1.449560 1.421005 2.328638 2.082553 2.055946 10 C 3.650906 2.000136 2.814683 3.768465 2.379214 11 C 3.337667 2.715262 3.102615 3.022449 3.490081 12 C 3.338251 3.103047 2.715316 3.023167 4.055642 13 C 3.650900 2.814474 1.999699 3.768687 3.616608 14 C 4.569964 2.975502 2.618501 4.816104 3.394907 15 C 4.569954 2.618633 2.975646 4.815994 2.783468 16 H 4.105846 2.466241 3.630039 4.231536 2.497110 17 H 2.753943 2.760546 3.317257 2.272633 3.570546 18 H 2.755581 3.318564 2.761336 2.274379 4.377495 19 H 4.105982 3.629836 2.465834 4.231999 4.433702 20 H 5.453178 3.815583 3.297559 5.775227 4.080837 21 H 5.453190 3.297729 3.815854 5.775081 3.111684 22 H 4.358710 3.750614 4.173468 3.893613 4.409879 23 H 4.359679 4.173673 3.750620 3.894935 5.078181 6 7 8 9 10 6 H 0.000000 7 H 3.744457 0.000000 8 O 2.055937 2.072647 0.000000 9 O 3.265837 2.072650 2.327134 0.000000 10 C 3.617068 4.625110 3.710427 2.743407 0.000000 11 C 4.055458 4.413553 3.492185 2.934201 1.511516 12 C 3.490212 4.414093 2.934322 3.492941 2.533804 13 C 2.378999 4.625019 2.743194 3.710416 2.682069 14 C 2.783682 5.522172 3.795265 4.193079 2.393820 15 C 3.395441 5.522203 4.193144 3.795264 1.437859 16 H 4.434149 4.968381 4.456736 2.927844 1.090784 17 H 4.376333 3.752241 3.346900 2.412018 2.139808 18 H 3.571175 3.753759 2.412897 3.348714 3.284882 19 H 2.496752 4.968394 2.927754 4.456791 3.768651 20 H 3.111845 6.337545 4.509872 5.118824 3.399959 21 H 4.081549 6.337623 5.119001 4.509833 2.191057 22 H 5.078389 5.419187 4.561302 3.933673 2.157939 23 H 4.409940 5.420172 3.934151 4.562107 3.286593 11 12 13 14 15 11 C 0.000000 12 C 1.541856 0.000000 13 C 2.533776 1.511548 0.000000 14 C 2.916158 2.529337 1.437897 0.000000 15 C 2.529447 2.916003 2.393820 1.365692 0.000000 16 H 2.200609 3.510502 3.768624 3.373878 2.181058 17 H 1.110039 2.191341 3.284300 3.854448 3.419875 18 H 2.191321 1.110025 2.139875 3.419992 3.854727 19 H 3.510453 2.200621 1.090796 2.181072 3.373887 20 H 3.990369 3.469341 2.191098 1.084874 2.149091 21 H 3.469473 3.990193 3.399972 2.149081 1.084881 22 H 1.107201 2.181660 3.287181 3.481287 2.998025 23 H 2.181655 1.107204 2.157927 2.997305 3.480317 16 17 18 19 20 16 H 0.000000 17 H 2.482742 0.000000 18 H 4.171251 2.315235 0.000000 19 H 4.851779 4.170609 2.482599 0.000000 20 H 4.299059 4.937557 4.306568 2.501069 0.000000 21 H 2.501048 4.306548 4.937856 4.299084 2.520049 22 H 2.575796 1.768667 2.903934 4.213940 4.482378 23 H 4.213378 2.904503 1.768715 2.576011 3.782625 21 22 23 21 H 0.000000 22 H 3.783367 0.000000 23 H 4.481255 2.291869 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): 1.9132223 1.1097800 1.0328878 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 383.9416920214 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 0.000000 0.000014 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) = -0.245848041204E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-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 0.003343754 0.000001728 -0.001936142 2 6 0.039078914 -0.020279455 0.028647571 3 6 0.039087965 0.020278517 0.028641923 4 1 0.000031158 -0.000000023 -0.000101402 5 1 -0.003256565 0.002449462 -0.002312919 6 1 -0.003255038 -0.002450760 -0.002309867 7 1 0.000287902 0.000000309 -0.000245536 8 8 0.000815036 -0.001492871 -0.002226867 9 8 0.000813574 0.001499703 -0.002229169 10 6 -0.047979118 0.010494309 -0.020509741 11 6 0.001319670 -0.000176049 0.001899902 12 6 0.001306186 0.000171698 0.001883345 13 6 -0.047986940 -0.010495485 -0.020500622 14 6 0.005236532 -0.009501820 -0.006918641 15 6 0.005241115 0.009498330 -0.006923132 16 1 0.000008106 0.000291198 -0.000165385 17 1 0.000234404 0.000215066 0.001038760 18 1 0.000232336 -0.000215943 0.001033832 19 1 0.000009781 -0.000290724 -0.000163669 20 1 0.002087495 0.000785564 0.002465023 21 1 0.002086867 -0.000783834 0.002464658 22 1 0.000630746 -0.000325850 -0.000765774 23 1 0.000626120 0.000326928 -0.000766150 ------------------------------------------------------------------- Cartesian Forces: Max 0.047986940 RMS 0.012981541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015273 at pt 45 Maximum DWI gradient std dev = 0.004538023 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03070 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336457 0.000067 0.375471 2 6 0 -0.540584 -0.738122 -0.927284 3 6 0 -0.540456 0.738019 -0.927336 4 1 0 -2.197849 0.000046 1.464736 5 1 0 -0.423194 -1.373444 -1.795013 6 1 0 -0.423387 1.373129 -1.795297 7 1 0 -3.378308 0.000130 0.027359 8 8 0 -1.676924 1.163175 -0.182212 9 8 0 -1.677082 -1.163146 -0.182231 10 6 0 1.029316 -1.337271 0.087556 11 6 0 0.724956 -0.770645 1.457864 12 6 0 0.725545 0.771300 1.457607 13 6 0 1.029343 1.337158 0.086818 14 6 0 2.054059 0.679517 -0.696597 15 6 0 2.054041 -0.680109 -0.696174 16 1 0 0.955823 -2.424641 0.025036 17 1 0 -0.265431 -1.155956 1.779369 18 1 0 -0.264293 1.157456 1.779742 19 1 0 0.956054 2.424527 0.023821 20 1 0 2.680253 1.262977 -1.362616 21 1 0 2.680249 -1.263980 -1.361832 22 1 0 1.451618 -1.147264 2.202432 23 1 0 1.453137 1.147603 2.201430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338216 0.000000 3 C 2.338268 1.476141 0.000000 4 H 1.098048 3.002196 3.002260 0.000000 5 H 3.202829 1.081835 2.285801 3.957504 0.000000 6 H 3.202714 2.285731 1.081863 3.957511 2.746573 7 H 1.098469 3.083672 3.083719 1.859982 3.733690 8 O 1.448728 2.336949 1.423912 2.082467 3.256900 9 O 1.448749 1.423860 2.336991 2.082478 2.053662 10 C 3.633153 1.963025 2.793030 3.754948 2.378057 11 C 3.337338 2.700293 3.092978 3.022715 3.501831 12 C 3.337915 3.093403 2.700337 3.023428 4.061904 13 C 3.633145 2.792823 1.962586 3.755169 3.605345 14 C 4.570297 2.965652 2.605412 4.817858 3.399698 15 C 4.570289 2.605544 2.965795 4.817750 2.797294 16 H 4.103794 2.447548 3.626056 4.230543 2.513818 17 H 2.756169 2.752501 3.314970 2.273670 3.584465 18 H 2.757788 3.316255 2.753265 2.275405 4.382873 19 H 4.103936 3.625862 2.447152 4.231011 4.431147 20 H 5.457405 3.816766 3.292114 5.777958 4.095005 21 H 5.457416 3.292283 3.817031 5.777811 3.135440 22 H 4.359320 3.732478 4.161502 3.896040 4.421045 23 H 4.360274 4.161698 3.732472 3.897346 5.084078 6 7 8 9 10 6 H 0.000000 7 H 3.733465 0.000000 8 O 2.053650 2.071545 0.000000 9 O 3.256752 2.071547 2.326321 0.000000 10 C 3.605794 4.606453 3.694420 2.725380 0.000000 11 C 4.061714 4.413300 3.492641 2.934921 1.513752 12 C 3.501946 4.413832 2.935035 3.493389 2.532862 13 C 2.377830 4.606361 2.725166 3.694408 2.674429 14 C 2.797494 5.522344 3.797203 4.193017 2.394249 15 C 3.400222 5.522376 4.193084 3.797202 1.447811 16 H 4.431579 4.966307 4.454967 2.926861 1.091642 17 H 4.381718 3.754474 3.349400 2.416751 2.138101 18 H 3.585071 3.755974 2.417608 3.351195 3.280333 19 H 2.513461 4.966327 2.926779 4.455027 3.763052 20 H 3.135590 6.342946 4.515341 5.125013 3.404392 21 H 4.095704 6.343023 5.125187 4.515304 2.198108 22 H 5.084276 5.419929 4.562064 3.933908 2.164981 23 H 4.421089 5.420898 3.934371 4.562858 3.289785 11 12 13 14 15 11 C 0.000000 12 C 1.541946 0.000000 13 C 2.532835 1.513787 0.000000 14 C 2.917394 2.532581 1.447850 0.000000 15 C 2.532695 2.917236 2.394253 1.359627 0.000000 16 H 2.200454 3.509890 3.763024 3.370856 2.183945 17 H 1.110269 2.190863 3.279754 3.857382 3.425594 18 H 2.190843 1.110254 2.138172 3.425702 3.857652 19 H 3.509845 2.200463 1.091656 2.183959 3.370866 20 H 3.989225 3.466452 2.198150 1.084494 2.147527 21 H 3.466589 3.989044 3.404408 2.147518 1.084501 22 H 1.106463 2.182392 3.290364 3.479143 2.997177 23 H 2.182387 1.106466 2.164974 2.996459 3.478179 16 17 18 19 20 16 H 0.000000 17 H 2.485700 0.000000 18 H 4.171222 2.313412 0.000000 19 H 4.849168 4.170591 2.485553 0.000000 20 H 4.300903 4.939672 4.307656 2.498853 0.000000 21 H 2.498837 4.307650 4.939956 4.300927 2.526957 22 H 2.572656 1.768421 2.904264 4.213031 4.475308 23 H 4.212474 2.904823 1.768468 2.572859 3.771147 21 22 23 21 H 0.000000 22 H 3.771889 0.000000 23 H 4.474190 2.294868 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): 1.9171347 1.1131366 1.0354142 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 384.1330995530 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= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 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) = -0.332530039179E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-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 0.004033437 0.000001475 -0.002275508 2 6 0.042720373 -0.020310986 0.031867551 3 6 0.042724965 0.020308514 0.031858064 4 1 0.000042210 -0.000000014 -0.000120285 5 1 -0.003110575 0.002770824 -0.002035536 6 1 -0.003108766 -0.002771801 -0.002032306 7 1 0.000345433 0.000000350 -0.000293081 8 8 0.001400758 -0.001690964 -0.002495033 9 8 0.001398100 0.001697800 -0.002497223 10 6 -0.052003677 0.012079287 -0.023672291 11 6 0.001074651 -0.000097269 0.001591218 12 6 0.001060583 0.000093320 0.001574094 13 6 -0.052008030 -0.012080763 -0.023659187 14 6 0.004499392 -0.007972308 -0.006683763 15 6 0.004504445 0.007969832 -0.006687836 16 1 -0.000195703 0.000405612 -0.000261886 17 1 0.000312318 0.000237077 0.001276842 18 1 0.000310461 -0.000237742 0.001271831 19 1 -0.000193686 -0.000405196 -0.000260039 20 1 0.002280711 0.000897442 0.002838786 21 1 0.002280180 -0.000895458 0.002838536 22 1 0.000818543 -0.000418170 -0.001071093 23 1 0.000813877 0.000419138 -0.001071856 ------------------------------------------------------------------- Cartesian Forces: Max 0.052008030 RMS 0.014098199 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 = 0.000010981 at pt 45 Maximum DWI gradient std dev = 0.003256540 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.28836 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335076 0.000068 0.374704 2 6 0 -0.526627 -0.744459 -0.916749 3 6 0 -0.526498 0.744354 -0.916805 4 1 0 -2.197663 0.000046 1.464249 5 1 0 -0.434364 -1.362780 -1.802379 6 1 0 -0.434550 1.362462 -1.802651 7 1 0 -3.376895 0.000132 0.026171 8 8 0 -1.676511 1.162753 -0.182830 9 8 0 -1.676670 -1.162723 -0.182849 10 6 0 1.012369 -1.333231 0.079641 11 6 0 0.725248 -0.770662 1.458294 12 6 0 0.725832 0.771316 1.458032 13 6 0 1.012396 1.333117 0.078908 14 6 0 2.055338 0.677196 -0.698643 15 6 0 2.055322 -0.677789 -0.698222 16 1 0 0.954625 -2.422970 0.023843 17 1 0 -0.264103 -1.155056 1.784601 18 1 0 -0.262971 1.156554 1.784955 19 1 0 0.954863 2.422858 0.022635 20 1 0 2.689177 1.266588 -1.351355 21 1 0 2.689172 -1.267583 -1.350572 22 1 0 1.455078 -1.148998 2.197808 23 1 0 1.456579 1.149341 2.196801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343642 0.000000 3 C 2.343696 1.488812 0.000000 4 H 1.098176 3.002632 3.002699 0.000000 5 H 3.195269 1.084054 2.287519 3.954411 0.000000 6 H 3.195151 2.287447 1.084083 3.954412 2.725242 7 H 1.098572 3.093144 3.093191 1.859746 3.722850 8 O 1.447891 2.344851 1.426992 2.082392 3.247181 9 O 1.447911 1.426939 2.344894 2.082402 2.050908 10 C 3.615264 1.925605 2.770808 3.741533 2.374007 11 C 3.336732 2.684904 3.082732 3.022819 3.511025 12 C 3.337302 3.083150 2.684941 3.023527 4.065796 13 C 3.615257 2.770603 1.925170 3.741754 3.591687 14 C 4.570154 2.955539 2.591907 4.819195 3.402697 15 C 4.570148 2.592038 2.955683 4.819089 2.808365 16 H 4.100774 2.428213 3.620840 4.228793 2.527524 17 H 2.758814 2.744960 3.312734 2.274981 3.597021 18 H 2.760415 3.313996 2.745699 2.276707 4.386956 19 H 4.100923 3.620656 2.427830 4.229266 4.426249 20 H 5.461362 3.817668 3.286660 5.780394 4.107738 21 H 5.461372 3.286826 3.817928 5.780246 3.157478 22 H 4.359969 3.713660 4.148764 3.898836 4.429129 23 H 4.360908 4.148949 3.713644 3.900127 5.087225 6 7 8 9 10 6 H 0.000000 7 H 3.722624 0.000000 8 O 2.050895 2.070429 0.000000 9 O 3.247027 2.070431 2.325476 0.000000 10 C 3.592124 4.587631 3.678166 2.707195 0.000000 11 C 4.065601 4.412786 3.492826 2.935349 1.516445 12 C 3.511124 4.413311 2.935456 3.493568 2.532031 13 C 2.373768 4.587538 2.706982 3.678153 2.666348 14 C 2.808552 5.522040 3.798490 4.192759 2.394854 15 C 3.403212 5.522074 4.192828 3.798491 1.456855 16 H 4.426667 4.963214 4.452302 2.924834 1.092693 17 H 4.385810 3.757128 3.352301 2.422038 2.137292 18 H 3.597604 3.758611 2.422873 3.354080 3.276220 19 H 2.527168 4.963239 2.924759 4.452369 3.756961 20 H 3.157615 6.348127 4.520560 5.131041 3.408591 21 H 4.108424 6.348204 5.131212 4.520525 2.204878 22 H 5.087415 5.420744 4.562727 3.933899 2.171765 23 H 4.429154 5.421696 3.934346 4.563511 3.292849 11 12 13 14 15 11 C 0.000000 12 C 1.541978 0.000000 13 C 2.532004 1.516484 0.000000 14 C 2.918529 2.535289 1.456896 0.000000 15 C 2.535406 2.918369 2.394863 1.354985 0.000000 16 H 2.200088 3.508946 3.756934 3.368172 2.185994 17 H 1.110428 2.190326 3.275644 3.860499 3.431024 18 H 2.190308 1.110414 2.137366 3.431122 3.860760 19 H 3.508904 2.200093 1.092709 2.186006 3.368183 20 H 3.987673 3.463044 2.204920 1.084052 2.146848 21 H 3.463186 3.987489 3.408611 2.146840 1.084058 22 H 1.105744 2.183271 3.293418 3.476310 2.994882 23 H 2.183266 1.105746 2.171761 2.994167 3.475350 16 17 18 19 20 16 H 0.000000 17 H 2.488608 0.000000 18 H 4.170977 2.311611 0.000000 19 H 4.845828 4.170356 2.488457 0.000000 20 H 4.302636 4.941704 4.308564 2.496528 0.000000 21 H 2.496515 4.308573 4.941975 4.302659 2.534171 22 H 2.568965 1.768151 2.904774 4.211858 4.467059 23 H 4.211307 2.905323 1.768197 2.569156 3.757986 21 22 23 21 H 0.000000 22 H 3.758730 0.000000 23 H 4.465945 2.298340 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): 1.9215243 1.1167423 1.0380716 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 384.3560745735 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= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 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) = -0.424365817182E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-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 0.004635859 0.000001229 -0.002536736 2 6 0.044563827 -0.019379039 0.033873152 3 6 0.044562837 0.019374445 0.033859797 4 1 0.000056872 0.000000010 -0.000136136 5 1 -0.002750750 0.002958037 -0.001623530 6 1 -0.002748751 -0.002958714 -0.001620403 7 1 0.000396591 0.000000365 -0.000332208 8 8 0.002092399 -0.001823289 -0.002672503 9 8 0.002088859 0.001830096 -0.002674500 10 6 -0.053954373 0.013192035 -0.025889593 11 6 0.000735456 -0.000014019 0.001079795 12 6 0.000720990 0.000010263 0.001062367 13 6 -0.053953470 -0.013192846 -0.025871995 14 6 0.003453675 -0.006323254 -0.006116863 15 6 0.003458887 0.006321788 -0.006120342 16 1 -0.000436237 0.000513028 -0.000367385 17 1 0.000394540 0.000236189 0.001479434 18 1 0.000392857 -0.000236675 0.001474249 19 1 -0.000434042 -0.000512638 -0.000365424 20 1 0.002365605 0.000969771 0.003128163 21 1 0.002365208 -0.000967583 0.003128049 22 1 0.000998978 -0.000492689 -0.001378201 23 1 0.000994182 0.000493488 -0.001379186 ------------------------------------------------------------------- Cartesian Forces: Max 0.053954373 RMS 0.014669840 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 = 0.000007960 at pt 45 Maximum DWI gradient std dev = 0.002424714 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54602 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333553 0.000068 0.373884 2 6 0 -0.512650 -0.750266 -0.905999 3 6 0 -0.512522 0.750160 -0.906059 4 1 0 -2.197420 0.000046 1.463721 5 1 0 -0.443702 -1.351851 -1.807893 6 1 0 -0.443880 1.351531 -1.808155 7 1 0 -3.375337 0.000133 0.024879 8 8 0 -1.675939 1.162318 -0.183466 9 8 0 -1.676098 -1.162286 -0.183486 10 6 0 0.995463 -1.329008 0.071358 11 6 0 0.725422 -0.770653 1.458534 12 6 0 0.726001 0.771306 1.458266 13 6 0 0.995491 1.328894 0.070631 14 6 0 2.056236 0.675431 -0.700435 15 6 0 2.056222 -0.676024 -0.700015 16 1 0 0.952545 -2.420962 0.022285 17 1 0 -0.262502 -1.154219 1.790391 18 1 0 -0.261376 1.155716 1.790726 19 1 0 0.952792 2.420852 0.021085 20 1 0 2.698049 1.270321 -1.339415 21 1 0 2.698043 -1.271307 -1.338632 22 1 0 1.459102 -1.150930 2.192183 23 1 0 1.460585 1.151275 2.191173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348785 0.000000 3 C 2.348839 1.500426 0.000000 4 H 1.098306 3.002830 3.002900 0.000000 5 H 3.187378 1.086311 2.288338 3.950520 0.000000 6 H 3.187257 2.288267 1.086340 3.950516 2.703383 7 H 1.098690 3.102356 3.102402 1.859504 3.712332 8 O 1.447038 2.352291 1.430228 2.082317 3.237007 9 O 1.447057 1.430175 2.352333 2.082326 2.047788 10 C 3.597265 1.888008 2.748145 3.728212 2.367130 11 C 3.335836 2.669129 3.071918 3.022748 3.517696 12 C 3.336399 3.072326 2.669161 3.023451 4.067407 13 C 3.597260 2.747945 1.887581 3.728434 3.575825 14 C 4.569521 2.945173 2.578058 4.820094 3.403825 15 C 4.569517 2.578186 2.945319 4.819989 2.816692 16 H 4.096761 2.408263 3.614452 4.226263 2.538121 17 H 2.761906 2.737932 3.310591 2.276609 3.608261 18 H 2.763490 3.311832 2.738649 2.278326 4.389897 19 H 4.096917 3.614276 2.407895 4.226740 4.419123 20 H 5.464975 3.818273 3.281179 5.782455 4.118963 21 H 5.464985 3.281341 3.818530 5.782307 3.177617 22 H 4.360647 3.694194 4.135281 3.901994 4.434145 23 H 4.361571 4.135455 3.694170 3.903270 5.087679 6 7 8 9 10 6 H 0.000000 7 H 3.712106 0.000000 8 O 2.047775 2.069308 0.000000 9 O 3.236849 2.069311 2.324604 0.000000 10 C 3.576250 4.568663 3.661697 2.688863 0.000000 11 C 4.067209 4.411995 3.492717 2.935456 1.519520 12 C 3.517781 4.412514 2.935556 3.493452 2.531293 13 C 2.366883 4.568571 2.688652 3.661686 2.657902 14 C 2.816866 5.521241 3.799137 4.192226 2.395554 15 C 3.404330 5.521277 4.192296 3.799140 1.465132 16 H 4.419527 4.959060 4.448725 2.921707 1.093899 17 H 4.388760 3.760227 3.355631 2.427861 2.137313 18 H 3.608821 3.761693 2.428675 3.357392 3.272572 19 H 2.537766 4.959093 2.921639 4.448797 3.750440 20 H 3.177740 6.353007 4.525445 5.136820 3.412563 21 H 4.119637 6.353083 5.136988 4.525412 2.211374 22 H 5.087863 5.421619 4.563256 3.933626 2.178204 23 H 4.434153 5.422555 3.934058 4.564028 3.295718 11 12 13 14 15 11 C 0.000000 12 C 1.541959 0.000000 13 C 2.531267 1.519560 0.000000 14 C 2.919482 2.537461 1.465174 0.000000 15 C 2.537581 2.919320 2.395567 1.351456 0.000000 16 H 2.199526 3.507697 3.750414 3.365726 2.187380 17 H 1.110516 2.189770 3.271999 3.863727 3.436172 18 H 2.189753 1.110502 2.137390 3.436260 3.863978 19 H 3.507658 2.199529 1.093915 2.187390 3.365737 20 H 3.985643 3.459047 2.211416 1.083565 2.146866 21 H 3.459194 3.985455 3.412587 2.146858 1.083571 22 H 1.105051 2.184276 3.296278 3.472665 2.991136 23 H 2.184270 1.105053 2.178201 2.990422 3.471710 16 17 18 19 20 16 H 0.000000 17 H 2.491421 0.000000 18 H 4.170565 2.309935 0.000000 19 H 4.841815 4.169954 2.491266 0.000000 20 H 4.304252 4.943576 4.309189 2.494114 0.000000 21 H 2.494106 4.309213 4.943832 4.304273 2.541628 22 H 2.564769 1.767871 2.905482 4.210421 4.457536 23 H 4.209876 2.906021 1.767917 2.564949 3.743065 21 22 23 21 H 0.000000 22 H 3.743810 0.000000 23 H 4.456425 2.302206 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): 1.9263956 1.1205999 1.0408649 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 384.6111150934 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= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 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) = -0.518413830892E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-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 0.005153367 0.000001002 -0.002725601 2 6 0.044992097 -0.017925731 0.034892015 3 6 0.044984872 0.017918612 0.034874712 4 1 0.000074532 0.000000048 -0.000149100 5 1 -0.002274846 0.003031381 -0.001173650 6 1 -0.002272828 -0.003031850 -0.001170872 7 1 0.000442127 0.000000356 -0.000364335 8 8 0.002844648 -0.001899810 -0.002777553 9 8 0.002840548 0.001906499 -0.002779297 10 6 -0.054378703 0.013844120 -0.027215045 11 6 0.000369498 0.000061692 0.000444564 12 6 0.000354808 -0.000065397 0.000427176 13 6 -0.054371138 -0.013843423 -0.027192650 14 6 0.002292866 -0.004860749 -0.005391069 15 6 0.002297888 0.004860262 -0.005393996 16 1 -0.000683661 0.000601132 -0.000472141 17 1 0.000477828 0.000215421 0.001641097 18 1 0.000476273 -0.000215775 0.001635693 19 1 -0.000681374 -0.000600725 -0.000470087 20 1 0.002369580 0.001009476 0.003349438 21 1 0.002369310 -0.001007135 0.003349475 22 1 0.001163645 -0.000545207 -0.001668864 23 1 0.001158663 0.000545800 -0.001669911 ------------------------------------------------------------------- Cartesian Forces: Max 0.054378703 RMS 0.014829724 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 = 0.000006224 at pt 45 Maximum DWI gradient std dev = 0.001904792 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80369 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331880 0.000068 0.373015 2 6 0 -0.498715 -0.755578 -0.895062 3 6 0 -0.498591 0.755469 -0.895129 4 1 0 -2.197106 0.000046 1.463150 5 1 0 -0.451181 -1.340787 -1.811720 6 1 0 -0.451352 1.340465 -1.811972 7 1 0 -3.373620 0.000134 0.023479 8 8 0 -1.675186 1.161870 -0.184120 9 8 0 -1.675347 -1.161837 -0.184140 10 6 0 0.978610 -1.324648 0.062784 11 6 0 0.725482 -0.770623 1.458564 12 6 0 0.726057 0.771274 1.458291 13 6 0 0.978641 1.324534 0.062065 14 6 0 2.056767 0.674087 -0.701989 15 6 0 2.056755 -0.674680 -0.701569 16 1 0 0.949568 -2.418665 0.020350 17 1 0 -0.260598 -1.153489 1.796710 18 1 0 -0.259478 1.154985 1.797024 19 1 0 0.949824 2.418557 0.019158 20 1 0 2.706825 1.274155 -1.326756 21 1 0 2.706818 -1.275132 -1.325973 22 1 0 1.463707 -1.153017 2.185530 23 1 0 1.465171 1.153363 2.184516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353617 0.000000 3 C 2.353671 1.511047 0.000000 4 H 1.098434 3.002776 3.002848 0.000000 5 H 3.179307 1.088573 2.288379 3.945993 0.000000 6 H 3.179185 2.288310 1.088602 3.945985 2.681252 7 H 1.098817 3.111254 3.111296 1.859257 3.702253 8 O 1.446178 2.359265 1.433552 2.082242 3.226541 9 O 1.446196 1.433499 2.359306 2.082251 2.044413 10 C 3.579170 1.850351 2.725180 3.714971 2.357611 11 C 3.334643 2.653006 3.060585 3.022495 3.521986 12 C 3.335200 3.060983 2.653035 3.023194 4.066899 13 C 3.579169 2.724985 1.849938 3.715196 3.558005 14 C 4.568387 2.934572 2.563939 4.820539 3.403091 15 C 4.568384 2.564062 2.934721 4.820436 2.822389 16 H 4.091766 2.387753 3.606993 4.222961 2.545664 17 H 2.765468 2.731423 3.308588 2.278590 3.618310 18 H 2.767035 3.309806 2.732119 2.280298 4.391886 19 H 4.091929 3.606827 2.387402 4.223444 4.409943 20 H 5.468187 3.818594 3.275673 5.784071 4.128694 21 H 5.468196 3.275830 3.818850 5.783922 3.195813 22 H 4.361341 3.674113 4.121091 3.905501 4.436222 23 H 4.362250 4.121251 3.674084 3.906762 5.085578 6 7 8 9 10 6 H 0.000000 7 H 3.702029 0.000000 8 O 2.044399 2.068189 0.000000 9 O 3.226379 2.068191 2.323708 0.000000 10 C 3.558416 4.549560 3.645047 2.670387 0.000000 11 C 4.066698 4.410916 3.492299 2.935218 1.522898 12 C 3.522057 4.411428 2.935310 3.493028 2.530635 13 C 2.357360 4.549473 2.670181 3.645040 2.649182 14 C 2.822550 5.519930 3.799158 4.191356 2.396298 15 C 3.403587 5.519968 4.191426 3.799163 1.472784 16 H 4.410334 4.953843 4.444252 2.917467 1.095225 17 H 4.390761 3.763789 3.359410 2.434204 2.138090 18 H 3.618849 3.765239 2.434997 3.361155 3.269407 19 H 2.545312 4.953883 2.917407 4.444331 3.743569 20 H 3.195922 6.357521 4.529928 5.142282 3.416332 21 H 4.129356 6.357598 5.142448 4.529899 2.217612 22 H 5.085757 5.422542 4.563616 3.933074 2.184222 23 H 4.436213 5.423460 3.933491 4.564377 3.298337 11 12 13 14 15 11 C 0.000000 12 C 1.541897 0.000000 13 C 2.530609 1.522939 0.000000 14 C 2.920187 2.539103 1.472826 0.000000 15 C 2.539226 2.920023 2.396315 1.348767 0.000000 16 H 2.198799 3.506187 3.743545 3.363448 2.188268 17 H 1.110533 2.189231 3.268839 3.867003 3.441044 18 H 2.189216 1.110519 2.138169 3.441122 3.867244 19 H 3.506150 2.198798 1.095243 2.188276 3.363459 20 H 3.983070 3.454391 2.217653 1.083047 2.147418 21 H 3.454543 3.982878 3.416359 2.147411 1.083053 22 H 1.104391 2.185383 3.298887 3.468111 2.985943 23 H 2.185376 1.104394 2.184219 2.985231 3.467161 16 17 18 19 20 16 H 0.000000 17 H 2.494118 0.000000 18 H 4.170052 2.308474 0.000000 19 H 4.837222 4.169451 2.493959 0.000000 20 H 4.305760 4.945209 4.309426 2.491625 0.000000 21 H 2.491622 4.309466 4.945451 4.305780 2.549286 22 H 2.560119 1.767600 2.906402 4.208727 4.446646 23 H 4.208188 2.906930 1.767644 2.560288 3.726303 21 22 23 21 H 0.000000 22 H 3.727049 0.000000 23 H 4.445538 2.306381 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): 1.9317348 1.1247089 1.0437952 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 384.8979283706 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= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 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) = -0.612378275350E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-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 0.005588004 0.000000784 -0.002848787 2 6 0.044223067 -0.016186345 0.035038221 3 6 0.044209273 0.016176438 0.035016912 4 1 0.000094520 0.000000094 -0.000159349 5 1 -0.001753678 0.003012637 -0.000744725 6 1 -0.001751822 -0.003013021 -0.000742480 7 1 0.000482354 0.000000327 -0.000390411 8 8 0.003617110 -0.001926032 -0.002821336 9 8 0.003612755 0.001932477 -0.002822763 10 6 -0.053562080 0.014042332 -0.027689205 11 6 0.000019692 0.000124472 -0.000251759 12 6 0.000004965 -0.000128214 -0.000268726 13 6 -0.053546813 -0.014039399 -0.027661928 14 6 0.001120501 -0.003667365 -0.004595727 15 6 0.001124943 0.003667813 -0.004598241 16 1 -0.000916650 0.000662238 -0.000568750 17 1 0.000559360 0.000178888 0.001759649 18 1 0.000557880 -0.000179162 0.001754013 19 1 -0.000914304 -0.000661768 -0.000566617 20 1 0.002311417 0.001022041 0.003511441 21 1 0.002311241 -0.001019600 0.003511642 22 1 0.001306733 -0.000574245 -0.001930059 23 1 0.001301532 0.000574607 -0.001931014 ------------------------------------------------------------------- Cartesian Forces: Max 0.053562080 RMS 0.014643360 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= -0.0010554584 Current lowest Hessian eigenvalue = 0.0006211764 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579223 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06137 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330044 0.000069 0.372097 2 6 0 -0.484883 -0.760429 -0.883966 3 6 0 -0.484764 0.760316 -0.884040 4 1 0 -2.196706 0.000047 1.462532 5 1 0 -0.456849 -1.329662 -1.814062 6 1 0 -0.457014 1.329338 -1.814306 7 1 0 -3.371723 0.000136 0.021958 8 8 0 -1.674234 1.161412 -0.184792 9 8 0 -1.674396 -1.161378 -0.184812 10 6 0 0.961813 -1.320197 0.053995 11 6 0 0.725439 -0.770574 1.458370 12 6 0 0.726009 0.771224 1.458091 13 6 0 0.961850 1.320085 0.053285 14 6 0 2.056941 0.673056 -0.703318 15 6 0 2.056930 -0.673648 -0.702899 16 1 0 0.945693 -2.416135 0.018031 17 1 0 -0.258353 -1.152906 1.803541 18 1 0 -0.257238 1.154401 1.803833 19 1 0 0.945958 2.416028 0.016847 20 1 0 2.715486 1.278081 -1.313306 21 1 0 2.715478 -1.279049 -1.312522 22 1 0 1.468916 -1.155218 2.177813 23 1 0 1.470360 1.155565 2.176796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358107 0.000000 3 C 2.358159 1.520745 0.000000 4 H 1.098557 3.002452 3.002525 0.000000 5 H 3.171173 1.090821 2.287735 3.940977 0.000000 6 H 3.171050 2.287671 1.090849 3.940967 2.659000 7 H 1.098950 3.119776 3.119814 1.859010 3.692672 8 O 1.445314 2.365771 1.436893 2.082169 3.215898 9 O 1.445331 1.436842 2.365809 2.082177 2.040881 10 C 3.560985 1.812743 2.702041 3.701792 2.345704 11 C 3.333145 2.636573 3.048787 3.022054 3.524088 12 C 3.333696 3.049173 2.636602 3.022747 4.064464 13 C 3.560990 2.701854 1.812350 3.702021 3.538481 14 C 4.566735 2.923762 2.549616 4.820515 3.400555 15 C 4.566733 2.549731 2.923915 4.820413 2.825619 16 H 4.085812 2.366751 3.598581 4.218909 2.550316 17 H 2.769528 2.725445 3.306777 2.280965 3.627354 18 H 2.771079 3.307969 2.726120 2.282664 4.393129 19 H 4.085983 3.598423 2.366420 4.219397 4.398897 20 H 5.470948 3.818667 3.270161 5.785178 4.137002 21 H 5.470958 3.270312 3.818921 5.785030 3.212127 22 H 4.362041 3.653448 4.106225 3.909354 4.435546 23 H 4.362933 4.106370 3.653416 3.910598 5.081086 6 7 8 9 10 6 H 0.000000 7 H 3.692449 0.000000 8 O 2.040867 2.067070 0.000000 9 O 3.215733 2.067072 2.322790 0.000000 10 C 3.538877 4.530324 3.628242 2.651763 0.000000 11 C 4.064263 4.409536 3.491559 2.934618 1.526508 12 C 3.524148 4.410041 2.934702 3.492281 2.530046 13 C 2.345454 4.530243 2.651565 3.628242 2.640281 14 C 2.825769 5.518083 3.798556 4.190092 2.397057 15 C 3.401043 5.518123 4.190163 3.798564 1.479930 16 H 4.399274 4.947571 4.438919 2.912117 1.096647 17 H 4.392018 3.767840 3.363667 2.441065 2.139557 18 H 3.627871 3.769273 2.441835 3.365394 3.266749 19 H 2.549970 4.947619 2.912065 4.439004 3.736443 20 H 3.212224 6.361618 4.533960 5.147380 3.419931 21 H 4.137653 6.361695 5.147543 4.533935 2.223601 22 H 5.081264 5.423499 4.563778 3.932232 2.189744 23 H 4.435523 5.424400 3.932633 4.564527 3.300652 11 12 13 14 15 11 C 0.000000 12 C 1.541799 0.000000 13 C 2.530021 1.526548 0.000000 14 C 2.920592 2.540218 1.479972 0.000000 15 C 2.540343 2.920426 2.397078 1.346704 0.000000 16 H 2.197944 3.504468 3.736421 3.361297 2.188800 17 H 1.110481 2.188740 3.266187 3.870280 3.445644 18 H 2.188727 1.110467 2.139637 3.445711 3.870510 19 H 3.504433 2.197941 1.096665 2.188807 3.361309 20 H 3.979882 3.448995 2.223640 1.082508 2.148381 21 H 3.449151 3.979686 3.419961 2.148374 1.082513 22 H 1.103770 2.186571 3.301190 3.462553 2.979291 23 H 2.186563 1.103772 2.189737 2.978581 3.461608 16 17 18 19 20 16 H 0.000000 17 H 2.496702 0.000000 18 H 4.169515 2.307307 0.000000 19 H 4.832164 4.168925 2.496539 0.000000 20 H 4.307187 4.946530 4.309170 2.489068 0.000000 21 H 2.489071 4.309227 4.946755 4.307205 2.557130 22 H 2.555061 1.767355 2.907543 4.206788 4.434275 23 H 4.206256 2.908059 1.767399 2.555219 3.707582 21 22 23 21 H 0.000000 22 H 3.708327 0.000000 23 H 4.433171 2.310784 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): 1.9375202 1.1290707 1.0468634 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 385.2160136412 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= 0.000178 0.000000 0.000155 Rot= 1.000000 0.000000 0.000021 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) = -0.704251486890E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9981 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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.39D-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 0.005939074 0.000000583 -0.002911785 2 6 0.042361964 -0.014273518 0.034347414 3 6 0.042341644 0.014260724 0.034322184 4 1 0.000116225 0.000000144 -0.000167014 5 1 -0.001237723 0.002920975 -0.000371105 6 1 -0.001236200 -0.002921432 -0.000369519 7 1 0.000517057 0.000000279 -0.000410804 8 8 0.004371528 -0.001903818 -0.002809227 9 8 0.004367243 0.001909875 -0.002810288 10 6 -0.051625829 0.013783294 -0.027331854 11 6 -0.000285046 0.000171800 -0.000958299 12 6 -0.000299635 -0.000175632 -0.000974448 13 6 -0.051602216 -0.013777560 -0.027299870 14 6 -0.000007430 -0.002729557 -0.003773169 15 6 -0.000003998 0.002730913 -0.003775384 16 1 -0.001120007 0.000691242 -0.000651117 17 1 0.000636653 0.000130783 0.001834215 18 1 0.000635200 -0.000131029 0.001828367 19 1 -0.001117623 -0.000690656 -0.000648935 20 1 0.002203592 0.001011092 0.003617131 21 1 0.002203464 -0.001008617 0.003617488 22 1 0.001423748 -0.000579373 -0.002151636 23 1 0.001418314 0.000579489 -0.002152348 ------------------------------------------------------------------- Cartesian Forces: Max 0.051625829 RMS 0.014135707 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387249 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31905 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328022 0.000069 0.371126 2 6 0 -0.471213 -0.764844 -0.872735 3 6 0 -0.471102 0.764727 -0.872818 4 1 0 -2.196199 0.000047 1.461862 5 1 0 -0.460798 -1.318493 -1.815137 6 1 0 -0.460958 1.318167 -1.815376 7 1 0 -3.369614 0.000137 0.020299 8 8 0 -1.673055 1.160946 -0.185485 9 8 0 -1.673218 -1.160910 -0.185506 10 6 0 0.945075 -1.315705 0.045058 11 6 0 0.725303 -0.770510 1.457934 12 6 0 0.725868 0.771159 1.457651 13 6 0 0.945121 1.315595 0.044360 14 6 0 2.056758 0.672257 -0.704430 15 6 0 2.056748 -0.672849 -0.704012 16 1 0 0.940913 -2.413435 0.015316 17 1 0 -0.255717 -1.152505 1.810895 18 1 0 -0.254608 1.153999 1.811164 19 1 0 0.941188 2.413331 0.014141 20 1 0 2.724037 1.282105 -1.298942 21 1 0 2.724029 -1.283063 -1.298156 22 1 0 1.474776 -1.157495 2.168967 23 1 0 1.476198 1.157842 2.167948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362207 0.000000 3 C 2.362255 1.529571 0.000000 4 H 1.098674 3.001830 3.001904 0.000000 5 H 3.163048 1.093049 2.286455 3.935593 0.000000 6 H 3.162926 2.286397 1.093076 3.935580 2.636659 7 H 1.099088 3.127848 3.127879 1.858765 3.683588 8 O 1.444449 2.371793 1.440176 2.082095 3.205144 9 O 1.444465 1.440128 2.371826 2.082103 2.037276 10 C 3.542703 1.775292 2.678852 3.688650 2.331697 11 C 3.331327 2.619867 3.036568 3.021415 3.524219 12 C 3.331871 3.036941 2.619898 3.022103 4.060291 13 C 3.542719 2.678674 1.774925 3.688885 3.517493 14 C 4.564532 2.912769 2.535149 4.819993 3.396299 15 C 4.564531 2.535255 2.912927 4.819892 2.826569 16 H 4.078914 2.345333 3.589329 4.214127 2.552304 17 H 2.774132 2.720035 3.305221 2.283785 3.635618 18 H 2.775664 3.306386 2.720691 2.285474 4.393835 19 H 4.079094 3.589181 2.345028 4.214621 4.386152 20 H 5.473212 3.818544 3.264687 5.785710 4.144001 21 H 5.473221 3.264828 3.818798 5.785561 3.226709 22 H 4.362736 3.632217 4.090701 3.913561 4.432320 23 H 4.363611 4.090829 3.632186 3.914786 5.074363 6 7 8 9 10 6 H 0.000000 7 H 3.683366 0.000000 8 O 2.037264 2.065947 0.000000 9 O 3.204976 2.065949 2.321855 0.000000 10 C 3.517872 4.510941 3.611309 2.632979 0.000000 11 C 4.060092 4.407838 3.490483 2.933634 1.530280 12 C 3.524270 4.408337 2.933711 3.491199 2.529520 13 C 2.331455 4.510871 2.632792 3.611318 2.631300 14 C 2.826711 5.515659 3.797318 4.188377 2.397825 15 C 3.396780 5.515699 4.188448 3.797328 1.486670 16 H 4.386517 4.940243 4.432759 2.905655 1.098141 17 H 4.392742 3.772423 3.368447 2.448468 2.141662 18 H 3.636114 3.773839 2.449214 3.370155 3.264629 19 H 2.551966 4.940300 2.905613 4.432852 3.729166 20 H 3.226794 6.365252 4.537498 5.152079 3.423399 21 H 4.144642 6.365329 5.152239 4.537476 2.229342 22 H 5.074540 5.424482 4.563710 3.931084 2.194676 23 H 4.432285 5.425364 3.931470 4.564447 3.302603 11 12 13 14 15 11 C 0.000000 12 C 1.541669 0.000000 13 C 2.529496 1.530319 0.000000 14 C 2.920645 2.540795 1.486710 0.000000 15 C 2.540924 2.920477 2.397850 1.345106 0.000000 16 H 2.197007 3.502601 3.729146 3.359261 2.189100 17 H 1.110361 2.188327 3.264074 3.873520 3.449974 18 H 2.188317 1.110347 2.141742 3.450028 3.873738 19 H 3.502569 2.197001 1.098159 2.189105 3.359274 20 H 3.975995 3.442754 2.229377 1.081953 2.149666 21 H 3.442913 3.975795 3.423432 2.149660 1.081958 22 H 1.103193 2.187816 3.303130 3.455879 2.971124 23 H 2.187808 1.103196 2.194665 2.970420 3.454941 16 17 18 19 20 16 H 0.000000 17 H 2.499194 0.000000 18 H 4.169043 2.306504 0.000000 19 H 4.826767 4.168464 2.499027 0.000000 20 H 4.308576 4.947459 4.308306 2.486446 0.000000 21 H 2.486453 4.308379 4.947668 4.308594 2.565169 22 H 2.549629 1.767158 2.908916 4.204615 4.420260 23 H 4.204090 2.909420 1.767201 2.549779 3.686715 21 22 23 21 H 0.000000 22 H 3.687457 0.000000 23 H 4.419160 2.315337 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): 1.9437291 1.1336931 1.0500730 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 385.5651096632 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= 0.000222 0.000000 0.000179 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) = -0.792099983754E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-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=6.12D-09 Max=6.28D-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 0.006200753 0.000000368 -0.002917456 2 6 0.039438628 -0.012231524 0.032800885 3 6 0.039412236 0.012215936 0.032772099 4 1 0.000139129 0.000000198 -0.000172038 5 1 -0.000762747 0.002771105 -0.000072186 6 1 -0.000761674 -0.002771765 -0.000071316 7 1 0.000545411 0.000000215 -0.000425259 8 8 0.005068744 -0.001831793 -0.002741837 9 8 0.005064765 0.001837294 -0.002742451 10 6 -0.048590713 0.013052086 -0.026141832 11 6 -0.000522369 0.000201993 -0.001631995 12 6 -0.000536624 -0.000205921 -0.001646928 13 6 -0.048558716 -0.013043182 -0.026105753 14 6 -0.001056803 -0.002002333 -0.002940102 15 6 -0.001054816 0.002004554 -0.002942186 16 1 -0.001282288 0.000684511 -0.000713824 17 1 0.000707326 0.000074990 0.001864052 18 1 0.000705842 -0.000075261 0.001858031 19 1 -0.001279861 -0.000683786 -0.000711614 20 1 0.002054155 0.000978241 0.003664568 21 1 0.002053998 -0.000975793 0.003665085 22 1 0.001510641 -0.000560310 -0.002323811 23 1 0.001504982 0.000560177 -0.002324132 ------------------------------------------------------------------- Cartesian Forces: Max 0.048590713 RMS 0.013307371 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307796 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.57673 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325777 0.000069 0.370092 2 6 0 -0.457776 -0.768834 -0.861396 3 6 0 -0.457675 0.768710 -0.861490 4 1 0 -2.195556 0.000048 1.461128 5 1 0 -0.463147 -1.307235 -1.815168 6 1 0 -0.463303 1.306905 -1.815405 7 1 0 -3.367247 0.000137 0.018471 8 8 0 -1.671616 1.160471 -0.186203 9 8 0 -1.671780 -1.160434 -0.186223 10 6 0 0.928395 -1.311232 0.036040 11 6 0 0.725087 -0.770434 1.457237 12 6 0 0.725647 0.771081 1.456948 13 6 0 0.928454 1.311126 0.035355 14 6 0 2.056202 0.671631 -0.705322 15 6 0 2.056192 -0.672222 -0.704905 16 1 0 0.935198 -2.410639 0.012188 17 1 0 -0.252613 -1.152325 1.818819 18 1 0 -0.251510 1.153817 1.819062 19 1 0 0.935483 2.410539 0.011021 20 1 0 2.732510 1.286247 -1.283469 21 1 0 2.732501 -1.287194 -1.282680 22 1 0 1.481373 -1.159808 2.158875 23 1 0 1.482771 1.160154 2.157855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365840 0.000000 3 C 2.365884 1.537544 0.000000 4 H 1.098780 3.000863 3.000937 0.000000 5 H 3.154964 1.095256 2.284531 3.929930 0.000000 6 H 3.154842 2.284482 1.095281 3.929916 2.614141 7 H 1.099227 3.135364 3.135386 1.858527 3.674950 8 O 1.443580 2.377291 1.443309 2.082017 3.194292 9 O 1.443595 1.443265 2.377316 2.082025 2.033668 10 C 3.524306 1.738119 2.655732 3.675513 2.315896 11 C 3.329163 2.602927 3.023969 3.020565 3.522597 12 C 3.329700 3.024326 2.602963 3.021247 4.054550 13 C 3.524335 2.655566 1.737787 3.675757 3.495255 14 C 4.561715 2.901617 2.520594 4.818918 3.390396 15 C 4.561715 2.520686 2.901781 4.818818 2.825419 16 H 4.071064 2.323586 3.579339 4.208617 2.551881 17 H 2.779358 2.715274 3.304010 2.287123 3.643376 18 H 2.780869 3.305146 2.715911 2.288801 4.394224 19 H 4.071254 3.579202 2.323309 4.209118 4.371839 20 H 5.474923 3.818301 3.259324 5.785581 4.149828 21 H 5.474931 3.259454 3.818556 5.785431 3.239770 22 H 4.363422 3.610429 4.074518 3.918153 4.426727 23 H 4.364279 4.074628 3.610402 3.919357 5.065523 6 7 8 9 10 6 H 0.000000 7 H 3.674730 0.000000 8 O 2.033657 2.064808 0.000000 9 O 3.194122 2.064809 2.320906 0.000000 10 C 3.495614 4.491385 3.594268 2.614010 0.000000 11 C 4.054355 4.405795 3.489050 2.932240 1.534144 12 C 3.522642 4.406286 2.932310 3.489759 2.529054 13 C 2.315668 4.491328 2.613838 3.594291 2.622358 14 C 2.825555 5.512584 3.795402 4.186141 2.398607 15 C 3.390872 5.512625 4.186212 3.795412 1.493071 16 H 4.372189 4.931827 4.425796 2.898053 1.099687 17 H 4.393153 3.777614 3.373827 2.456480 2.144372 18 H 3.643850 3.779011 2.457200 3.375514 3.263098 19 H 2.551556 4.931894 2.898022 4.425898 3.721861 20 H 3.239846 6.368372 4.540499 5.156352 3.426782 21 H 4.150459 6.368449 5.156508 4.540481 2.234815 22 H 5.065702 5.425489 4.563379 3.929614 2.198896 23 H 4.426684 5.426351 3.929983 4.564102 3.304116 11 12 13 14 15 11 C 0.000000 12 C 1.541515 0.000000 13 C 2.529031 1.534179 0.000000 14 C 2.920288 2.540803 1.493108 0.000000 15 C 2.540934 2.920118 2.398635 1.343853 0.000000 16 H 2.196039 3.500656 3.721843 3.357359 2.189279 17 H 1.110171 2.188021 3.262554 3.876691 3.454022 18 H 2.188013 1.110157 2.144452 3.454064 3.876896 19 H 3.500627 2.196032 1.099704 2.189283 3.357373 20 H 3.971291 3.435518 2.234845 1.081387 2.151219 21 H 3.435680 3.971086 3.426817 2.151214 1.081392 22 H 1.102668 2.189099 3.304629 3.447930 2.961316 23 H 2.189091 1.102672 2.198878 2.960619 3.447001 16 17 18 19 20 16 H 0.000000 17 H 2.501633 0.000000 18 H 4.168743 2.306143 0.000000 19 H 4.821178 4.168177 2.501462 0.000000 20 H 4.309991 4.947907 4.306694 2.483756 0.000000 21 H 2.483769 4.306785 4.948097 4.310008 2.573441 22 H 2.543846 1.767033 2.910536 4.202219 4.404346 23 H 4.201701 2.911024 1.767075 2.543989 3.663395 21 22 23 21 H 0.000000 22 H 3.664130 0.000000 23 H 4.403252 2.319962 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): 1.9503433 1.1385951 1.0534331 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 385.9455655065 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= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 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) = -0.873939498632E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 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=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-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 0.006359335 0.000000127 -0.002864672 2 6 0.035435291 -0.010069755 0.030341416 3 6 0.035403981 0.010051768 0.030309923 4 1 0.000162813 0.000000254 -0.000174162 5 1 -0.000354238 0.002572310 0.000141569 6 1 -0.000353671 -0.002573280 0.000141733 7 1 0.000565789 0.000000137 -0.000432767 8 8 0.005664561 -0.001704985 -0.002615320 9 8 0.005661080 0.001709751 -0.002615399 10 6 -0.044417093 0.011824621 -0.024101959 11 6 -0.000671113 0.000212793 -0.002233308 12 6 -0.000684851 -0.000216785 -0.002246639 13 6 -0.044377514 -0.011812515 -0.024062980 14 6 -0.002000339 -0.001437004 -0.002098839 15 6 -0.002000234 0.001440062 -0.002100933 16 1 -0.001393814 0.000639155 -0.000751575 17 1 0.000768857 0.000015121 0.001847484 18 1 0.000767285 -0.000015470 0.001841358 19 1 -0.001391344 -0.000638278 -0.000749371 20 1 0.001867853 0.000922704 0.003647046 21 1 0.001867584 -0.000920359 0.003647707 22 1 0.001562819 -0.000516260 -0.002435259 23 1 0.001556964 0.000515888 -0.002435051 ------------------------------------------------------------------- Cartesian Forces: Max 0.044417093 RMS 0.012144721 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351476 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.83441 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323246 0.000069 0.368979 2 6 0 -0.444669 -0.772383 -0.849984 3 6 0 -0.444582 0.772252 -0.850090 4 1 0 -2.194728 0.000050 1.460312 5 1 0 -0.464015 -1.295780 -1.814382 6 1 0 -0.464170 1.295445 -1.814619 7 1 0 -3.364550 0.000138 0.016427 8 8 0 -1.669863 1.159993 -0.186952 9 8 0 -1.670027 -1.159954 -0.186972 10 6 0 0.911774 -1.306857 0.027011 11 6 0 0.724810 -0.770349 1.456244 12 6 0 0.725364 0.770995 1.455951 13 6 0 0.911850 1.306756 0.026342 14 6 0 2.055234 0.671137 -0.705974 15 6 0 2.055224 -0.671727 -0.705558 16 1 0 0.928469 -2.407837 0.008608 17 1 0 -0.248917 -1.152415 1.827423 18 1 0 -0.247822 1.153905 1.827637 19 1 0 0.928765 2.407741 0.007452 20 1 0 2.740970 1.290536 -1.266574 21 1 0 2.740959 -1.291473 -1.265781 22 1 0 1.488863 -1.162109 2.147338 23 1 0 1.490232 1.162453 2.146320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.368883 0.000000 3 C 2.368919 1.544634 0.000000 4 H 1.098874 2.999471 2.999544 0.000000 5 H 3.146908 1.097444 2.281883 3.924049 0.000000 6 H 3.146786 2.281844 1.097465 3.924035 2.591225 7 H 1.099366 3.142158 3.142169 1.858302 3.666656 8 O 1.442703 2.382181 1.446171 2.081929 3.183303 9 O 1.442716 1.446133 2.382197 2.081938 2.030118 10 C 3.505760 1.701388 2.632812 3.662336 2.298619 11 C 3.326610 2.585802 3.011025 3.019475 3.519429 12 C 3.327140 3.011366 2.585846 3.020151 4.047377 13 C 3.505807 2.632662 1.701099 3.662592 3.471954 14 C 4.558174 2.890329 2.506007 4.817191 3.382890 15 C 4.558173 2.506083 2.890500 4.817091 2.822321 16 H 4.062207 2.301608 3.568697 4.202347 2.549309 17 H 2.785340 2.711319 3.303287 2.291096 3.650968 18 H 2.786828 3.304389 2.711936 2.292761 4.394542 19 H 4.062409 3.568572 2.301366 4.202855 4.356029 20 H 5.476004 3.818046 3.254199 5.784667 4.154642 21 H 5.476011 3.254315 3.818302 5.784515 3.251590 22 H 4.364103 3.588087 4.057651 3.923195 4.418917 23 H 4.364940 4.057742 3.588069 3.924375 5.054617 6 7 8 9 10 6 H 0.000000 7 H 3.666436 0.000000 8 O 2.030109 2.063635 0.000000 9 O 3.183129 2.063635 2.319947 0.000000 10 C 3.472290 4.471609 3.577146 2.594815 0.000000 11 C 4.047187 4.403360 3.487229 2.930392 1.538019 12 C 3.519469 4.403844 2.930454 3.487931 2.528652 13 C 2.298412 4.471571 2.594663 3.577186 2.613613 14 C 2.822454 5.508735 3.792718 4.183280 2.399423 15 C 3.383360 5.508775 4.183350 3.792729 1.499175 16 H 4.356363 4.922236 4.418029 2.889229 1.101261 17 H 4.393498 3.783550 3.379944 2.465238 2.147682 18 H 3.651420 3.784925 2.465929 3.381607 3.262248 19 H 2.549003 4.922315 2.889210 4.418142 3.714688 20 H 3.251661 6.370917 4.542914 5.160169 3.430127 21 H 4.155264 6.370993 5.160320 4.542898 2.239970 22 H 5.054801 5.426528 4.562742 3.927798 2.202219 23 H 4.418870 5.427368 3.928150 4.563449 3.305083 11 12 13 14 15 11 C 0.000000 12 C 1.541344 0.000000 13 C 2.528630 1.538050 0.000000 14 C 2.919435 2.540166 1.499208 0.000000 15 C 2.540298 2.919262 2.399453 1.342865 0.000000 16 H 2.195107 3.498718 3.714673 3.355639 2.189449 17 H 1.109907 2.187858 3.261717 3.879763 3.457762 18 H 2.187852 1.109893 2.147759 3.457791 3.879952 19 H 3.498693 2.195099 1.101277 2.189452 3.355655 20 H 3.965588 3.427058 2.239994 1.080815 2.153013 21 H 3.427222 3.965378 3.430163 2.153008 1.080818 22 H 1.102209 2.190397 3.305581 3.438453 2.949619 23 H 2.190388 1.102213 2.202193 2.948932 3.437534 16 17 18 19 20 16 H 0.000000 17 H 2.504079 0.000000 18 H 4.168757 2.306320 0.000000 19 H 4.815579 4.168206 2.503904 0.000000 20 H 4.311521 4.947752 4.304147 2.481003 0.000000 21 H 2.481019 4.304255 4.947921 4.311538 2.582010 22 H 2.537724 1.767008 2.912423 4.199602 4.386118 23 H 4.199091 2.912894 1.767049 2.537862 3.637114 21 22 23 21 H 0.000000 22 H 3.637838 0.000000 23 H 4.385033 2.324563 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): 1.9573524 1.1438136 1.0569615 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 386.3587261576 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= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 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) = -0.947669466127E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.66D-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=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-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 0.006388896 -0.000000145 -0.002746547 2 6 0.030315250 -0.007787539 0.026886105 3 6 0.030281214 0.007768010 0.026853494 4 1 0.000186850 0.000000307 -0.000172735 5 1 -0.000030970 0.002327602 0.000264845 6 1 -0.000030898 -0.002328957 0.000264380 7 1 0.000575367 0.000000047 -0.000431249 8 8 0.006103127 -0.001513701 -0.002420717 9 8 0.006100263 0.001517546 -0.002420166 10 6 -0.039036683 0.010074451 -0.021190246 11 6 -0.000706542 0.000200339 -0.002721286 12 6 -0.000719609 -0.000204336 -0.002732669 13 6 -0.038991529 -0.010059595 -0.021150390 14 6 -0.002807264 -0.000990870 -0.001242432 15 6 -0.002809456 0.000994736 -0.001244680 16 1 -0.001444833 0.000552940 -0.000758636 17 1 0.000818151 -0.000045194 0.001780876 18 1 0.000816436 0.000044713 0.001774751 19 1 -0.001442339 -0.000551930 -0.000756492 20 1 0.001646698 0.000840858 0.003551905 21 1 0.001646228 -0.000838704 0.003552674 22 1 0.001573817 -0.000445396 -0.002470821 23 1 0.001567828 0.000444818 -0.002469963 ------------------------------------------------------------------- Cartesian Forces: Max 0.039036683 RMS 0.010628706 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563989 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.09208 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320330 0.000069 0.367758 2 6 0 -0.432050 -0.775434 -0.838559 3 6 0 -0.431978 0.775294 -0.838680 4 1 0 -2.193632 0.000052 1.459384 5 1 0 -0.463516 -1.283937 -1.813028 6 1 0 -0.463672 1.283593 -1.813268 7 1 0 -3.361402 0.000138 0.014092 8 8 0 -1.667710 1.159517 -0.187740 9 8 0 -1.667876 -1.159477 -0.187760 10 6 0 0.895219 -1.302699 0.018056 11 6 0 0.724504 -0.770261 1.454898 12 6 0 0.725052 0.770906 1.454599 13 6 0 0.895317 1.302606 0.017405 14 6 0 2.053772 0.670749 -0.706327 15 6 0 2.053760 -0.671336 -0.705912 16 1 0 0.920559 -2.405159 0.004509 17 1 0 -0.244414 -1.152850 1.836916 18 1 0 -0.243328 1.154337 1.837096 19 1 0 0.920869 2.405068 0.003364 20 1 0 2.749531 1.295015 -1.247744 21 1 0 2.749517 -1.295941 -1.246947 22 1 0 1.497522 -1.164324 2.134014 23 1 0 1.498858 1.164664 2.133003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371119 0.000000 3 C 2.371147 1.550729 0.000000 4 H 1.098954 2.997514 2.997586 0.000000 5 H 3.138829 1.099616 2.278329 3.917985 0.000000 6 H 3.138708 2.278300 1.099634 3.917971 2.567530 7 H 1.099504 3.147956 3.147953 1.858105 3.658545 8 O 1.441808 2.386307 1.448580 2.081819 3.172083 9 O 1.441819 1.448549 2.386311 2.081828 2.026689 10 C 3.487011 1.665365 2.610270 3.649053 2.280215 11 C 3.323596 2.568576 2.997781 3.018098 3.514909 12 C 3.324119 2.998104 2.568632 3.018768 4.038869 13 C 3.487081 2.610140 1.665128 3.649323 3.447770 14 C 4.553705 2.878930 2.491465 4.814621 3.373769 15 C 4.553703 2.491522 2.879108 4.814520 2.817386 16 H 4.052213 2.279542 3.557472 4.195221 2.544846 17 H 2.792324 2.708470 3.303291 2.295902 3.658863 18 H 2.793784 3.304355 2.709066 2.297549 4.395118 19 H 4.052429 3.557362 2.279342 4.195738 4.338728 20 H 5.476333 3.817938 3.249530 5.782762 4.158631 21 H 5.476336 3.249627 3.818195 5.782607 3.262541 22 H 4.364799 3.565203 4.040050 3.928806 4.408982 23 H 4.365613 4.040120 3.565198 3.929958 5.041599 6 7 8 9 10 6 H 0.000000 7 H 3.658325 0.000000 8 O 2.026684 2.062398 0.000000 9 O 3.171904 2.062397 2.318994 0.000000 10 C 3.448078 4.451541 3.559981 2.575331 0.000000 11 C 4.038686 4.400461 3.484966 2.928019 1.541800 12 C 3.514950 4.400938 2.928073 3.485661 2.528329 13 C 2.280039 4.451527 2.575203 3.560043 2.605305 14 C 2.817520 5.503892 3.789097 4.179629 2.400307 15 C 3.374233 5.503931 4.179697 3.789108 1.504980 16 H 4.339043 4.911286 4.409423 2.879008 1.102834 17 H 4.394106 3.790472 3.387041 2.474995 2.151620 18 H 3.659292 3.791821 2.475652 3.388675 3.262242 19 H 2.544566 4.911380 2.879004 4.409549 3.707885 20 H 3.262610 6.372789 4.544666 5.163486 3.433488 21 H 4.159243 6.372862 5.163632 4.544652 2.244705 22 H 5.041788 5.427632 4.561741 3.925609 2.204358 23 H 4.408937 5.428447 3.925944 4.562432 3.305339 11 12 13 14 15 11 C 0.000000 12 C 1.541167 0.000000 13 C 2.528308 1.541824 0.000000 14 C 2.917937 2.538726 1.505008 0.000000 15 C 2.538859 2.917762 2.400339 1.342085 0.000000 16 H 2.194300 3.496909 3.707873 3.354201 2.189745 17 H 1.109555 2.187891 3.261728 3.882686 3.461131 18 H 2.187888 1.109542 2.151690 3.461145 3.882858 19 H 3.496888 2.194291 1.102848 2.189748 3.354218 20 H 3.958582 3.416996 2.244720 1.080242 2.155045 21 H 3.417160 3.958366 3.433525 2.155041 1.080245 22 H 1.101836 2.191673 3.305818 3.427017 2.935578 23 H 2.191664 1.101841 2.204324 2.934907 3.426113 16 17 18 19 20 16 H 0.000000 17 H 2.506622 0.000000 18 H 4.169295 2.307188 0.000000 19 H 4.810227 4.168762 2.506443 0.000000 20 H 4.313300 4.946804 4.300376 2.478204 0.000000 21 H 2.478223 4.300500 4.946949 4.313317 2.590957 22 H 2.531275 1.767128 2.914603 4.196756 4.364878 23 H 4.196255 2.915054 1.767167 2.531410 3.607024 21 22 23 21 H 0.000000 22 H 3.607729 0.000000 23 H 4.363804 2.328989 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): 1.9647534 1.1494156 1.0606900 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 386.8073752094 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= 0.000378 0.000000 0.000241 Rot= 1.000000 0.000000 0.000028 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) = -0.101107368791 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9973 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=9.61D-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=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-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 0.006243184 -0.000000437 -0.002547209 2 6 0.024067289 -0.005402333 0.022343652 3 6 0.024034123 0.005382761 0.022312498 4 1 0.000210586 0.000000351 -0.000166463 5 1 0.000191961 0.002032466 0.000295823 6 1 0.000191633 -0.002034216 0.000294891 7 1 0.000569314 -0.000000048 -0.000416832 8 8 0.006305163 -0.001241596 -0.002142058 9 8 0.006302924 0.001244328 -0.002140781 10 6 -0.032392699 0.007788745 -0.017403823 11 6 -0.000595168 0.000158255 -0.003046487 12 6 -0.000607481 -0.000162167 -0.003055650 13 6 -0.032345624 -0.007772297 -0.017366186 14 6 -0.003432487 -0.000629206 -0.000357130 15 6 -0.003437289 0.000633831 -0.000359655 16 1 -0.001423487 0.000425037 -0.000728075 17 1 0.000850771 -0.000101583 0.001657127 18 1 0.000848856 0.000100916 0.001651162 19 1 -0.001421025 -0.000423959 -0.000726077 20 1 0.001389903 0.000725197 0.003357691 21 1 0.001389143 -0.000723332 0.003358499 22 1 0.001533214 -0.000344582 -0.002408253 23 1 0.001527196 0.000343870 -0.002406665 ------------------------------------------------------------------- Cartesian Forces: Max 0.032392699 RMS 0.008747598 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002059154 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 3.34972 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316847 0.000068 0.366382 2 6 0 -0.420214 -0.777861 -0.827263 3 6 0 -0.420161 0.777710 -0.827401 4 1 0 -2.192106 0.000054 1.458294 5 1 0 -0.461753 -1.271409 -1.811431 6 1 0 -0.461912 1.271051 -1.811679 7 1 0 -3.357597 0.000137 0.011344 8 8 0 -1.665013 1.159065 -0.188579 9 8 0 -1.665179 -1.159024 -0.188598 10 6 0 0.878758 -1.298978 0.009305 11 6 0 0.724241 -0.770186 1.453090 12 6 0 0.724783 0.770828 1.452787 13 6 0 0.878883 1.298894 0.008675 14 6 0 2.051651 0.670452 -0.706236 15 6 0 2.051635 -0.671036 -0.705822 16 1 0 0.911142 -2.402819 -0.000235 17 1 0 -0.238696 -1.153764 1.847687 18 1 0 -0.237623 1.155246 1.847828 19 1 0 0.911468 2.402737 -0.001366 20 1 0 2.758393 1.299718 -1.226098 21 1 0 2.758372 -1.300633 -1.225295 22 1 0 1.507873 -1.166297 2.118320 23 1 0 1.509167 1.166632 2.117321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.372167 0.000000 3 C 2.372185 1.555571 0.000000 4 H 1.099014 2.994749 2.994819 0.000000 5 H 3.130638 1.101772 2.273529 3.911757 0.000000 6 H 3.130516 2.273512 1.101785 3.911743 2.542460 7 H 1.099642 3.152262 3.152244 1.857965 3.650376 8 O 1.440882 2.389377 1.450235 2.081664 3.160488 9 O 1.440892 1.450212 2.389369 2.081674 2.023475 10 C 3.467984 1.630564 2.588417 3.635555 2.261153 11 C 3.320007 2.551440 2.984339 3.016352 3.509259 12 C 3.320521 2.984642 2.551510 3.017013 4.029109 13 C 3.468082 2.588312 1.630390 3.635843 3.422944 14 C 4.547933 2.867468 2.477102 4.810831 3.362956 15 C 4.547927 2.477135 2.867651 4.810728 2.810683 16 H 4.040815 2.257648 3.545749 4.187034 2.538772 17 H 2.800769 2.707325 3.304485 2.301898 3.667798 18 H 2.802193 3.305503 2.707896 2.303521 4.396482 19 H 4.041048 3.545657 2.257494 4.187561 4.319886 20 H 5.475686 3.818239 3.245713 5.779492 4.162048 21 H 5.475684 3.245787 3.818495 5.779332 3.273166 22 H 4.365567 3.541872 4.021660 3.935207 4.396978 23 H 4.366353 4.021709 3.541886 3.936324 5.026297 6 7 8 9 10 6 H 0.000000 7 H 3.650154 0.000000 8 O 2.023474 2.061049 0.000000 9 O 3.160303 2.061045 2.318089 0.000000 10 C 3.423219 4.431073 3.542866 2.555459 0.000000 11 C 4.028936 4.396980 3.482186 2.925007 1.545319 12 C 3.509303 4.397448 2.925053 3.482872 2.528130 13 C 2.261016 4.431088 2.555361 3.542956 2.597872 14 C 2.810822 5.497654 3.784217 4.174896 2.401318 15 C 3.363412 5.497689 4.174959 3.784226 1.510416 16 H 4.320177 4.898618 4.399894 2.867043 1.104358 17 H 4.395511 3.798840 3.395576 2.486230 2.156256 18 H 3.668202 3.800156 2.486847 3.397174 3.263385 19 H 2.538526 4.898731 2.867058 4.400035 3.701874 20 H 3.273238 6.373814 4.545629 5.166218 3.436927 21 H 4.162648 6.373881 5.166356 4.545614 2.248820 22 H 5.026490 5.428877 4.560295 3.923032 2.204842 23 H 4.396942 5.429663 3.923347 4.560967 3.304599 11 12 13 14 15 11 C 0.000000 12 C 1.541014 0.000000 13 C 2.528110 1.545335 0.000000 14 C 2.915500 2.536145 1.510437 0.000000 15 C 2.536278 2.915322 2.401349 1.341488 0.000000 16 H 2.193758 3.495431 3.701865 3.353236 2.190354 17 H 1.109093 2.188217 3.262895 3.885354 3.463965 18 H 2.188216 1.109081 2.156318 3.463963 3.885504 19 H 3.495416 2.193750 1.104369 2.190358 3.353255 20 H 3.949724 3.404661 2.248826 1.079684 2.157328 21 H 3.404822 3.949502 3.436961 2.157326 1.079686 22 H 1.101595 2.192856 3.305056 3.412837 2.918345 23 H 2.192846 1.101601 2.204800 2.917697 3.411954 16 17 18 19 20 16 H 0.000000 17 H 2.509399 0.000000 18 H 4.170710 2.309010 0.000000 19 H 4.805556 4.170201 2.509216 0.000000 20 H 4.315537 4.944721 4.294881 2.475429 0.000000 21 H 2.475449 4.295022 4.944837 4.315554 2.600351 22 H 2.524549 1.767456 2.917101 4.193658 4.339373 23 H 4.193168 2.917527 1.767493 2.524685 3.571656 21 22 23 21 H 0.000000 22 H 3.572332 0.000000 23 H 4.338317 2.332929 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): 1.9725376 1.1555203 1.0646711 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 387.2960285324 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= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 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) = -0.106193430295 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.62D-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=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-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=2.18D-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 0.005839446 -0.000000706 -0.002235461 2 6 0.016802202 -0.003000029 0.016655245 3 6 0.016775070 0.002982700 0.016629222 4 1 0.000232418 0.000000371 -0.000152839 5 1 0.000300487 0.001672459 0.000237171 6 1 0.000299961 -0.001674494 0.000236034 7 1 0.000539026 -0.000000132 -0.000382171 8 8 0.006144288 -0.000863483 -0.001752534 9 8 0.006142489 0.000864915 -0.001750436 10 6 -0.024521591 0.005009299 -0.012816118 11 6 -0.000288508 0.000077304 -0.003138211 12 6 -0.000300132 -0.000081028 -0.003145015 13 6 -0.024478248 -0.004993320 -0.012784984 14 6 -0.003797779 -0.000325024 0.000574470 15 6 -0.003805257 0.000330279 0.000571567 16 1 -0.001313144 0.000258723 -0.000650677 17 1 0.000859325 -0.000147208 0.001462951 18 1 0.000857148 0.000146305 0.001457389 19 1 -0.001310839 -0.000257707 -0.000648954 20 1 0.001092819 0.000562529 0.003028344 21 1 0.001091701 -0.000561051 0.003029072 22 1 0.001422486 -0.000209912 -0.002213188 23 1 0.001416632 0.000209208 -0.002210876 ------------------------------------------------------------------- Cartesian Forces: Max 0.024521591 RMS 0.006524817 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003136036 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 3.60727 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312461 0.000068 0.364779 2 6 0 -0.409808 -0.779402 -0.816527 3 6 0 -0.409773 0.779239 -0.816683 4 1 0 -2.189785 0.000057 1.456958 5 1 0 -0.458873 -1.257805 -1.810157 6 1 0 -0.459037 1.257428 -1.810416 7 1 0 -3.352754 0.000136 0.007994 8 8 0 -1.661506 1.158707 -0.189467 9 8 0 -1.661674 -1.158666 -0.189485 10 6 0 0.862502 -1.296160 0.001011 11 6 0 0.724230 -0.770161 1.450613 12 6 0 0.724763 0.770800 1.450306 13 6 0 0.862659 1.296088 0.000402 14 6 0 2.048529 0.670255 -0.705314 15 6 0 2.048506 -0.670836 -0.704903 16 1 0 0.899582 -2.401261 -0.005835 17 1 0 -0.230915 -1.155418 1.860485 18 1 0 -0.229863 1.156889 1.860575 19 1 0 0.899929 2.401187 -0.006952 20 1 0 2.767896 1.304579 -1.200064 21 1 0 2.767863 -1.305483 -1.199256 22 1 0 1.520946 -1.167636 2.099254 23 1 0 1.522185 1.167964 2.098278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371317 0.000000 3 C 2.371325 1.558641 0.000000 4 H 1.099047 2.990753 2.990821 0.000000 5 H 3.122240 1.103892 2.266925 3.905421 0.000000 6 H 3.122116 2.266918 1.103901 3.905407 2.515233 7 H 1.099775 3.154116 3.154083 1.857954 3.641791 8 O 1.439922 2.390861 1.450597 2.081409 3.148411 9 O 1.439929 1.450583 2.390838 2.081422 2.020677 10 C 3.448613 1.598181 2.567993 3.621659 2.242284 11 C 3.315687 2.534966 2.971066 3.014093 3.502878 12 C 3.316192 2.971348 2.535050 3.014743 4.018315 13 C 3.448743 2.567918 1.598074 3.621969 3.398079 14 C 4.540098 2.856098 2.463235 4.804986 3.350397 15 C 4.540085 2.463242 2.856282 4.804878 2.802333 16 H 4.027525 2.236549 3.533760 4.177353 2.531496 17 H 2.811605 2.709203 3.307886 2.309790 3.679139 18 H 2.812981 3.308848 2.709741 2.311376 4.399712 19 H 4.027780 3.533691 2.236448 4.177893 4.299548 20 H 5.473620 3.819409 3.243538 5.774092 4.165341 21 H 5.473606 3.243584 3.819659 5.773922 3.284403 22 H 4.366572 3.518567 4.002585 3.942788 4.383071 23 H 4.367324 4.002615 3.518603 3.943858 5.008474 6 7 8 9 10 6 H 0.000000 7 H 3.641566 0.000000 8 O 2.020681 2.059514 0.000000 9 O 3.148216 2.059508 2.317373 0.000000 10 C 3.398315 4.410082 3.526085 2.535086 0.000000 11 C 4.018152 4.392756 3.478812 2.921198 1.548270 12 C 3.502927 4.393214 2.921234 3.479488 2.528191 13 C 2.242194 4.410131 2.535021 3.526206 2.592249 14 C 2.802482 5.489238 3.777439 4.168529 2.402570 15 C 3.350841 5.489266 4.168584 3.777443 1.515240 16 H 4.299810 4.883570 4.389335 2.852683 1.105744 17 H 4.398793 3.809581 3.406474 2.499892 2.161715 18 H 3.679511 3.810851 2.500456 3.408024 3.266296 19 H 2.531295 4.883706 2.852722 4.389497 3.697545 20 H 3.284486 6.373644 4.545568 5.168165 3.440487 21 H 4.165923 6.373700 5.168289 4.545546 2.251916 22 H 5.008671 5.430471 4.558302 3.920138 2.202882 23 H 4.383051 5.431220 3.920428 4.558950 3.302366 11 12 13 14 15 11 C 0.000000 12 C 1.540961 0.000000 13 C 2.528173 1.548279 0.000000 14 C 2.911458 2.531633 1.515253 0.000000 15 C 2.531763 2.911278 2.402599 1.341091 0.000000 16 H 2.193736 3.494693 3.697539 3.353142 2.191597 17 H 1.108476 2.189036 3.265837 3.887450 3.465804 18 H 2.189036 1.108465 2.161764 3.465785 3.887572 19 H 3.494684 2.193729 1.105752 2.191601 3.353161 20 H 3.937919 3.388772 2.251914 1.079182 2.159854 21 H 3.388925 3.937688 3.440517 2.159852 1.079183 22 H 1.101580 2.193758 3.302796 3.394376 2.896278 23 H 2.193748 1.101585 2.202834 2.895666 3.393527 16 17 18 19 20 16 H 0.000000 17 H 2.512627 0.000000 18 H 4.173675 2.312307 0.000000 19 H 4.802448 4.173196 2.512442 0.000000 20 H 4.318568 4.940790 4.286709 2.472926 0.000000 21 H 2.472945 4.286864 4.940870 4.318584 2.610062 22 H 2.517802 1.768100 2.919882 4.190258 4.307230 23 H 4.189785 2.920275 1.768134 2.517943 3.528388 21 22 23 21 H 0.000000 22 H 3.529018 0.000000 23 H 4.306203 2.335600 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): 1.9806075 1.1623299 1.0689765 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 387.8289616015 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= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 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) = -0.109841886164 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9971 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=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-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 0.005026822 -0.000000813 -0.001753111 2 6 0.009010674 -0.000849512 0.009933196 3 6 0.008995478 0.000837324 0.009916509 4 1 0.000247431 0.000000345 -0.000126914 5 1 0.000280464 0.001220084 0.000102965 6 1 0.000280062 -0.001222080 0.000102002 7 1 0.000468385 -0.000000171 -0.000312565 8 8 0.005399416 -0.000350374 -0.001210816 9 8 0.005397567 0.000350375 -0.001207847 10 6 -0.015774825 0.001953103 -0.007732833 11 6 0.000276739 -0.000050708 -0.002879460 12 6 0.000265431 0.000047268 -0.002884053 13 6 -0.015742424 -0.001940567 -0.007713030 14 6 -0.003748813 -0.000061997 0.001554698 15 6 -0.003758442 0.000067528 0.001551390 16 1 -0.001089557 0.000070082 -0.000514252 17 1 0.000829694 -0.000168018 0.001174207 18 1 0.000827187 0.000166851 0.001169432 19 1 -0.001087639 -0.000069311 -0.000512990 20 1 0.000744927 0.000333044 0.002503779 21 1 0.000743469 -0.000332035 0.002504216 22 1 0.001206643 -0.000041995 -0.001833686 23 1 0.001201313 0.000041579 -0.001830837 ------------------------------------------------------------------- Cartesian Forces: Max 0.015774825 RMS 0.004096255 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 = 0.000006123 at pt 28 Maximum DWI gradient std dev = 0.005677877 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86446 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306590 0.000067 0.362912 2 6 0 -0.402449 -0.779641 -0.807961 3 6 0 -0.402424 0.779466 -0.808133 4 1 0 -2.185753 0.000062 1.455288 5 1 0 -0.455499 -1.243224 -1.810531 6 1 0 -0.455665 1.242820 -1.810802 7 1 0 -3.346263 0.000133 0.003968 8 8 0 -1.656810 1.158703 -0.190311 9 8 0 -1.656980 -1.158662 -0.190326 10 6 0 0.846920 -1.295393 -0.006218 11 6 0 0.725207 -0.770300 1.447106 12 6 0 0.725724 0.770936 1.446795 13 6 0 0.847110 1.295335 -0.006809 14 6 0 2.043736 0.670214 -0.702368 15 6 0 2.043700 -0.670787 -0.701961 16 1 0 0.884838 -2.401517 -0.012502 17 1 0 -0.219199 -1.158278 1.876563 18 1 0 -0.218184 1.159727 1.876584 19 1 0 0.885211 2.401453 -0.013604 20 1 0 2.778454 1.308923 -1.167263 21 1 0 2.778396 -1.309815 -1.166452 22 1 0 1.538742 -1.167240 2.075560 23 1 0 1.539897 1.167565 2.074625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367413 0.000000 3 C 2.367415 1.559106 0.000000 4 H 1.099040 2.985031 2.985097 0.000000 5 H 3.113866 1.105834 2.258073 3.899374 0.000000 6 H 3.113742 2.258068 1.105838 3.899359 2.486044 7 H 1.099891 3.151717 3.151675 1.858256 3.632473 8 O 1.438995 2.389998 1.448795 2.080920 3.136481 9 O 1.438999 1.448786 2.389966 2.080935 2.018854 10 C 3.429154 1.571533 2.551268 3.607119 2.225884 11 C 3.310700 2.521314 2.959633 3.011181 3.497131 12 C 3.311188 2.959896 2.521406 3.011812 4.007779 13 C 3.429320 2.551228 1.571489 3.607453 3.375571 14 C 4.528715 2.845531 2.450882 4.795118 3.336981 15 C 4.528689 2.450863 2.845703 4.795001 2.793314 16 H 4.011702 2.218184 3.522601 4.165395 2.524094 17 H 2.826677 2.717281 3.316023 2.320896 3.695634 18 H 2.827977 3.316909 2.717765 2.322421 4.407415 19 H 4.011983 3.522559 2.218134 4.165950 4.279032 20 H 5.469205 3.822216 3.244577 5.764914 4.169616 21 H 5.469171 3.244592 3.822448 5.764727 3.298082 22 H 4.368334 3.497591 3.984152 3.952112 4.368577 23 H 4.369036 3.984171 3.497645 3.953113 4.988781 6 7 8 9 10 6 H 0.000000 7 H 3.632247 0.000000 8 O 2.018865 2.057737 0.000000 9 O 3.136275 2.057726 2.317365 0.000000 10 C 3.375764 4.388767 3.510718 2.514380 0.000000 11 C 4.007628 4.387834 3.475082 2.916646 1.550060 12 C 3.497183 4.388276 2.916667 3.475743 2.528962 13 C 2.225842 4.388854 2.514350 3.510875 2.590728 14 C 2.793477 5.477227 3.767607 4.159600 2.404289 15 C 3.337401 5.477241 4.159638 3.767602 1.518708 16 H 4.279255 4.865224 4.377984 2.834986 1.106791 17 H 4.406569 3.824534 3.421563 2.517785 2.168011 18 H 3.695960 3.825732 2.518273 3.423036 3.272156 19 H 2.523944 4.865389 2.835052 4.378171 3.697051 20 H 3.298187 6.371567 4.544069 5.168796 3.444025 21 H 4.170167 6.371601 5.168896 4.544032 2.253209 22 H 4.988973 5.433003 4.555845 3.917518 2.197461 23 H 4.368578 5.433698 3.917773 4.556463 3.297921 11 12 13 14 15 11 C 0.000000 12 C 1.541236 0.000000 13 C 2.528948 1.550062 0.000000 14 C 2.904107 2.523133 1.518714 0.000000 15 C 2.523256 2.903925 2.404308 1.341001 0.000000 16 H 2.194722 3.495614 3.697048 3.354771 2.194024 17 H 1.107638 2.190764 3.271746 3.887819 3.465133 18 H 2.190763 1.107628 2.168043 3.465097 3.887904 19 H 3.495611 2.194718 1.106795 2.194029 3.354786 20 H 3.920959 3.366961 2.253203 1.078836 2.162318 21 H 3.367099 3.920721 3.444045 2.162317 1.078836 22 H 1.101977 2.193825 3.298316 3.368699 2.866369 23 H 2.193814 1.101981 2.197418 2.865815 3.367905 16 17 18 19 20 16 H 0.000000 17 H 2.516566 0.000000 18 H 4.179445 2.318006 0.000000 19 H 4.802969 4.179011 2.516381 0.000000 20 H 4.322802 4.933343 4.274003 2.471623 0.000000 21 H 2.471634 4.274164 4.933377 4.322814 2.618739 22 H 2.512177 1.769190 2.922526 4.186559 4.264290 23 H 4.186113 2.922874 1.769218 2.512328 3.473304 21 22 23 21 H 0.000000 22 H 3.473861 0.000000 23 H 4.263317 2.334805 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): 1.9882980 1.1700436 1.0735714 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 388.3886423687 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= 0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 0.000022 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) = -0.112021449087 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-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=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-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 0.003574828 -0.000000444 -0.001015789 2 6 0.002286360 0.000378622 0.003044203 3 6 0.002285292 -0.000383748 0.003038594 4 1 0.000239716 0.000000251 -0.000079907 5 1 0.000132010 0.000652232 -0.000055552 6 1 0.000132078 -0.000653552 -0.000055958 7 1 0.000330395 -0.000000093 -0.000181202 8 8 0.003725890 0.000253178 -0.000499616 9 8 0.003723148 -0.000254418 -0.000495928 10 6 -0.007491349 -0.000607746 -0.003135479 11 6 0.001088323 -0.000201535 -0.002090994 12 6 0.001076528 0.000198438 -0.002094046 13 6 -0.007475145 0.000614097 -0.003129053 14 6 -0.002975411 0.000142252 0.002443457 15 6 -0.002985225 -0.000137410 0.002439835 16 1 -0.000732068 -0.000083600 -0.000313076 17 1 0.000732104 -0.000131427 0.000759888 18 1 0.000729168 0.000130079 0.000756487 19 1 -0.000730859 0.000083964 -0.000312452 20 1 0.000340583 0.000034469 0.001711874 21 1 0.000339059 -0.000033957 0.001711692 22 1 0.000829341 0.000122103 -0.001224923 23 1 0.000825233 -0.000121752 -0.001222055 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491349 RMS 0.001940461 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 = 0.000004004 at pt 33 Maximum DWI gradient std dev = 0.012351862 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25546 NET REACTION COORDINATE UP TO THIS POINT = 4.11992 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299333 0.000067 0.361454 2 6 0 -0.400954 -0.778896 -0.806464 3 6 0 -0.400924 0.778713 -0.806643 4 1 0 -2.178418 0.000069 1.453790 5 1 0 -0.454502 -1.232035 -1.815005 6 1 0 -0.454658 1.231608 -1.815285 7 1 0 -3.338648 0.000134 0.001295 8 8 0 -1.651566 1.159668 -0.190645 9 8 0 -1.651743 -1.159631 -0.190651 10 6 0 0.833626 -1.298285 -0.011347 11 6 0 0.729315 -0.770805 1.442690 12 6 0 0.729796 0.771434 1.442372 13 6 0 0.833844 1.298236 -0.011930 14 6 0 2.037274 0.670403 -0.694571 15 6 0 2.037215 -0.670965 -0.694176 16 1 0 0.867455 -2.404915 -0.019362 17 1 0 -0.201622 -1.162000 1.895359 18 1 0 -0.200688 1.163398 1.895287 19 1 0 0.867855 2.404858 -0.020452 20 1 0 2.788921 1.310119 -1.129689 21 1 0 2.788819 -1.311002 -1.128895 22 1 0 1.562032 -1.163683 2.049637 23 1 0 1.563055 1.164025 2.048765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361072 0.000000 3 C 2.361080 1.557609 0.000000 4 H 1.099008 2.979080 2.979149 0.000000 5 H 3.107806 1.106959 2.250061 3.895509 0.000000 6 H 3.107686 2.250052 1.106960 3.895496 2.463643 7 H 1.099950 3.144744 3.144706 1.858999 3.624292 8 O 1.438433 2.387739 1.445229 2.080002 3.129178 9 O 1.438434 1.445219 2.387713 2.080018 2.019197 10 C 3.411763 1.557614 2.543723 3.592319 2.217396 11 C 3.306966 2.517194 2.956001 3.008202 3.496675 12 C 3.307418 2.956245 2.517270 3.008795 4.003368 13 C 3.411958 2.543715 1.557602 3.592673 3.363508 14 C 4.513392 2.838652 2.443174 4.778794 3.329203 15 C 4.513346 2.443138 2.838791 4.778662 2.789213 16 H 3.994685 2.207335 3.516260 4.151080 2.519435 17 H 2.846692 2.736120 3.332702 2.335189 3.719632 18 H 2.847858 3.333478 2.736513 2.336594 4.423663 19 H 3.994991 3.516245 2.207315 4.151648 4.265682 20 H 5.461692 3.826717 3.249901 5.750222 4.177559 21 H 5.461624 3.249885 3.826907 5.750010 3.316039 22 H 4.372004 3.486931 3.972963 3.962363 4.359649 23 H 4.372626 3.972985 3.486980 3.963257 4.973968 6 7 8 9 10 6 H 0.000000 7 H 3.624071 0.000000 8 O 2.019213 2.056114 0.000000 9 O 3.128973 2.056100 2.319299 0.000000 10 C 3.363663 4.369659 3.499979 2.495683 0.000000 11 C 4.003230 4.384095 3.473197 2.913490 1.550271 12 C 3.496716 4.384501 2.913478 3.473831 2.531366 13 C 2.217379 4.369775 2.495677 3.500171 2.596521 14 C 2.789387 5.462054 3.755112 4.148712 2.406511 15 C 3.329580 5.462047 4.148719 3.755096 1.519346 16 H 4.265867 4.845203 4.368187 2.815392 1.107176 17 H 4.422926 3.844343 3.441496 2.540531 2.173900 18 H 3.719879 3.845411 2.540900 3.442842 3.280997 19 H 2.519322 4.845393 2.815483 4.368401 3.703312 20 H 3.316175 6.367283 4.541185 5.167297 3.446395 21 H 4.178055 6.367281 5.167354 4.541124 2.252078 22 H 4.974142 5.437540 4.554562 3.917558 2.190057 23 H 4.359658 5.438150 3.917750 4.555139 3.292279 11 12 13 14 15 11 C 0.000000 12 C 1.542239 0.000000 13 C 2.531358 1.550271 0.000000 14 C 2.890627 2.507236 1.519348 0.000000 15 C 2.507342 2.890449 2.406515 1.341368 0.000000 16 H 2.197042 3.499258 3.703311 3.358863 2.197792 17 H 1.106610 2.193377 3.280656 3.883052 3.458207 18 H 2.193374 1.106602 2.173917 3.458162 3.883094 19 H 3.499259 2.197041 1.107177 2.197798 3.358868 20 H 3.897352 3.338514 2.252077 1.078674 2.163199 21 H 3.338625 3.897118 3.446399 2.163197 1.078674 22 H 1.102795 2.192274 3.292622 3.334727 2.827911 23 H 2.192263 1.102797 2.190029 2.827445 3.334028 16 17 18 19 20 16 H 0.000000 17 H 2.520698 0.000000 18 H 4.188039 2.325398 0.000000 19 H 4.809773 4.187671 2.520529 0.000000 20 H 4.327393 4.919922 4.255557 2.473733 0.000000 21 H 2.473731 4.255708 4.919907 4.327397 2.621122 22 H 2.510747 1.770390 2.923407 4.183496 4.211065 23 H 4.183102 2.923698 1.770408 2.510902 3.409789 21 22 23 21 H 0.000000 22 H 3.410246 0.000000 23 H 4.210200 2.327708 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): 1.9929426 1.1775691 1.0774695 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 388.8289606249 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= 0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 -0.000019 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) = -0.113073525243 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=9.01D-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=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-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 0.001691809 0.000000518 -0.000132698 2 6 -0.000415820 0.000179439 -0.000910062 3 6 -0.000412283 -0.000180457 -0.000910875 4 1 0.000183876 0.000000158 -0.000015107 5 1 -0.000031852 0.000139185 -0.000114637 6 1 -0.000031469 -0.000139520 -0.000114681 7 1 0.000138623 0.000000107 0.000000443 8 8 0.001389234 0.000459388 0.000026861 9 8 0.001385685 -0.000460388 0.000030489 10 6 -0.002629629 -0.001045896 -0.000904609 11 6 0.001486620 -0.000222920 -0.000921689 12 6 0.001474466 0.000220355 -0.000923915 13 6 -0.002624661 0.001047244 -0.000904263 14 6 -0.001350632 0.000175612 0.002465085 15 6 -0.001356894 -0.000173097 0.002461275 16 1 -0.000340203 -0.000082143 -0.000119943 17 1 0.000520391 -0.000021623 0.000307370 18 1 0.000517081 0.000020494 0.000305688 19 1 -0.000339722 0.000082232 -0.000119785 20 1 0.000023111 -0.000148528 0.000819393 21 1 0.000022250 0.000148563 0.000818517 22 1 0.000351114 0.000134833 -0.000572594 23 1 0.000348906 -0.000133555 -0.000570260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629629 RMS 0.000870932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000694 at pt 31 Maximum DWI gradient std dev = 0.025697214 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25136 NET REACTION COORDINATE UP TO THIS POINT = 4.37128 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292849 0.000074 0.362947 2 6 0 -0.403996 -0.778683 -0.812985 3 6 0 -0.403950 0.778495 -0.813171 4 1 0 -2.166415 0.000082 1.454687 5 1 0 -0.458505 -1.229671 -1.822498 6 1 0 -0.458636 1.229231 -1.822786 7 1 0 -3.333639 0.000146 0.007058 8 8 0 -1.648980 1.160867 -0.190850 9 8 0 -1.649171 -1.160829 -0.190840 10 6 0 0.823271 -1.301808 -0.015473 11 6 0 0.736936 -0.771407 1.438764 12 6 0 0.737341 0.772027 1.438441 13 6 0 0.823505 1.301761 -0.016049 14 6 0 2.033090 0.670643 -0.681989 15 6 0 2.033005 -0.671199 -0.681619 16 1 0 0.851659 -2.408549 -0.025254 17 1 0 -0.182267 -1.163999 1.911404 18 1 0 -0.181495 1.165300 1.911214 19 1 0 0.852080 2.408493 -0.026334 20 1 0 2.797892 1.308393 -1.096056 21 1 0 2.797738 -1.309270 -1.095320 22 1 0 1.584654 -1.160457 2.028190 23 1 0 1.585473 1.160868 2.027410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357338 0.000000 3 C 2.357357 1.557179 0.000000 4 H 1.099037 2.975724 2.975800 0.000000 5 H 3.106969 1.107013 2.248210 3.894764 0.000000 6 H 3.106862 2.248201 1.107013 3.894759 2.458902 7 H 1.099956 3.140360 3.140331 1.859581 3.622999 8 O 1.438297 2.387235 1.443464 2.079171 3.129564 9 O 1.438296 1.443455 2.387226 2.079186 2.021072 10 C 3.398279 1.554306 2.543630 3.576941 2.216640 11 C 3.306381 2.524312 2.962267 3.004146 3.503557 12 C 3.306758 2.962477 2.524350 3.004657 4.008810 13 C 3.398483 2.543642 1.554302 3.577297 3.363770 14 C 4.500589 2.838501 2.442950 4.759293 3.334665 15 C 4.500527 2.442905 2.838604 4.759155 2.796626 16 H 3.979961 2.203100 3.514914 4.135275 2.517215 17 H 2.864846 2.760422 3.353467 2.345319 3.744682 18 H 2.865781 3.354078 2.760684 2.346499 4.444460 19 H 3.980276 3.514917 2.203092 4.135840 4.263809 20 H 5.454909 3.832506 3.257700 5.732566 4.192088 21 H 5.454814 3.257658 3.832647 5.732343 3.337400 22 H 4.376630 3.488947 3.973337 3.968157 4.359711 23 H 4.377129 3.973372 3.488970 3.968891 4.971348 6 7 8 9 10 6 H 0.000000 7 H 3.622792 0.000000 8 O 2.021091 2.055363 0.000000 9 O 3.129378 2.055349 2.321695 0.000000 10 C 3.363900 4.356087 3.493930 2.482660 0.000000 11 C 4.008697 4.383453 3.475905 2.915607 1.550350 12 C 3.503570 4.383782 2.915530 3.476482 2.534174 13 C 2.216629 4.356212 2.482657 3.494142 2.603568 14 C 2.796808 5.452168 3.746888 4.141806 2.408000 15 C 3.334993 5.452143 4.141779 3.746869 1.518181 16 H 4.263970 4.829035 4.361347 2.799710 1.107149 17 H 4.443885 3.861725 3.460596 2.563445 2.177832 18 H 3.744817 3.862565 2.563631 3.461731 3.287597 19 H 2.517116 4.829233 2.799810 4.361579 3.710428 20 H 3.337571 6.365850 4.540466 5.166511 3.446728 21 H 4.192513 6.365815 5.166521 4.540388 2.250476 22 H 4.971485 5.442571 4.557309 3.921953 2.185461 23 H 4.359709 5.443047 3.922035 4.557831 3.289239 11 12 13 14 15 11 C 0.000000 12 C 1.543434 0.000000 13 C 2.534166 1.550350 0.000000 14 C 2.873520 2.487060 1.518183 0.000000 15 C 2.487140 2.873378 2.407996 1.341842 0.000000 16 H 2.199260 3.503075 3.710428 3.362811 2.201086 17 H 1.105645 2.194896 3.287344 3.872907 3.445875 18 H 2.194893 1.105639 2.177841 3.445834 3.872922 19 H 3.503075 2.199262 1.107149 2.201089 3.362810 20 H 3.872779 3.310171 2.250480 1.078471 2.162312 21 H 3.310254 3.872593 3.446724 2.162310 1.078470 22 H 1.103363 2.190944 3.289495 3.301377 2.789885 23 H 2.190937 1.103363 2.185445 2.789538 3.300847 16 17 18 19 20 16 H 0.000000 17 H 2.523599 0.000000 18 H 4.194009 2.329300 0.000000 19 H 4.817042 4.193734 2.523469 0.000000 20 H 4.330138 4.902947 4.235669 2.478046 0.000000 21 H 2.478039 4.235791 4.902915 4.330136 2.617663 22 H 2.512299 1.770779 2.922688 4.182719 4.162701 23 H 4.182421 2.922904 1.770789 2.512429 3.353768 21 22 23 21 H 0.000000 22 H 3.354107 0.000000 23 H 4.162044 2.321325 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): 1.9944550 1.1819517 1.0791279 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 389.0036755068 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= 0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 -0.000088 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) = -0.113525144439 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=9.08D-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=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 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 0.000542422 0.000001157 0.000396096 2 6 -0.000355805 0.000021954 -0.000709011 3 6 -0.000354376 -0.000022525 -0.000709989 4 1 0.000125253 0.000000161 0.000017179 5 1 -0.000043361 -0.000001879 -0.000051879 6 1 -0.000043111 0.000001755 -0.000051992 7 1 0.000026537 0.000000142 0.000106066 8 8 0.000012412 0.000058546 -0.000137965 9 8 0.000010474 -0.000057557 -0.000135052 10 6 -0.000745753 -0.000187466 -0.000371777 11 6 0.000689856 -0.000097430 -0.000243447 12 6 0.000680299 0.000095256 -0.000244407 13 6 -0.000744925 0.000187010 -0.000371525 14 6 -0.000067486 0.000079330 0.001135195 15 6 -0.000069506 -0.000078952 0.001132046 16 1 -0.000099950 -0.000001125 -0.000040117 17 1 0.000237951 0.000020977 0.000056681 18 1 0.000234878 -0.000021616 0.000056144 19 1 -0.000099830 0.000001135 -0.000040049 20 1 -0.000024555 -0.000079940 0.000305361 21 1 -0.000024573 0.000079711 0.000304520 22 1 0.000056929 0.000045031 -0.000202010 23 1 0.000056220 -0.000043673 -0.000200066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135195 RMS 0.000326411 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038465427 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25374 NET REACTION COORDINATE UP TO THIS POINT = 4.62502 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282822 0.000106 0.375113 2 6 0 -0.407277 -0.778574 -0.819142 3 6 0 -0.407214 0.778373 -0.819354 4 1 0 -2.129573 0.000142 1.463741 5 1 0 -0.462160 -1.230432 -1.828135 6 1 0 -0.462231 1.229953 -1.828462 7 1 0 -3.331991 0.000177 0.044295 8 8 0 -1.652285 1.159947 -0.196332 9 8 0 -1.652486 -1.159879 -0.196252 10 6 0 0.817353 -1.302459 -0.019122 11 6 0 0.741117 -0.771733 1.435871 12 6 0 0.741352 0.772313 1.435553 13 6 0 0.817578 1.302395 -0.019674 14 6 0 2.034348 0.670734 -0.670963 15 6 0 2.034250 -0.671289 -0.670647 16 1 0 0.842655 -2.409246 -0.030380 17 1 0 -0.171315 -1.165316 1.919081 18 1 0 -0.170903 1.166373 1.918701 19 1 0 0.843071 2.409173 -0.031420 20 1 0 2.807703 1.307897 -1.069359 21 1 0 2.807512 -1.308753 -1.068737 22 1 0 1.596328 -1.159338 2.015723 23 1 0 1.596752 1.159898 2.015135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355899 0.000000 3 C 2.355920 1.556947 0.000000 4 H 1.099361 2.963825 2.963897 0.000000 5 H 3.111806 1.106912 2.248545 3.889862 0.000000 6 H 3.111723 2.248540 1.106911 3.889868 2.460386 7 H 1.100089 3.147369 3.147348 1.860278 3.640923 8 O 1.438526 2.386588 1.443591 2.080575 3.129391 9 O 1.438522 1.443583 2.386583 2.080585 2.021113 10 C 3.385733 1.553771 2.543580 3.546834 2.216950 11 C 3.296233 2.530601 2.967749 2.972781 3.508848 12 C 3.296433 2.967870 2.530582 2.973089 4.013862 13 C 3.385896 2.543590 1.553770 3.547123 3.365037 14 C 4.492436 2.843235 2.448434 4.727039 3.344552 15 C 4.492382 2.448390 2.843304 4.726929 2.807932 16 H 3.967116 2.200810 3.513626 4.107516 2.514770 17 H 2.863653 2.775448 3.366393 2.323876 3.759050 18 H 2.864096 3.366672 2.775488 2.324538 4.457386 19 H 3.967377 3.513632 2.200809 4.107987 4.263630 20 H 5.450712 3.840842 3.267811 5.701185 4.208427 21 H 5.450625 3.267760 3.840931 5.701005 3.357614 22 H 4.368492 3.492259 3.975747 3.940992 4.360925 23 H 4.368739 3.975793 3.492244 3.941392 4.972275 6 7 8 9 10 6 H 0.000000 7 H 3.640755 0.000000 8 O 2.021133 2.055330 0.000000 9 O 3.129236 2.055317 2.319826 0.000000 10 C 3.365139 4.349476 3.491985 2.480284 0.000000 11 C 4.013810 4.372932 3.481931 2.922981 1.550642 12 C 3.508824 4.373090 2.922808 3.482329 2.535062 13 C 2.216951 4.349573 2.480266 3.492161 2.604854 14 C 2.808102 5.455166 3.749115 4.143578 2.408208 15 C 3.344798 5.455140 4.143541 3.749106 1.517794 16 H 4.263754 4.820640 4.357913 2.795382 1.107133 17 H 4.457132 3.855265 3.474923 2.582349 2.180116 18 H 3.759009 3.855631 2.582227 3.475566 3.290432 19 H 2.514703 4.820803 2.795454 4.358108 3.711741 20 H 3.357794 6.375437 4.547038 5.171607 3.446513 21 H 4.208733 6.375393 5.171591 4.546974 2.249991 22 H 4.972337 5.433170 4.563524 3.930347 2.183548 23 H 4.360913 5.433385 3.930245 4.563895 3.287684 11 12 13 14 15 11 C 0.000000 12 C 1.544046 0.000000 13 C 2.535047 1.550640 0.000000 14 C 2.862151 2.473776 1.517796 0.000000 15 C 2.473803 2.862106 2.408212 1.342022 0.000000 16 H 2.200376 3.504504 3.711742 3.364039 2.202348 17 H 1.104957 2.195715 3.290331 3.865793 3.437335 18 H 2.195714 1.104954 2.180113 3.437317 3.865802 19 H 3.504497 2.200379 1.107133 2.202345 3.364039 20 H 3.856399 3.291085 2.249992 1.078320 2.162031 21 H 3.291116 3.856336 3.446515 2.162030 1.078318 22 H 1.103563 2.190630 3.287769 3.280138 2.765240 23 H 2.190629 1.103561 2.183545 2.765122 3.279950 16 17 18 19 20 16 H 0.000000 17 H 2.525054 0.000000 18 H 4.196579 2.331689 0.000000 19 H 4.818419 4.196475 2.525008 0.000000 20 H 4.331056 4.891022 4.221448 2.479899 0.000000 21 H 2.479905 4.221497 4.891011 4.331054 2.616651 22 H 2.513331 1.770293 2.922577 4.182398 4.131876 23 H 4.182294 2.922654 1.770295 2.513386 3.316988 21 22 23 21 H 0.000000 22 H 3.317104 0.000000 23 H 4.131640 2.319236 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): 1.9962080 1.1829068 1.0794608 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 389.0512368300 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= 0.000870 -0.000001 0.000797 Rot= 1.000000 0.000000 -0.000175 -0.000001 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) = -0.113645445969 A.U. after 11 cycles NFock= 10 Conv=0.24D-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=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-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 0.000286363 0.000001165 0.000318591 2 6 -0.000020166 -0.000001160 -0.000068091 3 6 -0.000019824 0.000000837 -0.000068717 4 1 0.000069561 0.000000188 -0.000162734 5 1 0.000001794 0.000000011 -0.000005371 6 1 0.000001965 -0.000000100 -0.000005479 7 1 0.000182176 0.000000115 0.000129527 8 8 -0.000185003 -0.000140294 -0.000152705 9 8 -0.000184518 0.000141045 -0.000149600 10 6 -0.000008689 0.000009409 -0.000024974 11 6 -0.000039531 -0.000019515 0.000011342 12 6 -0.000042490 0.000017023 0.000010865 13 6 -0.000009022 -0.000010018 -0.000024964 14 6 0.000037090 0.000035817 0.000074890 15 6 0.000037064 -0.000035031 0.000073846 16 1 -0.000000199 0.000007603 -0.000000926 17 1 0.000029603 0.000006701 -0.000010793 18 1 0.000027634 -0.000006680 -0.000010372 19 1 -0.000000276 -0.000007593 -0.000000837 20 1 -0.000053502 -0.000035451 0.000051075 21 1 -0.000053102 0.000035197 0.000050653 22 1 -0.000028837 0.000008937 -0.000018215 23 1 -0.000028090 -0.000008209 -0.000017011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318591 RMS 0.000082407 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 = 0.000000232 at pt 16 Maximum DWI gradient std dev = 0.136870611 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22588 NET REACTION COORDINATE UP TO THIS POINT = 4.85090 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267116 0.000172 0.391968 2 6 0 -0.407243 -0.778847 -0.822338 3 6 0 -0.407159 0.778619 -0.822593 4 1 0 -2.076026 0.000300 1.474967 5 1 0 -0.460197 -1.231231 -1.831102 6 1 0 -0.460120 1.230678 -1.831502 7 1 0 -3.327027 0.000203 0.097345 8 8 0 -1.655857 1.157949 -0.205020 9 8 0 -1.656018 -1.157837 -0.204721 10 6 0 0.815499 -1.302418 -0.019243 11 6 0 0.737832 -0.771838 1.435786 12 6 0 0.737953 0.772306 1.435499 13 6 0 0.815677 1.302325 -0.019730 14 6 0 2.034321 0.670768 -0.667531 15 6 0 2.034234 -0.671273 -0.667273 16 1 0 0.840790 -2.409208 -0.030492 17 1 0 -0.173760 -1.166421 1.919357 18 1 0 -0.173572 1.167212 1.918934 19 1 0 0.841123 2.409107 -0.031400 20 1 0 2.808820 1.307954 -1.063269 21 1 0 2.808649 -1.308713 -1.062764 22 1 0 1.593235 -1.158970 2.015746 23 1 0 1.593424 1.159522 2.015301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353835 0.000000 3 C 2.353844 1.557466 0.000000 4 H 1.099728 2.944405 2.944432 0.000000 5 H 3.118229 1.106824 2.249311 3.880421 0.000000 6 H 3.118204 2.249310 1.106824 3.880427 2.461909 7 H 1.100098 3.158777 3.158773 1.860873 3.667977 8 O 1.438916 2.385643 1.443791 2.083038 3.127607 9 O 1.438911 1.443788 2.385640 2.083036 2.020022 10 C 3.371698 1.553765 2.543812 3.505803 2.217047 11 C 3.273418 2.531871 2.969040 2.918138 3.509825 12 C 3.273467 2.969070 2.531857 2.918223 4.015022 13 C 3.371752 2.543814 1.553765 3.505900 3.365684 14 C 4.480469 2.843692 2.448776 4.683458 3.345761 15 C 4.480451 2.448760 2.843714 4.683421 2.808956 16 H 3.955080 2.200610 3.513836 4.071849 2.514436 17 H 2.841830 2.778781 3.369859 2.275377 3.761939 18 H 2.841925 3.369914 2.778765 2.275549 4.460656 19 H 3.955169 3.513837 2.200610 4.072008 4.264320 20 H 5.439957 3.841334 3.268125 5.658120 4.209929 21 H 5.439928 3.268107 3.841361 5.658060 3.358824 22 H 4.345408 3.493011 3.976430 3.885850 4.361197 23 H 4.345466 3.976448 3.493002 3.885952 4.972713 6 7 8 9 10 6 H 0.000000 7 H 3.667925 0.000000 8 O 2.020029 2.055386 0.000000 9 O 3.127554 2.055377 2.315786 0.000000 10 C 3.365718 4.344069 3.492208 2.482680 0.000000 11 C 4.015012 4.348626 3.485121 2.927588 1.550695 12 C 3.509811 4.348662 2.927516 3.485235 2.535107 13 C 2.217049 4.344103 2.482672 3.492262 2.604742 14 C 2.809015 5.456991 3.750823 4.144465 2.408166 15 C 3.345840 5.456981 4.144454 3.750820 1.517762 16 H 4.264360 4.815838 4.357558 2.798273 1.107136 17 H 4.460608 3.824113 3.480271 2.590148 2.180664 18 H 3.761901 3.824184 2.590065 3.480432 3.291483 19 H 2.514417 4.815898 2.798294 4.357619 3.711633 20 H 3.358887 6.380114 4.548894 5.172234 3.446354 21 H 4.210025 6.380097 5.172229 4.548873 2.249805 22 H 4.972725 5.406748 4.566893 3.935494 2.183261 23 H 4.361192 5.406794 3.935436 4.567004 3.287200 11 12 13 14 15 11 C 0.000000 12 C 1.544144 0.000000 13 C 2.535101 1.550695 0.000000 14 C 2.861107 2.472572 1.517762 0.000000 15 C 2.472575 2.861103 2.408169 1.342041 0.000000 16 H 2.200352 3.504531 3.711633 3.364013 2.202321 17 H 1.104779 2.196361 3.291466 3.865601 3.436722 18 H 2.196361 1.104779 2.180662 3.436720 3.865604 19 H 3.504528 2.200353 1.107136 2.202319 3.364014 20 H 3.854841 3.289263 2.249805 1.078176 2.161975 21 H 3.289266 3.854834 3.446356 2.161975 1.078175 22 H 1.103603 2.190439 3.287207 3.277571 2.762411 23 H 2.190440 1.103603 2.183263 2.762400 3.277548 16 17 18 19 20 16 H 0.000000 17 H 2.525023 0.000000 18 H 4.197615 2.333633 0.000000 19 H 4.818315 4.197600 2.525017 0.000000 20 H 4.330942 4.890232 4.219952 2.479743 0.000000 21 H 2.479747 4.219959 4.890232 4.330942 2.616666 22 H 2.513236 1.769637 2.922687 4.181824 4.128400 23 H 4.181813 2.922697 1.769639 2.513246 3.313127 21 22 23 21 H 0.000000 22 H 3.313137 0.000000 23 H 4.128370 2.318492 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): 1.9947659 1.1846695 1.0819783 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 389.1603712997 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= 0.000548 -0.000001 0.000828 Rot= 1.000000 -0.000001 -0.000216 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) = -0.113670900383 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=9.12D-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=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-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=3.28D-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 0.000004956 0.000001729 -0.000019696 2 6 -0.000029053 -0.000007690 -0.000012964 3 6 -0.000029370 0.000008024 -0.000013195 4 1 -0.000034541 0.000000304 -0.000361774 5 1 0.000003467 0.000003657 -0.000000011 6 1 0.000003574 -0.000003756 0.000000070 7 1 0.000366302 0.000000290 0.000086238 8 8 -0.000132077 -0.000211330 0.000149125 9 8 -0.000131150 0.000209248 0.000149326 10 6 -0.000006544 0.000000018 -0.000002122 11 6 0.000005387 -0.000003851 0.000000267 12 6 0.000005356 0.000003296 0.000000322 13 6 -0.000006889 -0.000000145 -0.000001904 14 6 -0.000001146 0.000001378 0.000009245 15 6 -0.000001057 -0.000001081 0.000009013 16 1 0.000000032 0.000000538 -0.000000021 17 1 -0.000005692 -0.000000163 0.000001604 18 1 -0.000005905 0.000000110 0.000001709 19 1 -0.000000023 -0.000000558 0.000000018 20 1 -0.000002132 -0.000001217 0.000002398 21 1 -0.000002066 0.000001210 0.000002326 22 1 -0.000000709 0.000000222 -0.000000004 23 1 -0.000000720 -0.000000234 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366302 RMS 0.000080254 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 = 0.000000730 at pt 25 Maximum DWI gradient std dev = 0.551889389 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25278 NET REACTION COORDINATE UP TO THIS POINT = 5.10368 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342712 0.000061 0.379160 2 6 0 -0.622338 -0.693286 -0.986756 3 6 0 -0.622245 0.693184 -0.986816 4 1 0 -2.199001 0.000043 1.467206 5 1 0 -0.332337 -1.423478 -1.718033 6 1 0 -0.332595 1.423240 -1.718386 7 1 0 -3.384653 0.000125 0.032364 8 8 0 -1.677868 1.165366 -0.178718 9 8 0 -1.678030 -1.165354 -0.178729 10 6 0 1.130284 -1.358628 0.127343 11 6 0 0.721780 -0.770038 1.453132 12 6 0 0.722394 0.770711 1.452928 13 6 0 1.130348 1.358497 0.126584 14 6 0 2.040924 0.708583 -0.680505 15 6 0 2.040908 -0.709146 -0.680081 16 1 0 0.954556 -2.429603 0.029423 17 1 0 -0.270136 -1.160097 1.756611 18 1 0 -0.268925 1.161616 1.757191 19 1 0 0.954820 2.429465 0.028133 20 1 0 2.629960 1.245038 -1.417690 21 1 0 2.629971 -1.246118 -1.416878 22 1 0 1.438156 -1.141264 2.216637 23 1 0 1.439851 1.141580 2.215599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303507 0.000000 3 C 2.303545 1.386471 0.000000 4 H 1.097496 2.998083 2.998137 0.000000 5 H 3.235165 1.073334 2.258093 3.956842 0.000000 6 H 3.235075 2.258078 1.073347 3.956887 2.846718 7 H 1.098138 3.024865 3.024889 1.861328 3.795677 8 O 1.452991 2.285095 1.410786 2.082936 3.298796 9 O 1.453009 1.410759 2.285137 2.082946 2.060819 10 C 3.737800 2.180729 2.919356 3.837363 2.355606 11 C 3.337301 2.786682 3.146548 3.020626 3.405060 12 C 3.337927 3.147006 2.786829 3.021371 3.997738 13 C 3.737820 2.919118 2.180341 3.837607 3.644371 14 C 4.565213 3.025226 2.680771 4.805378 3.354775 15 C 4.565205 2.680892 3.025392 4.805270 2.686988 16 H 4.110664 2.556170 3.642916 4.232649 2.392066 17 H 2.745708 2.804999 3.329418 2.269405 3.485167 18 H 2.747503 3.330887 2.806036 2.271240 4.331733 19 H 4.110833 3.642664 2.555764 4.233155 4.421656 20 H 5.431952 3.810544 3.326715 5.761206 3.998298 21 H 5.431969 3.326881 3.810873 5.761061 2.982854 22 H 4.355905 3.835107 4.227595 3.884988 4.323877 23 H 4.356990 4.227817 3.835200 3.886443 5.019326 6 7 8 9 10 6 H 0.000000 7 H 3.795449 0.000000 8 O 2.060785 2.077368 0.000000 9 O 3.298720 2.077369 2.330720 0.000000 10 C 3.644930 4.715918 3.788131 2.831547 0.000000 11 C 3.997586 4.412994 3.488127 2.928879 1.506993 12 C 3.405294 4.413574 2.929040 3.488938 2.541187 13 C 2.355485 4.715855 2.831358 3.788143 2.717125 14 C 2.687289 5.517878 3.780193 4.194525 2.399010 15 C 3.355393 5.517912 4.194574 3.780209 1.379492 16 H 4.422215 4.973160 4.460580 2.927825 1.089704 17 H 4.330489 3.744244 3.336913 2.393269 2.157569 18 H 3.485991 3.745910 2.394342 3.338885 3.311468 19 H 2.391705 4.973201 2.927760 4.460652 3.793452 20 H 2.983103 6.310945 4.483166 5.089577 3.378644 21 H 3.999147 6.311031 5.089771 4.483124 2.155537 22 H 5.019626 5.416022 4.557178 3.930518 2.123012 23 H 4.324018 5.417127 3.931093 4.558062 3.272260 11 12 13 14 15 11 C 0.000000 12 C 1.540749 0.000000 13 C 2.541125 1.507019 0.000000 14 C 2.911850 2.508768 1.379467 0.000000 15 C 2.508865 2.911732 2.398953 1.417729 0.000000 16 H 2.198929 3.510310 3.793421 3.395939 2.154885 17 H 1.108216 2.192113 3.310840 3.843501 3.388473 18 H 2.192084 1.108196 2.157686 3.388659 3.843875 19 H 3.510235 2.198983 1.089713 2.154815 3.395885 20 H 3.992906 3.479114 2.155572 1.085444 2.170227 21 H 3.479195 3.992772 3.378633 2.170271 1.085451 22 H 1.110830 2.179728 3.272900 3.489799 2.990153 23 H 2.179740 1.110835 2.122930 2.989347 3.488756 16 17 18 19 20 16 H 0.000000 17 H 2.468744 0.000000 18 H 4.168806 2.321713 0.000000 19 H 4.859068 4.168106 2.468732 0.000000 20 H 4.290000 4.926603 4.300042 2.509854 0.000000 21 H 2.509868 4.299889 4.927017 4.290000 2.491157 22 H 2.584103 1.769248 2.903183 4.215836 4.508122 23 H 4.215237 2.903866 1.769310 2.584359 3.824638 21 22 23 21 H 0.000000 22 H 3.825421 0.000000 23 H 4.506925 2.282845 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): 1.8963321 1.0946483 1.0204823 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 383.2055063076 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= -0.006332 0.000001 -0.004125 Rot= 1.000000 0.000001 0.000283 0.000002 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) = -0.643341972511E-02 A.U. after 18 cycles NFock= 17 Conv=0.86D-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=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.29D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-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 -0.000793455 0.000002090 0.000484020 2 6 -0.009021399 0.002837213 -0.007080545 3 6 -0.009032959 -0.002843549 -0.007068012 4 1 -0.000030823 0.000000602 0.000028336 5 1 0.000747168 -0.000111812 0.000958720 6 1 0.000754667 0.000109780 0.000959605 7 1 -0.000051423 -0.000000197 0.000032769 8 8 -0.000372852 0.000294727 0.000623506 9 8 -0.000367489 -0.000286700 0.000622070 10 6 0.010227354 -0.003157002 0.005029825 11 6 -0.000089381 0.000046947 -0.000491589 12 6 -0.000091603 -0.000059635 -0.000517867 13 6 0.010213679 0.003200455 0.005059247 14 6 -0.000537257 0.002746706 0.001026394 15 6 -0.000562764 -0.002788142 0.001058509 16 1 0.000156577 -0.000061850 0.000153924 17 1 -0.000031311 -0.000034711 -0.000277657 18 1 -0.000034101 0.000035966 -0.000287498 19 1 0.000147283 0.000062207 0.000158361 20 1 -0.000441016 -0.000165579 -0.000420646 21 1 -0.000439634 0.000172445 -0.000420866 22 1 -0.000171310 0.000069686 0.000181498 23 1 -0.000177952 -0.000069648 0.000187893 ------------------------------------------------------------------- Cartesian Forces: Max 0.010227354 RMS 0.002909614 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 = 0.000021944 at pt 17 Maximum DWI gradient std dev = 0.030733670 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.25761 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343967 0.000064 0.379889 2 6 0 -0.636565 -0.688036 -0.997624 3 6 0 -0.636484 0.687924 -0.997670 4 1 0 -2.199640 0.000051 1.467768 5 1 0 -0.318089 -1.429112 -1.704462 6 1 0 -0.318255 1.428857 -1.704788 7 1 0 -3.385814 0.000124 0.032996 8 8 0 -1.678452 1.165750 -0.177965 9 8 0 -1.678610 -1.165728 -0.177976 10 6 0 1.146650 -1.363296 0.134903 11 6 0 0.721741 -0.769983 1.452486 12 6 0 0.722338 0.770639 1.452253 13 6 0 1.146728 1.363198 0.134158 14 6 0 2.039803 0.713180 -0.678605 15 6 0 2.039780 -0.713764 -0.678163 16 1 0 0.958287 -2.431625 0.032705 17 1 0 -0.271061 -1.160536 1.751421 18 1 0 -0.269921 1.162031 1.751854 19 1 0 0.958458 2.431497 0.031448 20 1 0 2.622502 1.242507 -1.425883 21 1 0 2.622536 -1.243557 -1.425073 22 1 0 1.434738 -1.140002 2.220638 23 1 0 1.436299 1.140328 2.219680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299183 0.000000 3 C 2.299200 1.375959 0.000000 4 H 1.097410 2.999137 2.999168 0.000000 5 H 3.239019 1.072494 2.254500 3.955476 0.000000 6 H 3.238957 2.254471 1.072506 3.955529 2.857970 7 H 1.098081 3.015645 3.015652 1.861607 3.804263 8 O 1.453595 2.279011 1.409231 2.083010 3.303648 9 O 1.453611 1.409209 2.279024 2.083023 2.061686 10 C 3.755419 2.217757 2.944450 3.851350 2.352245 11 C 3.337963 2.802632 3.158089 3.021201 3.388513 12 C 3.338559 3.158520 2.802742 3.021921 3.985756 13 C 3.755459 2.944253 2.217403 3.851606 3.650098 14 C 4.565784 3.037782 2.695357 4.805033 3.346857 15 C 4.565770 2.695466 3.037960 4.804917 2.669187 16 H 4.115644 2.577835 3.651924 4.236149 2.377376 17 H 2.743179 2.813200 3.332842 2.268665 3.466623 18 H 2.744835 3.334186 2.814077 2.270401 4.320007 19 H 4.115737 3.651653 2.577396 4.236570 4.421229 20 H 5.428654 3.812075 3.333454 5.759337 3.982741 21 H 5.428686 3.333625 3.812414 5.759207 2.959689 22 H 4.355079 3.853800 4.241318 3.882684 4.308411 23 H 4.356081 4.241548 3.853887 3.884026 5.007874 6 7 8 9 10 6 H 0.000000 7 H 3.804089 0.000000 8 O 2.061686 2.078047 0.000000 9 O 3.303573 2.078044 2.331478 0.000000 10 C 3.650552 4.734187 3.804623 2.849389 0.000000 11 C 3.985583 4.413618 3.488030 2.928601 1.506184 12 C 3.388658 4.414171 2.928740 3.488799 2.543448 13 C 2.352066 4.734147 2.849219 3.804659 2.726493 14 C 2.669398 5.518346 3.779004 4.196131 2.402346 15 C 3.347405 5.518374 4.196191 3.779005 1.371367 16 H 4.421738 4.978415 4.465185 2.932594 1.089612 17 H 4.318862 3.741899 3.333899 2.388262 2.159663 18 H 3.467262 3.743433 2.389178 3.335732 3.316395 19 H 2.376931 4.978382 2.932450 4.465201 3.800864 20 H 2.959825 6.306481 4.478994 5.084922 3.377040 21 H 3.983502 6.306582 5.085128 4.478969 2.150838 22 H 5.008093 5.415107 4.556505 3.930260 2.117344 23 H 4.308499 5.416128 3.930779 4.557336 3.270829 11 12 13 14 15 11 C 0.000000 12 C 1.540622 0.000000 13 C 2.543435 1.506190 0.000000 14 C 2.911805 2.505908 1.371383 0.000000 15 C 2.506003 2.911662 2.402328 1.426944 0.000000 16 H 2.198360 3.510738 3.800853 3.400799 2.150815 17 H 1.107948 2.192208 3.315855 3.841344 3.382671 18 H 2.192189 1.107938 2.159699 3.382812 3.841654 19 H 3.510678 2.198384 1.089614 2.150836 3.400805 20 H 3.993496 3.480941 2.150861 1.085426 2.173855 21 H 3.481040 3.993337 3.377037 2.173847 1.085431 22 H 1.111457 2.179099 3.271445 3.493708 2.991789 23 H 2.179099 1.111465 2.117292 2.991109 3.492756 16 17 18 19 20 16 H 0.000000 17 H 2.465958 0.000000 18 H 4.168733 2.322567 0.000000 19 H 4.863122 4.168060 2.465817 0.000000 20 H 4.289095 4.923675 4.297743 2.511285 0.000000 21 H 2.511244 4.297663 4.924025 4.289129 2.486064 22 H 2.585024 1.769275 2.902580 4.216041 4.514891 23 H 4.215473 2.903157 1.769328 2.585307 3.835055 21 22 23 21 H 0.000000 22 H 3.835727 0.000000 23 H 4.513790 2.280331 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): 1.8911674 1.0907196 1.0171214 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 382.9643936560 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= 0.000119 0.000000 0.000184 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) = -0.887586615050E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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 -0.001361277 0.000000805 0.000794743 2 6 -0.014159548 0.004023344 -0.011222191 3 6 -0.014167845 -0.004027723 -0.011220661 4 1 -0.000061572 0.000000229 0.000048258 5 1 0.001039053 -0.000271707 0.001234410 6 1 0.001041396 0.000271634 0.001236414 7 1 -0.000100655 -0.000000019 0.000057135 8 8 -0.000947500 0.000494240 0.001050559 9 8 -0.000947145 -0.000490174 0.001053759 10 6 0.015949141 -0.005013052 0.008024754 11 6 0.000131552 0.000014898 -0.000594767 12 6 0.000118456 -0.000021881 -0.000600995 13 6 0.015968239 0.005021571 0.008025457 14 6 -0.000614775 0.003796392 0.001492240 15 6 -0.000612043 -0.003796280 0.001494948 16 1 0.000411766 -0.000190341 0.000338703 17 1 -0.000074590 -0.000039232 -0.000499542 18 1 -0.000077663 0.000036881 -0.000503733 19 1 0.000410622 0.000189965 0.000338514 20 1 -0.000636351 -0.000238360 -0.000659994 21 1 -0.000635542 0.000237612 -0.000659240 22 1 -0.000334393 0.000125911 0.000384489 23 1 -0.000339326 -0.000124712 0.000386740 ------------------------------------------------------------------- Cartesian Forces: Max 0.015968239 RMS 0.004543885 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 = 0.000016853 at pt 45 Maximum DWI gradient std dev = 0.018791914 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.51520 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345398 0.000064 0.380704 2 6 0 -0.650949 -0.683927 -1.008960 3 6 0 -0.650876 0.683811 -1.009006 4 1 0 -2.200465 0.000053 1.468406 5 1 0 -0.305888 -1.434039 -1.692273 6 1 0 -0.306029 1.433792 -1.692585 7 1 0 -3.387168 0.000124 0.033721 8 8 0 -1.679321 1.166134 -0.177142 9 8 0 -1.679479 -1.166110 -0.177150 10 6 0 1.162825 -1.368321 0.142997 11 6 0 0.722013 -0.769985 1.452001 12 6 0 0.722599 0.770635 1.451765 13 6 0 1.162921 1.368231 0.142253 14 6 0 2.039235 0.716922 -0.677099 15 6 0 2.039213 -0.717507 -0.676653 16 1 0 0.964423 -2.434408 0.037383 17 1 0 -0.272200 -1.160892 1.745094 18 1 0 -0.271096 1.162362 1.745489 19 1 0 0.964586 2.434279 0.036122 20 1 0 2.615315 1.239959 -1.433933 21 1 0 2.615358 -1.241018 -1.433115 22 1 0 1.430361 -1.138468 2.225970 23 1 0 1.431876 1.138810 2.225038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295685 0.000000 3 C 2.295693 1.367737 0.000000 4 H 1.097315 3.001029 3.001053 0.000000 5 H 3.242451 1.071752 2.251923 3.954230 0.000000 6 H 3.242395 2.251898 1.071761 3.954283 2.867831 7 H 1.098036 3.006993 3.006992 1.861877 3.811846 8 O 1.454156 2.274246 1.407953 2.083066 3.307997 9 O 1.454170 1.407936 2.274251 2.083079 2.062556 10 C 3.773143 2.255033 2.971173 3.865344 2.351521 11 C 3.339111 2.819355 3.170947 3.022269 3.374020 12 C 3.339694 3.171364 2.819462 3.022975 3.975342 13 C 3.773200 2.970987 2.254703 3.865612 3.657267 14 C 4.567038 3.051163 2.710711 4.805429 3.340181 15 C 4.567025 2.710816 3.051348 4.805314 2.654129 16 H 4.123037 2.601623 3.664343 4.241574 2.367728 17 H 2.739987 2.820596 3.336374 2.267721 3.448368 18 H 2.741588 3.337673 2.821434 2.269406 4.308215 19 H 4.123122 3.664063 2.601183 4.241986 4.423273 20 H 5.425764 3.814501 3.340339 5.757836 3.968682 21 H 5.425802 3.340512 3.814855 5.757711 2.939064 22 H 4.354034 3.873400 4.256444 3.879824 4.295876 23 H 4.355010 4.256674 3.873489 3.881129 4.998470 6 7 8 9 10 6 H 0.000000 7 H 3.811687 0.000000 8 O 2.062556 2.078650 0.000000 9 O 3.307930 2.078646 2.332244 0.000000 10 C 3.657694 4.752580 3.821485 2.867417 0.000000 11 C 3.975163 4.414743 3.488420 2.928860 1.505262 12 C 3.374135 4.415283 2.928989 3.489173 2.545939 13 C 2.351328 4.752558 2.867263 3.821537 2.736552 14 C 2.654312 5.519503 3.778810 4.198165 2.406011 15 C 3.340712 5.519532 4.198226 3.778812 1.365079 16 H 4.423778 4.986311 4.472058 2.940208 1.089523 17 H 4.307106 3.738955 3.330170 2.382328 2.160796 18 H 3.448949 3.740435 2.383196 3.331947 3.320914 19 H 2.367249 4.986269 2.940054 4.472066 3.809264 20 H 2.939170 6.302460 4.475363 5.080741 3.376324 21 H 3.969438 6.302568 5.080957 4.475343 2.147135 22 H 4.998664 5.413957 4.555904 3.930249 2.112625 23 H 4.295939 5.414948 3.930746 4.556720 3.270014 11 12 13 14 15 11 C 0.000000 12 C 1.540620 0.000000 13 C 2.545939 1.505266 0.000000 14 C 2.911878 2.503692 1.365088 0.000000 15 C 2.503785 2.911735 2.405992 1.434429 0.000000 16 H 2.197775 3.511589 3.809260 3.405376 2.147737 17 H 1.107778 2.192364 3.320411 3.838741 3.376992 18 H 2.192342 1.107769 2.160822 3.377125 3.839037 19 H 3.511533 2.197798 1.089523 2.147760 3.405382 20 H 3.994131 3.482799 2.147153 1.085465 2.176474 21 H 3.482890 3.993973 3.376321 2.176467 1.085469 22 H 1.112008 2.178301 3.270617 3.498715 2.995518 23 H 2.178300 1.112016 2.112572 2.994874 3.497796 16 17 18 19 20 16 H 0.000000 17 H 2.463201 0.000000 18 H 4.169039 2.323254 0.000000 19 H 4.868688 4.168390 2.463051 0.000000 20 H 4.288495 4.920167 4.294894 2.512443 0.000000 21 H 2.512396 4.294814 4.920506 4.288534 2.480977 22 H 2.585821 1.769310 2.901661 4.216266 4.522822 23 H 4.215713 2.902215 1.769360 2.586107 3.846924 21 22 23 21 H 0.000000 22 H 3.847549 0.000000 23 H 4.521758 2.277279 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): 1.8852751 1.0863259 1.0134158 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 382.6749072190 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= 0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 0.000018 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) = -0.120536043064E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.63D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-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 -0.001787708 0.000000597 0.001008321 2 6 -0.016626966 0.003579369 -0.013488152 3 6 -0.016636359 -0.003583399 -0.013488598 4 1 -0.000091925 0.000000225 0.000064319 5 1 0.000993093 -0.000299524 0.001201612 6 1 0.000995276 0.000300100 0.001203156 7 1 -0.000139967 0.000000004 0.000075880 8 8 -0.001590604 0.000579162 0.001311008 9 8 -0.001590902 -0.000576857 0.001315190 10 6 0.018417065 -0.006089105 0.009778355 11 6 0.000549912 -0.000045655 -0.000431543 12 6 0.000536014 0.000040078 -0.000435460 13 6 0.018435872 0.006097519 0.009780610 14 6 -0.000179352 0.003601764 0.001359267 15 6 -0.000179295 -0.003602476 0.001363262 16 1 0.000744983 -0.000311917 0.000543184 17 1 -0.000108932 -0.000030196 -0.000685474 18 1 -0.000112237 0.000027833 -0.000688742 19 1 0.000744525 0.000311940 0.000542864 20 1 -0.000696575 -0.000259814 -0.000748231 21 1 -0.000695626 0.000258960 -0.000747497 22 1 -0.000488035 0.000168151 0.000582077 23 1 -0.000492257 -0.000166758 0.000584593 ------------------------------------------------------------------- Cartesian Forces: Max 0.018435872 RMS 0.005306303 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 = 0.000011150 at pt 45 Maximum DWI gradient std dev = 0.010340790 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.77280 # 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 -2.347017 0.000065 0.381594 2 6 0 -0.665404 -0.680895 -1.020676 3 6 0 -0.665339 0.680775 -1.020722 4 1 0 -2.201499 0.000056 1.469119 5 1 0 -0.296291 -1.438175 -1.682106 6 1 0 -0.296411 1.437935 -1.682405 7 1 0 -3.388747 0.000124 0.034565 8 8 0 -1.680513 1.166508 -0.176278 9 8 0 -1.680672 -1.166483 -0.176283 10 6 0 1.178794 -1.373557 0.151486 11 6 0 0.722649 -0.770040 1.451754 12 6 0 0.723223 0.770685 1.451515 13 6 0 1.178906 1.373473 0.150744 14 6 0 2.039168 0.719875 -0.675964 15 6 0 2.039146 -0.720460 -0.675515 16 1 0 0.973444 -2.438006 0.043674 17 1 0 -0.273534 -1.161098 1.737628 18 1 0 -0.272464 1.162544 1.737993 19 1 0 0.973605 2.437878 0.042410 20 1 0 2.608546 1.237524 -1.441644 21 1 0 2.608599 -1.238592 -1.440818 22 1 0 1.424954 -1.136755 2.232689 23 1 0 1.426429 1.137112 2.231782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293009 0.000000 3 C 2.293011 1.361670 0.000000 4 H 1.097217 3.003725 3.003744 0.000000 5 H 3.245438 1.071078 2.250239 3.953296 0.000000 6 H 3.245389 2.250219 1.071085 3.953349 2.876110 7 H 1.098012 2.998985 2.998977 1.862123 3.818238 8 O 1.454661 2.270760 1.406983 2.083115 3.311792 9 O 1.454674 1.406969 2.270758 2.083128 2.063451 10 C 3.790928 2.292338 2.999197 3.879350 2.354169 11 C 3.340831 2.836820 3.185046 3.023903 3.362399 12 C 3.341401 3.185451 2.836925 3.024596 3.967122 13 C 3.791000 2.999022 2.292031 3.879630 3.666185 14 C 4.568936 3.065240 2.726674 4.806535 3.335247 15 C 4.568924 2.726774 3.065432 4.806420 2.642463 16 H 4.133260 2.627946 3.680400 4.249271 2.364362 17 H 2.736139 2.827082 3.339836 2.266589 3.431016 18 H 2.737691 3.341097 2.827891 2.268227 4.296672 19 H 4.133342 3.680115 2.627508 4.249678 4.428361 20 H 5.423386 3.817892 3.347458 5.756771 3.956674 21 H 5.423429 3.347632 3.818262 5.756651 2.921718 22 H 4.352778 3.893814 4.272871 3.876408 4.287092 23 H 4.353731 4.273102 3.893909 3.877682 4.991833 6 7 8 9 10 6 H 0.000000 7 H 3.818092 0.000000 8 O 2.063451 2.079175 0.000000 9 O 3.311733 2.079170 2.332991 0.000000 10 C 3.666589 4.771069 3.838619 2.885630 0.000000 11 C 3.966937 4.416464 3.489397 2.929782 1.504327 12 C 3.362488 4.416990 2.929902 3.490137 2.548607 13 C 2.353965 4.771063 2.885490 3.838686 2.747030 14 C 2.642625 5.521336 3.779576 4.200623 2.409849 15 C 3.335765 5.521365 4.200684 3.779578 1.360394 16 H 4.428860 4.997326 4.481561 2.951183 1.089424 17 H 4.295593 3.735426 3.325714 2.375525 2.161074 18 H 3.431550 3.736859 2.376353 3.327443 3.324901 19 H 2.363855 4.997281 2.951025 4.481566 3.818513 20 H 2.921799 6.299038 4.472385 5.077182 3.376388 21 H 3.957429 6.299152 5.077405 4.472369 2.144292 22 H 4.992002 5.412574 4.555443 3.930513 2.109046 23 H 4.287136 5.413541 3.930993 4.556249 3.269926 11 12 13 14 15 11 C 0.000000 12 C 1.540725 0.000000 13 C 2.548616 1.504329 0.000000 14 C 2.912087 2.502091 1.360400 0.000000 15 C 2.502178 2.911945 2.409829 1.440335 0.000000 16 H 2.197203 3.512880 3.818514 3.409671 2.145441 17 H 1.107714 2.192526 3.324429 3.835632 3.371336 18 H 2.192502 1.107707 2.161093 3.371467 3.835918 19 H 3.512829 2.197226 1.089423 2.145465 3.409677 20 H 3.994831 3.484645 2.144307 1.085550 2.178273 21 H 3.484727 3.994675 3.376385 2.178267 1.085553 22 H 1.112462 2.177381 3.270516 3.504938 3.001363 23 H 2.177379 1.112469 2.108993 3.000754 3.504051 16 17 18 19 20 16 H 0.000000 17 H 2.460676 0.000000 18 H 4.169768 2.323642 0.000000 19 H 4.875884 4.169142 2.460522 0.000000 20 H 4.288269 4.916049 4.291379 2.513225 0.000000 21 H 2.513174 4.291295 4.916383 4.288310 2.476116 22 H 2.586291 1.769332 2.900470 4.216520 4.531977 23 H 4.215980 2.901006 1.769382 2.586579 3.860252 21 22 23 21 H 0.000000 22 H 3.860834 0.000000 23 H 4.530948 2.273868 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): 1.8787224 1.0814705 1.0093913 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 382.3372981411 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= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 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) = -0.155333119876E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-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 -0.002083284 0.000000461 0.001130043 2 6 -0.017422345 0.002739813 -0.014420579 3 6 -0.017431177 -0.002742967 -0.014422403 4 1 -0.000115941 0.000000221 0.000074680 5 1 0.000772158 -0.000268322 0.000999946 6 1 0.000774062 0.000268918 0.001001424 7 1 -0.000170772 0.000000006 0.000093423 8 8 -0.002176576 0.000570260 0.001397171 9 8 -0.002176971 -0.000569156 0.001401869 10 6 0.019075608 -0.006437265 0.010521651 11 6 0.001013778 -0.000107869 -0.000137892 12 6 0.000999816 0.000103520 -0.000139962 13 6 0.019093898 0.006444884 0.010524003 14 6 0.000274597 0.002986870 0.001086705 15 6 0.000273978 -0.002987846 0.001089988 16 1 0.001074332 -0.000409975 0.000728624 17 1 -0.000129887 -0.000011528 -0.000825905 18 1 -0.000133175 0.000009182 -0.000828592 19 1 0.001074384 0.000410120 0.000728278 20 1 -0.000676895 -0.000253047 -0.000741341 21 1 -0.000675992 0.000252170 -0.000740644 22 1 -0.000614882 0.000186627 0.000738509 23 1 -0.000618715 -0.000185076 0.000741005 ------------------------------------------------------------------- Cartesian Forces: Max 0.019093898 RMS 0.005550760 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 = 0.000006722 at pt 34 Maximum DWI gradient std dev = 0.007210208 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 1.03041 # 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 -2.348817 0.000065 0.382546 2 6 0 -0.679850 -0.678696 -1.032621 3 6 0 -0.679792 0.678574 -1.032670 4 1 0 -2.202715 0.000058 1.469895 5 1 0 -0.289505 -1.441530 -1.674226 6 1 0 -0.289606 1.441297 -1.674512 7 1 0 -3.390562 0.000124 0.035568 8 8 0 -1.682019 1.166847 -0.175419 9 8 0 -1.682178 -1.166822 -0.175422 10 6 0 1.194582 -1.378806 0.160196 11 6 0 0.723653 -0.770138 1.451769 12 6 0 0.724215 0.770780 1.451529 13 6 0 1.194708 1.378728 0.159457 14 6 0 2.039474 0.722182 -0.675109 15 6 0 2.039451 -0.722768 -0.674658 16 1 0 0.985397 -2.442325 0.051553 17 1 0 -0.275010 -1.161112 1.729094 18 1 0 -0.273973 1.162537 1.729435 19 1 0 0.985561 2.442199 0.050285 20 1 0 2.602287 1.235246 -1.448858 21 1 0 2.602347 -1.236322 -1.448026 22 1 0 1.418563 -1.135010 2.240631 23 1 0 1.420003 1.135384 2.239750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291040 0.000000 3 C 2.291038 1.357270 0.000000 4 H 1.097120 3.007060 3.007076 0.000000 5 H 3.247964 1.070486 2.249168 3.952726 0.000000 6 H 3.247920 2.249152 1.070492 3.952777 2.882827 7 H 1.098010 2.991619 2.991605 1.862330 3.823390 8 O 1.455103 2.268296 1.406325 2.083166 3.314988 9 O 1.455115 1.406315 2.268290 2.083178 2.064320 10 C 3.808726 2.329476 3.028038 3.893353 2.360413 11 C 3.343130 2.854886 3.200134 3.026080 3.353967 12 C 3.343688 3.200528 2.854992 3.026759 3.961349 13 C 3.808812 3.027872 2.329191 3.893644 3.676837 14 C 4.571344 3.079772 2.743020 4.808188 3.332270 15 C 4.571331 2.743115 3.079970 4.808072 2.634348 16 H 4.146301 2.656853 3.699784 4.259224 2.367546 17 H 2.731703 2.832612 3.342997 2.265292 3.414883 18 H 2.733209 3.344223 2.833396 2.266885 4.285593 19 H 4.146383 3.699495 2.656419 4.259630 4.436561 20 H 5.421544 3.822152 3.354868 5.756114 3.946945 21 H 5.421593 3.355045 3.822536 5.755999 2.907935 22 H 4.351324 3.914810 4.290300 3.872475 4.282237 23 H 4.352259 4.290534 3.914913 3.873723 4.988197 6 7 8 9 10 6 H 0.000000 7 H 3.823255 0.000000 8 O 2.064320 2.079634 0.000000 9 O 3.314938 2.079628 2.333669 0.000000 10 C 3.677220 4.789626 3.855881 2.904018 0.000000 11 C 3.961158 4.418788 3.490976 2.931404 1.503466 12 C 3.354035 4.419303 2.931517 3.491704 2.551373 13 C 2.360200 4.789634 2.903893 3.855962 2.757533 14 C 2.634492 5.523741 3.781128 4.203417 2.413654 15 C 3.332776 5.523770 4.203478 3.781130 1.356898 16 H 4.437054 5.011469 4.493634 2.965533 1.089327 17 H 4.284539 3.731375 3.320578 2.367981 2.160678 18 H 3.415378 3.732763 2.368773 3.322263 3.328300 19 H 2.367019 5.011426 2.965375 4.493640 3.828295 20 H 2.907993 6.296291 4.470079 5.074270 3.376974 21 H 3.947700 6.296412 5.074500 4.470068 2.142075 22 H 4.988341 5.410962 4.555157 3.931020 2.106612 23 H 4.282265 5.411910 3.931485 4.555956 3.270551 11 12 13 14 15 11 C 0.000000 12 C 1.540918 0.000000 13 C 2.551389 1.503467 0.000000 14 C 2.912390 2.500971 1.356902 0.000000 15 C 2.501052 2.912250 2.413633 1.444950 0.000000 16 H 2.196662 3.514569 3.828302 3.413681 2.143662 17 H 1.107744 2.192647 3.327855 3.831948 3.365546 18 H 2.192621 1.107738 2.160693 3.365677 3.832227 19 H 3.514521 2.196685 1.089326 2.143686 3.413685 20 H 3.995556 3.486420 2.142088 1.085671 2.179447 21 H 3.486493 3.995405 3.376971 2.179441 1.085674 22 H 1.112805 2.176428 3.271127 3.512297 3.009046 23 H 2.176426 1.112812 2.106560 3.008469 3.511441 16 17 18 19 20 16 H 0.000000 17 H 2.458511 0.000000 18 H 4.170891 2.323649 0.000000 19 H 4.884523 4.170286 2.458354 0.000000 20 H 4.288367 4.911288 4.287156 2.513557 0.000000 21 H 2.513504 4.287065 4.911619 4.288409 2.471569 22 H 2.586265 1.769333 2.899089 4.216815 4.542208 23 H 4.216288 2.899609 1.769382 2.586554 3.874739 21 22 23 21 H 0.000000 22 H 3.875281 0.000000 23 H 4.541213 2.270394 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): 1.8717204 1.0762175 1.0051199 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 381.9604453779 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= 0.000073 0.000000 0.000200 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) = -0.190687458398E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9995 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=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.38D-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 -0.002274316 0.000000381 0.001180947 2 6 -0.017255939 0.001950818 -0.014472835 3 6 -0.017263473 -0.001953120 -0.014475267 4 1 -0.000131208 0.000000211 0.000079822 5 1 0.000489717 -0.000214680 0.000732306 6 1 0.000491382 0.000215204 0.000733679 7 1 -0.000194214 0.000000001 0.000110580 8 8 -0.002650573 0.000489409 0.001331902 9 8 -0.002650762 -0.000489097 0.001336836 10 6 0.018764823 -0.006269811 0.010588171 11 6 0.001442298 -0.000153420 0.000191492 12 6 0.001428668 0.000150128 0.000190595 13 6 0.018781710 0.006276566 0.010590557 14 6 0.000615074 0.002323584 0.000821734 15 6 0.000614092 -0.002325001 0.000824119 16 1 0.001357613 -0.000474917 0.000878644 17 1 -0.000136821 0.000011283 -0.000921095 18 1 -0.000140041 -0.000013536 -0.000923407 19 1 0.001358005 0.000475176 0.000878328 20 1 -0.000614009 -0.000230823 -0.000680880 21 1 -0.000613204 0.000229997 -0.000680304 22 1 -0.000707645 0.000181387 0.000840811 23 1 -0.000711176 -0.000179739 0.000843265 ------------------------------------------------------------------- Cartesian Forces: Max 0.018781710 RMS 0.005497682 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 = 0.000004032 at pt 34 Maximum DWI gradient std dev = 0.005234449 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.28804 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350789 0.000065 0.383543 2 6 0 -0.694237 -0.677110 -1.044659 3 6 0 -0.694185 0.676986 -1.044709 4 1 0 -2.204068 0.000060 1.470714 5 1 0 -0.285529 -1.444161 -1.668713 6 1 0 -0.285614 1.443934 -1.668988 7 1 0 -3.392619 0.000124 0.036766 8 8 0 -1.683826 1.167127 -0.174620 9 8 0 -1.683985 -1.167102 -0.174619 10 6 0 1.210214 -1.383908 0.169002 11 6 0 0.725018 -0.770266 1.452054 12 6 0 0.725569 0.770906 1.451813 13 6 0 1.210354 1.383836 0.168265 14 6 0 2.040047 0.723977 -0.674464 15 6 0 2.040023 -0.724565 -0.674011 16 1 0 1.000183 -2.447230 0.060941 17 1 0 -0.276557 -1.160914 1.719599 18 1 0 -0.275553 1.162316 1.719919 19 1 0 1.000352 2.447107 0.059671 20 1 0 2.596612 1.233158 -1.455467 21 1 0 2.596680 -1.234242 -1.454629 22 1 0 1.411288 -1.133381 2.249569 23 1 0 1.412695 1.133771 2.248713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289648 0.000000 3 C 2.289643 1.354095 0.000000 4 H 1.097026 3.010854 3.010868 0.000000 5 H 3.250053 1.069979 2.248476 3.952539 0.000000 6 H 3.250014 2.248463 1.069983 3.952589 2.888095 7 H 1.098028 2.984860 2.984841 1.862488 3.827353 8 O 1.455479 2.266597 1.405945 2.083224 3.317585 9 O 1.455490 1.405938 2.266588 2.083236 2.065129 10 C 3.826507 2.366320 3.057305 3.907319 2.370248 11 C 3.346000 2.873419 3.215976 3.028745 3.348809 12 C 3.346546 3.216359 2.873524 3.029411 3.958096 13 C 3.826605 3.057147 2.366054 3.907619 3.689135 14 C 4.574152 3.094576 2.759586 4.810235 3.331315 15 C 4.574139 2.759676 3.094779 4.810118 2.629723 16 H 4.162012 2.688259 3.722106 4.271290 2.377164 17 H 2.726785 2.837189 3.345697 2.263869 3.400142 18 H 2.728247 3.346890 2.837951 2.265417 4.275120 19 H 4.162097 3.721815 2.687832 4.271696 4.447782 20 H 5.420263 3.827215 3.362647 5.755831 3.939574 21 H 5.420317 3.362827 3.827613 5.755720 2.897762 22 H 4.349710 3.936160 4.308447 3.868088 4.281204 23 H 4.350628 4.308683 3.936271 3.869310 4.987578 6 7 8 9 10 6 H 0.000000 7 H 3.827227 0.000000 8 O 2.065128 2.080038 0.000000 9 O 3.317542 2.080031 2.334229 0.000000 10 C 3.689499 4.808233 3.873154 2.922579 0.000000 11 C 3.957898 4.421705 3.493149 2.933741 1.502728 12 C 3.348858 4.422209 2.933847 3.493866 2.554155 13 C 2.370027 4.808255 2.922466 3.873247 2.767744 14 C 2.629851 5.526633 3.783313 4.206476 2.417280 15 C 3.331810 5.526661 4.206536 3.783314 1.354249 16 H 4.448268 5.028602 4.508101 2.983115 1.089240 17 H 4.274089 3.726899 3.314852 2.359863 2.159760 18 H 3.400602 3.728243 2.360621 3.316496 3.331082 19 H 2.376620 5.028563 2.982960 4.508111 3.838317 20 H 2.897800 6.294285 4.468454 5.072014 3.377874 21 H 3.940329 6.294412 5.072250 4.468447 2.140296 22 H 4.987697 5.409146 4.555081 3.931735 2.105221 23 H 4.281219 5.410076 3.932188 4.555874 3.271836 11 12 13 14 15 11 C 0.000000 12 C 1.541172 0.000000 13 C 2.554177 1.502729 0.000000 14 C 2.912755 2.500222 1.354251 0.000000 15 C 2.500296 2.912619 2.417258 1.448543 0.000000 16 H 2.196160 3.516581 3.838327 3.417411 2.142195 17 H 1.107853 2.192691 3.330659 3.827663 3.359511 18 H 2.192663 1.107848 2.159773 3.359645 3.827939 19 H 3.516537 2.196182 1.089238 2.142218 3.417413 20 H 3.996279 3.488087 2.140309 1.085815 2.180170 21 H 3.488151 3.996133 3.377871 2.180165 1.085818 22 H 1.113037 2.175531 3.272397 3.520666 3.018238 23 H 2.175529 1.113043 2.105170 3.017692 3.519840 16 17 18 19 20 16 H 0.000000 17 H 2.456791 0.000000 18 H 4.172354 2.323230 0.000000 19 H 4.894338 4.171771 2.456633 0.000000 20 H 4.288745 4.905886 4.282222 2.513437 0.000000 21 H 2.513383 4.282124 4.906217 4.288788 2.467400 22 H 2.585595 1.769308 2.897617 4.217158 4.553327 23 H 4.216644 2.898123 1.769356 2.585882 3.890050 21 22 23 21 H 0.000000 22 H 3.890554 0.000000 23 H 4.552367 2.267153 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): 1.8644638 1.0706286 1.0006620 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 381.5532016395 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= 0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 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) = -0.225233962719E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-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 -0.002384259 0.000000334 0.001179644 2 6 -0.016561930 0.001343480 -0.013963861 3 6 -0.016567881 -0.001345022 -0.013966388 4 1 -0.000136987 0.000000198 0.000080451 5 1 0.000212750 -0.000159329 0.000460968 6 1 0.000214193 0.000159752 0.000462206 7 1 -0.000211273 -0.000000008 0.000127131 8 8 -0.003004268 0.000363953 0.001149796 9 8 -0.003004126 -0.000364127 0.001154797 10 6 0.017947560 -0.005782661 0.010244007 11 6 0.001798405 -0.000176723 0.000499828 12 6 0.001785259 0.000174349 0.000499663 13 6 0.017962616 0.005788427 0.010246363 14 6 0.000829632 0.001751402 0.000603829 15 6 0.000828492 -0.001753213 0.000605233 16 1 0.001574656 -0.000506276 0.000987691 17 1 -0.000130820 0.000033864 -0.000974712 18 1 -0.000133922 -0.000035986 -0.000976767 19 1 0.001575288 0.000506624 0.000987421 20 1 -0.000530746 -0.000201108 -0.000595300 21 1 -0.000530072 0.000200370 -0.000594884 22 1 -0.000764642 0.000158350 0.000890263 23 1 -0.000767927 -0.000156650 0.000892621 ------------------------------------------------------------------- Cartesian Forces: Max 0.017962616 RMS 0.005277187 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 = 0.000002427 at pt 34 Maximum DWI gradient std dev = 0.003940102 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.54568 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352926 0.000066 0.384571 2 6 0 -0.708543 -0.675961 -1.056667 3 6 0 -0.708496 0.675836 -1.056719 4 1 0 -2.205499 0.000062 1.471556 5 1 0 -0.284209 -1.446158 -1.665500 6 1 0 -0.284279 1.445937 -1.665763 7 1 0 -3.394924 0.000123 0.038191 8 8 0 -1.685919 1.167329 -0.173932 9 8 0 -1.686077 -1.167304 -0.173928 10 6 0 1.225715 -1.388749 0.177825 11 6 0 0.726731 -0.770410 1.452602 12 6 0 0.727270 0.771048 1.452361 13 6 0 1.225867 1.388681 0.177090 14 6 0 2.040811 0.725377 -0.673979 15 6 0 2.040786 -0.725966 -0.673525 16 1 0 1.017591 -2.452567 0.071720 17 1 0 -0.278094 -1.160499 1.709279 18 1 0 -0.277122 1.161881 1.709579 19 1 0 1.017767 2.452447 0.070447 20 1 0 2.591573 1.231282 -1.461414 21 1 0 2.591646 -1.232373 -1.460572 22 1 0 1.403271 -1.131984 2.259255 23 1 0 1.404646 1.132394 2.258424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288706 0.000000 3 C 2.288697 1.351796 0.000000 4 H 1.096937 3.014929 3.014940 0.000000 5 H 3.251761 1.069552 2.247997 3.952725 0.000000 6 H 3.251725 2.247987 1.069556 3.952773 2.892095 7 H 1.098061 2.978665 2.978643 1.862596 3.830254 8 O 1.455792 2.265436 1.405786 2.083293 3.319621 9 O 1.455803 1.405781 2.265425 2.083305 2.065861 10 C 3.844245 2.402788 3.086710 3.921195 2.383488 11 C 3.349419 2.892293 3.232366 3.031824 3.346818 12 C 3.349955 3.232740 2.892399 3.032478 3.957290 13 C 3.844355 3.086559 2.402539 3.921503 3.702942 14 C 4.577284 3.109525 2.776262 4.812541 3.332326 15 C 4.577270 2.776348 3.109733 4.812425 2.628363 16 H 4.180151 2.721971 3.746952 4.285235 2.392796 17 H 2.721524 2.840866 3.347853 2.262367 3.386853 18 H 2.722944 3.349015 2.841606 2.263872 4.265334 19 H 4.180242 3.746661 2.721550 4.285644 4.461813 20 H 5.419559 3.833035 3.370867 5.755876 3.934521 21 H 5.419618 3.371051 3.833444 5.755769 2.891062 22 H 4.347987 3.957657 4.327061 3.863317 4.283689 23 H 4.348889 4.327301 3.957775 3.864516 4.989823 6 7 8 9 10 6 H 0.000000 7 H 3.830137 0.000000 8 O 2.065859 2.080400 0.000000 9 O 3.319584 2.080394 2.334634 0.000000 10 C 3.703288 4.826880 3.890357 2.941310 0.000000 11 C 3.957086 4.425191 3.495901 2.936795 1.502126 12 C 3.346849 4.425684 2.936894 3.496608 2.556875 13 C 2.383260 4.826914 2.941209 3.890462 2.777430 14 C 2.628476 5.529954 3.786011 4.209749 2.420636 15 C 3.332810 5.529981 4.209809 3.786012 1.352191 16 H 4.462291 5.048475 4.524705 3.003675 1.089166 17 H 4.264324 3.722124 3.308662 2.351368 2.158446 18 H 3.387281 3.723426 2.352095 3.310265 3.333242 19 H 2.392240 5.048442 3.003525 4.524721 3.848319 20 H 2.891082 6.293068 4.467508 5.070417 3.378939 21 H 3.935275 6.293199 5.070658 4.467506 2.138824 22 H 4.989916 5.407168 4.555254 3.932646 2.104710 23 H 4.283692 5.408080 3.933086 4.556042 3.273693 11 12 13 14 15 11 C 0.000000 12 C 1.541458 0.000000 13 C 2.556901 1.502127 0.000000 14 C 2.913165 2.499759 1.352192 0.000000 15 C 2.499827 2.913034 2.420614 1.451343 0.000000 16 H 2.195697 3.518827 3.848333 3.420873 2.140904 17 H 1.108027 2.192633 3.332840 3.822796 3.353175 18 H 2.192603 1.108023 2.158458 3.353312 3.823069 19 H 3.518787 2.195718 1.089164 2.140926 3.420874 20 H 3.996985 3.489631 2.138836 1.085970 2.180586 21 H 3.489685 3.996845 3.378936 2.180581 1.085973 22 H 1.113163 2.174762 3.274238 3.529888 3.028610 23 H 2.174760 1.113170 2.104661 3.028094 3.529094 16 17 18 19 20 16 H 0.000000 17 H 2.455572 0.000000 18 H 4.174098 2.322381 0.000000 19 H 4.905014 4.173537 2.455413 0.000000 20 H 4.289365 4.899887 4.276613 2.512908 0.000000 21 H 2.512855 4.276509 4.900219 4.289408 2.463655 22 H 2.584182 1.769258 2.896150 4.217540 4.565135 23 H 4.217040 2.896641 1.769306 2.584465 3.905863 21 22 23 21 H 0.000000 22 H 3.906332 0.000000 23 H 4.564211 2.264378 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): 1.8571161 1.0647584 0.9960635 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 381.1234087382 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= 0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 0.000043 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) = -0.258226408443E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=1.19D-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=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=4.37D-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 -0.002432175 0.000000306 0.001141003 2 6 -0.015594208 0.000913327 -0.013117409 3 6 -0.015598572 -0.000914244 -0.013119678 4 1 -0.000133832 0.000000184 0.000077516 5 1 -0.000025737 -0.000111729 0.000220029 6 1 -0.000024492 0.000112056 0.000221120 7 1 -0.000222974 -0.000000016 0.000142652 8 8 -0.003254144 0.000221882 0.000888954 9 8 -0.003253656 -0.000222310 0.000893917 10 6 0.016877393 -0.005129769 0.009676866 11 6 0.002071380 -0.000179473 0.000759248 12 6 0.002058764 0.000177881 0.000759485 13 6 0.016890463 0.005134513 0.009679162 14 6 0.000947582 0.001299318 0.000431265 15 6 0.000946383 -0.001301440 0.000431706 16 1 0.001720208 -0.000507609 0.001056610 17 1 -0.000114061 0.000053233 -0.000992161 18 1 -0.000117006 -0.000055205 -0.000994035 19 1 0.001720998 0.000508015 0.001056390 20 1 -0.000441653 -0.000168911 -0.000502987 21 1 -0.000441127 0.000168280 -0.000502741 22 1 -0.000788226 0.000125708 0.000895438 23 1 -0.000791307 -0.000123995 0.000897651 ------------------------------------------------------------------- Cartesian Forces: Max 0.016890463 RMS 0.004967434 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090633 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.80334 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355222 0.000066 0.385616 2 6 0 -0.722757 -0.675120 -1.068547 3 6 0 -0.722712 0.674995 -1.068602 4 1 0 -2.206942 0.000064 1.472401 5 1 0 -0.285296 -1.447628 -1.664407 6 1 0 -0.285353 1.447411 -1.664659 7 1 0 -3.397477 0.000123 0.039873 8 8 0 -1.688291 1.167445 -0.173403 9 8 0 -1.688449 -1.167421 -0.173395 10 6 0 1.241107 -1.393250 0.186623 11 6 0 0.728773 -0.770556 1.453399 12 6 0 0.729301 0.771192 1.453158 13 6 0 1.241271 1.393186 0.185889 14 6 0 2.041716 0.726471 -0.673623 15 6 0 2.041690 -0.727062 -0.673169 16 1 0 1.037340 -2.458167 0.083748 17 1 0 -0.279531 -1.159885 1.698287 18 1 0 -0.278593 1.161246 1.698567 19 1 0 1.037525 2.458052 0.082472 20 1 0 2.587187 1.229631 -1.466692 21 1 0 2.587266 -1.230729 -1.465848 22 1 0 1.394674 -1.130893 2.269453 23 1 0 1.396016 1.131322 2.268647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288102 0.000000 3 C 2.288092 1.350115 0.000000 4 H 1.096853 3.019122 3.019133 0.000000 5 H 3.253153 1.069200 2.247631 3.953239 0.000000 6 H 3.253121 2.247623 1.069203 3.953285 2.895039 7 H 1.098105 2.972992 2.972967 1.862662 3.832261 8 O 1.456047 2.264638 1.405785 2.083374 3.321159 9 O 1.456057 1.405781 2.264627 2.083386 2.066512 10 C 3.861930 2.438836 3.116057 3.934919 2.399828 11 C 3.353362 2.911401 3.249140 3.035233 3.347757 12 C 3.353887 3.249506 2.911506 3.035874 3.958761 13 C 3.862050 3.115911 2.438601 3.935235 3.718094 14 C 4.580689 3.124537 2.792977 4.814995 3.335168 15 C 4.580674 2.793060 3.124748 4.814878 2.629949 16 H 4.200417 2.757713 3.773910 4.300770 2.413835 17 H 2.716078 2.843733 3.349457 2.260844 3.374988 18 H 2.717455 3.350588 2.844452 2.262305 4.256274 19 H 4.200515 3.773620 2.757300 4.301183 4.478368 20 H 5.419436 3.839574 3.379576 5.756195 3.931663 21 H 5.419498 3.379763 3.839993 5.756092 2.887574 22 H 4.346220 3.979131 4.345937 3.858237 4.289274 23 H 4.347106 4.346182 3.979255 3.859412 4.994668 6 7 8 9 10 6 H 0.000000 7 H 3.832152 0.000000 8 O 2.066509 2.080732 0.000000 9 O 3.321128 2.080725 2.334866 0.000000 10 C 3.718424 4.845564 3.907448 2.960222 0.000000 11 C 3.958550 4.429215 3.499219 2.940565 1.501651 12 C 3.347772 4.429697 2.940658 3.499916 2.559466 13 C 2.399594 4.845609 2.960132 3.907563 2.786435 14 C 2.630049 5.533668 3.789146 4.213215 2.423677 15 C 3.335643 5.533694 4.213274 3.789146 1.350548 16 H 4.478837 5.070771 4.543155 3.026892 1.089107 17 H 4.255283 3.717195 3.302165 2.342712 2.156833 18 H 3.375386 3.718455 2.343407 3.303729 3.334803 19 H 2.413270 5.070747 3.026750 4.543177 3.858085 20 H 2.887578 6.292666 4.467234 5.069472 3.380072 21 H 3.932417 6.292801 5.069718 4.467235 2.137573 22 H 4.994736 5.405084 4.555719 3.933763 2.104898 23 H 4.289267 5.405980 3.934191 4.556502 3.276017 11 12 13 14 15 11 C 0.000000 12 C 1.541748 0.000000 13 C 2.559494 1.501652 0.000000 14 C 2.913611 2.499526 1.350548 0.000000 15 C 2.499587 2.913486 2.423655 1.453533 0.000000 16 H 2.195265 3.521212 3.858100 3.424076 2.139711 17 H 1.108253 2.192462 3.334420 3.817392 3.346522 18 H 2.192431 1.108250 2.156844 3.346662 3.817663 19 H 3.521175 2.195285 1.089104 2.139732 3.424076 20 H 3.997672 3.491051 2.137584 1.086126 2.180802 21 H 3.491097 3.997540 3.380069 2.180798 1.086128 22 H 1.113199 2.174164 3.276545 3.539796 3.039857 23 H 2.174162 1.113204 2.104851 3.039372 3.539035 16 17 18 19 20 16 H 0.000000 17 H 2.454878 0.000000 18 H 4.176059 2.321131 0.000000 19 H 4.916219 4.175520 2.454717 0.000000 20 H 4.290192 4.893359 4.270391 2.512048 0.000000 21 H 2.511996 4.270281 4.893692 4.290233 2.460360 22 H 2.581986 1.769190 2.894760 4.217934 4.577439 23 H 4.217448 2.895237 1.769238 2.582264 3.921901 21 22 23 21 H 0.000000 22 H 3.922336 0.000000 23 H 4.576551 2.262216 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): 1.8498040 1.0586511 0.9913554 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 380.6773861951 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= 0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 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) = -0.289273846275E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=1.99D-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=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-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 -0.002432906 0.000000291 0.001076473 2 6 -0.014498801 0.000619843 -0.012088447 3 6 -0.014501734 -0.000620288 -0.012090288 4 1 -0.000123143 0.000000169 0.000071865 5 1 -0.000213913 -0.000074867 0.000024515 6 1 -0.000212837 0.000075111 0.000025464 7 1 -0.000230221 -0.000000023 0.000156810 8 8 -0.003424950 0.000086454 0.000584429 9 8 -0.003424126 -0.000086949 0.000589256 10 6 0.015697826 -0.004418156 0.009005870 11 6 0.002264979 -0.000166977 0.000960713 12 6 0.002252893 0.000166022 0.000961109 13 6 0.015708928 0.004421916 0.009008097 14 6 0.001002013 0.000956633 0.000294978 15 6 0.001000783 -0.000958973 0.000294563 16 1 0.001798106 -0.000484571 0.001089295 17 1 -0.000089240 0.000067741 -0.000979606 18 1 -0.000092001 -0.000069557 -0.000981343 19 1 0.001798983 0.000485011 0.001089119 20 1 -0.000355996 -0.000137385 -0.000414939 21 1 -0.000355622 0.000136863 -0.000414863 22 1 -0.000783057 0.000090999 0.000867450 23 1 -0.000785964 -0.000089305 0.000869483 ------------------------------------------------------------------- Cartesian Forces: Max 0.015708928 RMS 0.004616164 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 = 0.000000843 at pt 34 Maximum DWI gradient std dev = 0.002567227 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.06100 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357670 0.000066 0.386666 2 6 0 -0.736873 -0.674497 -1.080225 3 6 0 -0.736832 0.674371 -1.080281 4 1 0 -2.208327 0.000066 1.473227 5 1 0 -0.288504 -1.448679 -1.665191 6 1 0 -0.288548 1.448465 -1.665433 7 1 0 -3.400284 0.000123 0.041842 8 8 0 -1.690947 1.167474 -0.173073 9 8 0 -1.691104 -1.167450 -0.173062 10 6 0 1.256410 -1.397364 0.195376 11 6 0 0.731129 -0.770692 1.454428 12 6 0 0.731645 0.771328 1.454188 13 6 0 1.256585 1.397304 0.194645 14 6 0 2.042732 0.727329 -0.673374 15 6 0 2.042705 -0.727923 -0.672921 16 1 0 1.059113 -2.463868 0.096865 17 1 0 -0.280782 -1.159099 1.686784 18 1 0 -0.279877 1.160439 1.687044 19 1 0 1.059309 2.463758 0.095588 20 1 0 2.583446 1.228210 -1.471334 21 1 0 2.583528 -1.229313 -1.470490 22 1 0 1.385669 -1.130133 2.279959 23 1 0 1.386978 1.130582 2.279177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287747 0.000000 3 C 2.287736 1.348869 0.000000 4 H 1.096776 3.023297 3.023307 0.000000 5 H 3.254293 1.068914 2.247323 3.954016 0.000000 6 H 3.254264 2.247317 1.068916 3.954060 2.897145 7 H 1.098157 2.967811 2.967785 1.862693 3.833557 8 O 1.456251 2.264076 1.405885 2.083465 3.322276 9 O 1.456261 1.405882 2.264064 2.083477 2.067082 10 C 3.879559 2.474444 3.145219 3.948432 2.418905 11 C 3.357806 2.930657 3.266170 3.038885 3.351319 12 C 3.358320 3.266528 2.930760 3.039513 3.962280 13 C 3.879688 3.145080 2.474222 3.948754 3.734422 14 C 4.584335 3.139562 2.809689 4.817500 3.339667 15 C 4.584320 2.809770 3.139776 4.817384 2.634127 16 H 4.222482 2.795166 3.802582 4.317580 2.439573 17 H 2.710614 2.845908 3.350558 2.259358 3.364468 18 H 2.711950 3.351659 2.846605 2.260775 4.247947 19 H 4.222588 3.802296 2.794762 4.317998 4.497122 20 H 5.419882 3.846788 3.388791 5.756723 3.930828 21 H 5.419948 3.388981 3.847215 5.756623 2.886970 22 H 4.344478 4.000454 4.364912 3.852917 4.297503 23 H 4.345349 4.365163 4.000582 3.854068 5.001787 6 7 8 9 10 6 H 0.000000 7 H 3.833456 0.000000 8 O 2.067079 2.081041 0.000000 9 O 3.322250 2.081035 2.334924 0.000000 10 C 3.734736 4.864293 3.924419 2.979337 0.000000 11 C 3.962062 4.433749 3.503099 2.945056 1.501283 12 C 3.351319 4.434221 2.945142 3.503786 2.561877 13 C 2.418665 4.864349 2.979258 3.924543 2.794668 14 C 2.634214 5.537760 3.792675 4.216875 2.426387 15 C 3.340133 5.537785 4.216934 3.792674 1.349204 16 H 4.497581 5.095144 4.563150 3.052418 1.089064 17 H 4.246976 3.712266 3.295538 2.334117 2.155001 18 H 3.364838 3.713484 2.334781 3.297063 3.335808 19 H 2.439002 5.095130 3.052284 4.563180 3.867438 20 H 2.886960 6.293085 4.467617 5.069169 3.381210 21 H 3.931580 6.293224 5.069419 4.467620 2.136490 22 H 5.001829 5.402961 4.556526 3.935129 2.105614 23 H 4.297486 5.403840 3.935545 4.557304 3.278688 11 12 13 14 15 11 C 0.000000 12 C 1.542021 0.000000 13 C 2.561906 1.501285 0.000000 14 C 2.914089 2.499481 1.349204 0.000000 15 C 2.499535 2.913971 2.426365 1.455253 0.000000 16 H 2.194856 3.523642 3.867454 3.427027 2.138580 17 H 1.108519 2.192181 3.335441 3.811519 3.339568 18 H 2.192148 1.108516 2.155012 3.339711 3.811789 19 H 3.523609 2.194875 1.089061 2.138600 3.427026 20 H 3.998346 3.492361 2.136501 1.086274 2.180899 21 H 3.492400 3.998221 3.381208 2.180895 1.086276 22 H 1.113158 2.173753 3.279197 3.550222 3.051716 23 H 2.173751 1.113164 2.105569 3.051260 3.549494 16 17 18 19 20 16 H 0.000000 17 H 2.454706 0.000000 18 H 4.178177 2.319538 0.000000 19 H 4.927626 4.177660 2.454545 0.000000 20 H 4.291185 4.886384 4.263632 2.510939 0.000000 21 H 2.510889 4.263517 4.886719 4.291226 2.457523 22 H 2.579029 1.769112 2.893495 4.218298 4.590060 23 H 4.217826 2.893958 1.769158 2.579300 3.937944 21 22 23 21 H 0.000000 22 H 3.938346 0.000000 23 H 4.589209 2.260716 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): 1.8426194 1.0523402 0.9865557 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 380.2198864099 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 0.000182 Rot= 1.000000 0.000000 0.000048 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) = -0.318192886598E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-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 -0.002398133 0.000000275 0.000994958 2 6 -0.013359599 0.000422561 -0.010981959 3 6 -0.013361341 -0.000422670 -0.010983277 4 1 -0.000106756 0.000000156 0.000064274 5 1 -0.000351753 -0.000048349 -0.000122651 6 1 -0.000350813 0.000048533 -0.000121826 7 1 -0.000233812 -0.000000026 0.000169412 8 8 -0.003540117 -0.000026764 0.000264682 9 8 -0.003539025 0.000026324 0.000269337 10 6 0.014491664 -0.003716000 0.008300900 11 6 0.002390233 -0.000145313 0.001105865 12 6 0.002378670 0.000144858 0.001106245 13 6 0.014500918 0.003718891 0.008303030 14 6 0.001018833 0.000702501 0.000188394 15 6 0.001017588 -0.000704973 0.000187234 16 1 0.001817083 -0.000443586 0.001090898 17 1 -0.000059164 0.000076838 -0.000943442 18 1 -0.000061724 -0.000078507 -0.000945073 19 1 0.001817996 0.000444022 0.001090766 20 1 -0.000279321 -0.000108520 -0.000336834 21 1 -0.000279098 0.000108103 -0.000336906 22 1 -0.000754787 0.000059564 0.000817072 23 1 -0.000757540 -0.000057918 0.000818902 ------------------------------------------------------------------- Cartesian Forces: Max 0.014500918 RMS 0.004252470 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002305549 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31868 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360266 0.000066 0.387707 2 6 0 -0.750892 -0.674029 -1.091646 3 6 0 -0.750851 0.673903 -1.091703 4 1 0 -2.209585 0.000068 1.474012 5 1 0 -0.293538 -1.449410 -1.667579 6 1 0 -0.293570 1.449199 -1.667811 7 1 0 -3.403348 0.000123 0.044125 8 8 0 -1.693898 1.167424 -0.172978 9 8 0 -1.694055 -1.167400 -0.172963 10 6 0 1.271647 -1.401071 0.204081 11 6 0 0.733788 -0.770812 1.455671 12 6 0 0.734291 0.771447 1.455431 13 6 0 1.271831 1.401013 0.203352 14 6 0 2.043847 0.728006 -0.673217 15 6 0 2.043819 -0.728603 -0.672765 16 1 0 1.082582 -2.469516 0.110906 17 1 0 -0.281762 -1.158178 1.674928 18 1 0 -0.280890 1.159499 1.675168 19 1 0 1.082790 2.469412 0.109627 20 1 0 2.580309 1.227012 -1.475395 21 1 0 2.580394 -1.228120 -1.474553 22 1 0 1.376428 -1.129689 2.290608 23 1 0 1.377704 1.130160 2.289850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287570 0.000000 3 C 2.287559 1.347932 0.000000 4 H 1.096706 3.027341 3.027350 0.000000 5 H 3.255234 1.068685 2.247049 3.954974 0.000000 6 H 3.255207 2.247044 1.068687 3.955016 2.898609 7 H 1.098211 2.963103 2.963077 1.862699 3.834318 8 O 1.456413 2.263661 1.406042 2.083562 3.323050 9 O 1.456422 1.406040 2.263650 2.083574 2.067572 10 C 3.897140 2.509614 3.174126 3.961678 2.440338 11 C 3.362733 2.949994 3.283362 3.042702 3.357169 12 C 3.363235 3.283713 2.950094 3.043317 3.967598 13 C 3.897277 3.173992 2.509402 3.962005 3.751756 14 C 4.588210 3.154576 2.826376 4.819976 3.345634 15 C 4.588194 2.826455 3.154792 4.819861 2.640540 16 H 4.246018 2.833996 3.832601 4.335351 2.469277 17 H 2.705300 2.847527 3.351240 2.257964 3.355191 18 H 2.706593 3.352310 2.848199 2.259338 4.240345 19 H 4.246132 3.832319 2.833600 4.335775 4.517733 20 H 5.420870 3.854623 3.398497 5.757385 3.931815 21 H 5.420938 3.398690 3.855056 5.757289 2.888894 22 H 4.342840 4.021537 4.383867 3.847423 4.307929 23 H 4.343694 4.384122 4.021669 3.848550 5.010836 6 7 8 9 10 6 H 0.000000 7 H 3.834223 0.000000 8 O 2.067569 2.081332 0.000000 9 O 3.323029 2.081326 2.334824 0.000000 10 C 3.752057 4.883084 3.941295 2.998692 0.000000 11 C 3.967374 4.438772 3.507551 2.950280 1.500999 12 C 3.357155 4.439232 2.950359 3.508228 2.564072 13 C 2.440093 4.883149 2.998623 3.941426 2.802085 14 C 2.640617 5.542232 3.796587 4.220750 2.428768 15 C 3.346091 5.542256 4.220810 3.796584 1.348081 16 H 4.518181 5.121245 4.584405 3.079903 1.089037 17 H 4.239394 3.707490 3.288968 2.325803 2.153013 18 H 3.355532 3.708665 2.326435 3.290453 3.336314 19 H 2.468702 5.121242 3.079779 4.584444 3.876239 20 H 2.888871 6.294312 4.468635 5.069490 3.382316 21 H 3.932563 6.294452 5.069744 4.468639 2.135542 22 H 5.010852 5.400872 4.557728 3.936810 2.106709 23 H 4.307903 5.401734 3.937214 4.558501 3.281587 11 12 13 14 15 11 C 0.000000 12 C 1.542259 0.000000 13 C 2.564102 1.501001 0.000000 14 C 2.914597 2.499593 1.348081 0.000000 15 C 2.499641 2.914487 2.428747 1.456608 0.000000 16 H 2.194459 3.526032 3.876256 3.429727 2.137498 17 H 1.108813 2.191802 3.335962 3.805250 3.332345 18 H 2.191769 1.108811 2.153024 3.332492 3.805521 19 H 3.526002 2.194476 1.089035 2.137515 3.429725 20 H 3.999012 3.493575 2.135553 1.086411 2.180932 21 H 3.493608 3.998896 3.382314 2.180929 1.086413 22 H 1.113058 2.173518 3.282077 3.561002 3.063962 23 H 2.173517 1.113063 2.106667 3.063534 3.560309 16 17 18 19 20 16 H 0.000000 17 H 2.455037 0.000000 18 H 4.180398 2.317677 0.000000 19 H 4.938929 4.179902 2.454876 0.000000 20 H 4.292302 4.879049 4.256415 2.509665 0.000000 21 H 2.509618 4.256295 4.879386 4.292341 2.455132 22 H 2.575381 1.769030 2.892378 4.218581 4.602842 23 H 4.218123 2.892827 1.769076 2.575645 3.953823 21 22 23 21 H 0.000000 22 H 3.954196 0.000000 23 H 4.602030 2.259849 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): 1.8356255 1.0458491 0.9816717 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 379.7542533083 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= 0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 0.000049 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) = -0.344923959349E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-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 -0.002337278 0.000000269 0.000903578 2 6 -0.012225109 0.000290258 -0.009866611 3 6 -0.012225920 -0.000290151 -0.009867440 4 1 -0.000086620 0.000000141 0.000055434 5 1 -0.000445024 -0.000030305 -0.000225447 6 1 -0.000444190 0.000030440 -0.000224723 7 1 -0.000234429 -0.000000028 0.000180361 8 8 -0.003617744 -0.000110140 -0.000049324 9 8 -0.003616435 0.000109841 -0.000044905 10 6 0.013305906 -0.003062969 0.007600014 11 6 0.002460982 -0.000119949 0.001201512 12 6 0.002449935 0.000119856 0.001201751 13 6 0.013313493 0.003065117 0.007602039 14 6 0.001015772 0.000516338 0.000108330 15 6 0.001014492 -0.000518857 0.000106583 16 1 0.001787968 -0.000391019 0.001066977 17 1 -0.000026435 0.000080825 -0.000889880 18 1 -0.000028785 -0.000082354 -0.000891420 19 1 0.001788871 0.000391436 0.001066881 20 1 -0.000214288 -0.000083408 -0.000270895 21 1 -0.000214206 0.000083084 -0.000271099 22 1 -0.000709170 0.000034214 0.000753333 23 1 -0.000711785 -0.000032639 0.000754950 ------------------------------------------------------------------- Cartesian Forces: Max 0.013313493 RMS 0.003893667 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002252609 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.57636 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363010 0.000067 0.388729 2 6 0 -0.764811 -0.673671 -1.102769 3 6 0 -0.764771 0.673546 -1.102827 4 1 0 -2.210653 0.000070 1.474738 5 1 0 -0.300123 -1.449905 -1.671303 6 1 0 -0.300143 1.449695 -1.671526 7 1 0 -3.406677 0.000122 0.046753 8 8 0 -1.697169 1.167309 -0.173148 9 8 0 -1.697325 -1.167285 -0.173129 10 6 0 1.286838 -1.404366 0.212740 11 6 0 0.736743 -0.770910 1.457112 12 6 0 0.737233 0.771545 1.456872 13 6 0 1.287030 1.404310 0.212013 14 6 0 2.045059 0.728541 -0.673134 15 6 0 2.045029 -0.729140 -0.672685 16 1 0 1.107431 -2.474979 0.125701 17 1 0 -0.282391 -1.157163 1.662869 18 1 0 -0.281554 1.158464 1.663089 19 1 0 1.107651 2.474881 0.124421 20 1 0 2.577720 1.226024 -1.478950 21 1 0 2.577804 -1.227137 -1.478111 22 1 0 1.367116 -1.129521 2.301271 23 1 0 1.368358 1.130015 2.300536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287516 0.000000 3 C 2.287505 1.347217 0.000000 4 H 1.096644 3.031160 3.031169 0.000000 5 H 3.256017 1.068505 2.246798 3.956024 0.000000 6 H 3.255993 2.246795 1.068506 3.956063 2.899600 7 H 1.098266 2.958861 2.958835 1.862690 3.834707 8 O 1.456538 2.263337 1.406226 2.083661 3.323554 9 O 1.456548 1.406224 2.263327 2.083672 2.067987 10 C 3.914689 2.544355 3.202738 3.974610 2.463764 11 C 3.368132 2.969362 3.300649 3.046615 3.364982 12 C 3.368622 3.300992 2.969458 3.047216 3.974471 13 C 3.914833 3.202610 2.544152 3.974940 3.769943 14 C 4.592309 3.169567 2.843028 4.822355 3.352885 15 C 4.592292 2.843105 3.169783 4.822241 2.648863 16 H 4.270713 2.873872 3.863629 4.353785 2.502240 17 H 2.700294 2.848728 3.351606 2.256718 3.347046 18 H 2.701543 3.352645 2.849375 2.258047 4.233450 19 H 4.270837 3.863352 2.873484 4.354215 4.539867 20 H 5.422361 3.863012 3.408657 5.758103 3.934409 21 H 5.422431 3.408853 3.863449 5.758010 2.892993 22 H 4.341385 4.042327 4.402713 3.841818 4.320147 23 H 4.342222 4.402974 4.042460 3.842920 5.021485 6 7 8 9 10 6 H 0.000000 7 H 3.834618 0.000000 8 O 2.067984 2.081609 0.000000 9 O 3.323536 2.081604 2.334593 0.000000 10 C 3.770230 4.901961 3.958121 3.018332 0.000000 11 C 3.974241 4.444269 3.512601 2.956262 1.500778 12 C 3.364953 4.444718 2.956334 3.513266 2.566032 13 C 2.463513 4.902034 3.018271 3.958258 2.808676 14 C 2.648929 5.547095 3.800892 4.224878 2.430836 15 C 3.353333 5.547118 4.224938 3.800886 1.347130 16 H 4.540304 5.148741 4.606664 3.109022 1.089025 17 H 4.232519 3.703013 3.282640 2.317980 2.150922 18 H 3.347360 3.704145 2.318580 3.284085 3.336385 19 H 2.501663 5.148750 3.108908 4.606712 3.884387 20 H 2.892959 6.296317 4.470262 5.070414 3.383363 21 H 3.935152 6.296459 5.070670 4.470267 2.134708 22 H 5.021477 5.398893 4.559388 3.938893 2.108068 23 H 4.320112 5.399736 3.939284 4.560155 3.284604 11 12 13 14 15 11 C 0.000000 12 C 1.542455 0.000000 13 C 2.566061 1.500781 0.000000 14 C 2.915132 2.499837 1.347130 0.000000 15 C 2.499879 2.915030 2.430816 1.457681 0.000000 16 H 2.194064 3.528312 3.884404 3.432175 2.136461 17 H 1.109127 2.191343 3.336047 3.798660 3.324892 18 H 2.191309 1.109125 2.150934 3.325041 3.798931 19 H 3.528285 2.194080 1.089023 2.136477 3.432173 20 H 3.999675 3.494710 2.134718 1.086534 2.180938 21 H 3.494737 3.999570 3.383361 2.180935 1.086536 22 H 1.112914 2.173434 3.285075 3.571987 3.076408 23 H 2.173434 1.112919 2.108028 3.076007 3.571329 16 17 18 19 20 16 H 0.000000 17 H 2.455836 0.000000 18 H 4.182672 2.315627 0.000000 19 H 4.949861 4.182199 2.455676 0.000000 20 H 4.293493 4.871432 4.248814 2.508295 0.000000 21 H 2.508251 4.248691 4.871771 4.293530 2.453161 22 H 2.571147 1.768953 2.891412 4.218734 4.615650 23 H 4.218290 2.891846 1.768999 2.571402 3.969419 21 22 23 21 H 0.000000 22 H 3.969764 0.000000 23 H 4.614878 2.259536 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): 1.8288631 1.0391930 0.9767024 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 379.2826581869 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= 0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 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) = -0.369482924967E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-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 -0.002258115 0.000000261 0.000808076 2 6 -0.011123730 0.000201019 -0.008785414 3 6 -0.011123845 -0.000200782 -0.008785810 4 1 -0.000064545 0.000000129 0.000045922 5 1 -0.000501594 -0.000018515 -0.000291067 6 1 -0.000500846 0.000018614 -0.000290424 7 1 -0.000232646 -0.000000026 0.000189621 8 8 -0.003669719 -0.000162574 -0.000343468 9 8 -0.003668260 0.000162457 -0.000339314 10 6 0.012165695 -0.002479373 0.006922242 11 6 0.002491001 -0.000094975 0.001256194 12 6 0.002480477 0.000095125 0.001256213 13 6 0.012171817 0.002480916 0.006924142 14 6 0.001004143 0.000380949 0.000053321 15 6 0.001002812 -0.000383438 0.000051132 16 1 0.001721808 -0.000332611 0.001023012 17 1 0.000006713 0.000080569 -0.000824550 18 1 0.000004575 -0.000081974 -0.000826010 19 1 0.001722669 0.000332990 0.001022949 20 1 -0.000161425 -0.000062494 -0.000217067 21 1 -0.000161470 0.000062247 -0.000217373 22 1 -0.000651516 0.000015655 0.000683133 23 1 -0.000653999 -0.000014169 0.000684537 ------------------------------------------------------------------- Cartesian Forces: Max 0.012171817 RMS 0.003549628 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 = 0.000000042 at pt 33 Maximum DWI gradient std dev = 0.002352130 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83405 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365900 0.000067 0.389723 2 6 0 -0.778629 -0.673395 -1.113569 3 6 0 -0.778589 0.673269 -1.113627 4 1 0 -2.211474 0.000072 1.475386 5 1 0 -0.308012 -1.450227 -1.676113 6 1 0 -0.308021 1.450020 -1.676327 7 1 0 -3.410280 0.000122 0.049759 8 8 0 -1.700789 1.167144 -0.173609 9 8 0 -1.700943 -1.167121 -0.173586 10 6 0 1.302001 -1.407257 0.221353 11 6 0 0.739998 -0.770984 1.458737 12 6 0 0.740474 0.771620 1.458497 13 6 0 1.302200 1.407203 0.220629 14 6 0 2.046375 0.728965 -0.673108 15 6 0 2.046343 -0.729568 -0.672662 16 1 0 1.133357 -2.480147 0.141084 17 1 0 -0.282601 -1.156092 1.650747 18 1 0 -0.281797 1.157373 1.650946 19 1 0 1.133591 2.480055 0.139803 20 1 0 2.575608 1.225227 -1.482074 21 1 0 2.575691 -1.226343 -1.481241 22 1 0 1.357890 -1.129579 2.311851 23 1 0 1.359096 1.130096 2.311138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287547 0.000000 3 C 2.287536 1.346664 0.000000 4 H 1.096590 3.034681 3.034690 0.000000 5 H 3.256675 1.068365 2.246568 3.957079 0.000000 6 H 3.256653 2.246565 1.068366 3.957117 2.900246 7 H 1.098319 2.955088 2.955062 1.862672 3.834868 8 O 1.456635 2.263071 1.406414 2.083757 3.323850 9 O 1.456644 1.406413 2.263062 2.083768 2.068331 10 C 3.932227 2.578681 3.231040 3.987189 2.488848 11 C 3.374005 2.988731 3.317987 3.050572 3.374460 12 C 3.374482 3.318323 2.988821 3.051159 3.982676 13 C 3.932376 3.230916 2.578484 3.987523 3.788841 14 C 4.596636 3.184535 2.859647 4.824581 3.361254 15 C 4.596620 2.859724 3.184751 4.824467 2.658806 16 H 4.296287 2.914481 3.895366 4.372613 2.537811 17 H 2.695741 2.849647 3.351766 2.255663 3.339934 18 H 2.696947 3.352774 2.850267 2.256949 4.227243 19 H 4.296421 3.895095 2.914102 4.373048 4.563209 20 H 5.424311 3.871882 3.419218 5.758796 3.938397 21 H 5.424381 3.419414 3.872320 5.758705 2.898938 22 H 4.340194 4.062797 4.421392 3.836162 4.333809 23 H 4.341013 4.421659 4.062930 3.837239 5.033436 6 7 8 9 10 6 H 0.000000 7 H 3.834786 0.000000 8 O 2.068328 2.081873 0.000000 9 O 3.323835 2.081867 2.334265 0.000000 10 C 3.789115 4.920950 3.974957 3.038308 0.000000 11 C 3.982440 4.450239 3.518286 2.963038 1.500603 12 C 3.374417 4.450676 2.963103 3.518939 2.567750 13 C 2.488591 4.921030 3.038255 3.975099 2.814459 14 C 2.658862 5.552371 3.805619 4.229308 2.432610 15 C 3.361692 5.552393 4.229369 3.805611 1.346317 16 H 4.563635 5.177327 4.629703 3.139477 1.089026 17 H 4.226332 3.698969 3.276730 2.310846 2.148771 18 H 3.340220 3.700059 2.311414 3.278134 3.336087 19 H 2.537231 5.177348 3.139374 4.629760 3.891812 20 H 2.898894 6.299067 4.472474 5.071919 3.384333 21 H 3.939133 6.299208 5.072175 4.472478 2.133973 22 H 5.033403 5.397104 4.561575 3.941480 2.109599 23 H 4.333763 5.397927 3.941857 4.562334 3.287646 11 12 13 14 15 11 C 0.000000 12 C 1.542604 0.000000 13 C 2.567778 1.500606 0.000000 14 C 2.915687 2.500187 1.346316 0.000000 15 C 2.500223 2.915595 2.432592 1.458533 0.000000 16 H 2.193668 3.530428 3.891828 3.434371 2.135475 17 H 1.109452 2.190826 3.335763 3.791816 3.317248 18 H 2.190792 1.109451 2.148783 3.317400 3.792088 19 H 3.530405 2.193683 1.089024 2.135489 3.434369 20 H 4.000337 3.495774 2.133982 1.086642 2.180939 21 H 3.495796 4.000242 3.384332 2.180936 1.086644 22 H 1.112737 2.173470 3.288095 3.583040 3.088898 23 H 2.173470 1.112741 2.109562 3.088524 3.582418 16 17 18 19 20 16 H 0.000000 17 H 2.457060 0.000000 18 H 4.184961 2.313465 0.000000 19 H 4.960202 4.184509 2.456901 0.000000 20 H 4.294710 4.863601 4.240894 2.506889 0.000000 21 H 2.506848 4.240769 4.863942 4.294743 2.451571 22 H 2.566453 1.768890 2.890591 4.218715 4.628371 23 H 4.218287 2.891010 1.768934 2.566698 3.984647 21 22 23 21 H 0.000000 22 H 3.984965 0.000000 23 H 4.627639 2.259675 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): 1.8223572 1.0323809 0.9716411 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 378.8063534571 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= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 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) = -0.391932558118E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-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=6.84D-07 Max=7.00D-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=3.35D-09 Max=3.46D-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 -0.002167003 0.000000253 0.000712955 2 6 -0.010072190 0.000140266 -0.007763897 3 6 -0.010071818 -0.000139960 -0.007763949 4 1 -0.000042075 0.000000116 0.000036204 5 1 -0.000529428 -0.000011003 -0.000327460 6 1 -0.000528746 0.000011076 -0.000326881 7 1 -0.000228926 -0.000000022 0.000197169 8 8 -0.003702690 -0.000187331 -0.000608861 9 8 -0.003701143 0.000187407 -0.000604992 10 6 0.011082877 -0.001973070 0.006275990 11 6 0.002492260 -0.000072969 0.001278278 12 6 0.002482276 0.000073252 0.001278035 13 6 0.011087739 0.001974133 0.006277750 14 6 0.000990795 0.000282881 0.000022138 15 6 0.000989398 -0.000285270 0.000019657 16 1 0.001628813 -0.000273089 0.000964131 17 1 0.000038515 0.000077229 -0.000752239 18 1 0.000036586 -0.000078523 -0.000753626 19 1 0.001629610 0.000273421 0.000964098 20 1 -0.000119787 -0.000045730 -0.000174015 21 1 -0.000119943 0.000045547 -0.000174400 22 1 -0.000586383 0.000003235 0.000611360 23 1 -0.000588737 -0.000001850 0.000612557 ------------------------------------------------------------------- Cartesian Forces: Max 0.011087739 RMS 0.003225587 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002549816 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09174 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368940 0.000067 0.390683 2 6 0 -0.792344 -0.673178 -1.124026 3 6 0 -0.792303 0.673053 -1.124084 4 1 0 -2.211997 0.000073 1.475939 5 1 0 -0.316992 -1.450426 -1.681791 6 1 0 -0.316990 1.450220 -1.681996 7 1 0 -3.414167 0.000121 0.053174 8 8 0 -1.704792 1.166949 -0.174383 9 8 0 -1.704945 -1.166925 -0.174357 10 6 0 1.317149 -1.409760 0.229921 11 6 0 0.743563 -0.771036 1.460536 12 6 0 0.744026 0.771672 1.460295 13 6 0 1.317354 1.409707 0.229199 14 6 0 2.047808 0.729302 -0.673114 15 6 0 2.047774 -0.729908 -0.672672 16 1 0 1.160086 -2.484935 0.156890 17 1 0 -0.282329 -1.154997 1.638687 18 1 0 -0.281558 1.156258 1.638863 19 1 0 1.160332 2.484848 0.155608 20 1 0 2.573907 1.224598 -1.484839 21 1 0 2.573986 -1.225716 -1.484012 22 1 0 1.348897 -1.129810 2.322275 23 1 0 1.350066 1.130351 2.321583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287631 0.000000 3 C 2.287621 1.346232 0.000000 4 H 1.096545 3.037844 3.037852 0.000000 5 H 3.257233 1.068258 2.246357 3.958061 0.000000 6 H 3.257213 2.246355 1.068258 3.958096 2.900645 7 H 1.098368 2.951794 2.951770 1.862652 3.834930 8 O 1.456710 2.262842 1.406592 2.083847 3.323991 9 O 1.456719 1.406591 2.262834 2.083858 2.068609 10 C 3.949773 2.612601 3.259023 3.999383 2.515296 11 C 3.380364 3.008080 3.335347 3.054535 3.385346 12 C 3.380828 3.335677 3.008164 3.055107 3.992015 13 C 3.949927 3.258904 2.612410 3.999718 3.808324 14 C 4.601207 3.199489 2.876242 4.826607 3.370596 15 C 4.601190 2.876318 3.199705 4.826494 2.670128 16 H 4.322490 2.955536 3.927545 4.391595 2.575406 17 H 2.691772 2.850411 3.351827 2.254838 3.333774 18 H 2.692934 3.352804 2.851003 2.256081 4.221705 19 H 4.322633 3.927281 2.955164 4.392036 4.587472 20 H 5.426674 3.881158 3.430119 5.759387 3.943582 21 H 5.426743 3.430316 3.881595 5.759297 2.906436 22 H 4.339353 4.082942 4.439870 3.830520 4.348623 23 H 4.340152 4.440141 4.083073 3.831570 5.046433 6 7 8 9 10 6 H 0.000000 7 H 3.834854 0.000000 8 O 2.068606 2.082122 0.000000 9 O 3.323980 2.082117 2.333875 0.000000 10 C 3.808585 4.940077 3.991870 3.058670 0.000000 11 C 3.991774 4.456689 3.524655 2.970655 1.500461 12 C 3.385288 4.457113 2.970712 3.525295 2.569229 13 C 2.515032 4.940163 3.058624 3.992015 2.819467 14 C 2.670175 5.558091 3.810810 4.234098 2.434116 15 C 3.371023 5.558111 4.234160 3.810800 1.345617 16 H 4.587886 5.206732 4.653336 3.171006 1.089038 17 H 4.220816 3.695479 3.271401 2.304583 2.146592 18 H 3.334032 3.696526 2.305119 3.272763 3.335481 19 H 2.574825 5.206766 3.170913 4.653401 3.898472 20 H 2.906383 6.302528 4.475253 5.073984 3.385215 21 H 3.944309 6.302667 5.074241 4.475255 2.133326 22 H 5.046377 5.395586 4.564365 3.944679 2.111238 23 H 4.348566 5.396389 3.945040 4.565115 3.290638 11 12 13 14 15 11 C 0.000000 12 C 1.542708 0.000000 13 C 2.569255 1.500464 0.000000 14 C 2.916253 2.500616 1.345616 0.000000 15 C 2.500647 2.916171 2.434099 1.459210 0.000000 16 H 2.193270 3.532345 3.898487 3.436317 2.134545 17 H 1.109783 2.190270 3.335169 3.784778 3.309450 18 H 2.190237 1.109782 2.146604 3.309604 3.785050 19 H 3.532325 2.193284 1.089036 2.134557 3.436314 20 H 4.000993 3.496773 2.133334 1.086736 2.180946 21 H 3.496791 4.000908 3.385214 2.180943 1.086737 22 H 1.112538 2.173594 3.291066 3.594041 3.101300 23 H 2.173596 1.112542 2.111204 3.100951 3.593456 16 17 18 19 20 16 H 0.000000 17 H 2.458662 0.000000 18 H 4.187227 2.311255 0.000000 19 H 4.969783 4.186797 2.458505 0.000000 20 H 4.295904 4.855612 4.232714 2.505492 0.000000 21 H 2.505455 4.232586 4.855954 4.295935 2.450314 22 H 2.561427 1.768848 2.889904 4.218502 4.640905 23 H 4.218089 2.890307 1.768891 2.561662 3.999439 21 22 23 21 H 0.000000 22 H 3.999733 0.000000 23 H 4.640214 2.260161 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): 1.8161218 1.0254170 0.9664767 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 378.3259134947 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= 0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 0.000041 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) = -0.412365147390E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.19D-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=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-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 -0.002069035 0.000000251 0.000621572 2 6 -0.009080319 0.000098494 -0.006816141 3 6 -0.009079622 -0.000098159 -0.006815945 4 1 -0.000020439 0.000000105 0.000026631 5 1 -0.000535608 -0.000006264 -0.000341941 6 1 -0.000534985 0.000006316 -0.000341419 7 1 -0.000223639 -0.000000020 0.000202973 8 8 -0.003719464 -0.000190005 -0.000840296 9 8 -0.003717879 0.000190262 -0.000836733 10 6 0.010061682 -0.001544284 0.005664190 11 6 0.002473983 -0.000055135 0.001275090 12 6 0.002464568 0.000055461 0.001274571 13 6 0.010065479 0.001544976 0.005665803 14 6 0.000979665 0.000212080 0.000012906 15 6 0.000978194 -0.000214312 0.000010269 16 1 0.001517794 -0.000216036 0.000894926 17 1 0.000067690 0.000071997 -0.000676768 18 1 0.000065963 -0.000073189 -0.000678084 19 1 0.001518513 0.000216319 0.000894918 20 1 -0.000087558 -0.000032749 -0.000139816 21 1 -0.000087807 0.000032615 -0.000140254 22 1 -0.000517475 -0.000004343 0.000541274 23 1 -0.000519701 0.000005618 0.000542275 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065479 RMS 0.002923964 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002803453 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.34943 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372135 0.000068 0.391601 2 6 0 -0.805952 -0.673007 -1.134124 3 6 0 -0.805910 0.672882 -1.134182 4 1 0 -2.212181 0.000075 1.476381 5 1 0 -0.326879 -1.450535 -1.688148 6 1 0 -0.326866 1.450330 -1.688343 7 1 0 -3.418353 0.000121 0.057031 8 8 0 -1.709218 1.166741 -0.175491 9 8 0 -1.709368 -1.166716 -0.175460 10 6 0 1.332287 -1.411900 0.238435 11 6 0 0.747458 -0.771068 1.462500 12 6 0 0.747906 0.771704 1.462258 13 6 0 1.332497 1.411848 0.237716 14 6 0 2.049379 0.729570 -0.673127 15 6 0 2.049343 -0.730180 -0.672689 16 1 0 1.187363 -2.489284 0.172959 17 1 0 -0.281520 -1.153901 1.626802 18 1 0 -0.280783 1.155142 1.626955 19 1 0 1.187622 2.489202 0.171677 20 1 0 2.572560 1.224110 -1.487302 21 1 0 2.572634 -1.225231 -1.486485 22 1 0 1.340274 -1.130170 2.332490 23 1 0 1.341405 1.130734 2.331817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287749 0.000000 3 C 2.287740 1.345889 0.000000 4 H 1.096510 3.040602 3.040610 0.000000 5 H 3.257710 1.068177 2.246164 3.958899 0.000000 6 H 3.257692 2.246162 1.068178 3.958931 2.900865 7 H 1.098412 2.948998 2.948975 1.862634 3.835005 8 O 1.456770 2.262640 1.406751 2.083929 3.324022 9 O 1.456778 1.406750 2.262633 2.083939 2.068829 10 C 3.967348 2.646120 3.286682 4.011164 2.542842 11 C 3.387231 3.027401 3.352716 3.058483 3.397420 12 C 3.387682 3.353039 3.027476 3.059040 4.002321 13 C 3.967506 3.286568 2.645932 4.011501 3.828278 14 C 4.606040 3.214445 2.892829 4.828400 3.380788 15 C 4.606022 2.892905 3.214658 4.828288 2.682629 16 H 4.349104 2.996771 3.959931 4.410524 2.614507 17 H 2.688501 2.851141 3.351888 2.254272 3.328505 18 H 2.689619 3.352833 2.851703 2.255471 4.216821 19 H 4.349256 3.959674 2.996407 4.410971 4.612395 20 H 5.429416 3.890775 3.441309 5.759811 3.949786 21 H 5.429484 3.441504 3.891209 5.759722 2.915236 22 H 4.338948 4.102767 4.458129 3.824959 4.364351 23 H 4.339726 4.458405 4.102894 3.825981 5.060261 6 7 8 9 10 6 H 0.000000 7 H 3.834936 0.000000 8 O 2.068827 2.082357 0.000000 9 O 3.324013 2.082352 2.333457 0.000000 10 C 3.828528 4.959364 4.008924 3.079463 0.000000 11 C 4.002074 4.463637 3.531767 2.979169 1.500342 12 C 3.397346 4.464048 2.979218 3.532392 2.570480 13 C 2.542571 4.959455 3.079423 4.009071 2.823748 14 C 2.682666 5.564289 3.816518 4.239311 2.435377 15 C 3.381204 5.564308 4.239374 3.816505 1.345013 16 H 4.612797 5.236716 4.677405 3.203379 1.089057 17 H 4.215954 3.692651 3.266797 2.299362 2.144411 18 H 3.328733 3.693654 2.299864 3.268116 3.334619 19 H 2.613925 5.236762 3.203297 4.677478 3.904354 20 H 2.915177 6.306675 4.478589 5.076602 3.386000 21 H 3.950502 6.306809 5.076858 4.478588 2.132757 22 H 5.060181 5.394423 4.567841 3.948604 2.112936 23 H 4.364282 5.395205 3.948948 4.568581 3.293526 11 12 13 14 15 11 C 0.000000 12 C 1.542772 0.000000 13 C 2.570504 1.500345 0.000000 14 C 2.916816 2.501095 1.345012 0.000000 15 C 2.501122 2.916743 2.435362 1.459750 0.000000 16 H 2.192874 3.534042 3.904367 3.438015 2.133677 17 H 1.110113 2.189691 3.334319 3.777595 3.301533 18 H 2.189659 1.110113 2.144424 3.301688 3.777868 19 H 3.534025 2.192886 1.089055 2.133688 3.438013 20 H 4.001633 3.497705 2.132765 1.086816 2.180963 21 H 3.497719 4.001557 3.385999 2.180961 1.086817 22 H 1.112325 2.173782 3.293933 3.604885 3.113498 23 H 2.173784 1.112329 2.112904 3.113173 3.604335 16 17 18 19 20 16 H 0.000000 17 H 2.460594 0.000000 18 H 4.189438 2.309043 0.000000 19 H 4.978486 4.189029 2.460440 0.000000 20 H 4.297037 4.847510 4.224324 2.504141 0.000000 21 H 2.504108 4.224196 4.847851 4.297065 2.449341 22 H 2.556197 1.768834 2.889334 4.218088 4.653168 23 H 4.217691 2.889721 1.768875 2.556421 4.013743 21 22 23 21 H 0.000000 22 H 4.014014 0.000000 23 H 4.652517 2.260904 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): 1.8101644 1.0183029 0.9611956 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 377.8414343450 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= 0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 0.000036 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) = -0.430891315538E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.19D-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=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-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=3.33D-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 -0.001968149 0.000000245 0.000536194 2 6 -0.008153727 0.000069489 -0.005948833 3 6 -0.008152835 -0.000069147 -0.005948477 4 1 -0.000000577 0.000000095 0.000017440 5 1 -0.000525999 -0.000003266 -0.000340603 6 1 -0.000525429 0.000003302 -0.000340133 7 1 -0.000217053 -0.000000016 0.000206995 8 8 -0.003720329 -0.000176967 -0.001035043 9 8 -0.003718752 0.000177381 -0.001031789 10 6 0.009102408 -0.001188753 0.005087356 11 6 0.002442445 -0.000041658 0.001252666 12 6 0.002433627 0.000041961 0.001251879 13 6 0.009105319 0.001189168 0.005088814 14 6 0.000972896 0.000161051 0.000022855 15 6 0.000971358 -0.000163083 0.000020179 16 1 0.001395965 -0.000163935 0.000819329 17 1 0.000093368 0.000065877 -0.000601014 18 1 0.000091835 -0.000066979 -0.000602261 19 1 0.001396599 0.000164168 0.000819347 20 1 -0.000062592 -0.000023016 -0.000112468 21 1 -0.000062915 0.000022921 -0.000112937 22 1 -0.000447684 -0.000008463 0.000474843 23 1 -0.000449778 0.000009624 0.000475662 ------------------------------------------------------------------- Cartesian Forces: Max 0.009105319 RMS 0.002645505 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 = 0.000000167 at pt 68 Maximum DWI gradient std dev = 0.003084071 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60712 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375494 0.000068 0.392474 2 6 0 -0.819449 -0.672870 -1.143855 3 6 0 -0.819406 0.672746 -1.143912 4 1 0 -2.211994 0.000077 1.476700 5 1 0 -0.337514 -1.450579 -1.695021 6 1 0 -0.337489 1.450375 -1.695208 7 1 0 -3.422850 0.000121 0.061360 8 8 0 -1.714105 1.166533 -0.176949 9 8 0 -1.714253 -1.166508 -0.176914 10 6 0 1.347409 -1.413704 0.246883 11 6 0 0.751706 -0.771083 1.464623 12 6 0 0.752140 0.771719 1.464379 13 6 0 1.347624 1.413652 0.246166 14 6 0 2.051115 0.729783 -0.673116 15 6 0 2.051076 -0.730396 -0.672683 16 1 0 1.214953 -2.493157 0.189139 17 1 0 -0.280129 -1.152818 1.615200 18 1 0 -0.279425 1.154038 1.615328 19 1 0 1.215224 2.493080 0.187857 20 1 0 2.571527 1.223740 -1.489507 21 1 0 2.571594 -1.224862 -1.488699 22 1 0 1.332156 -1.130620 2.342453 23 1 0 1.333247 1.131208 2.341798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287888 0.000000 3 C 2.287879 1.345616 0.000000 4 H 1.096484 3.042918 3.042925 0.000000 5 H 3.258125 1.068118 2.245986 3.959532 0.000000 6 H 3.258108 2.245984 1.068119 3.959562 2.900955 7 H 1.098449 2.946719 2.946698 1.862621 3.835193 8 O 1.456818 2.262459 1.406886 2.084002 3.323977 9 O 1.456826 1.406886 2.262453 2.084012 2.068999 10 C 3.984966 2.679228 3.314011 4.022509 2.571249 11 C 3.394637 3.046692 3.370087 3.062410 3.410494 12 C 3.395073 3.370403 3.046758 3.062952 4.013448 13 C 3.985127 3.313901 2.679044 4.022846 3.848600 14 C 4.611164 3.229422 2.909431 4.829935 3.391728 15 C 4.611145 2.909506 3.229633 4.829824 2.696146 16 H 4.375938 3.037945 3.992316 4.429221 2.654653 17 H 2.686031 2.851947 3.352044 2.253986 3.324082 18 H 2.687104 3.352956 2.852477 2.255143 4.212579 19 H 4.376098 3.992066 3.037588 4.429673 4.637745 20 H 5.432517 3.900682 3.452746 5.760018 3.956860 21 H 5.432582 3.452938 3.901111 5.759929 2.925137 22 H 4.339071 4.122290 4.476168 3.819555 4.380795 23 H 4.339827 4.476446 4.122411 3.820548 5.074739 6 7 8 9 10 6 H 0.000000 7 H 3.835129 0.000000 8 O 2.068996 2.082574 0.000000 9 O 3.323969 2.082570 2.333041 0.000000 10 C 3.848837 4.978824 4.026180 3.100724 0.000000 11 C 4.013197 4.471109 3.539681 2.988639 1.500238 12 C 3.410404 4.471506 2.988679 3.540292 2.571520 13 C 2.570970 4.978920 3.100690 4.026328 2.827356 14 C 2.696174 5.571010 3.822802 4.245013 2.436419 15 C 3.392133 5.571026 4.245077 3.822785 1.344491 16 H 4.638134 5.267065 4.701780 3.236394 1.089081 17 H 4.211734 3.690580 3.263047 2.295338 2.142249 18 H 3.324280 3.691539 2.295806 3.264322 3.333545 19 H 2.654069 5.267122 3.236322 4.701859 3.909465 20 H 2.925073 6.311496 4.482490 5.079773 3.386683 21 H 3.957563 6.311626 5.080027 4.482485 2.132261 22 H 5.074638 5.393703 4.572089 3.953366 2.114658 23 H 4.380712 5.394461 3.953693 4.572818 3.296277 11 12 13 14 15 11 C 0.000000 12 C 1.542803 0.000000 13 C 2.571541 1.500241 0.000000 14 C 2.917360 2.501596 1.344491 0.000000 15 C 2.501618 2.917297 2.436405 1.460179 0.000000 16 H 2.192486 3.535513 3.909477 3.439475 2.132877 17 H 1.110440 2.189102 3.333257 3.770314 3.293533 18 H 2.189071 1.110440 2.142263 3.293688 3.770586 19 H 3.535498 2.192497 1.089080 2.132886 3.439473 20 H 4.002243 3.498562 2.132268 1.086884 2.180990 21 H 3.498574 4.002177 3.386682 2.180989 1.086885 22 H 1.112103 2.174012 3.296662 3.615474 3.125390 23 H 2.174014 1.112106 2.114628 3.125089 3.614961 16 17 18 19 20 16 H 0.000000 17 H 2.462809 0.000000 18 H 4.191564 2.306855 0.000000 19 H 4.986238 4.191177 2.462658 0.000000 20 H 4.298077 4.839336 4.215778 2.502864 0.000000 21 H 2.502835 4.215649 4.839675 4.298101 2.448602 22 H 2.550882 1.768855 2.888868 4.217483 4.665079 23 H 4.217103 2.889239 1.768894 2.551095 4.027504 21 22 23 21 H 0.000000 22 H 4.027755 0.000000 23 H 4.664469 2.261829 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): 1.8044885 1.0110385 0.9557829 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 377.3527022661 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= 0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 0.000030 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) = -0.447632401749E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-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 -0.001867260 0.000000241 0.000458140 2 6 -0.007295239 0.000049203 -0.005163937 3 6 -0.007294260 -0.000048867 -0.005163499 4 1 0.000016836 0.000000085 0.000008782 5 1 -0.000505252 -0.000001360 -0.000328217 6 1 -0.000504731 0.000001385 -0.000327798 7 1 -0.000209362 -0.000000012 0.000209160 8 8 -0.003704209 -0.000154252 -0.001191969 9 8 -0.003702678 0.000154791 -0.001189018 10 6 0.008203662 -0.000899749 0.004545087 11 6 0.002401156 -0.000032087 0.001215710 12 6 0.002392964 0.000032318 0.001214689 13 6 0.008205846 0.000899961 0.004546388 14 6 0.000971569 0.000124282 0.000048392 15 6 0.000969980 -0.000126085 0.000045772 16 1 0.001269008 -0.000118295 0.000740595 17 1 0.000115023 0.000059598 -0.000527012 18 1 0.000113672 -0.000060615 -0.000528189 19 1 0.001269557 0.000118480 0.000740634 20 1 -0.000042815 -0.000015937 -0.000090177 21 1 -0.000043193 0.000015872 -0.000090655 22 1 -0.000379159 -0.000010325 0.000413234 23 1 -0.000381116 0.000011368 0.000413889 ------------------------------------------------------------------- Cartesian Forces: Max 0.008205846 RMS 0.002389963 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= -0.0000018191 Current lowest Hessian eigenvalue = 0.0000034031 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003369262 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.86481 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379028 0.000069 0.393299 2 6 0 -0.832830 -0.672760 -1.153210 3 6 0 -0.832785 0.672637 -1.153266 4 1 0 -2.211415 0.000079 1.476881 5 1 0 -0.348759 -1.450576 -1.702268 6 1 0 -0.348722 1.450373 -1.702445 7 1 0 -3.427672 0.000121 0.066188 8 8 0 -1.719491 1.166338 -0.178770 9 8 0 -1.719638 -1.166313 -0.178731 10 6 0 1.362502 -1.415203 0.255245 11 6 0 0.756335 -0.771085 1.466899 12 6 0 0.756753 0.771722 1.466653 13 6 0 1.362720 1.415151 0.254530 14 6 0 2.053048 0.729952 -0.673047 15 6 0 2.053006 -0.730569 -0.672618 16 1 0 1.242635 -2.496540 0.205280 17 1 0 -0.278116 -1.151753 1.603983 18 1 0 -0.277445 1.152952 1.604086 19 1 0 1.242917 2.496468 0.203998 20 1 0 2.570792 1.223464 -1.491476 21 1 0 2.570850 -1.224588 -1.490680 22 1 0 1.324668 -1.131133 2.352128 23 1 0 1.325719 1.131746 2.351490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288038 0.000000 3 C 2.288030 1.345396 0.000000 4 H 1.096468 3.044764 3.044770 0.000000 5 H 3.258491 1.068076 2.245822 3.959908 0.000000 6 H 3.258476 2.245821 1.068077 3.959936 2.900949 7 H 1.098479 2.944980 2.944960 1.862615 3.835579 8 O 1.456858 2.262296 1.406994 2.084065 3.323882 9 O 1.456866 1.406994 2.262291 2.084074 2.069125 10 C 4.002637 2.711909 3.340997 4.033398 2.600293 11 C 3.402616 3.065956 3.387462 3.066322 3.424406 12 C 3.403037 3.387770 3.066011 3.066848 4.025273 13 C 4.002799 3.340890 2.711727 4.033735 3.869188 14 C 4.616614 3.244449 2.926077 4.831206 3.403333 15 C 4.616594 2.926151 3.244656 4.831095 2.710546 16 H 4.402823 3.078835 4.024511 4.447531 2.695424 17 H 2.684451 2.852938 3.352384 2.254000 3.320479 18 H 2.685479 3.353261 2.853436 2.255114 4.208969 19 H 4.402991 4.024270 3.078484 4.447988 4.663307 20 H 5.435972 3.910848 3.464409 5.759976 3.964682 21 H 5.436033 3.464598 3.911271 5.759886 2.935976 22 H 4.339816 4.141534 4.493994 3.814392 4.397787 23 H 4.340548 4.494274 4.141646 3.815354 5.089716 6 7 8 9 10 6 H 0.000000 7 H 3.835522 0.000000 8 O 2.069123 2.082775 0.000000 9 O 3.323877 2.082771 2.332651 0.000000 10 C 3.869413 4.998465 4.043687 3.122477 0.000000 11 C 4.025018 4.479136 3.548457 2.999123 1.500144 12 C 3.424299 4.479518 2.999154 3.549052 2.572368 13 C 2.600005 4.998564 3.122449 4.043835 2.830354 14 C 2.710566 5.578299 3.829725 4.251273 2.437267 15 C 3.403725 5.578313 4.251338 3.829704 1.344042 16 H 4.663684 5.297587 4.726348 3.269866 1.089108 17 H 4.208148 3.689353 3.260263 2.292654 2.140124 18 H 3.320646 3.690269 2.293088 3.261494 3.332299 19 H 2.694839 5.297655 3.269804 4.726433 3.913834 20 H 2.935909 6.316998 4.486981 5.083515 3.387264 21 H 3.965370 6.317121 5.083765 4.486969 2.131828 22 H 5.089595 5.393515 4.577197 3.959076 2.116376 23 H 4.397689 5.394247 3.959383 4.577913 3.298870 11 12 13 14 15 11 C 0.000000 12 C 1.542807 0.000000 13 C 2.572387 1.500147 0.000000 14 C 2.917867 2.502087 1.344042 0.000000 15 C 2.502106 2.917813 2.437255 1.460521 0.000000 16 H 2.192114 3.536761 3.913844 3.440709 2.132149 17 H 1.110761 2.188508 3.332022 3.762979 3.285490 18 H 2.188479 1.110761 2.140139 3.285644 3.763248 19 H 3.536748 2.192123 1.089106 2.132158 3.440707 20 H 4.002807 3.499334 2.131835 1.086941 2.181026 21 H 3.499343 4.002751 3.387264 2.181025 1.086941 22 H 1.111876 2.174270 3.299232 3.625722 3.136881 23 H 2.174274 1.111880 2.116348 3.136601 3.625244 16 17 18 19 20 16 H 0.000000 17 H 2.465260 0.000000 18 H 4.193577 2.304705 0.000000 19 H 4.993008 4.193211 2.465113 0.000000 20 H 4.299001 4.831129 4.207129 2.501684 0.000000 21 H 2.501659 4.207001 4.831465 4.299022 2.448052 22 H 2.545589 1.768917 2.888491 4.216710 4.676564 23 H 4.216347 2.888844 1.768953 2.545790 4.040670 21 22 23 21 H 0.000000 22 H 4.040901 0.000000 23 H 4.675995 2.262880 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): 1.7990961 1.0036231 0.9502237 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 376.8593189682 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 0.000178 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) = -0.462715000220E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 -0.001768395 0.000000236 0.000387921 2 6 -0.006505734 0.000034935 -0.004460282 3 6 -0.006504746 -0.000034612 -0.004459828 4 1 0.000031335 0.000000077 0.000000733 5 1 -0.000476964 -0.000000158 -0.000308415 6 1 -0.000476494 0.000000174 -0.000308046 7 1 -0.000200705 -0.000000008 0.000209378 8 8 -0.003669474 -0.000126954 -0.001311064 9 8 -0.003668018 0.000127585 -0.001308406 10 6 0.007363557 -0.000669296 0.004036903 11 6 0.002351478 -0.000025656 0.001167834 12 6 0.002343936 0.000025788 0.001166617 13 6 0.007365154 0.000669362 0.004038058 14 6 0.000976101 0.000097725 0.000085394 15 6 0.000974489 -0.000099287 0.000082910 16 1 0.001141254 -0.000079838 0.000661326 17 1 0.000132393 0.000053585 -0.000456159 18 1 0.000131213 -0.000054523 -0.000457263 19 1 0.001141721 0.000079981 0.000661384 20 1 -0.000026463 -0.000010943 -0.000071522 21 1 -0.000026876 0.000010900 -0.000071992 22 1 -0.000313473 -0.000010812 0.000357005 23 1 -0.000315290 0.000011740 0.000357515 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365154 RMS 0.002156490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003641433 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.12250 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382751 0.000069 0.394074 2 6 0 -0.846091 -0.672671 -1.162185 3 6 0 -0.846044 0.672548 -1.162240 4 1 0 -2.210435 0.000081 1.476912 5 1 0 -0.360489 -1.450538 -1.709760 6 1 0 -0.360441 1.450335 -1.709929 7 1 0 -3.432833 0.000120 0.071534 8 8 0 -1.725412 1.166166 -0.180960 9 8 0 -1.725556 -1.166140 -0.180917 10 6 0 1.377541 -1.416429 0.263493 11 6 0 0.761371 -0.771078 1.469323 12 6 0 0.761773 0.771714 1.469074 13 6 0 1.377763 1.416378 0.262780 14 6 0 2.055218 0.730087 -0.672885 15 6 0 2.055172 -0.730706 -0.672462 16 1 0 1.270196 -2.499435 0.221234 17 1 0 -0.275453 -1.150707 1.593253 18 1 0 -0.274813 1.151885 1.593329 19 1 0 1.270489 2.499367 0.219953 20 1 0 2.570364 1.223261 -1.493219 21 1 0 2.570411 -1.224386 -1.492435 22 1 0 1.317937 -1.131689 2.361487 23 1 0 1.318945 1.132325 2.360863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288196 0.000000 3 C 2.288188 1.345218 0.000000 4 H 1.096463 3.046122 3.046128 0.000000 5 H 3.258822 1.068048 2.245670 3.959984 0.000000 6 H 3.258809 2.245670 1.068048 3.960009 2.900873 7 H 1.098501 2.943797 2.943779 1.862617 3.836237 8 O 1.456894 2.262151 1.407074 2.084117 3.323760 9 O 1.456902 1.407073 2.262146 2.084125 2.069215 10 C 4.020363 2.744135 3.367621 4.043818 2.629761 11 C 3.411206 3.085198 3.404843 3.070240 3.439012 12 C 3.411611 3.405143 3.085242 3.070750 4.037681 13 C 4.020526 3.367518 2.743953 4.044154 3.889941 14 C 4.622433 3.259561 2.942804 4.832218 3.415534 15 C 4.622412 2.942877 3.259763 4.832108 2.725723 16 H 4.429606 3.119229 4.056346 4.465322 2.736432 17 H 2.683845 2.854222 3.352995 2.254331 3.317684 18 H 2.684826 3.353836 2.854685 2.255402 4.205989 19 H 4.429782 4.056112 3.118884 4.465783 4.688884 20 H 5.439799 3.921263 3.476302 5.759678 3.973159 21 H 5.439855 3.476485 3.921677 5.759586 2.947635 22 H 4.341276 4.160526 4.511622 3.809565 4.415182 23 H 4.341983 4.511902 4.160628 3.810495 5.105062 6 7 8 9 10 6 H 0.000000 7 H 3.836186 0.000000 8 O 2.069213 2.082955 0.000000 9 O 3.323756 2.082952 2.332306 0.000000 10 C 3.890156 5.018283 4.061485 3.144735 0.000000 11 C 4.037422 4.487750 3.558151 3.010676 1.500057 12 C 3.438888 4.488117 3.010697 3.558729 2.573047 13 C 2.629465 5.018385 3.144711 4.061632 2.832807 14 C 2.725734 5.586207 3.837358 4.258163 2.437946 15 C 3.415914 5.586218 4.258229 3.837332 1.343656 16 H 4.689248 5.328101 4.751006 3.303624 1.089133 17 H 4.205194 3.689049 3.258546 2.291444 2.138051 18 H 3.317819 3.689920 2.291843 3.259730 3.330913 19 H 2.735845 5.328180 3.303571 4.751097 3.917501 20 H 2.947566 6.323203 4.492101 5.087858 3.387746 21 H 3.973831 6.323318 5.088104 4.492082 2.131455 22 H 5.104922 5.393949 4.583247 3.965836 2.118067 23 H 4.415067 5.394656 3.966122 4.583948 3.301295 11 12 13 14 15 11 C 0.000000 12 C 1.542793 0.000000 13 C 2.573063 1.500060 0.000000 14 C 2.918320 2.502543 1.343655 0.000000 15 C 2.502558 2.918274 2.437936 1.460793 0.000000 16 H 2.191767 3.537798 3.917510 3.441732 2.131497 17 H 1.111071 2.187913 3.330647 3.755635 3.277450 18 H 2.187885 1.111072 2.138066 3.277604 3.755901 19 H 3.537787 2.191775 1.089131 2.131505 3.441730 20 H 4.003311 3.500010 2.131460 1.086988 2.181067 21 H 3.500018 4.003264 3.387745 2.181066 1.086989 22 H 1.111649 2.174549 3.301635 3.635547 3.147880 23 H 2.174553 1.111652 2.118042 3.147622 3.635104 16 17 18 19 20 16 H 0.000000 17 H 2.467900 0.000000 18 H 4.195454 2.302592 0.000000 19 H 4.998802 4.195108 2.467758 0.000000 20 H 4.299796 4.822936 4.198441 2.500616 0.000000 21 H 2.500594 4.198314 4.823267 4.299814 2.447646 22 H 2.540411 1.769021 2.888188 4.215802 4.687549 23 H 4.215456 2.888524 1.769056 2.540600 4.053180 21 22 23 21 H 0.000000 22 H 4.053393 0.000000 23 H 4.687020 2.264015 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): 1.7939884 0.9960564 0.9445034 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 376.3608042497 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= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 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) = -0.476266929360E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-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 -0.001672881 0.000000232 0.000325416 2 6 -0.005784566 0.000024861 -0.003834563 3 6 -0.005783627 -0.000024552 -0.003834137 4 1 0.000042629 0.000000071 -0.000006676 5 1 -0.000443898 0.000000573 -0.000283934 6 1 -0.000443481 -0.000000564 -0.000283618 7 1 -0.000191185 -0.000000006 0.000207550 8 8 -0.003614537 -0.000098951 -0.001393196 9 8 -0.003613179 0.000099638 -0.001390819 10 6 0.006580313 -0.000488986 0.003562502 11 6 0.002293311 -0.000021522 0.001111733 12 6 0.002286435 0.000021542 0.001110376 13 6 0.006581449 0.000488951 0.003563526 14 6 0.000986418 0.000078369 0.000129553 15 6 0.000984822 -0.000079690 0.000127258 16 1 0.001015919 -0.000048693 0.000583547 17 1 0.000145407 0.000048017 -0.000389380 18 1 0.000144386 -0.000048878 -0.000390414 19 1 0.001016311 0.000048798 0.000583622 20 1 -0.000012206 -0.000007524 -0.000055489 21 1 -0.000012634 0.000007497 -0.000055936 22 1 -0.000251765 -0.000010516 0.000306347 23 1 -0.000253442 0.000011332 0.000306731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581449 RMS 0.001943874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003883697 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.38018 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386677 0.000070 0.394796 2 6 0 -0.859229 -0.672598 -1.170775 3 6 0 -0.859179 0.672476 -1.170829 4 1 0 -2.209061 0.000083 1.476782 5 1 0 -0.372593 -1.450475 -1.717382 6 1 0 -0.372534 1.450272 -1.717542 7 1 0 -3.438342 0.000120 0.077407 8 8 0 -1.731896 1.166023 -0.183523 9 8 0 -1.732037 -1.165995 -0.183475 10 6 0 1.392495 -1.417417 0.271593 11 6 0 0.766838 -0.771066 1.471888 12 6 0 0.767225 0.771701 1.471635 13 6 0 1.392719 1.417366 0.270882 14 6 0 2.057670 0.730193 -0.672597 15 6 0 2.057621 -0.730816 -0.672179 16 1 0 1.297430 -2.501859 0.236859 17 1 0 -0.272116 -1.149678 1.583110 18 1 0 -0.271508 1.150834 1.583159 19 1 0 1.297734 2.501795 0.235579 20 1 0 2.570276 1.223112 -1.494727 21 1 0 2.570311 -1.224238 -1.493955 22 1 0 1.312082 -1.132270 2.370499 23 1 0 1.313047 1.132930 2.369889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288360 0.000000 3 C 2.288353 1.345074 0.000000 4 H 1.096468 3.046983 3.046989 0.000000 5 H 3.259127 1.068029 2.245530 3.959725 0.000000 6 H 3.259115 2.245530 1.068029 3.959747 2.900747 7 H 1.098515 2.943184 2.943167 1.862628 3.837227 8 O 1.456927 2.262022 1.407124 2.084159 3.323626 9 O 1.456934 1.407123 2.262018 2.084165 2.069272 10 C 4.038142 2.775868 3.393857 4.053763 2.659445 11 C 3.420444 3.104426 3.422236 3.074195 3.454178 12 C 3.420833 3.422526 3.104457 3.074687 4.050566 13 C 4.038306 3.393758 2.775687 4.054097 3.910758 14 C 4.628675 3.274798 2.959658 4.833000 3.428275 15 C 4.628651 2.959730 3.274996 4.832890 2.741587 16 H 4.456146 3.158926 4.087659 4.482478 2.777309 17 H 2.684284 2.855905 3.353963 2.254997 3.315694 18 H 2.685220 3.354769 2.856332 2.256027 4.203641 19 H 4.456329 4.087431 3.158587 4.482942 4.714286 20 H 5.444034 3.931941 3.488448 5.759143 3.982225 21 H 5.444083 3.488624 3.932345 5.759049 2.960032 22 H 4.343549 4.179296 4.529072 3.805181 4.432850 23 H 4.344229 4.529351 4.179386 3.806078 5.120659 6 7 8 9 10 6 H 0.000000 7 H 3.837181 0.000000 8 O 2.069270 2.083116 0.000000 9 O 3.323622 2.083113 2.332018 0.000000 10 C 3.910962 5.038264 4.079597 3.167491 0.000000 11 C 4.050306 4.496982 3.568805 3.023339 1.499975 12 C 3.454036 4.497333 3.023349 3.569366 2.573578 13 C 2.659141 5.038369 3.167471 4.079742 2.834783 14 C 2.741590 5.594789 3.845771 4.265754 2.438480 15 C 3.428641 5.594797 4.265820 3.845741 1.343324 16 H 4.714638 5.358439 4.775657 3.337497 1.089155 17 H 4.202872 3.689738 3.257978 2.291825 2.136046 18 H 3.315795 3.690565 2.292188 3.259116 3.329418 19 H 2.776721 5.358527 3.337453 4.775752 3.920523 20 H 2.959962 6.330150 4.497910 5.092849 3.388133 21 H 3.982880 6.330256 5.093090 4.497883 2.131133 22 H 5.120502 5.395101 4.590314 3.973737 2.119713 23 H 4.432717 5.395779 3.974001 4.590999 3.303548 11 12 13 14 15 11 C 0.000000 12 C 1.542767 0.000000 13 C 2.573591 1.499978 0.000000 14 C 2.918705 2.502939 1.343324 0.000000 15 C 2.502951 2.918668 2.438472 1.461009 0.000000 16 H 2.191454 3.538642 3.920530 3.442563 2.130923 17 H 1.111371 2.187317 3.329164 3.748338 3.269473 18 H 2.187291 1.111371 2.136062 3.269625 3.748600 19 H 3.538633 2.191460 1.089154 2.130929 3.442561 20 H 4.003740 3.500581 2.131138 1.087028 2.181108 21 H 3.500586 4.003701 3.388132 2.181108 1.087029 22 H 1.111423 2.174841 3.303867 3.644874 3.158304 23 H 2.174845 1.111426 2.119689 3.158066 3.644464 16 17 18 19 20 16 H 0.000000 17 H 2.470681 0.000000 18 H 4.197172 2.300512 0.000000 19 H 5.003654 4.196847 2.470544 0.000000 20 H 4.300457 4.814811 4.189790 2.499670 0.000000 21 H 2.499652 4.189664 4.815136 4.300472 2.447350 22 H 2.535430 1.769172 2.887945 4.214798 4.697962 23 H 4.214469 2.888264 1.769203 2.535607 4.064973 21 22 23 21 H 0.000000 22 H 4.065170 0.000000 23 H 4.697472 2.265201 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): 1.7891669 0.9883391 0.9386095 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 375.8566784244 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= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 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) = -0.488414247033E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 -0.001581496 0.000000229 0.000270066 2 6 -0.005129879 0.000017717 -0.003282010 3 6 -0.005129023 -0.000017429 -0.003281643 4 1 0.000050570 0.000000063 -0.000013433 5 1 -0.000408179 0.000000982 -0.000256855 6 1 -0.000407816 -0.000000975 -0.000256589 7 1 -0.000180897 -0.000000002 0.000203578 8 8 -0.003538244 -0.000072890 -0.001439990 9 8 -0.003536989 0.000073607 -0.001437868 10 6 0.005852422 -0.000350551 0.003121775 11 6 0.002225811 -0.000018887 0.001049411 12 6 0.002219595 0.000018802 0.001047970 13 6 0.005853195 0.000350451 0.003122673 14 6 0.001002005 0.000063967 0.000176700 15 6 0.001000452 -0.000065059 0.000174624 16 1 0.000895370 -0.000024568 0.000508817 17 1 0.000154141 0.000042900 -0.000327307 18 1 0.000153266 -0.000043687 -0.000328262 19 1 0.000895695 0.000024640 0.000508905 20 1 0.000000846 -0.000005253 -0.000041427 21 1 0.000000418 0.000005238 -0.000041842 22 1 -0.000194868 -0.000009805 0.000261215 23 1 -0.000196394 0.000010514 0.000261493 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853195 RMS 0.001750676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004079345 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.63786 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390826 0.000070 0.395461 2 6 0 -0.872240 -0.672538 -1.178979 3 6 0 -0.872188 0.672417 -1.179032 4 1 0 -2.207319 0.000085 1.476480 5 1 0 -0.384967 -1.450395 -1.725026 6 1 0 -0.384897 1.450193 -1.725178 7 1 0 -3.444207 0.000120 0.083798 8 8 0 -1.738966 1.165911 -0.186450 9 8 0 -1.739105 -1.165882 -0.186399 10 6 0 1.407321 -1.418199 0.279508 11 6 0 0.772756 -0.771050 1.474586 12 6 0 0.773127 0.771685 1.474329 13 6 0 1.407547 1.418147 0.278799 14 6 0 2.060459 0.730278 -0.672148 15 6 0 2.060406 -0.730903 -0.671735 16 1 0 1.324137 -2.503841 0.252014 17 1 0 -0.268097 -1.148662 1.573656 18 1 0 -0.267519 1.149796 1.573676 19 1 0 1.324450 2.503781 0.250736 20 1 0 2.570582 1.223002 -1.495981 21 1 0 2.570604 -1.224128 -1.495223 22 1 0 1.307216 -1.132865 2.379138 23 1 0 1.308137 1.133548 2.378540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288529 0.000000 3 C 2.288523 1.344955 0.000000 4 H 1.096484 3.047346 3.047351 0.000000 5 H 3.259414 1.068019 2.245401 3.959103 0.000000 6 H 3.259404 2.245401 1.068019 3.959122 2.900589 7 H 1.098520 2.943143 2.943128 1.862648 3.838592 8 O 1.456958 2.261907 1.407145 2.084189 3.323490 9 O 1.456964 1.407145 2.261903 2.084195 2.069302 10 C 4.055965 2.807062 3.419675 4.063237 2.689143 11 C 3.430362 3.123640 3.439641 3.078229 3.469776 12 C 3.430735 3.439922 3.123659 3.078705 4.063828 13 C 4.056130 3.419578 2.806881 4.063569 3.931534 14 C 4.635400 3.290212 2.976693 4.833603 3.441511 15 C 4.635374 2.976763 3.290405 4.833492 2.758068 16 H 4.482309 3.197732 4.118295 4.498904 2.817707 17 H 2.685835 2.858091 3.355376 2.256024 3.314514 18 H 2.686725 3.356144 2.858482 2.257012 4.201931 19 H 4.482498 4.118074 3.197398 4.499370 4.739330 20 H 5.448732 3.942916 3.500896 5.758419 3.991840 21 H 5.448774 3.501063 3.943309 5.758321 2.973114 22 H 4.346726 4.197872 4.546363 3.801357 4.450671 23 H 4.347379 4.546640 4.197950 3.802221 5.136401 6 7 8 9 10 6 H 0.000000 7 H 3.838552 0.000000 8 O 2.069300 2.083255 0.000000 9 O 3.323487 2.083253 2.331793 0.000000 10 C 3.931728 5.058385 4.098032 3.190726 0.000000 11 C 4.063567 4.506858 3.580448 3.037138 1.499896 12 C 3.469617 4.507194 3.037139 3.580991 2.573984 13 C 2.688830 5.058492 3.190709 4.098174 2.836346 14 C 2.758064 5.604100 3.855037 4.274115 2.438891 15 C 3.441864 5.604105 4.274182 3.855002 1.343041 16 H 4.739670 5.388435 4.800202 3.371319 1.089172 17 H 4.201190 3.691484 3.258632 2.293895 2.134126 18 H 3.314582 3.692267 2.294223 3.259723 3.327846 19 H 2.817118 5.388532 3.371282 4.800300 3.922960 20 H 2.973046 6.337889 4.504479 5.098546 3.388433 21 H 3.992476 6.337985 5.098781 4.504443 2.130859 22 H 5.136229 5.397060 4.598460 3.982856 2.121293 23 H 4.450520 5.397710 3.983097 4.599128 3.305629 11 12 13 14 15 11 C 0.000000 12 C 1.542736 0.000000 13 C 2.573996 1.499898 0.000000 14 C 2.919012 2.503259 1.343041 0.000000 15 C 2.503268 2.918982 2.438884 1.461181 0.000000 16 H 2.191179 3.539314 3.922967 3.443221 2.130426 17 H 1.111656 2.186721 3.327604 3.741153 3.261630 18 H 2.186697 1.111657 2.134143 3.261779 3.741409 19 H 3.539307 2.191185 1.089171 2.130431 3.443220 20 H 4.004085 3.501039 2.130863 1.087062 2.181148 21 H 3.501043 4.004053 3.388432 2.181147 1.087062 22 H 1.111203 2.175142 3.305927 3.653631 3.168075 23 H 2.175146 1.111205 2.121271 3.167856 3.653254 16 17 18 19 20 16 H 0.000000 17 H 2.473551 0.000000 18 H 4.198717 2.298459 0.000000 19 H 5.007622 4.198412 2.473421 0.000000 20 H 4.300985 4.806824 4.181265 2.498852 0.000000 21 H 2.498836 4.181140 4.807141 4.300997 2.447131 22 H 2.530715 1.769368 2.887750 4.213737 4.707733 23 H 4.213427 2.888051 1.769396 2.530880 4.075988 21 22 23 21 H 0.000000 22 H 4.076169 0.000000 23 H 4.707281 2.266412 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): 1.7846341 0.9804735 0.9325315 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 375.3465333477 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= 0.000267 0.000000 0.000194 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) = -0.499279088119E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-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 -0.001494674 0.000000223 0.000221046 2 6 -0.004538777 0.000012643 -0.002796913 3 6 -0.004538028 -0.000012378 -0.002796620 4 1 0.000055148 0.000000057 -0.000019530 5 1 -0.000371448 0.000001166 -0.000228764 6 1 -0.000371139 -0.000001163 -0.000228550 7 1 -0.000169963 0.000000001 0.000197408 8 8 -0.003440141 -0.000050315 -0.001453756 9 8 -0.003438996 0.000051040 -0.001451873 10 6 0.005178736 -0.000246266 0.002714758 11 6 0.002147972 -0.000017097 0.000982349 12 6 0.002142418 0.000016914 0.000980878 13 6 0.005179234 0.000246122 0.002715551 14 6 0.001021792 0.000052863 0.000223041 15 6 0.001020322 -0.000053747 0.000221204 16 1 0.000781300 -0.000006875 0.000438295 17 1 0.000158793 0.000038166 -0.000270381 18 1 0.000158050 -0.000038879 -0.000271256 19 1 0.000781567 0.000006921 0.000438392 20 1 0.000013199 -0.000003774 -0.000028959 21 1 0.000012785 0.000003769 -0.000029335 22 1 -0.000143387 -0.000008898 0.000221413 23 1 -0.000144764 0.000009506 0.000221602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179234 RMS 0.001575344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004211808 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 4.89554 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395216 0.000071 0.396065 2 6 0 -0.885124 -0.672489 -1.186795 3 6 0 -0.885070 0.672369 -1.186847 4 1 0 -2.205253 0.000087 1.475994 5 1 0 -0.397518 -1.450306 -1.732593 6 1 0 -0.397437 1.450104 -1.732738 7 1 0 -3.450433 0.000120 0.090683 8 8 0 -1.746635 1.165832 -0.189729 9 8 0 -1.746772 -1.165801 -0.189674 10 6 0 1.421974 -1.418806 0.287195 11 6 0 0.779132 -0.771035 1.477407 12 6 0 0.779487 0.771669 1.477145 13 6 0 1.422202 1.418754 0.286488 14 6 0 2.063645 0.730345 -0.671507 15 6 0 2.063587 -0.730972 -0.671100 16 1 0 1.350118 -2.505420 0.266564 17 1 0 -0.263396 -1.147659 1.564985 18 1 0 -0.262847 1.148770 1.564976 19 1 0 1.350440 2.505363 0.265288 20 1 0 2.571358 1.222919 -1.496954 21 1 0 2.571366 -1.224045 -1.496209 22 1 0 1.303439 -1.133459 2.387379 23 1 0 1.304317 1.134164 2.386791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288703 0.000000 3 C 2.288698 1.344858 0.000000 4 H 1.096509 3.047219 3.047223 0.000000 5 H 3.259690 1.068014 2.245282 3.958103 0.000000 6 H 3.259681 2.245282 1.068014 3.958120 2.900410 7 H 1.098517 2.943665 2.943652 1.862675 3.840359 8 O 1.456987 2.261806 1.407140 2.084209 3.323360 9 O 1.456993 1.407140 2.261803 2.084214 2.069306 10 C 4.073820 2.837664 3.445035 4.072257 2.718655 11 C 3.440987 3.142838 3.457055 3.082399 3.485687 12 C 3.441343 3.457325 3.142843 3.082858 4.077368 13 C 4.073984 3.444940 2.837483 4.072588 3.952160 14 C 4.642677 3.305859 2.993970 4.834100 3.455208 15 C 4.642649 2.994037 3.306046 4.833990 2.775112 16 H 4.507970 3.235459 4.148110 4.514527 2.857294 17 H 2.688553 2.860878 3.357314 2.257443 3.314152 18 H 2.689398 3.358044 2.861232 2.258391 4.200868 19 H 4.508163 4.147895 3.235131 4.514994 4.763843 20 H 5.453966 3.954243 3.513711 5.757583 4.001985 21 H 5.453999 3.513869 3.954623 5.757481 2.986862 22 H 4.350893 4.216280 4.563516 3.798219 4.468536 23 H 4.351517 4.563788 4.216344 3.799048 5.152189 6 7 8 9 10 6 H 0.000000 7 H 3.840325 0.000000 8 O 2.069304 2.083373 0.000000 9 O 3.323358 2.083370 2.331633 0.000000 10 C 3.952345 5.078614 4.116782 3.214400 0.000000 11 C 4.077107 4.517400 3.593090 3.052079 1.499819 12 C 3.485509 4.517719 3.052069 3.593614 2.574287 13 C 2.718335 5.078723 3.214386 4.116922 2.837560 14 C 2.775102 5.614197 3.865228 4.283317 2.439200 15 C 3.455548 5.614198 4.283384 3.865188 1.342799 16 H 4.764172 5.417929 4.824539 3.404917 1.089183 17 H 4.200157 3.694343 3.260561 2.297729 2.132309 18 H 3.314187 3.695083 2.298023 3.261605 3.326229 19 H 2.856704 5.418035 3.404888 4.824640 3.924882 20 H 2.986797 6.346479 4.511891 5.105018 3.388655 21 H 4.002601 6.346564 5.105246 4.511845 2.130625 22 H 5.152004 5.399918 4.607730 3.993248 2.122793 23 H 4.468367 5.400538 3.993466 4.608379 3.307538 11 12 13 14 15 11 C 0.000000 12 C 1.542704 0.000000 13 C 2.574296 1.499822 0.000000 14 C 2.919237 2.503492 1.342799 0.000000 15 C 2.503500 2.919212 2.439195 1.461317 0.000000 16 H 2.190949 3.539836 3.924887 3.443729 2.130004 17 H 1.111926 2.186124 3.325999 3.734154 3.254005 18 H 2.186102 1.111927 2.132326 3.254152 3.734403 19 H 3.539831 2.190954 1.089182 2.130008 3.443728 20 H 4.004341 3.501385 2.130628 1.087090 2.181183 21 H 3.501387 4.004316 3.388654 2.181182 1.087091 22 H 1.110990 2.175446 3.307815 3.661757 3.177124 23 H 2.175450 1.110993 2.122772 3.176922 3.661410 16 17 18 19 20 16 H 0.000000 17 H 2.476457 0.000000 18 H 4.200076 2.296429 0.000000 19 H 5.010783 4.199791 2.476334 0.000000 20 H 4.301388 4.799056 4.172965 2.498160 0.000000 21 H 2.498147 4.172843 4.799362 4.301397 2.446964 22 H 2.526324 1.769606 2.887589 4.212660 4.716798 23 H 4.212367 2.887872 1.769632 2.526477 4.086165 21 22 23 21 H 0.000000 22 H 4.086332 0.000000 23 H 4.716382 2.267624 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): 1.7803937 0.9724644 0.9262624 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 374.8300960154 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= 0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000009 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) = -0.508978172232E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.43D-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 -0.001412614 0.000000221 0.000177424 2 6 -0.004007619 0.000009002 -0.002373045 3 6 -0.004006984 -0.000008760 -0.002372834 4 1 0.000056470 0.000000053 -0.000024942 5 1 -0.000334961 0.000001200 -0.000200863 6 1 -0.000334706 -0.000001200 -0.000200697 7 1 -0.000158536 0.000000001 0.000189037 8 8 -0.003320597 -0.000031945 -0.001437461 9 8 -0.003319565 0.000032655 -0.001435794 10 6 0.004558359 -0.000169247 0.002341522 11 6 0.002059101 -0.000015638 0.000911654 12 6 0.002054193 0.000015377 0.000910205 13 6 0.004558659 0.000169076 0.002342229 14 6 0.001044190 0.000043866 0.000265391 15 6 0.001042835 -0.000044565 0.000263795 16 1 0.000674943 0.000005152 0.000372844 17 1 0.000159665 0.000033723 -0.000218933 18 1 0.000159040 -0.000034363 -0.000219728 19 1 0.000675159 -0.000005127 0.000372947 20 1 0.000025062 -0.000002822 -0.000017902 21 1 0.000024674 0.000002823 -0.000018235 22 1 -0.000097769 -0.000007923 0.000186633 23 1 -0.000099000 0.000008438 0.000186754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558659 RMS 0.001416305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004266172 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.15321 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399871 0.000072 0.396602 2 6 0 -0.897879 -0.672448 -1.194219 3 6 0 -0.897823 0.672329 -1.194270 4 1 0 -2.202934 0.000089 1.475316 5 1 0 -0.410161 -1.450212 -1.739994 6 1 0 -0.410071 1.450010 -1.740133 7 1 0 -3.457018 0.000120 0.098013 8 8 0 -1.754907 1.165784 -0.193335 9 8 0 -1.755041 -1.165751 -0.193276 10 6 0 1.436404 -1.419268 0.294609 11 6 0 0.785965 -0.771021 1.480334 12 6 0 0.786305 0.771654 1.480067 13 6 0 1.436632 1.419215 0.293904 14 6 0 2.067291 0.730398 -0.670648 15 6 0 2.067229 -0.731027 -0.670246 16 1 0 1.375186 -2.506641 0.280380 17 1 0 -0.258028 -1.146668 1.557184 18 1 0 -0.257508 1.147757 1.557146 19 1 0 1.375516 2.506585 0.279108 20 1 0 2.572693 1.222853 -1.497615 21 1 0 2.572687 -1.223980 -1.496884 22 1 0 1.300836 -1.134043 2.395197 23 1 0 1.301670 1.134770 2.394617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288881 0.000000 3 C 2.288876 1.344777 0.000000 4 H 1.096544 3.046620 3.046623 0.000000 5 H 3.259956 1.068015 2.245174 3.956719 0.000000 6 H 3.259948 2.245174 1.068015 3.956734 2.900221 7 H 1.098506 2.944725 2.944714 1.862711 3.842535 8 O 1.457014 2.261717 1.407111 2.084220 3.323241 9 O 1.457019 1.407111 2.261714 2.084224 2.069289 10 C 4.091691 2.867616 3.469893 4.080861 2.747793 11 C 3.452335 3.162005 3.474465 3.086771 3.501789 12 C 3.452674 3.474725 3.161999 3.087213 4.091089 13 C 4.091855 3.469799 2.867435 4.081188 3.972530 14 C 4.650584 3.321797 3.011553 4.834597 3.469341 15 C 4.650554 3.011617 3.321978 4.834486 2.792677 16 H 4.533010 3.271931 4.176962 4.529295 2.895759 17 H 2.692481 2.864351 3.359849 2.259295 3.314614 18 H 2.693282 3.360540 2.864668 2.260204 4.200461 19 H 4.533207 4.176754 3.271607 4.529763 4.787657 20 H 5.459821 3.965991 3.526978 5.756743 4.012660 21 H 5.459846 3.527126 3.966358 5.756637 3.001276 22 H 4.356126 4.234539 4.580541 3.795898 4.486343 23 H 4.356721 4.580807 4.234588 3.796692 5.167930 6 7 8 9 10 6 H 0.000000 7 H 3.842505 0.000000 8 O 2.069288 2.083468 0.000000 9 O 3.323239 2.083466 2.331535 0.000000 10 C 3.972707 5.098911 4.135825 3.238460 0.000000 11 C 4.090830 4.528618 3.606718 3.068142 1.499746 12 C 3.501596 4.528922 3.068122 3.607222 2.574506 13 C 2.747466 5.099021 3.238449 4.135961 2.838483 14 C 2.792662 5.625134 3.876413 4.293423 2.439427 15 C 3.469668 5.625131 4.293490 3.876368 1.342594 16 H 4.787975 5.446771 4.848566 3.438118 1.089188 17 H 4.199780 3.698357 3.263801 2.303371 2.130611 18 H 3.314616 3.699055 2.303630 3.264797 3.324599 19 H 2.895170 5.446885 3.438095 4.848669 3.926356 20 H 3.001215 6.355983 4.520235 5.112339 3.388809 21 H 4.013257 6.356057 5.112560 4.520178 2.130427 22 H 5.167735 5.403754 4.618145 4.004944 2.124194 23 H 4.486156 5.404345 4.005137 4.618773 3.309274 11 12 13 14 15 11 C 0.000000 12 C 1.542675 0.000000 13 C 2.574513 1.499748 0.000000 14 C 2.919379 2.503638 1.342594 0.000000 15 C 2.503643 2.919360 2.439422 1.461425 0.000000 16 H 2.190764 3.540233 3.926360 3.444108 2.129652 17 H 1.112177 2.185529 3.324381 3.727427 3.246693 18 H 2.185509 1.112178 2.130629 3.246835 3.727667 19 H 3.540229 2.190767 1.089187 2.129655 3.444107 20 H 4.004511 3.501622 2.130430 1.087115 2.181211 21 H 3.501624 4.004491 3.388808 2.181211 1.087115 22 H 1.110788 2.175749 3.309532 3.669196 3.185391 23 H 2.175754 1.110791 2.124175 3.185206 3.668878 16 17 18 19 20 16 H 0.000000 17 H 2.479343 0.000000 18 H 4.201244 2.294426 0.000000 19 H 5.013227 4.200977 2.479226 0.000000 20 H 4.301676 4.791598 4.165002 2.497588 0.000000 21 H 2.497578 4.164883 4.791892 4.301683 2.446833 22 H 2.522301 1.769882 2.887452 4.211602 4.725100 23 H 4.211327 2.887718 1.769905 2.522442 4.095452 21 22 23 21 H 0.000000 22 H 4.095605 0.000000 23 H 4.724718 2.268813 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): 1.7764506 0.9643195 0.9197986 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 374.3072880442 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= 0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000016 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) = -0.517621846325E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-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 -0.001335393 0.000000218 0.000138305 2 6 -0.003532190 0.000006378 -0.002004077 3 6 -0.003531692 -0.000006160 -0.002003960 4 1 0.000054745 0.000000047 -0.000029615 5 1 -0.000299661 0.000001136 -0.000174030 6 1 -0.000299455 -0.000001136 -0.000173904 7 1 -0.000146820 0.000000005 0.000178543 8 8 -0.003180897 -0.000017863 -0.001394630 9 8 -0.003179971 0.000018544 -0.001393154 10 6 0.003990616 -0.000113562 0.002002099 11 6 0.001959069 -0.000014206 0.000838174 12 6 0.001954775 0.000013885 0.000836793 13 6 0.003990778 0.000113380 0.002002732 14 6 0.001067096 0.000036185 0.000301298 15 6 0.001065875 -0.000036726 0.000299933 16 1 0.000577176 0.000012400 0.000313072 17 1 0.000157167 0.000029501 -0.000173219 18 1 0.000156647 -0.000030070 -0.000173934 19 1 0.000577350 -0.000012392 0.000313178 20 1 0.000036421 -0.000002194 -0.000008186 21 1 0.000036070 0.000002200 -0.000008475 22 1 -0.000058309 -0.000006949 0.000156493 23 1 -0.000059397 0.000007379 0.000156562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990778 RMS 0.001272040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233192 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.41087 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404816 0.000073 0.397062 2 6 0 -0.910503 -0.672415 -1.201247 3 6 0 -0.910445 0.672296 -1.201298 4 1 0 -2.200458 0.000091 1.474437 5 1 0 -0.422820 -1.450117 -1.747149 6 1 0 -0.422722 1.449914 -1.747283 7 1 0 -3.463962 0.000120 0.105713 8 8 0 -1.763772 1.165764 -0.197235 9 8 0 -1.763904 -1.165729 -0.197172 10 6 0 1.450559 -1.419612 0.301705 11 6 0 0.793241 -0.771010 1.483347 12 6 0 0.793565 0.771641 1.483075 13 6 0 1.450788 1.419558 0.301002 14 6 0 2.071463 0.730440 -0.669549 15 6 0 2.071397 -0.731071 -0.669152 16 1 0 1.399167 -2.507553 0.293348 17 1 0 -0.252024 -1.145695 1.550321 18 1 0 -0.251531 1.146762 1.550253 19 1 0 1.399504 2.507499 0.292079 20 1 0 2.574686 1.222798 -1.497930 21 1 0 2.574665 -1.223925 -1.497212 22 1 0 1.299465 -1.134606 2.402568 23 1 0 1.300257 1.135353 2.401996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289061 0.000000 3 C 2.289057 1.344711 0.000000 4 H 1.096586 3.045576 3.045579 0.000000 5 H 3.260214 1.068019 2.245076 3.954961 0.000000 6 H 3.260207 2.245076 1.068019 3.954973 2.900031 7 H 1.098487 2.946286 2.946276 1.862752 3.845105 8 O 1.457039 2.261639 1.407060 2.084221 3.323134 9 O 1.457044 1.407060 2.261636 2.084225 2.069254 10 C 4.109564 2.896857 3.494201 4.089105 2.776380 11 C 3.464412 3.181117 3.491848 3.091425 3.517967 12 C 3.464735 3.492095 3.181098 3.091850 4.104893 13 C 4.109726 3.494109 2.896676 4.089430 3.992539 14 C 4.659203 3.338087 3.029508 4.835225 3.483891 15 C 4.659170 3.029569 3.338263 4.835113 2.810733 16 H 4.557327 3.306981 4.204726 4.543187 2.932821 17 H 2.697648 2.868573 3.363037 2.261632 3.315894 18 H 2.698404 3.363689 2.868854 2.262503 4.200712 19 H 4.557528 4.204523 3.306662 4.543654 4.810618 20 H 5.466397 3.978240 3.540789 5.756039 4.023882 21 H 5.466413 3.540926 3.978595 5.755929 3.016380 22 H 4.362482 4.252653 4.597440 3.794526 4.503994 23 H 4.363048 4.597699 4.252688 3.795285 5.183536 6 7 8 9 10 6 H 0.000000 7 H 3.845080 0.000000 8 O 2.069252 2.083542 0.000000 9 O 3.323132 2.083541 2.331493 0.000000 10 C 3.992708 5.119235 4.155122 3.262837 0.000000 11 C 4.104637 4.540516 3.621293 3.085277 1.499676 12 C 3.517758 4.540804 3.085247 3.621779 2.574658 13 C 2.776047 5.119346 3.262828 4.155253 2.839170 14 C 2.810714 5.636961 3.888652 4.304490 2.439586 15 C 3.484206 5.636954 4.304557 3.888602 1.342420 16 H 4.810926 5.474820 4.872177 3.470752 1.089186 17 H 4.200062 3.703556 3.268360 2.310825 2.129052 18 H 3.315864 3.704213 2.311050 3.269309 3.322989 19 H 2.932233 5.474941 3.470734 4.872281 3.927455 20 H 3.016325 6.366465 4.529600 5.120586 3.388906 21 H 4.024461 6.366527 5.120800 4.529533 2.130261 22 H 5.183333 5.408639 4.629698 4.017940 2.125484 23 H 4.503790 5.409200 4.018109 4.630305 3.310839 11 12 13 14 15 11 C 0.000000 12 C 1.542652 0.000000 13 C 2.574665 1.499678 0.000000 14 C 2.919446 2.503700 1.342420 0.000000 15 C 2.503703 2.919432 2.439582 1.461511 0.000000 16 H 2.190622 3.540525 3.927458 3.444379 2.129363 17 H 1.112408 2.184939 3.322783 3.721061 3.239793 18 H 2.184920 1.112409 2.129069 3.239930 3.721292 19 H 3.540522 2.190625 1.089186 2.129366 3.444378 20 H 4.004602 3.501761 2.130263 1.087137 2.181233 21 H 3.501762 4.004586 3.388905 2.181233 1.087137 22 H 1.110600 2.176047 3.311077 3.675906 3.192834 23 H 2.176052 1.110602 2.125466 3.192664 3.675615 16 17 18 19 20 16 H 0.000000 17 H 2.482150 0.000000 18 H 4.202217 2.292457 0.000000 19 H 5.015052 4.201969 2.482040 0.000000 20 H 4.301865 4.784547 4.157488 2.497127 0.000000 21 H 2.497119 4.157373 4.784828 4.301871 2.446723 22 H 2.518677 1.770188 2.887329 4.210594 4.732593 23 H 4.210337 2.887577 1.770209 2.518806 4.103808 21 22 23 21 H 0.000000 22 H 4.103949 0.000000 23 H 4.732243 2.269959 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): 1.7728116 0.9560498 0.9131412 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 373.7782774730 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= 0.000356 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000024 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) = -0.525313530227E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=6.07D-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 -0.001263022 0.000000213 0.000102898 2 6 -0.003108016 0.000004468 -0.001683858 3 6 -0.003107634 -0.000004274 -0.001683816 4 1 0.000050290 0.000000044 -0.000033467 5 1 -0.000266215 0.000001014 -0.000148871 6 1 -0.000266057 -0.000001016 -0.000148785 7 1 -0.000135076 0.000000005 0.000166086 8 8 -0.003023177 -0.000007762 -0.001329249 9 8 -0.003022353 0.000008403 -0.001327941 10 6 0.003474948 -0.000074299 0.001696357 11 6 0.001848432 -0.000012632 0.000762616 12 6 0.001844717 0.000012274 0.000761335 13 6 0.003475015 0.000074109 0.001696927 14 6 0.001088036 0.000029338 0.000329104 15 6 0.001086964 -0.000029747 0.000327951 16 1 0.000488598 0.000015821 0.000259378 17 1 0.000151798 0.000025469 -0.000133411 18 1 0.000151366 -0.000025970 -0.000134047 19 1 0.000488737 -0.000015825 0.000259481 20 1 0.000047123 -0.000001757 0.000000204 21 1 0.000046814 0.000001767 -0.000000042 22 1 -0.000025169 -0.000006013 0.000130560 23 1 -0.000026120 0.000006370 0.000130592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475015 RMS 0.001141146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112276 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.66853 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410078 0.000073 0.397432 2 6 0 -0.922994 -0.672387 -1.207872 3 6 0 -0.922935 0.672269 -1.207923 4 1 0 -2.197946 0.000093 1.473353 5 1 0 -0.435430 -1.450024 -1.753986 6 1 0 -0.435325 1.449821 -1.754117 7 1 0 -3.471258 0.000121 0.113684 8 8 0 -1.773210 1.165769 -0.201386 9 8 0 -1.773339 -1.165732 -0.201318 10 6 0 1.464392 -1.419861 0.308441 11 6 0 0.800930 -0.771003 1.486418 12 6 0 0.801239 0.771631 1.486141 13 6 0 1.464621 1.419807 0.307740 14 6 0 2.076227 0.730472 -0.668197 15 6 0 2.076157 -0.731105 -0.667805 16 1 0 1.421911 -2.508208 0.305369 17 1 0 -0.245429 -1.144745 1.544440 18 1 0 -0.244961 1.145791 1.544344 19 1 0 1.422255 2.508156 0.304105 20 1 0 2.577442 1.222751 -1.497868 21 1 0 2.577407 -1.223877 -1.497162 22 1 0 1.299354 -1.135138 2.409473 23 1 0 1.300103 1.135903 2.408907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289241 0.000000 3 C 2.289237 1.344657 0.000000 4 H 1.096634 3.044126 3.044128 0.000000 5 H 3.260463 1.068025 2.244989 3.952850 0.000000 6 H 3.260457 2.244989 1.068025 3.952861 2.899845 7 H 1.098460 2.948292 2.948284 1.862799 3.848033 8 O 1.457062 2.261570 1.406992 2.084215 3.323040 9 O 1.457066 1.406992 2.261568 2.084217 2.069203 10 C 4.127427 2.925326 3.517912 4.097074 2.804254 11 C 3.477214 3.200131 3.509162 3.096452 3.534102 12 C 3.477520 3.509398 3.200099 3.096861 4.118680 13 C 4.127588 3.517821 2.925145 4.097395 4.012087 14 C 4.668617 3.354786 3.047896 4.836140 3.498846 15 C 4.668582 3.047954 3.354958 4.836028 2.829259 16 H 4.580840 3.340467 4.231288 4.556219 2.968235 17 H 2.704061 2.873576 3.366907 2.264516 3.317969 18 H 2.704775 3.367520 2.873820 2.265351 4.201608 19 H 4.581044 4.231090 3.340153 4.556685 4.832589 20 H 5.473798 3.991077 3.555241 5.755639 4.035681 21 H 5.473806 3.555367 3.991419 5.755524 3.032209 22 H 4.370000 4.270615 4.614200 3.794230 4.521396 23 H 4.370536 4.614452 4.270634 3.794954 5.198920 6 7 8 9 10 6 H 0.000000 7 H 3.848012 0.000000 8 O 2.069202 2.083595 0.000000 9 O 3.323038 2.083594 2.331500 0.000000 10 C 4.012250 5.139545 4.174623 3.287452 0.000000 11 C 4.118428 4.553088 3.636751 3.103405 1.499610 12 C 3.533879 4.553361 3.103366 3.637217 2.574760 13 C 2.803917 5.139656 3.287445 4.174750 2.839668 14 C 2.829237 5.649720 3.901995 4.316564 2.439693 15 C 3.499151 5.649710 4.316631 3.901939 1.342273 16 H 4.832888 5.501959 4.895274 3.502656 1.089180 17 H 4.200990 3.709953 3.274217 2.320048 2.127645 18 H 3.317908 3.710571 2.320240 3.275120 3.321433 19 H 2.967651 5.502087 3.502645 4.895378 3.928246 20 H 3.032159 6.377985 4.540076 5.129833 3.388957 21 H 4.036241 6.378036 5.130040 4.539998 2.130121 22 H 5.198712 5.414627 4.642349 4.032197 2.126650 23 H 4.521175 5.415158 4.032341 4.642935 3.312232 11 12 13 14 15 11 C 0.000000 12 C 1.542634 0.000000 13 C 2.574765 1.499612 0.000000 14 C 2.919448 2.503690 1.342273 0.000000 15 C 2.503692 2.919437 2.439690 1.461578 0.000000 16 H 2.190520 3.540735 3.928248 3.444563 2.129131 17 H 1.112617 2.184356 3.321239 3.715144 3.233402 18 H 2.184339 1.112618 2.127662 3.233534 3.715364 19 H 3.540733 2.190522 1.089179 2.129133 3.444562 20 H 4.004624 3.501816 2.130123 1.087156 2.181248 21 H 3.501816 4.004612 3.388956 2.181248 1.087156 22 H 1.110428 2.176334 3.312452 3.681859 3.199422 23 H 2.176338 1.110430 2.126633 3.199267 3.681594 16 17 18 19 20 16 H 0.000000 17 H 2.484824 0.000000 18 H 4.203002 2.290536 0.000000 19 H 5.016364 4.202772 2.484721 0.000000 20 H 4.301973 4.777999 4.150534 2.496764 0.000000 21 H 2.496757 4.150423 4.778267 4.301977 2.446627 22 H 2.515471 1.770516 2.887212 4.209664 4.739247 23 H 4.209424 2.887443 1.770534 2.515590 4.111207 21 22 23 21 H 0.000000 22 H 4.111337 0.000000 23 H 4.738928 2.271041 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): 1.7694852 0.9476704 0.9062957 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 373.2435197483 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= 0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000030 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) = -0.532149434994E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-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 -0.001195478 0.000000209 0.000070587 2 6 -0.002730501 0.000003063 -0.001406594 3 6 -0.002730238 -0.000002895 -0.001406629 4 1 0.000043498 0.000000042 -0.000036395 5 1 -0.000235068 0.000000863 -0.000125763 6 1 -0.000234949 -0.000000865 -0.000125707 7 1 -0.000123600 0.000000004 0.000151919 8 8 -0.002850335 -0.000001101 -0.001245655 9 8 -0.002849608 0.000001697 -0.001244502 10 6 0.003010769 -0.000047430 0.001423902 11 6 0.001728434 -0.000010910 0.000685667 12 6 0.001725252 0.000010531 0.000684507 13 6 0.003010780 0.000047238 0.001424418 14 6 0.001104399 0.000023105 0.000347952 15 6 0.001103478 -0.000023406 0.000346993 16 1 0.000409567 0.000016379 0.000211950 17 1 0.000144116 0.000021632 -0.000099598 18 1 0.000143762 -0.000022068 -0.000100158 19 1 0.000409677 -0.000016390 0.000212049 20 1 0.000056920 -0.000001430 0.000007265 21 1 0.000056653 0.000001442 0.000007059 22 1 0.000001646 -0.000005138 0.000108364 23 1 0.000000824 0.000005428 0.000108371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010780 RMS 0.001022370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003915899 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.92619 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415689 0.000074 0.397698 2 6 0 -0.935347 -0.672365 -1.214084 3 6 0 -0.935287 0.672248 -1.214136 4 1 0 -2.195550 0.000095 1.472062 5 1 0 -0.447934 -1.449935 -1.760443 6 1 0 -0.447823 1.449732 -1.760571 7 1 0 -3.478901 0.000121 0.121797 8 8 0 -1.783188 1.165793 -0.205735 9 8 0 -1.783315 -1.165754 -0.205664 10 6 0 1.477863 -1.420038 0.314778 11 6 0 0.808988 -0.770998 1.489512 12 6 0 0.809284 0.771624 1.489230 13 6 0 1.478092 1.419983 0.314079 14 6 0 2.081642 0.730498 -0.666584 15 6 0 2.081568 -0.731132 -0.666196 16 1 0 1.443303 -2.508658 0.316369 17 1 0 -0.238304 -1.143828 1.539552 18 1 0 -0.237859 1.144852 1.539426 19 1 0 1.443652 2.508607 0.315109 20 1 0 2.581061 1.222708 -1.497401 21 1 0 2.581013 -1.223833 -1.496706 22 1 0 1.300490 -1.135630 2.415893 23 1 0 1.301199 1.136412 2.415332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289417 0.000000 3 C 2.289413 1.344612 0.000000 4 H 1.096686 3.042317 3.042320 0.000000 5 H 3.260700 1.068033 2.244911 3.950423 0.000000 6 H 3.260695 2.244911 1.068033 3.950432 2.899667 7 H 1.098427 2.950675 2.950668 1.862849 3.851266 8 O 1.457082 2.261509 1.406909 2.084202 3.322958 9 O 1.457085 1.406909 2.261507 2.084204 2.069140 10 C 4.145280 2.952967 3.540979 4.104881 2.831277 11 C 3.490724 3.218986 3.526353 3.101957 3.550073 12 C 3.491014 3.526577 3.218942 3.102350 4.132347 13 C 4.145439 3.540888 2.952787 4.105198 4.031085 14 C 4.678911 3.371944 3.066769 4.837527 3.514195 15 C 4.678873 3.066824 3.372110 4.837414 2.848233 16 H 4.603496 3.372275 4.256559 4.568448 3.001803 17 H 2.711706 2.879350 3.371455 2.268023 3.320785 18 H 2.712379 3.372029 2.879559 2.268823 4.203116 19 H 4.603702 4.256366 3.371966 4.568912 4.853459 20 H 5.482130 4.004585 3.570428 5.755737 4.048088 21 H 5.482130 3.570543 4.004914 5.755618 3.048802 22 H 4.378690 4.288393 4.630792 3.795126 4.538453 23 H 4.379197 4.631034 4.288398 3.795817 5.213996 6 7 8 9 10 6 H 0.000000 7 H 3.851249 0.000000 8 O 2.069139 2.083629 0.000000 9 O 3.322957 2.083628 2.331546 0.000000 10 C 4.031243 5.159806 4.194271 3.312220 0.000000 11 C 4.132101 4.566319 3.652999 3.122418 1.499549 12 C 3.549838 4.566576 3.122369 3.653446 2.574824 13 C 2.830937 5.159919 3.312215 4.194394 2.840021 14 C 2.848210 5.663447 3.916475 4.329678 2.439760 15 C 3.514490 5.663433 4.329744 3.916415 1.342148 16 H 4.853750 5.528103 4.917766 3.533691 1.089169 17 H 4.202530 3.717542 3.281317 2.330948 2.126403 18 H 3.320695 3.718122 2.331109 3.282175 3.319959 19 H 3.001223 5.528237 3.533685 4.917870 3.928794 20 H 3.048760 6.390592 4.551738 5.140147 3.388974 21 H 4.048632 6.390632 5.140347 4.551650 2.130003 22 H 5.213784 5.421751 4.656023 4.047632 2.127683 23 H 4.538217 5.422252 4.047753 4.656588 3.313454 11 12 13 14 15 11 C 0.000000 12 C 1.542622 0.000000 13 C 2.574828 1.499551 0.000000 14 C 2.919399 2.503622 1.342148 0.000000 15 C 2.503623 2.919391 2.439757 1.461630 0.000000 16 H 2.190453 3.540881 3.928796 3.444678 2.128947 17 H 1.112801 2.183788 3.319778 3.709755 3.227607 18 H 2.183773 1.112802 2.126420 3.227733 3.709963 19 H 3.540880 2.190454 1.089169 2.128949 3.444677 20 H 4.004592 3.501805 2.130004 1.087174 2.181257 21 H 3.501804 4.004584 3.388973 2.181257 1.087174 22 H 1.110276 2.176604 3.313657 3.687044 3.205148 23 H 2.176609 1.110277 2.127667 3.205006 3.686802 16 17 18 19 20 16 H 0.000000 17 H 2.487315 0.000000 18 H 4.203607 2.288680 0.000000 19 H 5.017265 4.203393 2.487219 0.000000 20 H 4.302017 4.772043 4.144236 2.496483 0.000000 21 H 2.496478 4.144129 4.772296 4.302020 2.446541 22 H 2.512688 1.770855 2.887094 4.208830 4.745049 23 H 4.208607 2.887309 1.770871 2.512797 4.117642 21 22 23 21 H 0.000000 22 H 4.117761 0.000000 23 H 4.744758 2.272042 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): 1.7664819 0.9391997 0.8992721 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 372.7037803806 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= 0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 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) = -0.538218445078E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-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=8.96D-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 -0.001132685 0.000000203 0.000040924 2 6 -0.002395166 0.000002021 -0.001166990 3 6 -0.002394999 -0.000001876 -0.001167088 4 1 0.000034842 0.000000040 -0.000038290 5 1 -0.000206458 0.000000700 -0.000104889 6 1 -0.000206373 -0.000000704 -0.000104858 7 1 -0.000112697 0.000000005 0.000136378 8 8 -0.002665892 0.000002777 -0.001148373 9 8 -0.002665248 -0.000002230 -0.001147351 10 6 0.002597227 -0.000029722 0.001184003 11 6 0.001600926 -0.000009109 0.000608019 12 6 0.001598224 0.000008720 0.000606992 13 6 0.002597210 0.000029538 0.001184469 14 6 0.001113721 0.000017455 0.000357683 15 6 0.001112955 -0.000017673 0.000356888 16 1 0.000340216 0.000015004 0.000170813 17 1 0.000134715 0.000018043 -0.000071737 18 1 0.000134425 -0.000018419 -0.000072223 19 1 0.000340305 -0.000015022 0.000170906 20 1 0.000065549 -0.000001157 0.000013017 21 1 0.000065322 0.000001170 0.000012846 22 1 0.000022291 -0.000004319 0.000089435 23 1 0.000021589 0.000004553 0.000089427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665892 RMS 0.000914617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003669935 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.18385 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421684 0.000075 0.397841 2 6 0 -0.947555 -0.672346 -1.219870 3 6 0 -0.947495 0.672230 -1.219923 4 1 0 -2.193442 0.000098 1.470569 5 1 0 -0.460280 -1.449852 -1.766463 6 1 0 -0.460164 1.449649 -1.766589 7 1 0 -3.486889 0.000121 0.129897 8 8 0 -1.793663 1.165831 -0.210224 9 8 0 -1.793787 -1.165790 -0.210149 10 6 0 1.490943 -1.420161 0.320685 11 6 0 0.817360 -0.770996 1.492586 12 6 0 0.817642 0.771620 1.492298 13 6 0 1.491173 1.420104 0.319988 14 6 0 2.087757 0.730517 -0.664712 15 6 0 2.087679 -0.731152 -0.664328 16 1 0 1.463271 -2.508952 0.326301 17 1 0 -0.230722 -1.142952 1.535621 18 1 0 -0.230300 1.143955 1.535467 19 1 0 1.463626 2.508901 0.325046 20 1 0 2.585636 1.222668 -1.496510 21 1 0 2.585575 -1.223794 -1.495826 22 1 0 1.302818 -1.136074 2.421815 23 1 0 1.303487 1.136872 2.421258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289584 0.000000 3 C 2.289582 1.344577 0.000000 4 H 1.096740 3.040210 3.040212 0.000000 5 H 3.260921 1.068043 2.244842 3.947731 0.000000 6 H 3.260917 2.244842 1.068043 3.947739 2.899501 7 H 1.098387 2.953354 2.953348 1.862902 3.854733 8 O 1.457100 2.261455 1.406817 2.084184 3.322888 9 O 1.457102 1.406816 2.261453 2.084186 2.069069 10 C 4.163133 2.979733 3.563362 4.112671 2.857331 11 C 3.504914 3.237604 3.543348 3.108054 3.565755 12 C 3.505189 3.543560 3.237550 3.108432 4.145787 13 C 4.163291 3.563272 2.979554 4.112985 4.049456 14 C 4.690163 3.389595 3.086165 4.839588 3.529924 15 C 4.690123 3.086217 3.389757 4.839475 2.867634 16 H 4.625280 3.402330 4.280481 4.579982 3.033381 17 H 2.720545 2.885837 3.376636 2.272237 3.324251 18 H 2.721179 3.377172 2.886012 2.273004 4.205172 19 H 4.625487 4.280291 3.402027 4.580443 4.873145 20 H 5.491499 4.018838 3.586433 5.756547 4.061139 21 H 5.491491 3.586538 4.019155 5.756424 3.066199 22 H 4.388533 4.305937 4.647163 3.797314 4.555068 23 H 4.389012 4.647395 4.305927 3.797971 5.228673 6 7 8 9 10 6 H 0.000000 7 H 3.854718 0.000000 8 O 2.069068 2.083645 0.000000 9 O 3.322887 2.083644 2.331621 0.000000 10 C 4.049610 5.180001 4.214007 3.337056 0.000000 11 C 4.145547 4.580185 3.669919 3.142174 1.499494 12 C 3.565509 4.580429 3.142117 3.670347 2.574863 13 C 2.856990 5.180114 3.337053 4.214126 2.840265 14 C 2.867610 5.678165 3.932109 4.343846 2.439797 15 C 3.530210 5.678148 4.343912 3.932044 1.342042 16 H 4.873430 5.553207 4.939586 3.563747 1.089157 17 H 4.204618 3.726298 3.289565 2.343375 2.125335 18 H 3.324133 3.726842 2.343506 3.290378 3.318594 19 H 3.032807 5.553346 3.563745 4.939689 3.929159 20 H 3.066165 6.404325 4.564649 5.151583 3.388967 21 H 4.061667 6.404354 5.151777 4.564553 2.129904 22 H 5.228460 5.430020 4.670609 4.064121 2.128578 23 H 4.554817 5.430491 4.064219 4.671152 3.314508 11 12 13 14 15 11 C 0.000000 12 C 1.542617 0.000000 13 C 2.574865 1.499495 0.000000 14 C 2.919313 2.503513 1.342043 0.000000 15 C 2.503513 2.919308 2.439796 1.461670 0.000000 16 H 2.190414 3.540980 3.929160 3.444743 2.128803 17 H 1.112960 2.183239 3.318425 3.704957 3.222475 18 H 2.183225 1.112960 2.125351 3.222594 3.705153 19 H 3.540979 2.190415 1.089157 2.128805 3.444742 20 H 4.004522 3.501745 2.129905 1.087191 2.181262 21 H 3.501745 4.004516 3.388966 2.181262 1.087191 22 H 1.110143 2.176854 3.314695 3.691469 3.210023 23 H 2.176859 1.110145 2.128564 3.209894 3.691249 16 17 18 19 20 16 H 0.000000 17 H 2.489583 0.000000 18 H 4.204046 2.286907 0.000000 19 H 5.017853 4.203848 2.489494 0.000000 20 H 4.302015 4.766745 4.138669 2.496271 0.000000 21 H 2.496266 4.138567 4.766983 4.302017 2.446462 22 H 2.510322 1.771195 2.886971 4.208104 4.750006 23 H 4.207898 2.887170 1.771209 2.510421 4.123127 21 22 23 21 H 0.000000 22 H 4.123235 0.000000 23 H 4.749741 2.272946 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): 1.7638142 0.9306597 0.8920848 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 372.1601321584 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= 0.000433 0.000000 0.000233 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) = -0.543602098219E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.19D-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=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-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 -0.001074487 0.000000200 0.000013649 2 6 -0.002097717 0.000001239 -0.000960270 3 6 -0.002097622 -0.000001113 -0.000960402 4 1 0.000024838 0.000000037 -0.000039066 5 1 -0.000180472 0.000000542 -0.000086287 6 1 -0.000180416 -0.000000546 -0.000086277 7 1 -0.000102661 0.000000005 0.000119863 8 8 -0.002473773 0.000004565 -0.001041934 9 8 -0.002473201 -0.000004070 -0.001041026 10 6 0.002233061 -0.000018569 0.000975430 11 6 0.001468189 -0.000007347 0.000530502 12 6 0.001465919 0.000006959 0.000529612 13 6 0.002233028 0.000018389 0.000975850 14 6 0.001113997 0.000012453 0.000358784 15 6 0.001113360 -0.000012604 0.000358130 16 1 0.000280436 0.000012540 0.000135794 17 1 0.000124177 0.000014757 -0.000049649 18 1 0.000123939 -0.000015078 -0.000050068 19 1 0.000280505 -0.000012560 0.000135878 20 1 0.000072752 -0.000000920 0.000017501 21 1 0.000072564 0.000000935 0.000017360 22 1 0.000037090 -0.000003561 0.000073321 23 1 0.000036494 0.000003748 0.000073306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473773 RMS 0.000816936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411100 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.44151 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428102 0.000077 0.397841 2 6 0 -0.959609 -0.672332 -1.225215 3 6 0 -0.959548 0.672216 -1.225268 4 1 0 -2.191820 0.000100 1.468882 5 1 0 -0.472425 -1.449776 -1.771996 6 1 0 -0.472306 1.449573 -1.772121 7 1 0 -3.495221 0.000122 0.137811 8 8 0 -1.804582 1.165879 -0.214787 9 8 0 -1.804704 -1.165835 -0.214707 10 6 0 1.503621 -1.420245 0.326140 11 6 0 0.825976 -0.770997 1.495587 12 6 0 0.826245 0.771618 1.495294 13 6 0 1.503851 1.420187 0.325446 14 6 0 2.094609 0.730532 -0.662591 15 6 0 2.094527 -0.731167 -0.662211 16 1 0 1.481799 -2.509133 0.335150 17 1 0 -0.222772 -1.142125 1.532568 18 1 0 -0.222371 1.143110 1.532387 19 1 0 1.482158 2.509082 0.333900 20 1 0 2.591243 1.222633 -1.495184 21 1 0 2.591169 -1.223757 -1.494510 22 1 0 1.306232 -1.136466 2.427229 23 1 0 1.306864 1.137278 2.426676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289741 0.000000 3 C 2.289739 1.344548 0.000000 4 H 1.096794 3.037872 3.037874 0.000000 5 H 3.261125 1.068053 2.244783 3.944838 0.000000 6 H 3.261121 2.244783 1.068053 3.944845 2.899349 7 H 1.098343 2.956241 2.956236 1.862955 3.858349 8 O 1.457115 2.261407 1.406719 2.084162 3.322829 9 O 1.457117 1.406718 2.261405 2.084164 2.068994 10 C 4.181017 3.005591 3.585033 4.120622 2.882326 11 C 3.519747 3.255888 3.560058 3.114867 3.581017 12 C 3.520007 3.560257 3.255825 3.115230 4.158884 13 C 4.181173 3.584943 3.005413 4.120932 4.067138 14 C 4.702445 3.407758 3.106104 4.842539 3.546010 15 C 4.702404 3.106152 3.407916 4.842425 2.887432 16 H 4.646223 3.430605 4.303029 4.590978 3.062890 17 H 2.730515 2.892923 3.382356 2.277254 3.328230 18 H 2.731111 3.382856 2.893066 2.277989 4.207675 19 H 4.646432 4.302843 3.430308 4.591437 4.891600 20 H 5.502000 4.033897 3.603322 5.758295 4.074857 21 H 5.501985 3.603417 4.034204 5.758169 3.084427 22 H 4.399477 4.323170 4.663242 3.800866 4.571135 23 H 4.399928 4.663464 4.323147 3.801491 5.242858 6 7 8 9 10 6 H 0.000000 7 H 3.858337 0.000000 8 O 2.068993 2.083645 0.000000 9 O 3.322828 2.083644 2.331714 0.000000 10 C 4.067290 5.200128 4.233774 3.361882 0.000000 11 C 4.158652 4.594662 3.687370 3.162511 1.499444 12 C 3.580762 4.594892 3.162446 3.687780 2.574883 13 C 2.881986 5.200241 3.361882 4.233888 2.840433 14 C 2.887409 5.693886 3.948891 4.359065 2.439815 15 C 3.546289 5.693865 4.359131 3.948822 1.341952 16 H 4.891878 5.577278 4.960689 3.592755 1.089144 17 H 4.207154 3.736174 3.298826 2.357126 2.124442 18 H 3.328087 3.736684 2.357228 3.299597 3.317358 19 H 3.062322 5.577422 3.592758 4.960791 3.929393 20 H 3.084401 6.419209 4.578855 5.164179 3.388945 21 H 4.075370 6.419228 5.164366 4.578750 2.129820 22 H 5.242646 5.439413 4.685958 4.081496 2.129335 23 H 4.570872 5.439857 4.081573 4.686480 3.315402 11 12 13 14 15 11 C 0.000000 12 C 1.542615 0.000000 13 C 2.574886 1.499446 0.000000 14 C 2.919204 2.503379 1.341953 0.000000 15 C 2.503378 2.919201 2.439814 1.461699 0.000000 16 H 2.190396 3.541047 3.929394 3.444772 2.128692 17 H 1.113093 2.182714 3.317200 3.700787 3.218046 18 H 2.182702 1.113093 2.124458 3.218158 3.700972 19 H 3.541047 2.190397 1.089144 2.128693 3.444771 20 H 4.004428 3.501655 2.129822 1.087207 2.181262 21 H 3.501654 4.004424 3.388944 2.181262 1.087207 22 H 1.110032 2.177080 3.315573 3.695160 3.214081 23 H 2.177084 1.110033 2.129322 3.213963 3.694960 16 17 18 19 20 16 H 0.000000 17 H 2.491602 0.000000 18 H 4.204336 2.285235 0.000000 19 H 5.018215 4.204154 2.491520 0.000000 20 H 4.301984 4.762147 4.133876 2.496111 0.000000 21 H 2.496107 4.133779 4.762370 4.301985 2.446390 22 H 2.508352 1.771526 2.886838 4.207493 4.754148 23 H 4.207303 2.887022 1.771538 2.508443 4.127699 21 22 23 21 H 0.000000 22 H 4.127798 0.000000 23 H 4.753906 2.273744 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): 1.7614967 0.9220749 0.8847515 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 371.6139245799 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 0.000234 Rot= 1.000000 0.000000 -0.000041 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) = -0.548374657275E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.001020644 0.000000190 -0.000011357 2 6 -0.001834144 0.000000643 -0.000782161 3 6 -0.001834111 -0.000000537 -0.000782324 4 1 0.000014026 0.000000035 -0.000038681 5 1 -0.000157069 0.000000398 -0.000069884 6 1 -0.000157034 -0.000000402 -0.000069889 7 1 -0.000093725 0.000000005 0.000102823 8 8 -0.002278059 0.000004928 -0.000930673 9 8 -0.002277558 -0.000004479 -0.000929861 10 6 0.001916289 -0.000011900 0.000796465 11 6 0.001332787 -0.000005749 0.000454022 12 6 0.001330889 0.000005370 0.000453261 13 6 0.001916251 0.000011729 0.000796843 14 6 0.001103929 0.000008230 0.000352211 15 6 0.001103412 -0.000008327 0.000351674 16 1 0.000229872 0.000009685 0.000106562 17 1 0.000113033 0.000011831 -0.000032996 18 1 0.000112837 -0.000012104 -0.000033353 19 1 0.000229927 -0.000009706 0.000106639 20 1 0.000078336 -0.000000714 0.000020794 21 1 0.000078182 0.000000728 0.000020678 22 1 0.000046538 -0.000002865 0.000059612 23 1 0.000046038 0.000003011 0.000059595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278059 RMS 0.000728505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003174659 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.69917 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434986 0.000078 0.397675 2 6 0 -0.971494 -0.672320 -1.230097 3 6 0 -0.971433 0.672205 -1.230151 4 1 0 -2.190896 0.000103 1.467016 5 1 0 -0.484327 -1.449708 -1.776994 6 1 0 -0.484206 1.449505 -1.777120 7 1 0 -3.503904 0.000122 0.145348 8 8 0 -1.815886 1.165931 -0.219355 9 8 0 -1.816006 -1.165885 -0.219271 10 6 0 1.515904 -1.420303 0.331134 11 6 0 0.834756 -0.771000 1.498458 12 6 0 0.835013 0.771618 1.498160 13 6 0 1.516134 1.420244 0.330442 14 6 0 2.102218 0.730542 -0.660238 15 6 0 2.102133 -0.731178 -0.659861 16 1 0 1.498928 -2.509238 0.342937 17 1 0 -0.214549 -1.141356 1.530262 18 1 0 -0.214166 1.142321 1.530055 19 1 0 1.499291 2.509187 0.341692 20 1 0 2.597937 1.222601 -1.493422 21 1 0 2.597852 -1.223724 -1.492757 22 1 0 1.310581 -1.136803 2.432133 23 1 0 1.311177 1.137628 2.431583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289883 0.000000 3 C 2.289882 1.344525 0.000000 4 H 1.096846 3.035376 3.035378 0.000000 5 H 3.261308 1.068064 2.244733 3.941818 0.000000 6 H 3.261305 2.244733 1.068064 3.941824 2.899213 7 H 1.098296 2.959244 2.959240 1.863007 3.862026 8 O 1.457128 2.261363 1.406618 2.084138 3.322778 9 O 1.457130 1.406618 2.261362 2.084139 2.068918 10 C 4.198981 3.030523 3.605974 4.128940 2.906199 11 C 3.535180 3.273727 3.576376 3.122524 3.595721 12 C 3.535426 3.576564 3.273654 3.122872 4.171520 13 C 4.199135 3.605884 3.030347 4.129246 4.084085 14 C 4.715822 3.426437 3.126585 4.846605 3.562422 15 C 4.715779 3.126630 3.426591 4.846491 2.907584 16 H 4.666405 3.457121 4.324219 4.601646 3.090309 17 H 2.741527 2.900438 3.388475 2.283173 3.332537 18 H 2.742088 3.388938 2.900551 2.283877 4.210483 19 H 4.666615 4.324036 3.456830 4.602101 4.908810 20 H 5.513721 4.049803 3.621139 5.761216 4.089254 21 H 5.513700 3.621225 4.050100 5.761087 3.103496 22 H 4.411439 4.339993 4.678934 3.805831 4.586540 23 H 4.411864 4.679145 4.339957 3.806425 5.256449 6 7 8 9 10 6 H 0.000000 7 H 3.862016 0.000000 8 O 2.068917 2.083632 0.000000 9 O 3.322777 2.083631 2.331816 0.000000 10 C 4.084235 5.220210 4.253525 3.386635 0.000000 11 C 4.171296 4.609718 3.705197 3.183247 1.499401 12 C 3.595459 4.609936 3.183175 3.705589 2.574894 13 C 2.905861 5.220324 3.386636 4.253634 2.840547 14 C 2.907562 5.710611 3.966797 4.375313 2.439820 15 C 3.562695 5.710588 4.375379 3.966724 1.341876 16 H 4.909084 5.600379 4.981067 3.620698 1.089131 17 H 4.209994 3.747108 3.308929 2.371947 2.123720 18 H 3.332370 3.747586 2.372024 3.309660 3.316263 19 H 3.089749 5.600528 3.620706 4.981167 3.929539 20 H 3.103478 6.435253 4.594376 5.177955 3.388915 21 H 4.089755 6.435263 5.178136 4.594263 2.129750 22 H 5.256240 5.449885 4.701890 4.099553 2.129959 23 H 4.586267 5.450302 4.099609 4.702390 3.316144 11 12 13 14 15 11 C 0.000000 12 C 1.542618 0.000000 13 C 2.574896 1.499402 0.000000 14 C 2.919085 2.503233 1.341876 0.000000 15 C 2.503233 2.919083 2.439819 1.461721 0.000000 16 H 2.190394 3.541093 3.929540 3.444778 2.128605 17 H 1.113200 2.182219 3.316116 3.697256 3.214328 18 H 2.182208 1.113201 2.123735 3.214433 3.697428 19 H 3.541093 2.190394 1.089131 2.128605 3.444778 20 H 4.004322 3.501549 2.129751 1.087223 2.181261 21 H 3.501548 4.004320 3.388914 2.181261 1.087223 22 H 1.109942 2.177279 3.316300 3.698165 3.217377 23 H 2.177283 1.109943 2.129946 3.217269 3.697983 16 17 18 19 20 16 H 0.000000 17 H 2.493360 0.000000 18 H 4.204501 2.283677 0.000000 19 H 5.018425 4.204332 2.493284 0.000000 20 H 4.301936 4.758259 4.129864 2.495990 0.000000 21 H 2.495988 4.129774 4.758467 4.301937 2.446325 22 H 2.506749 1.771839 2.886695 4.206994 4.757526 23 H 4.206819 2.886864 1.771849 2.506831 4.131420 21 22 23 21 H 0.000000 22 H 4.131511 0.000000 23 H 4.757306 2.274432 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): 1.7595461 0.9134710 0.8772920 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 371.0667313467 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= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 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) = -0.552603313611E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-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 -0.000970780 0.000000182 -0.000034078 2 6 -0.001600734 0.000000189 -0.000628886 3 6 -0.001600736 -0.000000100 -0.000629059 4 1 0.000002942 0.000000034 -0.000037158 5 1 -0.000136135 0.000000272 -0.000055539 6 1 -0.000136116 -0.000000277 -0.000055554 7 1 -0.000086036 0.000000005 0.000085725 8 8 -0.002082797 0.000004442 -0.000818545 9 8 -0.002082356 -0.000004036 -0.000817817 10 6 0.001644132 -0.000008108 0.000644875 11 6 0.001197349 -0.000004406 0.000379551 12 6 0.001195771 0.000004039 0.000378912 13 6 0.001644091 0.000007945 0.000645211 14 6 0.001083108 0.000004853 0.000339236 15 6 0.001082688 -0.000004913 0.000338793 16 1 0.000187920 0.000006948 0.000082636 17 1 0.000101727 0.000009311 -0.000021273 18 1 0.000101567 -0.000009541 -0.000021575 19 1 0.000187963 -0.000006968 0.000082704 20 1 0.000082206 -0.000000543 0.000023019 21 1 0.000082082 0.000000557 0.000022924 22 1 0.000051282 -0.000002227 0.000047958 23 1 0.000050865 0.000002342 0.000047941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082797 RMS 0.000648605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002977537 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.95683 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442383 0.000079 0.397318 2 6 0 -0.983195 -0.672311 -1.234493 3 6 0 -0.983135 0.672197 -1.234549 4 1 0 -2.190889 0.000106 1.464992 5 1 0 -0.495947 -1.449648 -1.781411 6 1 0 -0.495824 1.449444 -1.781539 7 1 0 -3.512951 0.000122 0.152309 8 8 0 -1.827515 1.165984 -0.223859 9 8 0 -1.827632 -1.165936 -0.223772 10 6 0 1.527819 -1.420345 0.335667 11 6 0 0.843614 -0.771004 1.501133 12 6 0 0.843861 0.771619 1.500830 13 6 0 1.528048 1.420284 0.334977 14 6 0 2.110590 0.730550 -0.657678 15 6 0 2.110503 -0.731186 -0.657305 16 1 0 1.514754 -2.509295 0.349710 17 1 0 -0.206154 -1.140648 1.528526 18 1 0 -0.205790 1.141595 1.528294 19 1 0 1.515122 2.509243 0.348471 20 1 0 2.605753 1.222572 -1.491235 21 1 0 2.605658 -1.223694 -1.490578 22 1 0 1.315672 -1.137086 2.436527 23 1 0 1.316234 1.137922 2.435979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290010 0.000000 3 C 2.290008 1.344508 0.000000 4 H 1.096893 3.032802 3.032803 0.000000 5 H 3.261469 1.068075 2.244691 3.938749 0.000000 6 H 3.261467 2.244690 1.068075 3.938754 2.899092 7 H 1.098247 2.962271 2.962267 1.863057 3.865672 8 O 1.457140 2.261323 1.406519 2.084113 3.322735 9 O 1.457142 1.406519 2.261322 2.084114 2.068845 10 C 4.217097 3.054529 3.626182 4.137855 2.928909 11 C 3.551162 3.290991 3.592185 3.131155 3.609720 12 C 3.551395 3.592361 3.290911 3.131489 4.183565 13 C 4.217249 3.626091 3.054355 4.138156 4.100264 14 C 4.730346 3.445612 3.147589 4.852010 3.579117 15 C 4.730301 3.147631 3.445763 4.851897 2.928034 16 H 4.685954 3.481948 4.344101 4.612239 3.115678 17 H 2.753472 2.908162 3.394802 2.290094 3.336936 18 H 2.753999 3.395232 2.908246 2.290770 4.213416 19 H 4.686164 4.343921 3.481663 4.612690 4.924796 20 H 5.526735 4.066577 3.639906 5.765542 4.104328 21 H 5.526708 3.639983 4.066865 5.765410 3.123395 22 H 4.424307 4.356281 4.694125 3.812225 4.601158 23 H 4.424706 4.694325 4.356234 3.812789 5.269336 6 7 8 9 10 6 H 0.000000 7 H 3.865663 0.000000 8 O 2.068844 2.083610 0.000000 9 O 3.322734 2.083609 2.331919 0.000000 10 C 4.100412 5.240296 4.273222 3.411268 0.000000 11 C 4.183350 4.625324 3.723231 3.204189 1.499363 12 C 3.609453 4.625530 3.204111 3.723606 2.574899 13 C 2.928574 5.240410 3.411271 4.273327 2.840629 14 C 2.928014 5.728335 3.985784 4.392554 2.439817 15 C 3.579384 5.728308 4.392620 3.985707 1.341810 16 H 4.925065 5.622630 5.000742 3.647608 1.089120 17 H 4.212957 3.759020 3.319670 2.387546 2.123159 18 H 3.336747 3.759469 2.387599 3.320362 3.315311 19 H 3.115127 5.622782 3.647620 5.000840 3.929629 20 H 3.123384 6.452454 4.611216 5.192912 3.388882 21 H 4.104817 6.452456 5.193088 4.611095 2.129691 22 H 5.269130 5.461363 4.718199 4.118055 2.130458 23 H 4.600876 5.461755 4.118093 4.718679 3.316746 11 12 13 14 15 11 C 0.000000 12 C 1.542623 0.000000 13 C 2.574900 1.499364 0.000000 14 C 2.918965 2.503088 1.341810 0.000000 15 C 2.503087 2.918964 2.439816 1.461736 0.000000 16 H 2.190402 3.541126 3.929630 3.444771 2.128536 17 H 1.113284 2.181756 3.315175 3.694343 3.211295 18 H 2.181747 1.113284 2.123173 3.211393 3.694504 19 H 3.541126 2.190402 1.089119 2.128537 3.444771 20 H 4.004216 3.501439 2.129692 1.087239 2.181258 21 H 3.501438 4.004214 3.388882 2.181258 1.087239 22 H 1.109872 2.177450 3.316890 3.700549 3.219985 23 H 2.177453 1.109873 2.130447 3.219887 3.700383 16 17 18 19 20 16 H 0.000000 17 H 2.494861 0.000000 18 H 4.204561 2.282242 0.000000 19 H 5.018539 4.204405 2.494791 0.000000 20 H 4.301882 4.755059 4.126606 2.495900 0.000000 21 H 2.495897 4.126521 4.755252 4.301883 2.446267 22 H 2.505473 1.772126 2.886541 4.206599 4.760211 23 H 4.206438 2.886696 1.772135 2.505548 4.134372 21 22 23 21 H 0.000000 22 H 4.134455 0.000000 23 H 4.760011 2.275008 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): 1.7579818 0.9048741 0.8697276 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 370.5202912920 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= 0.000475 0.000000 0.000224 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) = -0.556348575312E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.000924398 0.000000174 -0.000054400 2 6 -0.001394104 -0.000000159 -0.000497083 3 6 -0.001394140 0.000000232 -0.000497268 4 1 -0.000007916 0.000000031 -0.000034608 5 1 -0.000117484 0.000000172 -0.000043059 6 1 -0.000117476 -0.000000176 -0.000043081 7 1 -0.000079625 0.000000005 0.000069036 8 8 -0.001891730 0.000003570 -0.000708990 9 8 -0.001891342 -0.000003203 -0.000708337 10 6 0.001412918 -0.000006010 0.000517994 11 6 0.001064407 -0.000003355 0.000308062 12 6 0.001063100 0.000003004 0.000307531 13 6 0.001412877 0.000005856 0.000518293 14 6 0.001052049 0.000002362 0.000321298 15 6 0.001051713 -0.000002391 0.000320931 16 1 0.000153767 0.000004642 0.000063432 17 1 0.000090606 0.000007213 -0.000013837 18 1 0.000090474 -0.000007407 -0.000014091 19 1 0.000153800 -0.000004662 0.000063493 20 1 0.000084380 -0.000000408 0.000024329 21 1 0.000084281 0.000000422 0.000024251 22 1 0.000052094 -0.000001672 0.000038060 23 1 0.000051748 0.000001761 0.000038045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891730 RMS 0.000576600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002805977 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.21449 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450341 0.000081 0.396749 2 6 0 -0.994692 -0.672304 -1.238375 3 6 0 -0.994631 0.672190 -1.238432 4 1 0 -2.192020 0.000109 1.462834 5 1 0 -0.507243 -1.449596 -1.785200 6 1 0 -0.507119 1.449392 -1.785330 7 1 0 -3.522383 0.000123 0.158497 8 8 0 -1.839409 1.166033 -0.228233 9 8 0 -1.839523 -1.165983 -0.228142 10 6 0 1.539408 -1.420376 0.339749 11 6 0 0.852461 -0.771008 1.503544 12 6 0 0.852697 0.771620 1.503237 13 6 0 1.539637 1.420314 0.339061 14 6 0 2.119718 0.730555 -0.654941 15 6 0 2.119628 -0.731191 -0.654571 16 1 0 1.529424 -2.509325 0.355545 17 1 0 -0.197695 -1.140001 1.527144 18 1 0 -0.197347 1.140931 1.526888 19 1 0 1.529794 2.509272 0.354311 20 1 0 2.614706 1.222547 -1.488640 21 1 0 2.614602 -1.223668 -1.487992 22 1 0 1.321276 -1.137317 2.440416 23 1 0 1.321807 1.138163 2.439871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290119 0.000000 3 C 2.290118 1.344494 0.000000 4 H 1.096935 3.030225 3.030226 0.000000 5 H 3.261609 1.068086 2.244656 3.935714 0.000000 6 H 3.261607 2.244656 1.068086 3.935718 2.898988 7 H 1.098197 2.965237 2.965234 1.863105 3.869200 8 O 1.457150 2.261286 1.406425 2.084088 3.322699 9 O 1.457152 1.406424 2.261285 2.084088 2.068777 10 C 4.235450 3.077620 3.645661 4.147608 2.950430 11 C 3.567643 3.307542 3.607354 3.140883 3.622859 12 C 3.567863 3.607519 3.307454 3.141204 4.194884 13 C 4.235601 3.645569 3.077448 4.147904 4.115651 14 C 4.746060 3.465250 3.169076 4.858972 3.596035 15 C 4.746014 3.169113 3.465398 4.858859 2.948708 16 H 4.705034 3.505194 4.362758 4.623040 3.139080 17 H 2.766224 2.915825 3.401111 2.298113 3.341150 18 H 2.766720 3.401508 2.915883 2.298761 4.216253 19 H 4.705244 4.362580 3.504915 4.623486 4.939602 20 H 5.541102 4.084219 3.659619 5.771496 4.120056 21 H 5.541070 3.659687 4.084498 5.771362 3.144088 22 H 4.437944 4.371893 4.708680 3.820034 4.614849 23 H 4.438320 4.708869 4.371834 3.820569 5.281396 6 7 8 9 10 6 H 0.000000 7 H 3.869193 0.000000 8 O 2.068776 2.083581 0.000000 9 O 3.322698 2.083580 2.332017 0.000000 10 C 4.115798 5.260455 4.292845 3.435751 0.000000 11 C 4.194678 4.641449 3.741303 3.225139 1.499331 12 C 3.622588 4.641643 3.225055 3.741661 2.574903 13 C 2.950100 5.260569 3.435757 4.292945 2.840690 14 C 2.948691 5.747044 4.005796 4.410738 2.439810 15 C 3.596298 5.747015 4.410804 4.005716 1.341753 16 H 4.939868 5.644192 5.019770 3.673563 1.089110 17 H 4.215825 3.771820 3.330821 2.403602 2.122744 18 H 3.340942 3.772241 2.403632 3.331475 3.314500 19 H 3.138539 5.644348 3.673578 5.019866 3.929687 20 H 3.144085 6.470798 4.629358 5.209039 3.388851 21 H 4.120534 6.470793 5.209210 4.629231 2.129641 22 H 5.281195 5.473752 4.734664 4.136747 2.130846 23 H 4.614559 5.474119 4.136767 4.735123 3.317225 11 12 13 14 15 11 C 0.000000 12 C 1.542629 0.000000 13 C 2.574903 1.499332 0.000000 14 C 2.918851 2.502950 1.341753 0.000000 15 C 2.502949 2.918851 2.439809 1.461746 0.000000 16 H 2.190417 3.541152 3.929687 3.444757 2.128482 17 H 1.113346 2.181328 3.314374 3.692002 3.208892 18 H 2.181319 1.113347 2.122757 3.208984 3.692150 19 H 3.541152 2.190417 1.089110 2.128482 3.444757 20 H 4.004115 3.501333 2.129642 1.087255 2.181254 21 H 3.501332 4.004114 3.388851 2.181254 1.087255 22 H 1.109819 2.177594 3.317356 3.702390 3.221994 23 H 2.177597 1.109821 2.130836 3.221904 3.702238 16 17 18 19 20 16 H 0.000000 17 H 2.496123 0.000000 18 H 4.204540 2.280933 0.000000 19 H 5.018598 4.204397 2.496059 0.000000 20 H 4.301829 4.752492 4.124040 2.495829 0.000000 21 H 2.495828 4.123961 4.752671 4.301829 2.446215 22 H 2.504479 1.772385 2.886376 4.206296 4.762289 23 H 4.206149 2.886519 1.772392 2.504547 4.136654 21 22 23 21 H 0.000000 22 H 4.136730 0.000000 23 H 4.762107 2.275480 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): 1.7568253 0.8963100 0.8620802 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 369.9764654608 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= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 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) = -0.559664853053E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-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 -0.000880895 0.000000167 -0.000072154 2 6 -0.001211211 -0.000000434 -0.000383809 3 6 -0.001211262 0.000000495 -0.000383992 4 1 -0.000018107 0.000000030 -0.000031224 5 1 -0.000100916 0.000000100 -0.000032238 6 1 -0.000100916 -0.000000105 -0.000032264 7 1 -0.000074410 0.000000005 0.000053192 8 8 -0.001708136 0.000002635 -0.000604812 9 8 -0.001707796 -0.000002305 -0.000604223 10 6 0.001218245 -0.000004784 0.000412855 11 6 0.000936242 -0.000002592 0.000240453 12 6 0.000935162 0.000002259 0.000240017 13 6 0.001218204 0.000004640 0.000413122 14 6 0.001012106 0.000000708 0.000299885 15 6 0.001011838 -0.000000717 0.000299580 16 1 0.000126432 0.000002897 0.000048295 17 1 0.000079919 0.000005527 -0.000009940 18 1 0.000079810 -0.000005692 -0.000010151 19 1 0.000126458 -0.000002915 0.000048348 20 1 0.000084986 -0.000000312 0.000024899 21 1 0.000084907 0.000000325 0.000024833 22 1 0.000049813 -0.000001197 0.000029670 23 1 0.000049527 0.000001265 0.000029657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708136 RMS 0.000511932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002624075 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.47215 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458908 0.000082 0.395944 2 6 0 -1.005956 -0.672299 -1.241708 3 6 0 -1.005897 0.672186 -1.241768 4 1 0 -2.194496 0.000113 1.460571 5 1 0 -0.518167 -1.449552 -1.788307 6 1 0 -0.518044 1.449347 -1.788440 7 1 0 -3.532223 0.000123 0.163724 8 8 0 -1.851509 1.166078 -0.232415 9 8 0 -1.851621 -1.166025 -0.232319 10 6 0 1.550724 -1.420401 0.343394 11 6 0 0.861202 -0.771014 1.505618 12 6 0 0.861428 0.771622 1.505307 13 6 0 1.550953 1.420338 0.342708 14 6 0 2.129583 0.730558 -0.652060 15 6 0 2.129490 -0.731194 -0.651692 16 1 0 1.543111 -2.509341 0.360533 17 1 0 -0.189278 -1.139416 1.525873 18 1 0 -0.188945 1.140329 1.525596 19 1 0 1.543484 2.509287 0.359305 20 1 0 2.624793 1.222525 -1.485662 21 1 0 2.624680 -1.223644 -1.485021 22 1 0 1.327147 -1.137502 2.443807 23 1 0 1.327648 1.138356 2.443264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290212 0.000000 3 C 2.290211 1.344484 0.000000 4 H 1.096970 3.027719 3.027720 0.000000 5 H 3.261728 1.068097 2.244629 3.932788 0.000000 6 H 3.261727 2.244629 1.068097 3.932792 2.898900 7 H 1.098149 2.968066 2.968064 1.863149 3.872534 8 O 1.457160 2.261252 1.406337 2.084063 3.322668 9 O 1.457162 1.406336 2.261251 2.084064 2.068716 10 C 4.254137 3.099810 3.664419 4.158440 2.970742 11 C 3.584564 3.323226 3.621742 3.151818 3.634972 12 C 3.584772 3.621895 3.323132 3.152126 4.205329 13 C 4.254286 3.664327 3.099641 4.158732 4.130225 14 C 4.762998 3.485297 3.190986 4.867691 3.613104 15 C 4.762951 3.191021 3.485443 4.867579 2.969515 16 H 4.723835 3.526989 4.380288 4.634345 3.160623 17 H 2.779643 2.923127 3.407140 2.307312 3.344869 18 H 2.780109 3.407506 2.923161 2.307934 4.218747 19 H 4.724045 4.380112 3.526715 4.634786 4.953287 20 H 5.556872 4.102708 3.680253 5.779284 4.136398 21 H 5.556834 3.680313 4.102978 5.779149 3.165519 22 H 4.452197 4.386663 4.722449 3.829216 4.627457 23 H 4.452549 4.722627 4.386594 3.829724 5.292495 6 7 8 9 10 6 H 0.000000 7 H 3.872528 0.000000 8 O 2.068716 2.083549 0.000000 9 O 3.322667 2.083549 2.332104 0.000000 10 C 4.130372 5.280769 4.312380 3.460073 0.000000 11 C 4.205133 4.658059 3.759240 3.245901 1.499304 12 C 3.634697 4.658243 3.245813 3.759582 2.574905 13 C 2.970418 5.280883 3.460081 4.312475 2.840739 14 C 2.969502 5.766722 4.026769 4.429807 2.439801 15 C 3.613363 5.766691 4.429874 4.026686 1.341704 16 H 4.953550 5.665259 5.038228 3.698672 1.089101 17 H 4.218348 3.785404 3.342139 2.419780 2.122456 18 H 3.344643 3.785799 2.419790 3.342758 3.313818 19 H 3.160092 5.665418 3.698692 5.038322 3.929727 20 H 3.165524 6.490268 4.648773 5.226311 3.388824 21 H 4.136866 6.490256 5.226477 4.648640 2.129600 22 H 5.292300 5.486934 4.751053 4.155362 2.131140 23 H 4.627161 5.487279 4.155366 4.751492 3.317599 11 12 13 14 15 11 C 0.000000 12 C 1.542636 0.000000 13 C 2.574906 1.499304 0.000000 14 C 2.918746 2.502825 1.341705 0.000000 15 C 2.502824 2.918746 2.439801 1.461752 0.000000 16 H 2.190434 3.541175 3.929728 3.444741 2.128438 17 H 1.113391 2.180934 3.313703 3.690164 3.207042 18 H 2.180926 1.113391 2.122469 3.207127 3.690301 19 H 3.541175 2.190434 1.089101 2.128438 3.444741 20 H 4.004024 3.501237 2.129600 1.087271 2.181250 21 H 3.501236 4.004024 3.388824 2.181250 1.087271 22 H 1.109783 2.177713 3.317718 3.703774 3.223501 23 H 2.177716 1.109784 2.131130 3.223419 3.703637 16 17 18 19 20 16 H 0.000000 17 H 2.497175 0.000000 18 H 4.204460 2.279745 0.000000 19 H 5.018629 4.204329 2.497117 0.000000 20 H 4.301779 4.750485 4.122081 2.495774 0.000000 21 H 2.495772 4.122007 4.750649 4.301779 2.446170 22 H 2.503720 1.772612 2.886202 4.206070 4.763858 23 H 4.205935 2.886333 1.772618 2.503782 4.138373 21 22 23 21 H 0.000000 22 H 4.138442 0.000000 23 H 4.763692 2.275858 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): 1.7561014 0.8878042 0.8543717 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 369.4372252672 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= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 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) = -0.562601191843E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 -0.000839596 0.000000158 -0.000087146 2 6 -0.001049346 -0.000000645 -0.000286489 3 6 -0.001049404 0.000000694 -0.000286667 4 1 -0.000027276 0.000000028 -0.000027271 5 1 -0.000086225 0.000000059 -0.000022868 6 1 -0.000086230 -0.000000064 -0.000022896 7 1 -0.000070194 0.000000005 0.000038574 8 8 -0.001534701 0.000001833 -0.000508128 9 8 -0.001534406 -0.000001533 -0.000507597 10 6 0.001055240 -0.000003912 0.000326369 11 6 0.000814772 -0.000002087 0.000177501 12 6 0.000813878 0.000001771 0.000177145 13 6 0.001055198 0.000003777 0.000326608 14 6 0.000965234 -0.000000215 0.000276428 15 6 0.000965022 0.000000222 0.000276173 16 1 0.000104837 0.000001700 0.000036540 17 1 0.000069839 0.000004221 -0.000008792 18 1 0.000069750 -0.000004362 -0.000008967 19 1 0.000104856 -0.000001716 0.000036586 20 1 0.000084240 -0.000000257 0.000024914 21 1 0.000084177 0.000000269 0.000024859 22 1 0.000045286 -0.000000801 0.000022568 23 1 0.000045049 0.000000852 0.000022558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534701 RMS 0.000454106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002395809 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.72981 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468126 0.000084 0.394887 2 6 0 -1.016956 -0.672295 -1.244455 3 6 0 -1.016897 0.672182 -1.244517 4 1 0 -2.198502 0.000117 1.458235 5 1 0 -0.528664 -1.449516 -1.790676 6 1 0 -0.528541 1.449310 -1.790812 7 1 0 -3.542498 0.000124 0.167826 8 8 0 -1.863763 1.166116 -0.236348 9 8 0 -1.863873 -1.166061 -0.236248 10 6 0 1.561825 -1.420423 0.346620 11 6 0 0.869744 -0.771019 1.507283 12 6 0 0.869961 0.771624 1.506968 13 6 0 1.562053 1.420358 0.345936 14 6 0 2.140158 0.730560 -0.649067 15 6 0 2.140063 -0.731196 -0.648702 16 1 0 1.556002 -2.509351 0.364770 17 1 0 -0.181011 -1.138886 1.524463 18 1 0 -0.180692 1.139784 1.524165 19 1 0 1.556378 2.509296 0.363548 20 1 0 2.636001 1.222506 -1.482326 21 1 0 2.635881 -1.223624 -1.481692 22 1 0 1.333027 -1.137647 2.446706 23 1 0 1.333500 1.138509 2.446165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290291 0.000000 3 C 2.290290 1.344477 0.000000 4 H 1.096999 3.025347 3.025348 0.000000 5 H 3.261830 1.068109 2.244607 3.930040 0.000000 6 H 3.261829 2.244607 1.068109 3.930043 2.898826 7 H 1.098104 2.970698 2.970696 1.863191 3.875613 8 O 1.457170 2.261220 1.406256 2.084039 3.322643 9 O 1.457171 1.406256 2.261219 2.084039 2.068665 10 C 4.273251 3.121109 3.682460 4.170573 2.989820 11 C 3.601861 3.337881 3.635195 3.164046 3.645879 12 C 3.602058 3.635338 3.337782 3.164342 4.214744 13 C 4.273397 3.682367 3.120944 4.170860 4.143958 14 C 4.781183 3.505689 3.213248 4.878344 3.630235 15 C 4.781135 3.213278 3.505832 4.878232 2.990349 16 H 4.742550 3.547463 4.396790 4.646439 3.180414 17 H 2.793580 2.929747 3.412612 2.317755 3.347760 18 H 2.794019 3.412949 2.929759 2.318350 4.220630 19 H 4.742759 4.396617 3.547196 4.646875 4.965910 20 H 5.574079 4.122008 3.701766 5.789089 4.153298 21 H 5.574038 3.701819 4.122271 5.788952 3.187608 22 H 4.466896 4.400414 4.735267 3.839698 4.638811 23 H 4.467227 4.735434 4.400337 3.840180 5.302485 6 7 8 9 10 6 H 0.000000 7 H 3.875608 0.000000 8 O 2.068665 2.083518 0.000000 9 O 3.322642 2.083518 2.332178 0.000000 10 C 4.144106 5.301323 4.331823 3.484227 0.000000 11 C 4.214558 4.675113 3.776877 3.266285 1.499280 12 C 3.645603 4.675287 3.266193 3.777204 2.574908 13 C 2.989501 5.301437 3.484237 4.331913 2.840781 14 C 2.990340 5.787350 4.048632 4.449702 2.439792 15 C 3.630491 5.787317 4.449769 4.048546 1.341662 16 H 4.966171 5.686032 5.056204 3.723063 1.089095 17 H 4.220259 3.799659 3.353379 2.435748 2.122275 18 H 3.347518 3.800029 2.435740 3.353964 3.313251 19 H 3.179894 5.686193 3.723086 5.056295 3.929759 20 H 3.187621 6.510842 4.669423 5.244695 3.388801 21 H 4.153757 6.510824 5.244858 4.669286 2.129565 22 H 5.302296 5.500778 4.767135 4.173634 2.131355 23 H 4.638510 5.501101 4.173624 4.767555 3.317884 11 12 13 14 15 11 C 0.000000 12 C 1.542643 0.000000 13 C 2.574908 1.499281 0.000000 14 C 2.918653 2.502713 1.341663 0.000000 15 C 2.502712 2.918654 2.439792 1.461756 0.000000 16 H 2.190453 3.541195 3.929759 3.444724 2.128400 17 H 1.113421 2.180572 3.313145 3.688751 3.205657 18 H 2.180566 1.113421 2.122287 3.205736 3.688877 19 H 3.541195 2.190453 1.089095 2.128400 3.444724 20 H 4.003944 3.501153 2.129566 1.087287 2.181247 21 H 3.501152 4.003945 3.388801 2.181247 1.087287 22 H 1.109758 2.177809 3.317993 3.704790 3.224603 23 H 2.177812 1.109759 2.131347 3.224528 3.704665 16 17 18 19 20 16 H 0.000000 17 H 2.498054 0.000000 18 H 4.204341 2.278670 0.000000 19 H 5.018647 4.204221 2.498000 0.000000 20 H 4.301735 4.748948 4.120629 2.495728 0.000000 21 H 2.495727 4.120561 4.749100 4.301734 2.446130 22 H 2.503148 1.772807 2.886021 4.205904 4.765014 23 H 4.205781 2.886141 1.772813 2.503204 4.139639 21 22 23 21 H 0.000000 22 H 4.139702 0.000000 23 H 4.764864 2.276156 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): 1.7558374 0.8793828 0.8466247 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 368.9046741446 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= 0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000021 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) = -0.565202034558E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-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 -0.000799813 0.000000149 -0.000099207 2 6 -0.000906163 -0.000000810 -0.000202928 3 6 -0.000906209 0.000000851 -0.000203084 4 1 -0.000035166 0.000000025 -0.000023065 5 1 -0.000073214 0.000000055 -0.000014749 6 1 -0.000073223 -0.000000058 -0.000014779 7 1 -0.000066701 0.000000006 0.000025484 8 8 -0.001373443 0.000001232 -0.000420384 9 8 -0.001373196 -0.000000958 -0.000419910 10 6 0.000918906 -0.000003097 0.000255510 11 6 0.000701485 -0.000001797 0.000119795 12 6 0.000700746 0.000001499 0.000119508 13 6 0.000918868 0.000002970 0.000255725 14 6 0.000913694 -0.000000551 0.000252227 15 6 0.000913538 0.000000568 0.000252015 16 1 0.000087897 0.000000956 0.000027507 17 1 0.000060492 0.000003248 -0.000009616 18 1 0.000060419 -0.000003368 -0.000009761 19 1 0.000087908 -0.000000971 0.000027545 20 1 0.000082404 -0.000000242 0.000024557 21 1 0.000082361 0.000000253 0.000024514 22 1 0.000039303 -0.000000479 0.000016552 23 1 0.000039106 0.000000517 0.000016544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373443 RMS 0.000402672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002111234 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.98747 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478026 0.000086 0.393564 2 6 0 -1.027647 -0.672292 -1.246570 3 6 0 -1.027589 0.672180 -1.246634 4 1 0 -2.204186 0.000120 1.455856 5 1 0 -0.538668 -1.449485 -1.792240 6 1 0 -0.538545 1.449279 -1.792380 7 1 0 -3.553227 0.000125 0.170666 8 8 0 -1.876121 1.166148 -0.239984 9 8 0 -1.876229 -1.166090 -0.239880 10 6 0 1.572760 -1.420442 0.349442 11 6 0 0.877993 -0.771025 1.508466 12 6 0 0.878201 0.771625 1.508148 13 6 0 1.572988 1.420376 0.348761 14 6 0 2.151411 0.730561 -0.645997 15 6 0 2.151315 -0.731197 -0.645634 16 1 0 1.568275 -2.509358 0.368346 17 1 0 -0.172997 -1.138408 1.522663 18 1 0 -0.172691 1.139289 1.522345 19 1 0 1.568653 2.509301 0.367129 20 1 0 2.648310 1.222490 -1.478657 21 1 0 2.648184 -1.223605 -1.478029 22 1 0 1.338664 -1.137759 2.449114 23 1 0 1.339112 1.138627 2.448575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290356 0.000000 3 C 2.290356 1.344471 0.000000 4 H 1.097020 3.023159 3.023160 0.000000 5 H 3.261917 1.068122 2.244591 3.927523 0.000000 6 H 3.261916 2.244591 1.068122 3.927525 2.898764 7 H 1.098062 2.973088 2.973087 1.863230 3.878393 8 O 1.457181 2.261191 1.406184 2.084016 3.322621 9 O 1.457181 1.406184 2.261190 2.084016 2.068624 10 C 4.292867 3.141512 3.699775 4.184193 3.007618 11 C 3.619459 3.351334 3.647555 3.177618 3.655393 12 C 3.619645 3.647688 3.351231 3.177903 4.222962 13 C 4.293011 3.699681 3.141350 4.184474 4.156810 14 C 4.800622 3.526343 3.235771 4.891069 3.647327 15 C 4.800573 3.235799 3.526485 4.890958 3.011087 16 H 4.761354 3.566732 4.412352 4.659573 3.198541 17 H 2.807880 2.935361 3.417244 2.329472 3.349487 18 H 2.808292 3.417553 2.935352 2.330043 4.221630 19 H 4.761562 4.412180 3.566471 4.660003 4.977515 20 H 5.592746 4.142068 3.724098 5.801058 4.170685 21 H 5.592701 3.724145 4.142324 5.800920 3.210260 22 H 4.481863 4.412955 4.746955 3.851379 4.648723 23 H 4.482174 4.747112 4.412869 3.851837 5.311204 6 7 8 9 10 6 H 0.000000 7 H 3.878389 0.000000 8 O 2.068623 2.083490 0.000000 9 O 3.322620 2.083489 2.332238 0.000000 10 C 4.156959 5.322190 4.351166 3.508207 0.000000 11 C 4.222785 4.692557 3.794056 3.286111 1.499260 12 C 3.655115 4.692721 3.286016 3.794367 2.574912 13 C 3.007306 5.322303 3.508219 4.351252 2.840818 14 C 3.011082 5.808904 4.071314 4.470358 2.439785 15 C 3.647581 5.808870 4.470425 4.071225 1.341626 16 H 4.977774 5.706695 5.073783 3.746854 1.089089 17 H 4.221286 3.814460 3.364302 2.451188 2.122182 18 H 3.349231 3.814808 2.451163 3.364855 3.312782 19 H 3.198032 5.706857 3.746880 5.073871 3.929785 20 H 3.210281 6.532496 4.691264 5.264156 3.388782 21 H 4.171135 6.532473 5.264314 4.691122 2.129538 22 H 5.311022 5.515134 4.782685 4.191303 2.131510 23 H 4.648419 5.515436 4.191280 4.783087 3.318100 11 12 13 14 15 11 C 0.000000 12 C 1.542650 0.000000 13 C 2.574912 1.499261 0.000000 14 C 2.918572 2.502616 1.341626 0.000000 15 C 2.502615 2.918573 2.439784 1.461758 0.000000 16 H 2.190472 3.541215 3.929786 3.444708 2.128368 17 H 1.113441 2.180241 3.312684 3.687682 3.204646 18 H 2.180235 1.113442 2.122193 3.204718 3.687798 19 H 3.541215 2.190472 1.089089 2.128368 3.444708 20 H 4.003877 3.501081 2.129539 1.087302 2.181244 21 H 3.501080 4.003878 3.388782 2.181244 1.087302 22 H 1.109743 2.177887 3.318199 3.705521 3.225393 23 H 2.177890 1.109744 2.131502 3.225325 3.705407 16 17 18 19 20 16 H 0.000000 17 H 2.498796 0.000000 18 H 4.204200 2.277696 0.000000 19 H 5.018660 4.204091 2.498747 0.000000 20 H 4.301696 4.747792 4.119586 2.495690 0.000000 21 H 2.495689 4.119523 4.747931 4.301696 2.446095 22 H 2.502718 1.772972 2.885835 4.205783 4.765851 23 H 4.205671 2.885944 1.772977 2.502769 4.140554 21 22 23 21 H 0.000000 22 H 4.140611 0.000000 23 H 4.765714 2.276387 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): 1.7560626 0.8710728 0.8388636 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 368.3810865761 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= 0.000455 0.000000 0.000149 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) = -0.567507886758E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-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 -0.000760958 0.000000144 -0.000108273 2 6 -0.000779654 -0.000000927 -0.000131261 3 6 -0.000779706 0.000000960 -0.000131418 4 1 -0.000041623 0.000000025 -0.000018940 5 1 -0.000061728 0.000000086 -0.000007719 6 1 -0.000061735 -0.000000090 -0.000007745 7 1 -0.000063614 0.000000004 0.000014135 8 8 -0.001225656 0.000000807 -0.000342367 9 8 -0.001225449 -0.000000555 -0.000341938 10 6 0.000804472 -0.000002193 0.000197470 11 6 0.000597418 -0.000001688 0.000067720 12 6 0.000596798 0.000001406 0.000067488 13 6 0.000804421 0.000002076 0.000197660 14 6 0.000859811 -0.000000439 0.000228435 15 6 0.000859684 0.000000462 0.000228253 16 1 0.000074587 0.000000549 0.000020591 17 1 0.000051971 0.000002550 -0.000011706 18 1 0.000051913 -0.000002655 -0.000011825 19 1 0.000074597 -0.000000562 0.000020628 20 1 0.000079780 -0.000000269 0.000024007 21 1 0.000079738 0.000000282 0.000023965 22 1 0.000032549 -0.000000215 0.000011424 23 1 0.000032385 0.000000242 0.000011414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225656 RMS 0.000357210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813116 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.24511 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488623 0.000088 0.391973 2 6 0 -1.037979 -0.672290 -1.248006 3 6 0 -1.037922 0.672178 -1.248072 4 1 0 -2.211646 0.000125 1.453467 5 1 0 -0.548102 -1.449460 -1.792929 6 1 0 -0.547980 1.449252 -1.793074 7 1 0 -3.564419 0.000125 0.172148 8 8 0 -1.888536 1.166172 -0.243282 9 8 0 -1.888642 -1.166112 -0.243173 10 6 0 1.583566 -1.420460 0.351871 11 6 0 0.885858 -0.771030 1.509099 12 6 0 0.886058 0.771626 1.508777 13 6 0 1.583793 1.420392 0.351192 14 6 0 2.163309 0.730561 -0.642877 15 6 0 2.163210 -0.731197 -0.642517 16 1 0 1.580077 -2.509365 0.371337 17 1 0 -0.165337 -1.137973 1.520244 18 1 0 -0.165044 1.138839 1.519909 19 1 0 1.580456 2.509306 0.370126 20 1 0 2.661696 1.222476 -1.474677 21 1 0 2.661563 -1.223589 -1.474055 22 1 0 1.343824 -1.137846 2.451025 23 1 0 1.344247 1.138719 2.450488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290412 0.000000 3 C 2.290412 1.344467 0.000000 4 H 1.097035 3.021191 3.021192 0.000000 5 H 3.261994 1.068136 2.244580 3.925273 0.000000 6 H 3.261994 2.244580 1.068136 3.925275 2.898712 7 H 1.098026 2.975211 2.975210 1.863269 3.880851 8 O 1.457192 2.261163 1.406121 2.083993 3.322605 9 O 1.457192 1.406121 2.261162 2.083993 2.068593 10 C 4.313036 3.160991 3.716335 4.199430 3.024072 11 C 3.637267 3.363410 3.658656 3.192539 3.663317 12 C 3.637443 3.658779 3.363302 3.192812 4.229811 13 C 4.313177 3.716240 3.160832 4.199706 4.168726 14 C 4.821304 3.547170 3.258457 4.905959 3.664268 15 C 4.821255 3.258482 3.547309 4.905849 3.031594 16 H 4.780386 3.584876 4.427032 4.673939 3.215057 17 H 2.822380 2.939655 3.420763 2.342457 3.349724 18 H 2.822767 3.421046 2.939627 2.343004 4.221483 19 H 4.780592 4.426862 3.584621 4.674362 4.988125 20 H 5.612878 4.162825 3.747178 5.815293 4.188475 21 H 5.612830 3.747218 4.163074 5.815155 3.233365 22 H 4.496914 4.424089 4.757333 3.864126 4.656998 23 H 4.497206 4.757480 4.423995 3.864561 5.318481 6 7 8 9 10 6 H 0.000000 7 H 3.880847 0.000000 8 O 2.068593 2.083467 0.000000 9 O 3.322604 2.083467 2.332284 0.000000 10 C 4.168876 5.343418 4.370396 3.531996 0.000000 11 C 4.229644 4.710317 3.810623 3.305207 1.499244 12 C 3.663040 4.710471 3.305109 3.810921 2.574916 13 C 3.023767 5.343529 3.532010 4.370477 2.840851 14 C 3.031593 5.831353 4.094738 4.491707 2.439778 15 C 3.664519 5.831317 4.491775 4.094647 1.341595 16 H 4.988382 5.727396 5.091032 3.770141 1.089085 17 H 4.221164 3.829672 3.374688 2.465808 2.122158 18 H 3.349456 3.829998 2.465769 3.375211 3.312394 19 H 3.214559 5.727559 3.770170 5.091117 3.929809 20 H 3.233392 6.555203 4.714245 5.284650 3.388768 21 H 4.188917 6.555175 5.284805 4.714100 2.129517 22 H 5.318306 5.529838 4.797493 4.208128 2.131618 23 H 4.656691 5.530121 4.208092 4.797878 3.318262 11 12 13 14 15 11 C 0.000000 12 C 1.542657 0.000000 13 C 2.574915 1.499244 0.000000 14 C 2.918502 2.502533 1.341595 0.000000 15 C 2.502532 2.918503 2.439778 1.461758 0.000000 16 H 2.190490 3.541233 3.929810 3.444693 2.128339 17 H 1.113455 2.179939 3.312305 3.686882 3.203925 18 H 2.179933 1.113456 2.122169 3.203991 3.686989 19 H 3.541233 2.190490 1.089084 2.128339 3.444693 20 H 4.003821 3.501022 2.129517 1.087318 2.181242 21 H 3.501020 4.003822 3.388768 2.181242 1.087318 22 H 1.109735 2.177950 3.318352 3.706039 3.225950 23 H 2.177952 1.109736 2.131611 3.225889 3.705936 16 17 18 19 20 16 H 0.000000 17 H 2.499435 0.000000 18 H 4.204052 2.276811 0.000000 19 H 5.018671 4.203952 2.499391 0.000000 20 H 4.301662 4.746934 4.118859 2.495658 0.000000 21 H 2.495657 4.118801 4.747061 4.301662 2.446065 22 H 2.502395 1.773111 2.885646 4.205693 4.766449 23 H 4.205591 2.885745 1.773115 2.502441 4.141208 21 22 23 21 H 0.000000 22 H 4.141260 0.000000 23 H 4.766325 2.276565 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): 1.7568078 0.8629039 0.8311150 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 367.8689344905 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= 0.000438 0.000000 0.000121 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) = -0.569555790148E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-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 -0.000722540 0.000000138 -0.000114375 2 6 -0.000668171 -0.000001015 -0.000069977 3 6 -0.000668246 0.000001041 -0.000070151 4 1 -0.000046606 0.000000023 -0.000015207 5 1 -0.000051628 0.000000160 -0.000001625 6 1 -0.000051634 -0.000000165 -0.000001651 7 1 -0.000060620 0.000000006 0.000004632 8 8 -0.001091962 0.000000470 -0.000274325 9 8 -0.001091783 -0.000000237 -0.000273927 10 6 0.000707796 -0.000001125 0.000149849 11 6 0.000503170 -0.000001734 0.000021467 12 6 0.000502645 0.000001470 0.000021280 13 6 0.000707737 0.000001012 0.000150023 14 6 0.000805529 0.000000002 0.000205924 15 6 0.000805416 0.000000031 0.000205762 16 1 0.000064036 0.000000368 0.000015287 17 1 0.000044354 0.000002074 -0.000014478 18 1 0.000044308 -0.000002169 -0.000014578 19 1 0.000064045 -0.000000378 0.000015322 20 1 0.000076595 -0.000000337 0.000023399 21 1 0.000076561 0.000000348 0.000023359 22 1 0.000025569 0.000000010 0.000007001 23 1 0.000025428 0.000000009 0.000006989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091962 RMS 0.000317308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001613893 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.50275 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499908 0.000090 0.390119 2 6 0 -1.047894 -0.672288 -1.248716 3 6 0 -1.047837 0.672176 -1.248784 4 1 0 -2.220924 0.000129 1.451097 5 1 0 -0.556884 -1.449439 -1.792677 6 1 0 -0.556765 1.449230 -1.792826 7 1 0 -3.576067 0.000126 0.172227 8 8 0 -1.900963 1.166191 -0.246212 9 8 0 -1.901067 -1.166127 -0.246099 10 6 0 1.594262 -1.420475 0.353912 11 6 0 0.893250 -0.771035 1.509117 12 6 0 0.893443 0.771627 1.508793 13 6 0 1.594488 1.420405 0.353236 14 6 0 2.175810 0.730561 -0.639732 15 6 0 2.175710 -0.731197 -0.639375 16 1 0 1.591520 -2.509371 0.373804 17 1 0 -0.158126 -1.137576 1.517009 18 1 0 -0.157845 1.138426 1.516657 19 1 0 1.591900 2.509311 0.372598 20 1 0 2.676127 1.222463 -1.470401 21 1 0 2.675988 -1.223574 -1.469785 22 1 0 1.348299 -1.137913 2.452429 23 1 0 1.348699 1.138790 2.451894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290461 0.000000 3 C 2.290461 1.344464 0.000000 4 H 1.097045 3.019459 3.019460 0.000000 5 H 3.262065 1.068152 2.244572 3.923308 0.000000 6 H 3.262064 2.244572 1.068151 3.923310 2.898669 7 H 1.097996 2.977058 2.977057 1.863309 3.882982 8 O 1.457204 2.261137 1.406067 2.083971 3.322592 9 O 1.457204 1.406066 2.261137 2.083971 2.068573 10 C 4.333767 3.179495 3.732092 4.216346 3.039097 11 C 3.655176 3.373935 3.668338 3.208761 3.669464 12 C 3.655343 3.668451 3.373824 3.209022 4.235125 13 C 4.333905 3.731997 3.179340 4.216617 4.179635 14 C 4.843193 3.568069 3.281197 4.923045 3.680937 15 C 4.843144 3.281218 3.568206 4.922937 3.051729 16 H 4.799733 3.601937 4.440860 4.689657 3.229974 17 H 2.836918 2.942348 3.422923 2.356661 3.348177 18 H 2.837280 3.423180 2.942302 2.357184 4.219949 19 H 4.799937 4.440692 3.601688 4.690073 4.997738 20 H 5.634454 4.184203 3.770920 5.831840 4.206576 21 H 5.634403 3.770953 4.184446 5.831703 3.256799 22 H 4.511859 4.433624 4.766222 3.877778 4.663442 23 H 4.512132 4.766359 4.433524 3.878189 5.324149 6 7 8 9 10 6 H 0.000000 7 H 3.882978 0.000000 8 O 2.068574 2.083451 0.000000 9 O 3.322591 2.083451 2.332318 0.000000 10 C 4.179786 5.365017 4.389486 3.555563 0.000000 11 C 4.234968 4.728293 3.826442 3.323415 1.499229 12 C 3.669187 4.728439 3.323316 3.826725 2.574919 13 C 3.038800 5.365127 3.555579 4.389563 2.840881 14 C 3.051733 5.854647 4.118824 4.513679 2.439772 15 C 3.681186 5.854611 4.513748 4.118731 1.341569 16 H 4.997993 5.748231 5.107995 3.792986 1.089081 17 H 4.219655 3.845143 3.384342 2.479356 2.122190 18 H 3.347898 3.845447 2.479303 3.384834 3.312073 19 H 3.229488 5.748394 3.793019 5.108077 3.929831 20 H 3.256834 6.578925 4.738307 5.306127 3.388757 21 H 4.207009 6.578893 5.306278 4.738158 2.129501 22 H 5.323981 5.544712 4.811368 4.223888 2.131692 23 H 4.663134 5.544975 4.223841 4.811735 3.318384 11 12 13 14 15 11 C 0.000000 12 C 1.542663 0.000000 13 C 2.574919 1.499229 0.000000 14 C 2.918443 2.502462 1.341569 0.000000 15 C 2.502461 2.918444 2.439772 1.461758 0.000000 16 H 2.190508 3.541251 3.929831 3.444679 2.128312 17 H 1.113466 2.179661 3.311992 3.686289 3.203424 18 H 2.179656 1.113467 2.122200 3.203485 3.686386 19 H 3.541251 2.190508 1.089081 2.128312 3.444679 20 H 4.003775 3.500973 2.129502 1.087334 2.181240 21 H 3.500972 4.003776 3.388757 2.181240 1.087334 22 H 1.109732 2.178000 3.318465 3.706404 3.226341 23 H 2.178003 1.109733 2.131686 3.226286 3.706311 16 17 18 19 20 16 H 0.000000 17 H 2.500000 0.000000 18 H 4.203905 2.276002 0.000000 19 H 5.018682 4.203814 2.499961 0.000000 20 H 4.301633 4.746303 4.118371 2.495630 0.000000 21 H 2.495629 4.118318 4.746419 4.301633 2.446037 22 H 2.502147 1.773225 2.885456 4.205624 4.766875 23 H 4.205532 2.885546 1.773229 2.502188 4.141675 21 22 23 21 H 0.000000 22 H 4.141722 0.000000 23 H 4.766763 2.276703 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): 1.7581020 0.8549077 0.8234087 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 367.3708594503 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= 0.000418 0.000000 0.000090 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) = -0.571379565860E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 -0.000684237 0.000000131 -0.000117677 2 6 -0.000570395 -0.000001067 -0.000017908 3 6 -0.000570447 0.000001085 -0.000018056 4 1 -0.000050174 0.000000021 -0.000012108 5 1 -0.000042808 0.000000281 0.000003645 6 1 -0.000042817 -0.000000286 0.000003617 7 1 -0.000057453 0.000000005 -0.000003036 8 8 -0.000972349 0.000000125 -0.000216026 9 8 -0.000972194 0.000000094 -0.000215653 10 6 0.000625343 0.000000137 0.000110601 11 6 0.000418956 -0.000001924 -0.000018957 12 6 0.000418508 0.000001672 -0.000019109 13 6 0.000625293 -0.000000242 0.000110767 14 6 0.000752438 0.000000699 0.000185382 15 6 0.000752355 -0.000000661 0.000185240 16 1 0.000055529 0.000000330 0.000011181 17 1 0.000037698 0.000001781 -0.000017461 18 1 0.000037663 -0.000001866 -0.000017546 19 1 0.000055534 -0.000000340 0.000011211 20 1 0.000073082 -0.000000449 0.000022860 21 1 0.000073057 0.000000460 0.000022826 22 1 0.000018770 0.000000212 0.000003111 23 1 0.000018649 -0.000000199 0.000003098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972349 RMS 0.000282537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001686523 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 8.76039 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511848 0.000092 0.388017 2 6 0 -1.057332 -0.672286 -1.248659 3 6 0 -1.057276 0.672175 -1.248730 4 1 0 -2.231994 0.000134 1.448773 5 1 0 -0.564936 -1.449420 -1.791423 6 1 0 -0.564818 1.449210 -1.791578 7 1 0 -3.588138 0.000127 0.170904 8 8 0 -1.913358 1.166204 -0.248753 9 8 0 -1.913459 -1.166137 -0.248634 10 6 0 1.604847 -1.420489 0.355568 11 6 0 0.900090 -0.771041 1.508470 12 6 0 0.900275 0.771628 1.508143 13 6 0 1.605072 1.420418 0.354895 14 6 0 2.188870 0.730561 -0.636582 15 6 0 2.188769 -0.731196 -0.636227 16 1 0 1.602671 -2.509377 0.375787 17 1 0 -0.151448 -1.137212 1.512803 18 1 0 -0.151178 1.138047 1.512435 19 1 0 1.603053 2.509315 0.374587 20 1 0 2.691565 1.222452 -1.465841 21 1 0 2.691421 -1.223560 -1.465231 22 1 0 1.351915 -1.137964 2.453312 23 1 0 1.352293 1.138846 2.452780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290506 0.000000 3 C 2.290506 1.344461 0.000000 4 H 1.097051 3.017966 3.017967 0.000000 5 H 3.262133 1.068168 2.244566 3.921627 0.000000 6 H 3.262132 2.244566 1.068168 3.921629 2.898630 7 H 1.097970 2.978637 2.978636 1.863351 3.884799 8 O 1.457218 2.261114 1.406021 2.083948 3.322583 9 O 1.457218 1.406020 2.261113 2.083949 2.068565 10 C 4.355029 3.196959 3.746987 4.234928 3.052599 11 C 3.673061 3.382753 3.676453 3.226178 3.673662 12 C 3.673218 3.676557 3.382640 3.226428 4.238754 13 C 4.355164 3.746891 3.196808 4.235192 4.189461 14 C 4.866224 3.588934 3.303876 4.942294 3.697218 15 C 4.866175 3.303894 3.589069 4.942187 3.071354 16 H 4.819424 3.617920 4.453835 4.706761 3.243275 17 H 2.851331 2.943205 3.423517 2.371988 3.344601 18 H 2.851670 3.423750 2.943142 2.372487 4.216830 19 H 4.819625 4.453669 3.617678 4.707170 5.006332 20 H 5.657425 4.206118 3.795228 5.850681 4.224891 21 H 5.657372 3.795255 4.206354 5.850544 3.280439 22 H 4.526509 4.441388 4.773461 3.892143 4.667880 23 H 4.526764 4.773588 4.441282 3.892533 5.328053 6 7 8 9 10 6 H 0.000000 7 H 3.884796 0.000000 8 O 2.068565 2.083443 0.000000 9 O 3.322582 2.083443 2.332341 0.000000 10 C 4.189613 5.386961 4.408395 3.578859 0.000000 11 C 4.238607 4.746365 3.841384 3.340595 1.499216 12 C 3.673388 4.746501 3.340494 3.841654 2.574923 13 C 3.052310 5.387069 3.578877 4.408467 2.840907 14 C 3.071362 5.878724 4.143485 4.536196 2.439767 15 C 3.697465 5.878686 4.536265 4.143390 1.341547 16 H 5.006585 5.769237 5.124685 3.815412 1.089077 17 H 4.216561 3.860709 3.393100 2.491622 2.122265 18 H 3.344312 3.860993 2.491556 3.393562 3.311807 19 H 3.242801 5.769400 3.815448 5.124765 3.929851 20 H 3.280481 6.603612 4.763379 5.328527 3.388750 21 H 4.225316 6.603576 5.328675 4.763227 2.129491 22 H 5.327892 5.559566 4.824143 4.238394 2.131743 23 H 4.667570 5.559811 4.238337 4.824492 3.318475 11 12 13 14 15 11 C 0.000000 12 C 1.542669 0.000000 13 C 2.574923 1.499217 0.000000 14 C 2.918393 2.502401 1.341547 0.000000 15 C 2.502401 2.918394 2.439767 1.461757 0.000000 16 H 2.190526 3.541269 3.929851 3.444666 2.128288 17 H 1.113477 2.179406 3.311734 3.685854 3.203091 18 H 2.179402 1.113478 2.122274 3.203146 3.685942 19 H 3.541268 2.190526 1.089077 2.128288 3.444665 20 H 4.003739 3.500935 2.129492 1.087349 2.181239 21 H 3.500934 4.003740 3.388750 2.181240 1.087349 22 H 1.109732 2.178042 3.318548 3.706660 3.226614 23 H 2.178044 1.109733 2.131737 3.226564 3.706577 16 17 18 19 20 16 H 0.000000 17 H 2.500515 0.000000 18 H 4.203766 2.275259 0.000000 19 H 5.018692 4.203685 2.500480 0.000000 20 H 4.301608 4.745846 4.118063 2.495607 0.000000 21 H 2.495606 4.118015 4.745951 4.301608 2.446012 22 H 2.501952 1.773319 2.885267 4.205569 4.767179 23 H 4.205486 2.885348 1.773323 2.501989 4.142008 21 22 23 21 H 0.000000 22 H 4.142051 0.000000 23 H 4.767078 2.276810 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): 1.7599702 0.8471174 0.8157769 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 366.8895753025 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= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 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) = -0.573009870811E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-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 -0.000645979 0.000000125 -0.000118519 2 6 -0.000485188 -0.000001092 0.000025910 3 6 -0.000485234 0.000001104 0.000025770 4 1 -0.000052452 0.000000021 -0.000009801 5 1 -0.000035205 0.000000451 0.000008165 6 1 -0.000035212 -0.000000455 0.000008139 7 1 -0.000053946 0.000000004 -0.000008963 8 8 -0.000866217 -0.000000324 -0.000166863 9 8 -0.000866089 0.000000529 -0.000166516 10 6 0.000554444 0.000001605 0.000078169 11 6 0.000344672 -0.000002246 -0.000053693 12 6 0.000344290 0.000002007 -0.000053816 13 6 0.000554392 -0.000001704 0.000078326 14 6 0.000701605 0.000001597 0.000167224 15 6 0.000701539 -0.000001554 0.000167098 16 1 0.000048532 0.000000383 0.000007966 17 1 0.000032027 0.000001622 -0.000020336 18 1 0.000032002 -0.000001698 -0.000020407 19 1 0.000048535 -0.000000393 0.000007994 20 1 0.000069386 -0.000000605 0.000022472 21 1 0.000069367 0.000000616 0.000022441 22 1 0.000012418 0.000000412 -0.000000372 23 1 0.000012312 -0.000000406 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866217 RMS 0.000252440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002203610 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.01801 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524383 0.000094 0.385693 2 6 0 -1.066240 -0.672284 -1.247812 3 6 0 -1.066184 0.672173 -1.247886 4 1 0 -2.244768 0.000139 1.446515 5 1 0 -0.572190 -1.449403 -1.789129 6 1 0 -0.572074 1.449192 -1.789290 7 1 0 -3.600582 0.000128 0.168231 8 8 0 -1.925673 1.166212 -0.250894 9 8 0 -1.925773 -1.166143 -0.250771 10 6 0 1.615304 -1.420502 0.356838 11 6 0 0.906308 -0.771046 1.507120 12 6 0 0.906485 0.771628 1.506791 13 6 0 1.615528 1.420428 0.356167 14 6 0 2.202436 0.730562 -0.633440 15 6 0 2.202334 -0.731195 -0.633087 16 1 0 1.613562 -2.509382 0.377316 17 1 0 -0.145372 -1.136877 1.507516 18 1 0 -0.145112 1.137696 1.507133 19 1 0 1.613945 2.509319 0.376123 20 1 0 2.707960 1.222442 -1.461003 21 1 0 2.707812 -1.223547 -1.460399 22 1 0 1.354542 -1.138004 2.453660 23 1 0 1.354898 1.138889 2.453130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290549 0.000000 3 C 2.290548 1.344458 0.000000 4 H 1.097054 3.016700 3.016701 0.000000 5 H 3.262200 1.068187 2.244563 3.920215 0.000000 6 H 3.262200 2.244563 1.068187 3.920216 2.898595 7 H 1.097950 2.979968 2.979967 1.863396 3.886330 8 O 1.457233 2.261093 1.405983 2.083926 3.322578 9 O 1.457233 1.405982 2.261092 2.083926 2.068567 10 C 4.376749 3.213317 3.760958 4.255087 3.064497 11 C 3.690785 3.389741 3.682888 3.244638 3.675783 12 C 3.690933 3.682983 3.389625 3.244877 4.240584 13 C 4.376881 3.760861 3.213169 4.255346 4.198136 14 C 4.890300 3.609664 3.326385 4.963603 3.713007 15 C 4.890251 3.326399 3.609797 4.963498 3.090347 16 H 4.839435 3.632810 4.465940 4.725208 3.254928 17 H 2.865464 2.942052 3.422396 2.388303 3.338819 18 H 2.865780 3.422605 2.941974 2.388779 4.211986 19 H 4.839634 4.465775 3.632574 4.725609 5.013879 20 H 5.681711 4.228478 3.819998 5.871729 4.243325 21 H 5.681656 3.820019 4.228707 5.871592 3.304162 22 H 4.540684 4.447243 4.778922 3.907012 4.670175 23 H 4.540922 4.779040 4.447132 3.907380 5.330074 6 7 8 9 10 6 H 0.000000 7 H 3.886327 0.000000 8 O 2.068568 2.083444 0.000000 9 O 3.322578 2.083443 2.332355 0.000000 10 C 4.198288 5.409180 4.427069 3.601820 0.000000 11 C 4.240447 4.764388 3.855346 3.356630 1.499205 12 C 3.675511 4.764516 3.356527 3.855602 2.574927 13 C 3.064216 5.409287 3.601841 4.427137 2.840930 14 C 3.090360 5.903493 4.168623 4.559171 2.439764 15 C 3.713251 5.903455 4.559240 4.168527 1.341528 16 H 5.014130 5.790394 5.141092 3.837406 1.089075 17 H 4.211740 3.876203 3.400838 2.502450 2.122376 18 H 3.338523 3.876467 2.502373 3.401272 3.311588 19 H 3.254467 5.790557 3.837444 5.141168 3.929868 20 H 3.304211 6.629190 4.789372 5.351774 3.388746 21 H 4.243742 6.629151 5.351918 4.789217 2.129487 22 H 5.329921 5.574208 4.835683 4.251494 2.131775 23 H 4.669865 5.574435 4.251428 4.836016 3.318544 11 12 13 14 15 11 C 0.000000 12 C 1.542674 0.000000 13 C 2.574926 1.499206 0.000000 14 C 2.918351 2.502351 1.341529 0.000000 15 C 2.502350 2.918352 2.439764 1.461757 0.000000 16 H 2.190543 3.541285 3.929868 3.444653 2.128266 17 H 1.113491 2.179173 3.311523 3.685542 3.202886 18 H 2.179169 1.113492 2.122384 3.202936 3.685621 19 H 3.541285 2.190543 1.089074 2.128266 3.444653 20 H 4.003711 3.500907 2.129487 1.087365 2.181239 21 H 3.500906 4.003712 3.388746 2.181240 1.087365 22 H 1.109735 2.178075 3.318609 3.706838 3.226802 23 H 2.178077 1.109735 2.131770 3.226757 3.706764 16 17 18 19 20 16 H 0.000000 17 H 2.500994 0.000000 18 H 4.203642 2.274573 0.000000 19 H 5.018701 4.203568 2.500963 0.000000 20 H 4.301586 4.745524 4.117893 2.495587 0.000000 21 H 2.495586 4.117849 4.745618 4.301586 2.445990 22 H 2.501794 1.773396 2.885080 4.205522 4.767394 23 H 4.205448 2.885153 1.773399 2.501827 4.142245 21 22 23 21 H 0.000000 22 H 4.142284 0.000000 23 H 4.767304 2.276893 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): 1.7624296 0.8395654 0.8082531 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 366.4276801172 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 0.000025 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) = -0.574474123899E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=4.07D-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 -0.000607826 0.000000120 -0.000117310 2 6 -0.000411602 -0.000001099 0.000062187 3 6 -0.000411642 0.000001105 0.000062053 4 1 -0.000053612 0.000000020 -0.000008329 5 1 -0.000028751 0.000000669 0.000011993 6 1 -0.000028758 -0.000000673 0.000011968 7 1 -0.000050034 0.000000004 -0.000013325 8 8 -0.000772595 -0.000000929 -0.000126011 9 8 -0.000772488 0.000001123 -0.000125683 10 6 0.000493067 0.000003281 0.000051358 11 6 0.000279982 -0.000002689 -0.000082970 12 6 0.000279652 0.000002462 -0.000083068 13 6 0.000493016 -0.000003374 0.000051508 14 6 0.000653602 0.000002664 0.000151637 15 6 0.000653551 -0.000002616 0.000151522 16 1 0.000042669 0.000000495 0.000005422 17 1 0.000027334 0.000001563 -0.000022887 18 1 0.000027318 -0.000001633 -0.000022947 19 1 0.000042669 -0.000000505 0.000005448 20 1 0.000065605 -0.000000803 0.000022278 21 1 0.000065591 0.000000814 0.000022250 22 1 0.000006672 0.000000621 -0.000003539 23 1 0.000006580 -0.000000620 -0.000003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772595 RMS 0.000226531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003034223 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.27563 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537430 0.000097 0.383179 2 6 0 -1.074576 -0.672283 -1.246168 3 6 0 -1.074522 0.672172 -1.246244 4 1 0 -2.259100 0.000144 1.444341 5 1 0 -0.578605 -1.449387 -1.785786 6 1 0 -0.578490 1.449174 -1.785953 7 1 0 -3.613327 0.000130 0.164302 8 8 0 -1.937864 1.166217 -0.252635 9 8 0 -1.937962 -1.166145 -0.252507 10 6 0 1.625604 -1.420513 0.357726 11 6 0 0.911852 -0.771051 1.505047 12 6 0 0.912024 0.771628 1.504716 13 6 0 1.625828 1.420437 0.357058 14 6 0 2.216450 0.730562 -0.630311 15 6 0 2.216347 -0.731195 -0.629960 16 1 0 1.624197 -2.509387 0.378413 17 1 0 -0.139947 -1.136569 1.501091 18 1 0 -0.139698 1.137372 1.500694 19 1 0 1.624579 2.509322 0.377226 20 1 0 2.725246 1.222434 -1.455893 21 1 0 2.725093 -1.223535 -1.455293 22 1 0 1.356091 -1.138035 2.453464 23 1 0 1.356428 1.138922 2.452935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290591 0.000000 3 C 2.290591 1.344454 0.000000 4 H 1.097056 3.015641 3.015642 0.000000 5 H 3.262270 1.068207 2.244560 3.919046 0.000000 6 H 3.262270 2.244560 1.068207 3.919048 2.898561 7 H 1.097935 2.981077 2.981076 1.863446 3.887606 8 O 1.457249 2.261074 1.405952 2.083902 3.322577 9 O 1.457250 1.405951 2.261073 2.083903 2.068580 10 C 4.398822 3.228513 3.773954 4.276672 3.074738 11 C 3.708208 3.394825 3.687571 3.263949 3.675756 12 C 3.708347 3.687657 3.394707 3.264178 4.240552 13 C 4.398951 3.773856 3.228370 4.276924 4.205615 14 C 4.915294 3.630166 3.348623 4.986806 3.728221 15 C 4.915245 3.348634 3.630297 4.986702 3.108615 16 H 4.859699 3.646586 4.477154 4.744886 3.264918 17 H 2.879177 2.938796 3.419477 2.405441 3.330741 18 H 2.879472 3.419663 2.938704 2.405894 4.205343 19 H 4.859894 4.476991 3.646357 4.745279 5.020360 20 H 5.707192 4.251186 3.845123 5.894832 4.261793 21 H 5.707136 3.845139 4.251408 5.894696 3.327860 22 H 4.554221 4.451105 4.782527 3.922166 4.670249 23 H 4.554442 4.782636 4.450989 3.922514 5.330146 6 7 8 9 10 6 H 0.000000 7 H 3.887603 0.000000 8 O 2.068580 2.083452 0.000000 9 O 3.322576 2.083452 2.332362 0.000000 10 C 4.205769 5.431577 4.445449 3.624375 0.000000 11 C 4.240425 4.782213 3.868247 3.371430 1.499196 12 C 3.675486 4.782333 3.371326 3.868490 2.574930 13 C 3.074466 5.431682 3.624397 4.445512 2.840950 14 C 3.108633 5.928848 4.194133 4.582507 2.439762 15 C 3.728463 5.928809 4.582577 4.194035 1.341514 16 H 5.020609 5.811641 5.157186 3.858930 1.089072 17 H 4.205121 3.891459 3.407474 2.511740 2.122517 18 H 3.330437 3.891704 2.511652 3.407881 3.311411 19 H 3.264471 5.811802 3.858971 5.157259 3.929883 20 H 3.327915 6.655566 4.816179 5.375774 3.388744 21 H 4.262202 6.655524 5.375915 4.816022 2.129487 22 H 5.330001 5.588452 4.845894 4.263080 2.131794 23 H 4.669940 5.588662 4.263005 4.846210 3.318594 11 12 13 14 15 11 C 0.000000 12 C 1.542679 0.000000 13 C 2.574929 1.499196 0.000000 14 C 2.918316 2.502310 1.341514 0.000000 15 C 2.502309 2.918317 2.439762 1.461757 0.000000 16 H 2.190560 3.541301 3.929883 3.444642 2.128245 17 H 1.113508 2.178960 3.311352 3.685329 3.202784 18 H 2.178957 1.113509 2.122525 3.202828 3.685400 19 H 3.541300 2.190559 1.089072 2.128245 3.444642 20 H 4.003691 3.500886 2.129487 1.087380 2.181240 21 H 3.500885 4.003692 3.388744 2.181240 1.087380 22 H 1.109738 2.178102 3.318652 3.706958 3.226927 23 H 2.178104 1.109739 2.131790 3.226887 3.706891 16 17 18 19 20 16 H 0.000000 17 H 2.501447 0.000000 18 H 4.203533 2.273940 0.000000 19 H 5.018709 4.203468 2.501420 0.000000 20 H 4.301566 4.745310 4.117832 2.495570 0.000000 21 H 2.495569 4.117793 4.745394 4.301566 2.445969 22 H 2.501664 1.773456 2.884896 4.205480 4.767542 23 H 4.205414 2.884962 1.773459 2.501694 4.142412 21 22 23 21 H 0.000000 22 H 4.142446 0.000000 23 H 4.767463 2.276957 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): 1.7654860 0.8322802 0.8008696 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 365.9874057826 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= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 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) = -0.575796383155E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-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=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-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 -0.000569955 0.000000114 -0.000114486 2 6 -0.000348745 -0.000001086 0.000091483 3 6 -0.000348778 0.000001087 0.000091355 4 1 -0.000053841 0.000000018 -0.000007635 5 1 -0.000023383 0.000000926 0.000015160 6 1 -0.000023388 -0.000000930 0.000015135 7 1 -0.000045753 0.000000004 -0.000016338 8 8 -0.000690260 -0.000001698 -0.000092526 9 8 -0.000690172 0.000001880 -0.000092215 10 6 0.000439706 0.000005147 0.000029281 11 6 0.000224388 -0.000003232 -0.000107061 12 6 0.000224105 0.000003015 -0.000107137 13 6 0.000439654 -0.000005235 0.000029426 14 6 0.000608615 0.000003882 0.000138602 15 6 0.000608573 -0.000003829 0.000138498 16 1 0.000037682 0.000000648 0.000003400 17 1 0.000023573 0.000001574 -0.000024986 18 1 0.000023563 -0.000001639 -0.000025037 19 1 0.000037681 -0.000000656 0.000003425 20 1 0.000061794 -0.000001039 0.000022290 21 1 0.000061783 0.000001050 0.000022262 22 1 0.000001621 0.000000845 -0.000006440 23 1 0.000001539 -0.000000848 -0.000006457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690260 RMS 0.000204294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004179684 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.53326 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550890 0.000099 0.380510 2 6 0 -1.082322 -0.672281 -1.243748 3 6 0 -1.082268 0.672170 -1.243828 4 1 0 -2.274802 0.000150 1.442260 5 1 0 -0.584171 -1.449371 -1.781419 6 1 0 -0.584058 1.449156 -1.781593 7 1 0 -3.626285 0.000131 0.159245 8 8 0 -1.949886 1.166219 -0.253987 9 8 0 -1.949983 -1.166143 -0.253853 10 6 0 1.635718 -1.420522 0.358242 11 6 0 0.916696 -0.771056 1.502254 12 6 0 0.916860 0.771628 1.501921 13 6 0 1.635941 1.420445 0.357577 14 6 0 2.230844 0.730563 -0.627197 15 6 0 2.230740 -0.731194 -0.626848 16 1 0 1.634563 -2.509392 0.379098 17 1 0 -0.135197 -1.136285 1.493520 18 1 0 -0.134958 1.137072 1.493112 19 1 0 1.634945 2.509324 0.377917 20 1 0 2.743340 1.222426 -1.450512 21 1 0 2.743183 -1.223523 -1.449918 22 1 0 1.356526 -1.138057 2.452722 23 1 0 1.356843 1.138946 2.452196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290633 0.000000 3 C 2.290633 1.344451 0.000000 4 H 1.097058 3.014765 3.014766 0.000000 5 H 3.262343 1.068229 2.244558 3.918092 0.000000 6 H 3.262343 2.244557 1.068228 3.918094 2.898526 7 H 1.097922 2.981992 2.981992 1.863500 3.888662 8 O 1.457267 2.261057 1.405927 2.083877 3.322579 9 O 1.457267 1.405926 2.261056 2.083878 2.068603 10 C 4.421125 3.242526 3.785952 4.299485 3.083324 11 C 3.725204 3.397993 3.690491 3.283903 3.673584 12 C 3.725334 3.690569 3.397873 3.284121 4.238662 13 C 4.421250 3.785854 3.242387 4.299731 4.211893 14 C 4.941056 3.650367 3.370513 5.011687 3.742813 15 C 4.941007 3.370521 3.650496 5.011585 3.126106 16 H 4.880119 3.659244 4.487471 4.765632 3.273264 17 H 2.892358 2.933425 3.414751 2.423226 3.320366 18 H 2.892632 3.414917 2.933320 2.423657 4.196907 19 H 4.880311 4.487310 3.659022 4.766016 5.025781 20 H 5.733724 4.274149 3.870501 5.919784 4.280225 21 H 5.733666 3.870512 4.274366 5.919649 3.351445 22 H 4.566986 4.452956 4.784257 3.937397 4.668102 23 H 4.567191 4.784357 4.452835 3.937725 5.328266 6 7 8 9 10 6 H 0.000000 7 H 3.888660 0.000000 8 O 2.068603 2.083467 0.000000 9 O 3.322579 2.083467 2.332362 0.000000 10 C 4.212048 5.454038 4.463475 3.646453 0.000000 11 C 4.238544 4.799696 3.880040 3.384945 1.499187 12 C 3.673318 4.799808 3.384842 3.880270 2.574933 13 C 3.083061 5.454141 3.646477 4.463534 2.840967 14 C 3.126129 5.954661 4.219904 4.606105 2.439760 15 C 3.743053 5.954622 4.606174 4.219805 1.341502 16 H 5.026028 5.832886 5.172928 3.879937 1.089070 17 H 4.196707 3.906332 3.412976 2.519455 2.122684 18 H 3.320057 3.906559 2.519359 3.413357 3.311270 19 H 3.272830 5.833045 3.879981 5.172998 3.929896 20 H 3.351507 6.682623 4.843677 5.400420 3.388745 21 H 4.280625 6.682579 5.400557 4.843519 2.129491 22 H 5.328129 5.602135 4.854722 4.273095 2.131803 23 H 4.667793 5.602329 4.273012 4.855023 3.318629 11 12 13 14 15 11 C 0.000000 12 C 1.542684 0.000000 13 C 2.574932 1.499188 0.000000 14 C 2.918289 2.502276 1.341502 0.000000 15 C 2.502275 2.918290 2.439761 1.461757 0.000000 16 H 2.190576 3.541316 3.929896 3.444632 2.128225 17 H 1.113529 2.178767 3.311218 3.685202 3.202768 18 H 2.178764 1.113530 2.122692 3.202808 3.685265 19 H 3.541315 2.190576 1.089070 2.128225 3.444632 20 H 4.003677 3.500873 2.129491 1.087396 2.181241 21 H 3.500872 4.003678 3.388745 2.181241 1.087396 22 H 1.109743 2.178124 3.318680 3.707030 3.227002 23 H 2.178126 1.109743 2.131799 3.226967 3.706972 16 17 18 19 20 16 H 0.000000 17 H 2.501881 0.000000 18 H 4.203443 2.273357 0.000000 19 H 5.018716 4.203385 2.501858 0.000000 20 H 4.301549 4.745189 4.117864 2.495556 0.000000 21 H 2.495556 4.117829 4.745264 4.301549 2.445949 22 H 2.501556 1.773502 2.884717 4.205440 4.767638 23 H 4.205382 2.884774 1.773504 2.501581 4.142520 21 22 23 21 H 0.000000 22 H 4.142551 0.000000 23 H 4.767568 2.277004 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): 1.7691315 0.8252827 0.7936541 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 365.5703447824 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= 0.000318 0.000000 -0.000039 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) = -0.576997242720E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.000532588 0.000000110 -0.000110455 2 6 -0.000295722 -0.000001067 0.000114268 3 6 -0.000295753 0.000001062 0.000114144 4 1 -0.000053305 0.000000017 -0.000007582 5 1 -0.000019021 0.000001210 0.000017680 6 1 -0.000019025 -0.000001213 0.000017655 7 1 -0.000041216 0.000000004 -0.000018226 8 8 -0.000617906 -0.000002592 -0.000065454 9 8 -0.000617835 0.000002763 -0.000065158 10 6 0.000393200 0.000007164 0.000011274 11 6 0.000177303 -0.000003846 -0.000126243 12 6 0.000177061 0.000003639 -0.000126302 13 6 0.000393146 -0.000007247 0.000011415 14 6 0.000566549 0.000005209 0.000127951 15 6 0.000566518 -0.000005151 0.000127855 16 1 0.000033395 0.000000826 0.000001794 17 1 0.000020663 0.000001629 -0.000026565 18 1 0.000020660 -0.000001688 -0.000026607 19 1 0.000033393 -0.000000834 0.000001817 20 1 0.000057978 -0.000001304 0.000022479 21 1 0.000057971 0.000001316 0.000022453 22 1 -0.000002697 0.000001080 -0.000009087 23 1 -0.000002768 -0.000001087 -0.000009106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617906 RMS 0.000185198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005670690 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.79088 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564656 0.000102 0.377724 2 6 0 -1.089484 -0.672279 -1.240599 3 6 0 -1.089431 0.672168 -1.240682 4 1 0 -2.291660 0.000156 1.440275 5 1 0 -0.588920 -1.449353 -1.776093 6 1 0 -0.588809 1.449136 -1.776273 7 1 0 -3.639368 0.000132 0.153211 8 8 0 -1.961704 1.166219 -0.254970 9 8 0 -1.961800 -1.166140 -0.254830 10 6 0 1.645616 -1.420530 0.358405 11 6 0 0.920836 -0.771062 1.498766 12 6 0 0.920994 0.771627 1.498432 13 6 0 1.645838 1.420451 0.357743 14 6 0 2.245552 0.730564 -0.624092 15 6 0 2.245447 -0.731194 -0.623746 16 1 0 1.644644 -2.509396 0.379397 17 1 0 -0.131120 -1.136026 1.484845 18 1 0 -0.130889 1.136797 1.484425 19 1 0 1.645026 2.509326 0.378223 20 1 0 2.762148 1.222419 -1.444866 21 1 0 2.761988 -1.223512 -1.444277 22 1 0 1.355855 -1.138072 2.451448 23 1 0 1.356155 1.138962 2.450925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290677 0.000000 3 C 2.290677 1.344447 0.000000 4 H 1.097060 3.014047 3.014048 0.000000 5 H 3.262419 1.068252 2.244555 3.917323 0.000000 6 H 3.262419 2.244555 1.068251 3.917324 2.898490 7 H 1.097913 2.982743 2.982742 1.863559 3.889531 8 O 1.457286 2.261041 1.405907 2.083850 3.322585 9 O 1.457286 1.405906 2.261041 2.083851 2.068634 10 C 4.443530 3.255375 3.796966 4.323302 3.090318 11 C 3.741668 3.399304 3.691702 3.304289 3.669352 12 C 3.741790 3.691772 3.399184 3.304497 4.234986 13 C 4.443653 3.796868 3.255240 4.323541 4.217011 14 C 4.967425 3.670220 3.392006 5.037996 3.756778 15 C 4.967377 3.392012 3.670347 5.037896 3.142816 16 H 4.900591 3.670809 4.496907 4.787254 3.280036 17 H 2.904928 2.926016 3.408288 2.441481 3.307789 18 H 2.905182 3.408434 2.925901 2.441892 4.186758 19 H 4.900778 4.496748 3.670594 4.787629 5.030183 20 H 5.761140 4.297287 3.896040 5.946339 4.298574 21 H 5.761081 3.896047 4.297497 5.946206 3.374862 22 H 4.578884 4.452849 4.784164 3.952519 4.663813 23 H 4.579075 4.784255 4.452724 3.952828 5.324507 6 7 8 9 10 6 H 0.000000 7 H 3.889529 0.000000 8 O 2.068634 2.083489 0.000000 9 O 3.322584 2.083488 2.332359 0.000000 10 C 4.217166 5.476445 4.481101 3.668000 0.000000 11 C 4.234878 4.816713 3.890718 3.397172 1.499180 12 C 3.669090 4.816818 3.397068 3.890934 2.574935 13 C 3.090064 5.476545 3.668026 4.481155 2.840982 14 C 3.142844 5.980804 4.245828 4.629865 2.439760 15 C 3.757015 5.980765 4.629935 4.245728 1.341493 16 H 5.030428 5.854031 5.188286 3.900387 1.089068 17 H 4.186578 3.920703 3.417357 2.525622 2.122876 18 H 3.307476 3.920914 2.525519 3.417713 3.311166 19 H 3.279615 5.854187 3.900433 5.188352 3.929907 20 H 3.374928 6.710234 4.871734 5.425595 3.388748 21 H 4.298966 6.710189 5.425729 4.871575 2.129499 22 H 5.324377 5.615128 4.862166 4.281538 2.131801 23 H 4.663507 5.615307 4.281449 4.862451 3.318649 11 12 13 14 15 11 C 0.000000 12 C 1.542689 0.000000 13 C 2.574935 1.499180 0.000000 14 C 2.918266 2.502248 1.341493 0.000000 15 C 2.502248 2.918268 2.439760 1.461758 0.000000 16 H 2.190592 3.541330 3.929907 3.444622 2.128207 17 H 1.113554 2.178593 3.311119 3.685152 3.202830 18 H 2.178591 1.113555 2.122883 3.202865 3.685207 19 H 3.541330 2.190591 1.089068 2.128207 3.444622 20 H 4.003669 3.500866 2.129499 1.087411 2.181243 21 H 3.500865 4.003670 3.388748 2.181243 1.087411 22 H 1.109749 2.178140 3.318694 3.707062 3.227033 23 H 2.178142 1.109749 2.131797 3.227002 3.707010 16 17 18 19 20 16 H 0.000000 17 H 2.502298 0.000000 18 H 4.203371 2.272824 0.000000 19 H 5.018723 4.203320 2.502278 0.000000 20 H 4.301534 4.745152 4.117978 2.495545 0.000000 21 H 2.495544 4.117946 4.745219 4.301534 2.445932 22 H 2.501464 1.773533 2.884541 4.205401 4.767687 23 H 4.205350 2.884592 1.773535 2.501487 4.142579 21 22 23 21 H 0.000000 22 H 4.142606 0.000000 23 H 4.767625 2.277034 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): 1.7733434 0.8185835 0.7866271 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 365.1772149377 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= 0.000292 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000072 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) = -0.578093808047E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-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 -0.000495919 0.000000104 -0.000105544 2 6 -0.000251608 -0.000001042 0.000130956 3 6 -0.000251635 0.000001031 0.000130835 4 1 -0.000052140 0.000000017 -0.000007989 5 1 -0.000015571 0.000001499 0.000019561 6 1 -0.000015574 -0.000001502 0.000019536 7 1 -0.000036576 0.000000003 -0.000019198 8 8 -0.000554261 -0.000003544 -0.000043906 9 8 -0.000554204 0.000003707 -0.000043619 10 6 0.000352607 0.000009266 -0.000003176 11 6 0.000138092 -0.000004495 -0.000140787 12 6 0.000137887 0.000004296 -0.000140826 13 6 0.000352554 -0.000009344 -0.000003040 14 6 0.000527135 0.000006609 0.000119401 15 6 0.000527113 -0.000006547 0.000119313 16 1 0.000029684 0.000001019 0.000000529 17 1 0.000018499 0.000001703 -0.000027593 18 1 0.000018500 -0.000001756 -0.000027626 19 1 0.000029681 -0.000001026 0.000000552 20 1 0.000054169 -0.000001588 0.000022795 21 1 0.000054164 0.000001600 0.000022771 22 1 -0.000006268 0.000001319 -0.000011463 23 1 -0.000006330 -0.000001330 -0.000011483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554261 RMS 0.000168714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007502240 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 10.04852 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578624 0.000105 0.374858 2 6 0 -1.096098 -0.672277 -1.236794 3 6 0 -1.096046 0.672165 -1.236881 4 1 0 -2.309447 0.000162 1.438384 5 1 0 -0.592922 -1.449335 -1.769906 6 1 0 -0.592812 1.449116 -1.770094 7 1 0 -3.652489 0.000134 0.146361 8 8 0 -1.973292 1.166217 -0.255613 9 8 0 -1.973386 -1.166134 -0.255467 10 6 0 1.655282 -1.420538 0.358242 11 6 0 0.924299 -0.771067 1.494628 12 6 0 0.924453 0.771626 1.494293 13 6 0 1.655503 1.420456 0.357585 14 6 0 2.260508 0.730565 -0.620987 15 6 0 2.260402 -0.731194 -0.620644 16 1 0 1.654429 -2.509400 0.379340 17 1 0 -0.127681 -1.135792 1.475145 18 1 0 -0.127459 1.136547 1.474716 19 1 0 1.654811 2.509328 0.378172 20 1 0 2.781569 1.222414 -1.438958 21 1 0 2.781405 -1.223502 -1.438375 22 1 0 1.354136 -1.138079 2.449666 23 1 0 1.354420 1.138969 2.449145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290721 0.000000 3 C 2.290721 1.344443 0.000000 4 H 1.097062 3.013464 3.013465 0.000000 5 H 3.262499 1.068276 2.244552 3.916711 0.000000 6 H 3.262499 2.244552 1.068276 3.916712 2.898451 7 H 1.097905 2.983352 2.983351 1.863622 3.890243 8 O 1.457305 2.261028 1.405893 2.083821 3.322592 9 O 1.457305 1.405892 2.261027 2.083822 2.068673 10 C 4.465923 3.267129 3.807050 4.347892 3.095847 11 C 3.757534 3.398887 3.691322 3.324916 3.663221 12 C 3.757649 3.691384 3.398767 3.325114 4.229668 13 C 4.466041 3.806952 3.266999 4.348124 4.221059 14 C 4.994244 3.689714 3.413091 5.065469 3.770152 15 C 4.994196 3.413094 3.689839 5.065372 3.158796 16 H 4.921014 3.681346 4.505512 4.809551 3.285359 17 H 2.916850 2.916726 3.400224 2.460049 3.293192 18 H 2.917087 3.400352 2.916602 2.460439 4.175047 19 H 4.921197 4.505356 3.681138 4.809917 5.033643 20 H 5.789269 4.320535 3.921671 5.974231 4.316823 21 H 5.789209 3.921673 4.320739 5.974100 3.398088 22 H 4.589869 4.450911 4.782365 3.967382 4.657543 23 H 4.590046 4.782448 4.450785 3.967675 5.319009 6 7 8 9 10 6 H 0.000000 7 H 3.890241 0.000000 8 O 2.068673 2.083515 0.000000 9 O 3.322591 2.083515 2.332352 0.000000 10 C 4.221215 5.498694 4.498296 3.688983 0.000000 11 C 4.229568 4.833173 3.900314 3.408151 1.499173 12 C 3.662964 4.833271 3.408049 3.900519 2.574937 13 C 3.095603 5.498791 3.689011 4.498346 2.840994 14 C 3.158828 6.007153 4.271809 4.653701 2.439760 15 C 3.770387 6.007114 4.653771 4.271708 1.341486 16 H 5.033885 5.874982 5.203238 3.920253 1.089067 17 H 4.174886 3.934497 3.420679 2.530329 2.123090 18 H 3.292878 3.934691 2.530221 3.421012 3.311097 19 H 3.284952 5.875136 3.920301 5.203301 3.929916 20 H 3.398160 6.738271 4.900221 5.451184 3.388752 21 H 4.317206 6.738224 5.451315 4.900062 2.129509 22 H 5.318888 5.627347 4.868275 4.288466 2.131789 23 H 4.657240 5.627513 4.288372 4.868545 3.318655 11 12 13 14 15 11 C 0.000000 12 C 1.542693 0.000000 13 C 2.574937 1.499173 0.000000 14 C 2.918249 2.502227 1.341486 0.000000 15 C 2.502226 2.918251 2.439761 1.461759 0.000000 16 H 2.190607 3.541344 3.929916 3.444613 2.128189 17 H 1.113583 2.178438 3.311055 3.685173 3.202963 18 H 2.178436 1.113584 2.123096 3.202995 3.685223 19 H 3.541343 2.190606 1.089067 2.128189 3.444613 20 H 4.003666 3.500864 2.129510 1.087426 2.181246 21 H 3.500863 4.003667 3.388753 2.181246 1.087426 22 H 1.109755 2.178151 3.318694 3.707055 3.227024 23 H 2.178152 1.109756 2.131786 3.226996 3.707010 16 17 18 19 20 16 H 0.000000 17 H 2.502700 0.000000 18 H 4.203320 2.272339 0.000000 19 H 5.018728 4.203275 2.502682 0.000000 20 H 4.301521 4.745194 4.118168 2.495535 0.000000 21 H 2.495535 4.118140 4.745252 4.301521 2.445916 22 H 2.501389 1.773550 2.884368 4.205363 4.767692 23 H 4.205318 2.884413 1.773552 2.501409 4.142591 21 22 23 21 H 0.000000 22 H 4.142615 0.000000 23 H 4.767638 2.277049 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): 1.7780849 0.8121804 0.7797994 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 364.8077129060 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= 0.000268 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 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) = -0.579099790745E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.36D-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 -0.000460091 0.000000101 -0.000099994 2 6 -0.000215439 -0.000001013 0.000141945 3 6 -0.000215462 0.000000997 0.000141827 4 1 -0.000050447 0.000000015 -0.000008663 5 1 -0.000012922 0.000001771 0.000020808 6 1 -0.000012924 -0.000001774 0.000020784 7 1 -0.000031997 0.000000003 -0.000019439 8 8 -0.000498146 -0.000004476 -0.000027084 9 8 -0.000498097 0.000004628 -0.000026803 10 6 0.000317127 0.000011378 -0.000014478 11 6 0.000106097 -0.000005136 -0.000150934 12 6 0.000105932 0.000004946 -0.000150955 13 6 0.000317075 -0.000011450 -0.000014344 14 6 0.000489999 0.000008029 0.000112604 15 6 0.000489986 -0.000007962 0.000112524 16 1 0.000026454 0.000001215 -0.000000446 17 1 0.000016960 0.000001776 -0.000028062 18 1 0.000016964 -0.000001826 -0.000028088 19 1 0.000026450 -0.000001222 -0.000000425 20 1 0.000050367 -0.000001876 0.000023172 21 1 0.000050365 0.000001890 0.000023149 22 1 -0.000009099 0.000001553 -0.000013538 23 1 -0.000009151 -0.000001567 -0.000013557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498146 RMS 0.000154336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009615272 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.30617 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592700 0.000108 0.371943 2 6 0 -1.102227 -0.672275 -1.232426 3 6 0 -1.102175 0.672163 -1.232516 4 1 0 -2.327939 0.000168 1.436579 5 1 0 -0.596282 -1.449316 -1.762986 6 1 0 -0.596173 1.449093 -1.763182 7 1 0 -3.665573 0.000136 0.138863 8 8 0 -1.984638 1.166214 -0.255953 9 8 0 -1.984731 -1.166128 -0.255801 10 6 0 1.664712 -1.420544 0.357792 11 6 0 0.927140 -0.771072 1.489902 12 6 0 0.927288 0.771625 1.489567 13 6 0 1.664931 1.420460 0.357137 14 6 0 2.275653 0.730567 -0.617868 15 6 0 2.275547 -0.731193 -0.617527 16 1 0 1.663918 -2.509403 0.378963 17 1 0 -0.124822 -1.135582 1.464532 18 1 0 -0.124607 1.136322 1.464096 19 1 0 1.664298 2.509330 0.377803 20 1 0 2.801500 1.222409 -1.432793 21 1 0 2.801334 -1.223493 -1.432215 22 1 0 1.351463 -1.138079 2.447414 23 1 0 1.351734 1.138967 2.446896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290766 0.000000 3 C 2.290766 1.344438 0.000000 4 H 1.097064 3.012995 3.012996 0.000000 5 H 3.262582 1.068301 2.244549 3.916231 0.000000 6 H 3.262582 2.244549 1.068301 3.916232 2.898410 7 H 1.097899 2.983842 2.983842 1.863688 3.890821 8 O 1.457325 2.261016 1.405881 2.083791 3.322602 9 O 1.457325 1.405881 2.261015 2.083792 2.068718 10 C 4.488208 3.277902 3.816302 4.373038 3.100099 11 C 3.772774 3.396934 3.689527 3.345623 3.655422 12 C 3.772882 3.689583 3.396815 3.345812 4.222907 13 C 4.488322 3.816204 3.277777 4.373263 4.224171 14 C 5.021370 3.708870 3.433792 5.093848 3.783014 15 C 5.021323 3.433792 3.708993 5.093754 3.174142 16 H 4.941305 3.690958 4.513369 4.832331 3.289413 17 H 2.928133 2.905779 3.390756 2.478796 3.276825 18 H 2.928355 3.390869 2.905649 2.479168 4.161978 19 H 4.941484 4.513215 3.690757 4.832686 5.036276 20 H 5.817945 4.343853 3.947348 6.003192 4.334981 21 H 5.817886 3.947346 4.344050 6.003063 3.421140 22 H 4.599943 4.447335 4.779038 3.981883 4.649522 23 H 4.600108 4.779114 4.447207 3.982160 5.311976 6 7 8 9 10 6 H 0.000000 7 H 3.890819 0.000000 8 O 2.068719 2.083546 0.000000 9 O 3.322601 2.083545 2.332342 0.000000 10 C 4.224328 5.520706 4.515058 3.709401 0.000000 11 C 4.222816 4.849029 3.908905 3.417973 1.499167 12 C 3.655171 4.849121 3.417873 3.909099 2.574939 13 C 3.099865 5.520800 3.709430 4.515104 2.841004 14 C 3.174178 6.033601 4.297773 4.677544 2.439762 15 C 3.783246 6.033563 4.677614 4.297672 1.341481 16 H 5.036516 5.895669 5.217782 3.939537 1.089066 17 H 4.161833 3.947679 3.423047 2.533721 2.123325 18 H 3.276511 3.947860 2.533609 3.423358 3.311062 19 H 3.289020 5.895819 3.939587 5.217840 3.929924 20 H 3.421216 6.766616 4.929019 5.477082 3.388758 21 H 4.335356 6.766568 5.477209 4.928860 2.129522 22 H 5.311861 5.638759 4.873144 4.293991 2.131768 23 H 4.649224 5.638912 4.293893 4.873401 3.318646 11 12 13 14 15 11 C 0.000000 12 C 1.542697 0.000000 13 C 2.574938 1.499167 0.000000 14 C 2.918236 2.502210 1.341481 0.000000 15 C 2.502210 2.918238 2.439762 1.461760 0.000000 16 H 2.190621 3.541357 3.929924 3.444604 2.128171 17 H 1.113613 2.178302 3.311026 3.685266 3.203166 18 H 2.178300 1.113615 2.123332 3.203195 3.685310 19 H 3.541356 2.190621 1.089065 2.128171 3.444604 20 H 4.003667 3.500867 2.129522 1.087441 2.181249 21 H 3.500866 4.003668 3.388758 2.181250 1.087441 22 H 1.109763 2.178156 3.318681 3.707009 3.226973 23 H 2.178157 1.109763 2.131765 3.226949 3.706969 16 17 18 19 20 16 H 0.000000 17 H 2.503086 0.000000 18 H 4.203290 2.271904 0.000000 19 H 5.018733 4.203250 2.503071 0.000000 20 H 4.301509 4.745311 4.118432 2.495526 0.000000 21 H 2.495526 4.118406 4.745364 4.301509 2.445902 22 H 2.501329 1.773551 2.884198 4.205323 4.767654 23 H 4.205284 2.884238 1.773553 2.501347 4.142556 21 22 23 21 H 0.000000 22 H 4.142577 0.000000 23 H 4.767606 2.277046 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): 1.7833073 0.8060584 0.7731709 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 364.4604851224 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= 0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000089 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) = -0.580025740513E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-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=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-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 -0.000425172 0.000000096 -0.000093964 2 6 -0.000186240 -0.000000980 0.000147649 3 6 -0.000186259 0.000000959 0.000147533 4 1 -0.000048298 0.000000015 -0.000009423 5 1 -0.000010958 0.000002004 0.000021433 6 1 -0.000010959 -0.000002007 0.000021409 7 1 -0.000027628 0.000000003 -0.000019096 8 8 -0.000448502 -0.000005309 -0.000014310 9 8 -0.000448461 0.000005452 -0.000014033 10 6 0.000286042 0.000013417 -0.000022974 11 6 0.000080659 -0.000005736 -0.000156918 12 6 0.000080531 0.000005550 -0.000156921 13 6 0.000285989 -0.000013484 -0.000022844 14 6 0.000454729 0.000009417 0.000107180 15 6 0.000454726 -0.000009345 0.000107109 16 1 0.000023632 0.000001407 -0.000001175 17 1 0.000015922 0.000001838 -0.000027987 18 1 0.000015927 -0.000001881 -0.000028003 19 1 0.000023627 -0.000001413 -0.000001155 20 1 0.000046571 -0.000002157 0.000023537 21 1 0.000046570 0.000002171 0.000023515 22 1 -0.000011205 0.000001770 -0.000015273 23 1 -0.000011245 -0.000001787 -0.000015289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454729 RMS 0.000141595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011943488 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.56384 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606805 0.000112 0.369008 2 6 0 -1.107953 -0.672274 -1.227599 3 6 0 -1.107903 0.672160 -1.227694 4 1 0 -2.346927 0.000175 1.434850 5 1 0 -0.599130 -1.449296 -1.755480 6 1 0 -0.599022 1.449070 -1.755685 7 1 0 -3.678564 0.000137 0.130881 8 8 0 -1.995748 1.166211 -0.256033 9 8 0 -1.995840 -1.166120 -0.255874 10 6 0 1.673916 -1.420549 0.357095 11 6 0 0.929434 -0.771077 1.484666 12 6 0 0.929579 0.771623 1.484331 13 6 0 1.674133 1.420464 0.356445 14 6 0 2.290941 0.730569 -0.614716 15 6 0 2.290835 -0.731193 -0.614378 16 1 0 1.673123 -2.509406 0.378311 17 1 0 -0.122462 -1.135396 1.453142 18 1 0 -0.122252 1.136123 1.452701 19 1 0 1.673502 2.509331 0.377158 20 1 0 2.821846 1.222406 -1.426378 21 1 0 2.821679 -1.223484 -1.425804 22 1 0 1.347965 -1.138069 2.444740 23 1 0 1.348226 1.138955 2.444225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290811 0.000000 3 C 2.290811 1.344433 0.000000 4 H 1.097067 3.012620 3.012621 0.000000 5 H 3.262666 1.068327 2.244545 3.915861 0.000000 6 H 3.262666 2.244545 1.068327 3.915862 2.898365 7 H 1.097894 2.984233 2.984232 1.863757 3.891289 8 O 1.457345 2.261005 1.405873 2.083759 3.322612 9 O 1.457345 1.405872 2.261004 2.083760 2.068768 10 C 4.510320 3.287852 3.824853 4.398544 3.103311 11 C 3.787402 3.393684 3.686539 3.366282 3.646236 12 C 3.787504 3.686589 3.393568 3.366462 4.214950 13 C 4.510431 3.824755 3.287731 4.398762 4.226520 14 C 5.048683 3.727744 3.454170 5.122891 3.795479 15 C 5.048637 3.454168 3.727864 5.122799 3.188994 16 H 4.961407 3.699783 4.520588 4.855417 3.292420 17 H 2.938824 2.893450 3.380123 2.497620 3.258987 18 H 2.939033 3.380224 2.893317 2.497974 4.147798 19 H 4.961580 4.520436 3.699589 4.855762 5.038226 20 H 5.847022 4.367224 3.973055 6.032967 4.353088 21 H 5.846964 3.973051 4.367416 6.032841 3.444069 22 H 4.609157 4.442362 4.774409 3.995961 4.640031 23 H 4.609312 4.774480 4.442235 3.996225 5.303655 6 7 8 9 10 6 H 0.000000 7 H 3.891287 0.000000 8 O 2.068769 2.083579 0.000000 9 O 3.322612 2.083578 2.332331 0.000000 10 C 4.226677 5.542433 4.531410 3.729285 0.000000 11 C 4.214867 4.864273 3.916606 3.426772 1.499161 12 C 3.645992 4.864360 3.426675 3.916789 2.574940 13 C 3.103087 5.542524 3.729316 4.531451 2.841013 14 C 3.189034 6.060069 4.323671 4.701349 2.439763 15 C 3.795709 6.060031 4.701419 4.323571 1.341477 16 H 5.038463 5.916045 5.231937 3.958269 1.089064 17 H 4.147667 3.960262 3.424598 2.535986 2.123582 18 H 3.258678 3.960432 2.535875 3.424891 3.311063 19 H 3.292041 5.916191 3.958320 5.231992 3.929931 20 H 3.444149 6.795169 4.958031 5.503202 3.388765 21 H 4.353454 6.795122 5.503327 4.957874 2.129536 22 H 5.303547 5.649376 4.876915 4.298271 2.131736 23 H 4.639740 5.649520 4.298174 4.877159 3.318621 11 12 13 14 15 11 C 0.000000 12 C 1.542701 0.000000 13 C 2.574940 1.499161 0.000000 14 C 2.918227 2.502197 1.341477 0.000000 15 C 2.502197 2.918228 2.439763 1.461762 0.000000 16 H 2.190635 3.541369 3.929931 3.444596 2.128154 17 H 1.113645 2.178184 3.311030 3.685427 3.203438 18 H 2.178182 1.113646 2.123589 3.203465 3.685468 19 H 3.541368 2.190635 1.089064 2.128154 3.444596 20 H 4.003670 3.500872 2.129537 1.087455 2.181254 21 H 3.500872 4.003671 3.388766 2.181254 1.087455 22 H 1.109772 2.178155 3.318652 3.706924 3.226880 23 H 2.178156 1.109772 2.131734 3.226858 3.706888 16 17 18 19 20 16 H 0.000000 17 H 2.503456 0.000000 18 H 4.203281 2.271519 0.000000 19 H 5.018737 4.203244 2.503443 0.000000 20 H 4.301498 4.745504 4.118768 2.495518 0.000000 21 H 2.495518 4.118744 4.745552 4.301498 2.445890 22 H 2.501284 1.773536 2.884030 4.205282 4.767570 23 H 4.205247 2.884067 1.773537 2.501300 4.142473 21 22 23 21 H 0.000000 22 H 4.142492 0.000000 23 H 4.767526 2.277024 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): 1.7889522 0.8001899 0.7667311 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 364.1332077463 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= 0.000226 0.000000 -0.000138 Rot= 1.000000 0.000000 0.000095 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) = -0.580879405214E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=3.89D-04 Max=5.29D-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=4.20D-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 -0.000391177 0.000000091 -0.000087546 2 6 -0.000163045 -0.000000949 0.000148505 3 6 -0.000163063 0.000000922 0.000148391 4 1 -0.000045751 0.000000015 -0.000010118 5 1 -0.000009565 0.000002182 0.000021461 6 1 -0.000009566 -0.000002184 0.000021437 7 1 -0.000023584 0.000000002 -0.000018294 8 8 -0.000404384 -0.000005981 -0.000005003 9 8 -0.000404349 0.000006116 -0.000004727 10 6 0.000258715 0.000015308 -0.000028962 11 6 0.000061110 -0.000006258 -0.000158975 12 6 0.000061019 0.000006077 -0.000158958 13 6 0.000258661 -0.000015369 -0.000028839 14 6 0.000420917 0.000010716 0.000102754 15 6 0.000420924 -0.000010641 0.000102693 16 1 0.000021157 0.000001585 -0.000001692 17 1 0.000015268 0.000001876 -0.000027393 18 1 0.000015273 -0.000001912 -0.000027400 19 1 0.000021150 -0.000001590 -0.000001673 20 1 0.000042774 -0.000002415 0.000023819 21 1 0.000042776 0.000002431 0.000023801 22 1 -0.000012615 0.000001960 -0.000016635 23 1 -0.000012644 -0.000001980 -0.000016646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420924 RMS 0.000130082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014396809 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.82152 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620878 0.000115 0.366080 2 6 0 -1.113381 -0.672272 -1.222431 3 6 0 -1.113331 0.672157 -1.222530 4 1 0 -2.366220 0.000183 1.433183 5 1 0 -0.601619 -1.449274 -1.747546 6 1 0 -0.601513 1.449044 -1.747760 7 1 0 -3.691423 0.000139 0.122574 8 8 0 -2.006641 1.166206 -0.255901 9 8 0 -2.006732 -1.166112 -0.255734 10 6 0 1.682921 -1.420553 0.356201 11 6 0 0.931277 -0.771083 1.479003 12 6 0 0.931419 0.771622 1.478670 13 6 0 1.683136 1.420466 0.355555 14 6 0 2.306337 0.730571 -0.611512 15 6 0 2.306231 -0.731193 -0.611176 16 1 0 1.682072 -2.509410 0.377428 17 1 0 -0.120500 -1.135236 1.441121 18 1 0 -0.120294 1.135949 1.440679 19 1 0 1.682447 2.509332 0.376282 20 1 0 2.842522 1.222404 -1.419716 21 1 0 2.842355 -1.223476 -1.419147 22 1 0 1.343791 -1.138051 2.441699 23 1 0 1.344045 1.138932 2.441187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290855 0.000000 3 C 2.290856 1.344429 0.000000 4 H 1.097069 3.012323 3.012323 0.000000 5 H 3.262752 1.068353 2.244541 3.915581 0.000000 6 H 3.262752 2.244540 1.068353 3.915583 2.898319 7 H 1.097889 2.984539 2.984539 1.863829 3.891662 8 O 1.457366 2.260995 1.405866 2.083725 3.322624 9 O 1.457366 1.405866 2.260994 2.083726 2.068822 10 C 4.532227 3.297167 3.832865 4.424242 3.105752 11 C 3.801467 3.389416 3.682614 3.386803 3.635978 12 C 3.801564 3.682660 3.389303 3.386976 4.206073 13 C 4.532334 3.832767 3.297051 4.424452 4.228304 14 C 5.076091 3.746420 3.474317 5.152381 3.807690 15 C 5.076046 3.474314 3.746539 5.152292 3.203525 16 H 4.981287 3.707989 4.527307 4.878661 3.294638 17 H 2.949005 2.880046 3.368594 2.516445 3.240015 18 H 2.949204 3.368686 2.879915 2.516784 4.132775 19 H 4.981454 4.527157 3.707801 4.878994 5.039660 20 H 5.876376 4.390659 3.998803 6.063320 4.371207 21 H 5.876319 3.998797 4.390847 6.063199 3.466957 22 H 4.617599 4.436271 4.768740 4.009596 4.629390 23 H 4.617747 4.768805 4.436147 4.009849 5.294328 6 7 8 9 10 6 H 0.000000 7 H 3.891660 0.000000 8 O 2.068823 2.083614 0.000000 9 O 3.322623 2.083613 2.332319 0.000000 10 C 4.228461 5.563858 4.547401 3.748698 0.000000 11 C 4.205997 4.878938 3.923562 3.434713 1.499155 12 C 3.635743 4.879021 3.434622 3.923735 2.574941 13 C 3.105539 5.563946 3.748731 4.547438 2.841020 14 C 3.203568 6.086504 4.349484 4.725097 2.439765 15 C 3.807917 6.086468 4.725168 4.349384 1.341474 16 H 5.039895 5.936095 5.245747 3.976507 1.089063 17 H 4.132655 3.972296 3.425500 2.537349 2.123860 18 H 3.239714 3.972458 2.537243 3.425777 3.311100 19 H 3.294273 5.936236 3.976558 5.245796 3.929937 20 H 3.467038 6.823857 4.987184 5.529478 3.388773 21 H 4.371565 6.823811 5.529601 4.987030 2.129552 22 H 5.294227 5.659258 4.879758 4.301504 2.131694 23 H 4.629108 5.659395 4.301410 4.879992 3.318579 11 12 13 14 15 11 C 0.000000 12 C 1.542704 0.000000 13 C 2.574940 1.499155 0.000000 14 C 2.918220 2.502188 1.341474 0.000000 15 C 2.502187 2.918222 2.439765 1.461765 0.000000 16 H 2.190649 3.541381 3.929937 3.444588 2.128136 17 H 1.113677 2.178084 3.311068 3.685658 3.203779 18 H 2.178082 1.113678 2.123866 3.203804 3.685696 19 H 3.541380 2.190648 1.089063 2.128136 3.444588 20 H 4.003677 3.500880 2.129552 1.087469 2.181259 21 H 3.500880 4.003678 3.388773 2.181259 1.087469 22 H 1.109782 2.178147 3.318609 3.706797 3.226743 23 H 2.178148 1.109783 2.131691 3.226722 3.706763 16 17 18 19 20 16 H 0.000000 17 H 2.503809 0.000000 18 H 4.203292 2.271185 0.000000 19 H 5.018742 4.203258 2.503797 0.000000 20 H 4.301489 4.745773 4.119177 2.495509 0.000000 21 H 2.495509 4.119154 4.745818 4.301489 2.445880 22 H 2.501255 1.773503 2.883862 4.205240 4.767439 23 H 4.205206 2.883897 1.773504 2.501269 4.142340 21 22 23 21 H 0.000000 22 H 4.142358 0.000000 23 H 4.767398 2.276983 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): 1.7949542 0.7945378 0.7604604 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 363.8227454145 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= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 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) = -0.581666190358E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-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=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-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 -0.000358084 0.000000088 -0.000080806 2 6 -0.000144921 -0.000000916 0.000144999 3 6 -0.000144937 0.000000885 0.000144886 4 1 -0.000042852 0.000000014 -0.000010630 5 1 -0.000008633 0.000002292 0.000020928 6 1 -0.000008633 -0.000002294 0.000020904 7 1 -0.000019950 0.000000002 -0.000017128 8 8 -0.000364955 -0.000006448 0.000001346 9 8 -0.000364925 0.000006576 0.000001621 10 6 0.000234572 0.000016990 -0.000032720 11 6 0.000046773 -0.000006683 -0.000157368 12 6 0.000046717 0.000006502 -0.000157329 13 6 0.000234511 -0.000017046 -0.000032605 14 6 0.000388191 0.000011892 0.000098969 15 6 0.000388205 -0.000011815 0.000098915 16 1 0.000018976 0.000001743 -0.000002025 17 1 0.000014893 0.000001886 -0.000026324 18 1 0.000014895 -0.000001915 -0.000026322 19 1 0.000018969 -0.000001748 -0.000002008 20 1 0.000038976 -0.000002642 0.000023959 21 1 0.000038981 0.000002659 0.000023947 22 1 -0.000013377 0.000002116 -0.000017602 23 1 -0.000013392 -0.000002138 -0.000017606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388205 RMS 0.000119457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016971260 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.07922 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634874 0.000119 0.363179 2 6 0 -1.118625 -0.672271 -1.217042 3 6 0 -1.118576 0.672154 -1.217145 4 1 0 -2.385646 0.000190 1.431566 5 1 0 -0.603912 -1.449252 -1.739349 6 1 0 -0.603808 1.449018 -1.739573 7 1 0 -3.704130 0.000141 0.114095 8 8 0 -2.017352 1.166202 -0.255604 9 8 0 -2.017442 -1.166104 -0.255429 10 6 0 1.691764 -1.420557 0.355160 11 6 0 0.932776 -0.771088 1.473005 12 6 0 0.932917 0.771619 1.472673 13 6 0 1.691978 1.420468 0.354518 14 6 0 2.321817 0.730574 -0.608235 15 6 0 2.321713 -0.731194 -0.607901 16 1 0 1.690803 -2.509413 0.376364 17 1 0 -0.118826 -1.135100 1.428623 18 1 0 -0.118623 1.135801 1.428185 19 1 0 1.691174 2.509333 0.375225 20 1 0 2.863453 1.222404 -1.412817 21 1 0 2.863288 -1.223469 -1.412251 22 1 0 1.339105 -1.138023 2.438354 23 1 0 1.339357 1.138897 2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290899 0.000000 3 C 2.290899 1.344425 0.000000 4 H 1.097071 3.012087 3.012088 0.000000 5 H 3.262837 1.068380 2.244536 3.915375 0.000000 6 H 3.262837 2.244536 1.068379 3.915376 2.898270 7 H 1.097885 2.984778 2.984778 1.863902 3.891959 8 O 1.457386 2.260985 1.405861 2.083690 3.322637 9 O 1.457386 1.405860 2.260985 2.083691 2.068878 10 C 4.553920 3.306061 3.840520 4.449994 3.107720 11 C 3.815050 3.384430 3.678029 3.407127 3.624988 12 C 3.815144 3.678071 3.384322 3.407294 4.196570 13 C 4.554022 3.840422 3.305950 4.450195 4.229738 14 C 5.103528 3.765005 3.494351 5.182129 3.819811 15 C 5.103486 3.494345 3.765123 5.182043 3.217929 16 H 5.000940 3.715766 4.533679 4.901937 3.296346 17 H 2.958782 2.865895 3.356450 2.535225 3.220256 18 H 2.958975 3.356539 2.865771 2.535550 4.117193 19 H 5.001100 4.533529 3.715584 4.902256 5.040759 20 H 5.905908 4.414189 4.024626 6.094043 4.389419 21 H 5.905854 4.024619 4.414373 6.093927 3.489907 22 H 4.625390 4.429366 4.762312 4.022800 4.617942 23 H 4.625535 4.762374 4.429248 4.023046 5.284295 6 7 8 9 10 6 H 0.000000 7 H 3.891958 0.000000 8 O 2.068879 2.083650 0.000000 9 O 3.322636 2.083649 2.332306 0.000000 10 C 4.229896 5.584995 4.563102 3.767728 0.000000 11 C 4.196501 4.893090 3.929942 3.441992 1.499149 12 C 3.624764 4.893171 3.441907 3.930105 2.574941 13 C 3.107517 5.585079 3.767762 4.563133 2.841025 14 C 3.217976 6.112883 4.375216 4.748793 2.439767 15 C 3.820036 6.112848 4.748864 4.375117 1.341471 16 H 5.040992 5.955833 5.259272 3.994336 1.089062 17 H 4.117079 3.983863 3.425933 2.538058 2.124158 18 H 3.219969 3.984020 2.537960 3.426198 3.311171 19 H 3.295995 5.955967 3.994386 5.259315 3.929942 20 H 3.489989 6.852630 5.016429 5.555867 3.388782 21 H 4.389770 6.852586 5.555989 5.016279 2.129567 22 H 5.284200 5.668494 4.881872 4.303913 2.131641 23 H 4.617672 5.668628 4.303826 4.882096 3.318520 11 12 13 14 15 11 C 0.000000 12 C 1.542708 0.000000 13 C 2.574940 1.499149 0.000000 14 C 2.918216 2.502181 1.341471 0.000000 15 C 2.502180 2.918217 2.439768 1.461768 0.000000 16 H 2.190662 3.541392 3.929942 3.444580 2.128118 17 H 1.113707 2.178000 3.311139 3.685956 3.204186 18 H 2.177998 1.113708 2.124164 3.204211 3.685995 19 H 3.541391 2.190661 1.089062 2.128118 3.444580 20 H 4.003684 3.500890 2.129567 1.087482 2.181265 21 H 3.500889 4.003686 3.388782 2.181265 1.087482 22 H 1.109795 2.178133 3.318550 3.706627 3.226562 23 H 2.178134 1.109795 2.131638 3.226541 3.706594 16 17 18 19 20 16 H 0.000000 17 H 2.504145 0.000000 18 H 4.203324 2.270901 0.000000 19 H 5.018746 4.203290 2.504133 0.000000 20 H 4.301480 4.746114 4.119657 2.495499 0.000000 21 H 2.495499 4.119634 4.746159 4.301480 2.445873 22 H 2.501241 1.773451 2.883694 4.205195 4.767260 23 H 4.205162 2.883729 1.773452 2.501256 4.142155 21 22 23 21 H 0.000000 22 H 4.142173 0.000000 23 H 4.767220 2.276920 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): 1.8012426 0.7890572 0.7543327 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 363.5253540777 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= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 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) = -0.582389679481E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=7.22D-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 -0.000325862 0.000000085 -0.000073777 2 6 -0.000130965 -0.000000884 0.000137675 3 6 -0.000130981 0.000000850 0.000137563 4 1 -0.000039650 0.000000014 -0.000010880 5 1 -0.000008058 0.000002327 0.000019887 6 1 -0.000008057 -0.000002330 0.000019863 7 1 -0.000016774 0.000000000 -0.000015686 8 8 -0.000329460 -0.000006685 0.000005195 9 8 -0.000329431 0.000006809 0.000005468 10 6 0.000213089 0.000018412 -0.000034509 11 6 0.000036935 -0.000006993 -0.000152424 12 6 0.000036918 0.000006810 -0.000152361 13 6 0.000213023 -0.000018464 -0.000034406 14 6 0.000356242 0.000012906 0.000095497 15 6 0.000356272 -0.000012827 0.000095457 16 1 0.000017049 0.000001877 -0.000002196 17 1 0.000014708 0.000001868 -0.000024836 18 1 0.000014703 -0.000001890 -0.000024827 19 1 0.000017037 -0.000001881 -0.000002183 20 1 0.000035181 -0.000002830 0.000023911 21 1 0.000035186 0.000002849 0.000023903 22 1 -0.000013551 0.000002234 -0.000018170 23 1 -0.000013554 -0.000002257 -0.000018164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356272 RMS 0.000109454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019712965 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.33693 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648762 0.000123 0.360326 2 6 0 -1.123807 -0.672270 -1.211553 3 6 0 -1.123758 0.672152 -1.211661 4 1 0 -2.405049 0.000199 1.429987 5 1 0 -0.606180 -1.449230 -1.731059 6 1 0 -0.606076 1.448991 -1.731293 7 1 0 -3.716681 0.000143 0.105590 8 8 0 -2.027925 1.166197 -0.255195 9 8 0 -2.028013 -1.166096 -0.255011 10 6 0 1.700494 -1.420561 0.354025 11 6 0 0.934048 -0.771093 1.466762 12 6 0 0.934188 0.771617 1.466433 13 6 0 1.700705 1.420470 0.353386 14 6 0 2.337369 0.730578 -0.604866 15 6 0 2.337267 -0.731194 -0.604533 16 1 0 1.699366 -2.509416 0.375170 17 1 0 -0.117325 -1.134988 1.415800 18 1 0 -0.117123 1.135678 1.415369 19 1 0 1.699732 2.509335 0.374037 20 1 0 2.884575 1.222405 -1.405688 21 1 0 2.884414 -1.223463 -1.405125 22 1 0 1.334078 -1.137985 2.434772 23 1 0 1.334332 1.138850 2.434267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290940 0.000000 3 C 2.290940 1.344421 0.000000 4 H 1.097073 3.011898 3.011899 0.000000 5 H 3.262922 1.068406 2.244531 3.915225 0.000000 6 H 3.262922 2.244531 1.068406 3.915226 2.898221 7 H 1.097880 2.984963 2.984962 1.863976 3.892195 8 O 1.457407 2.260976 1.405855 2.083654 3.322649 9 O 1.457407 1.405854 2.260976 2.083655 2.068935 10 C 4.575414 3.314762 3.848015 4.475683 3.109524 11 C 3.828250 3.379038 3.673073 3.427216 3.613617 12 C 3.828343 3.673113 3.378938 3.427377 4.186747 13 C 4.575510 3.847916 3.314655 4.475874 4.231052 14 C 5.130952 3.783621 3.514401 5.211967 3.832017 15 C 5.130913 3.514395 3.783738 5.211887 3.232416 16 H 5.020381 3.723319 4.539872 4.925142 3.297838 17 H 2.968278 2.851333 3.343982 2.553924 3.200070 18 H 2.968467 3.344071 2.851221 2.554238 4.101334 19 H 5.020531 4.539722 3.723140 4.925446 5.041715 20 H 5.935537 4.437860 4.050575 6.124946 4.407819 21 H 5.935488 4.050569 4.438042 6.124836 3.513039 22 H 4.632670 4.421964 4.755420 4.035607 4.606041 23 H 4.632814 4.755481 4.421855 4.035848 5.273868 6 7 8 9 10 6 H 0.000000 7 H 3.892193 0.000000 8 O 2.068935 2.083686 0.000000 9 O 3.322648 2.083685 2.332293 0.000000 10 C 4.231211 5.605882 4.578600 3.786482 0.000000 11 C 4.186683 4.906819 3.935926 3.448816 1.499144 12 C 3.613406 4.906898 3.448740 3.936081 2.574941 13 C 3.109331 5.605961 3.786516 4.578625 2.841030 14 C 3.232465 6.139202 4.400889 4.772455 2.439770 15 C 3.832240 6.139170 4.772529 4.400792 1.341469 16 H 5.041948 5.975293 5.272589 4.011857 1.089061 17 H 4.101222 3.995064 3.426087 2.538367 2.124473 18 H 3.199801 3.995219 2.538283 3.426344 3.311275 19 H 3.297499 5.975420 4.011904 5.272625 3.929946 20 H 3.513119 6.881458 5.045736 5.582340 3.388791 21 H 4.408164 6.881419 5.582462 5.045591 2.129582 22 H 5.273779 5.677199 4.883466 4.305738 2.131576 23 H 4.605786 5.677334 4.305662 4.883683 3.318443 11 12 13 14 15 11 C 0.000000 12 C 1.542710 0.000000 13 C 2.574940 1.499144 0.000000 14 C 2.918213 2.502175 1.341469 0.000000 15 C 2.502175 2.918214 2.439770 1.461772 0.000000 16 H 2.190674 3.541403 3.929946 3.444572 2.128100 17 H 1.113733 2.177932 3.311242 3.686320 3.204656 18 H 2.177930 1.113734 2.124480 3.204682 3.686360 19 H 3.541402 2.190673 1.089061 2.128100 3.444572 20 H 4.003693 3.500900 2.129582 1.087495 2.181271 21 H 3.500899 4.003694 3.388791 2.181272 1.087495 22 H 1.109809 2.178112 3.318475 3.706416 3.226336 23 H 2.178113 1.109810 2.131573 3.226314 3.706380 16 17 18 19 20 16 H 0.000000 17 H 2.504462 0.000000 18 H 4.203375 2.270667 0.000000 19 H 5.018751 4.203339 2.504450 0.000000 20 H 4.301472 4.746526 4.120204 2.495488 0.000000 21 H 2.495488 4.120180 4.746573 4.301472 2.445868 22 H 2.501243 1.773382 2.883524 4.205149 4.767034 23 H 4.205113 2.883561 1.773382 2.501259 4.141919 21 22 23 21 H 0.000000 22 H 4.141938 0.000000 23 H 4.766991 2.276835 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): 1.8077424 0.7836997 0.7483179 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 363.2369042268 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= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 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) = -0.583052177550E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-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 -0.000294491 0.000000082 -0.000066499 2 6 -0.000120297 -0.000000851 0.000127149 3 6 -0.000120314 0.000000815 0.000127039 4 1 -0.000036200 0.000000014 -0.000010816 5 1 -0.000007743 0.000002289 0.000018406 6 1 -0.000007741 -0.000002290 0.000018382 7 1 -0.000014078 0.000000001 -0.000014045 8 8 -0.000297226 -0.000006687 0.000006992 9 8 -0.000297202 0.000006804 0.000007267 10 6 0.000193793 0.000019543 -0.000034596 11 6 0.000030848 -0.000007188 -0.000144538 12 6 0.000030859 0.000007001 -0.000144457 13 6 0.000193716 -0.000019588 -0.000034514 14 6 0.000324874 0.000013731 0.000092053 15 6 0.000324923 -0.000013653 0.000092028 16 1 0.000015329 0.000001983 -0.000002230 17 1 0.000014634 0.000001825 -0.000023009 18 1 0.000014620 -0.000001840 -0.000022989 19 1 0.000015320 -0.000001987 -0.000002217 20 1 0.000031401 -0.000002975 0.000023641 21 1 0.000031404 0.000002995 0.000023636 22 1 -0.000013221 0.000002310 -0.000018350 23 1 -0.000013209 -0.000002334 -0.000018334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324923 RMS 0.000099888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022487907 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.59464 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662519 0.000127 0.357544 2 6 0 -1.129050 -0.672269 -1.206086 3 6 0 -1.129002 0.672149 -1.206200 4 1 0 -2.424285 0.000208 1.428440 5 1 0 -0.608592 -1.449208 -1.722842 6 1 0 -0.608490 1.448963 -1.723088 7 1 0 -3.729081 0.000145 0.097203 8 8 0 -2.038408 1.166194 -0.254721 9 8 0 -2.038494 -1.166088 -0.254528 10 6 0 1.709165 -1.420564 0.352848 11 6 0 0.935207 -0.771099 1.460367 12 6 0 0.935349 0.771614 1.460043 13 6 0 1.709371 1.420471 0.352213 14 6 0 2.352984 0.730581 -0.601384 15 6 0 2.352885 -0.731194 -0.601053 16 1 0 1.707819 -2.509420 0.373899 17 1 0 -0.115882 -1.134899 1.402798 18 1 0 -0.115678 1.135579 1.402381 19 1 0 1.708177 2.509336 0.372772 20 1 0 2.905831 1.222408 -1.398340 21 1 0 2.905675 -1.223458 -1.397779 22 1 0 1.328875 -1.137939 2.431020 23 1 0 1.329138 1.138791 2.430520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290979 0.000000 3 C 2.290979 1.344419 0.000000 4 H 1.097075 3.011742 3.011742 0.000000 5 H 3.263004 1.068432 2.244527 3.915115 0.000000 6 H 3.263004 2.244527 1.068431 3.915116 2.898170 7 H 1.097876 2.985107 2.985106 1.864051 3.892382 8 O 1.457428 2.260967 1.405848 2.083617 3.322661 9 O 1.457428 1.405848 2.260967 2.083618 2.068991 10 C 4.596739 3.323505 3.855550 4.501211 3.111480 11 C 3.841177 3.373559 3.668038 3.447045 3.602217 12 C 3.841269 3.668077 3.373468 3.447202 4.176908 13 C 4.596828 3.855450 3.323401 4.501391 4.232477 14 C 5.158331 3.802396 3.534607 5.241749 3.844487 15 C 5.158296 3.534601 3.802514 5.241674 3.247199 16 H 5.039638 3.730858 4.546059 4.948189 3.299415 17 H 2.977617 2.836691 3.331472 2.572518 3.179808 18 H 2.977807 3.331567 2.836597 2.572822 4.085475 19 H 5.039777 4.545907 3.730683 4.948475 5.042726 20 H 5.965201 4.461729 4.076711 6.155859 4.426511 21 H 5.965157 4.076710 4.461910 6.155757 3.536482 22 H 4.639583 4.414384 4.748363 4.048056 4.594044 23 H 4.639732 4.748424 4.414288 4.048298 5.263360 6 7 8 9 10 6 H 0.000000 7 H 3.892380 0.000000 8 O 2.068991 2.083722 0.000000 9 O 3.322660 2.083721 2.332281 0.000000 10 C 4.232637 5.626569 4.593991 3.805077 0.000000 11 C 4.176849 4.920225 3.941702 3.455399 1.499138 12 C 3.602023 4.920305 3.455335 3.941850 2.574940 13 C 3.111297 5.626643 3.805111 4.594009 2.841035 14 C 3.247249 6.165475 4.426540 4.796118 2.439772 15 C 3.844709 6.165446 4.796194 4.426446 1.341467 16 H 5.042959 5.994527 5.285784 4.029185 1.089060 17 H 4.085360 4.006009 3.426150 2.538532 2.124805 18 H 3.179565 4.006167 2.538467 3.426403 3.311411 19 H 3.299086 5.994644 4.029228 5.285811 3.929951 20 H 3.536558 6.910328 5.075088 5.608883 3.388800 21 H 4.426851 6.910293 5.609007 5.074951 2.129596 22 H 5.263275 5.685495 4.884755 4.307220 2.131501 23 H 4.593808 5.685636 4.307161 4.884966 3.318349 11 12 13 14 15 11 C 0.000000 12 C 1.542713 0.000000 13 C 2.574939 1.499138 0.000000 14 C 2.918211 2.502171 1.341467 0.000000 15 C 2.502170 2.918212 2.439772 1.461776 0.000000 16 H 2.190685 3.541413 3.929951 3.444564 2.128081 17 H 1.113756 2.177878 3.311373 3.686741 3.205184 18 H 2.177876 1.113756 2.124811 3.205214 3.686787 19 H 3.541412 2.190685 1.089060 2.128081 3.444564 20 H 4.003703 3.500910 2.129596 1.087507 2.181279 21 H 3.500910 4.003704 3.388801 2.181279 1.087507 22 H 1.109826 2.178085 3.318385 3.706163 3.226067 23 H 2.178086 1.109826 2.131498 3.226041 3.706122 16 17 18 19 20 16 H 0.000000 17 H 2.504761 0.000000 18 H 4.203444 2.270478 0.000000 19 H 5.018756 4.203403 2.504746 0.000000 20 H 4.301465 4.747001 4.120813 2.495476 0.000000 21 H 2.495476 4.120786 4.747054 4.301465 2.445865 22 H 2.501261 1.773294 2.883352 4.205101 4.766763 23 H 4.205060 2.883394 1.773295 2.501278 4.141633 21 22 23 21 H 0.000000 22 H 4.141656 0.000000 23 H 4.766714 2.276730 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): 1.8143753 0.7784156 0.7423847 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 362.9531187501 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= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 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) = -0.583655239590E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 -0.000263993 0.000000078 -0.000059022 2 6 -0.000112058 -0.000000804 0.000114109 3 6 -0.000112072 0.000000772 0.000114005 4 1 -0.000032568 0.000000013 -0.000010417 5 1 -0.000007591 0.000002173 0.000016571 6 1 -0.000007590 -0.000002175 0.000016547 7 1 -0.000011854 0.000000001 -0.000012272 8 8 -0.000267666 -0.000006457 0.000007207 9 8 -0.000267643 0.000006571 0.000007477 10 6 0.000176247 0.000020351 -0.000033270 11 6 0.000027699 -0.000007269 -0.000134227 12 6 0.000027733 0.000007075 -0.000134125 13 6 0.000176163 -0.000020394 -0.000033206 14 6 0.000294004 0.000014327 0.000088406 15 6 0.000294062 -0.000014252 0.000088391 16 1 0.000013792 0.000002057 -0.000002145 17 1 0.000014602 0.000001766 -0.000020928 18 1 0.000014578 -0.000001772 -0.000020902 19 1 0.000013776 -0.000002060 -0.000002138 20 1 0.000027656 -0.000003072 0.000023128 21 1 0.000027667 0.000003096 0.000023133 22 1 -0.000012483 0.000002347 -0.000018176 23 1 -0.000012458 -0.000002370 -0.000018146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294062 RMS 0.000090646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025295372 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.85236 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676125 0.000131 0.354856 2 6 0 -1.134477 -0.672270 -1.200761 3 6 0 -1.134429 0.672148 -1.200881 4 1 0 -2.443216 0.000217 1.426924 5 1 0 -0.611316 -1.449186 -1.714867 6 1 0 -0.611215 1.448935 -1.715125 7 1 0 -3.741339 0.000147 0.089076 8 8 0 -2.048848 1.166191 -0.254231 9 8 0 -2.048933 -1.166080 -0.254027 10 6 0 1.717830 -1.420567 0.351681 11 6 0 0.936366 -0.771104 1.453910 12 6 0 0.936510 0.771611 1.453592 13 6 0 1.718031 1.420472 0.351049 14 6 0 2.368658 0.730585 -0.597775 15 6 0 2.368562 -0.731195 -0.597445 16 1 0 1.716223 -2.509424 0.372605 17 1 0 -0.114385 -1.134830 1.389752 18 1 0 -0.114179 1.135502 1.389355 19 1 0 1.716569 2.509338 0.371483 20 1 0 2.927167 1.222412 -1.390788 21 1 0 2.927021 -1.223453 -1.390226 22 1 0 1.323656 -1.137884 2.427170 23 1 0 1.323932 1.138721 2.426675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291014 0.000000 3 C 2.291014 1.344417 0.000000 4 H 1.097077 3.011605 3.011606 0.000000 5 H 3.263083 1.068457 2.244523 3.915032 0.000000 6 H 3.263082 2.244523 1.068456 3.915033 2.898121 7 H 1.097870 2.985223 2.985222 1.864125 3.892534 8 O 1.457449 2.260958 1.405840 2.083579 3.322672 9 O 1.457449 1.405839 2.260957 2.083580 2.069044 10 C 4.617926 3.332519 3.863326 4.526486 3.113898 11 C 3.853936 3.368299 3.663207 3.466589 3.591136 12 C 3.854029 3.663246 3.368220 3.466743 4.167353 13 C 4.618007 3.863222 3.332417 4.526655 4.234241 14 C 5.185644 3.821459 3.555105 5.271335 3.857400 15 C 5.185613 3.555101 3.821577 5.271266 3.262486 16 H 5.058746 3.738597 4.552414 4.970998 3.301376 17 H 2.986915 2.822288 3.319192 2.590977 3.159813 18 H 2.987109 3.319299 2.822220 2.591273 4.069883 19 H 5.058869 4.552257 3.738421 4.971263 5.043988 20 H 5.994842 4.485853 4.103099 6.186621 4.445596 21 H 5.994807 4.103104 4.486037 6.186529 3.560361 22 H 4.646269 4.406937 4.741429 4.060183 4.582302 23 H 4.646426 4.741493 4.406857 4.060430 5.253077 6 7 8 9 10 6 H 0.000000 7 H 3.892532 0.000000 8 O 2.069045 2.083757 0.000000 9 O 3.322671 2.083757 2.332270 0.000000 10 C 4.234405 5.647116 4.609372 3.823631 0.000000 11 C 4.167298 4.933410 3.947450 3.461946 1.499132 12 C 3.590960 4.933491 3.461895 3.947592 2.574939 13 C 3.113724 5.647183 3.823663 4.609380 2.841039 14 C 3.262536 6.191717 4.452205 4.819815 2.439774 15 C 3.857622 6.191693 4.819894 4.452115 1.341464 16 H 5.044224 6.013595 5.298946 4.046436 1.089059 17 H 4.069760 4.016805 3.426298 2.538792 2.125147 18 H 3.159601 4.016970 2.538751 3.426552 3.311573 19 H 3.301056 6.013698 4.046471 5.298959 3.929955 20 H 3.560430 6.939230 5.104474 5.635485 3.388810 21 H 4.445934 6.939204 5.635615 5.104347 2.129609 22 H 5.252996 5.693502 4.885944 4.308593 2.131417 23 H 4.582089 5.693654 4.308556 4.886153 3.318239 11 12 13 14 15 11 C 0.000000 12 C 1.542715 0.000000 13 C 2.574938 1.499132 0.000000 14 C 2.918209 2.502166 1.341464 0.000000 15 C 2.502166 2.918210 2.439775 1.461780 0.000000 16 H 2.190696 3.541422 3.929955 3.444556 2.128061 17 H 1.113774 2.177836 3.311528 3.687213 3.205761 18 H 2.177834 1.113774 2.125154 3.205795 3.687267 19 H 3.541422 2.190696 1.089059 2.128061 3.444556 20 H 4.003711 3.500919 2.129609 1.087518 2.181287 21 H 3.500919 4.003712 3.388810 2.181287 1.087518 22 H 1.109845 2.178051 3.318282 3.705874 3.225759 23 H 2.178052 1.109845 2.131413 3.225729 3.705825 16 17 18 19 20 16 H 0.000000 17 H 2.505040 0.000000 18 H 4.203527 2.270332 0.000000 19 H 5.018762 4.203478 2.505021 0.000000 20 H 4.301458 4.747530 4.121473 2.495461 0.000000 21 H 2.495461 4.121442 4.747593 4.301458 2.445865 22 H 2.501293 1.773191 2.883178 4.205052 4.766451 23 H 4.205003 2.883227 1.773191 2.501314 4.141304 21 22 23 21 H 0.000000 22 H 4.141330 0.000000 23 H 4.766392 2.276605 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): 1.8210610 0.7731583 0.7365041 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 362.6698356515 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= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 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) = -0.584200148270E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-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=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-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 -0.000234445 0.000000078 -0.000051395 2 6 -0.000105423 -0.000000767 0.000099371 3 6 -0.000105437 0.000000739 0.000099270 4 1 -0.000028826 0.000000012 -0.000009685 5 1 -0.000007519 0.000001996 0.000014473 6 1 -0.000007517 -0.000001997 0.000014451 7 1 -0.000010090 0.000000001 -0.000010450 8 8 -0.000240230 -0.000006011 0.000006284 9 8 -0.000240211 0.000006118 0.000006544 10 6 0.000160046 0.000020835 -0.000030836 11 6 0.000026625 -0.000007252 -0.000122112 12 6 0.000026684 0.000007049 -0.000121993 13 6 0.000159945 -0.000020874 -0.000030800 14 6 0.000263665 0.000014704 0.000084383 15 6 0.000263749 -0.000014634 0.000084389 16 1 0.000012396 0.000002103 -0.000001970 17 1 0.000014560 0.000001697 -0.000018695 18 1 0.000014521 -0.000001697 -0.000018666 19 1 0.000012379 -0.000002106 -0.000001968 20 1 0.000023993 -0.000003121 0.000022373 21 1 0.000024001 0.000003148 0.000022387 22 1 -0.000011452 0.000002346 -0.000017701 23 1 -0.000011415 -0.000002368 -0.000017655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263749 RMS 0.000081682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028157780 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.11007 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689558 0.000136 0.352289 2 6 0 -1.140199 -0.672271 -1.195694 3 6 0 -1.140152 0.672147 -1.195819 4 1 0 -2.461704 0.000227 1.425445 5 1 0 -0.614508 -1.449164 -1.707295 6 1 0 -0.614408 1.448908 -1.707566 7 1 0 -3.753466 0.000149 0.081350 8 8 0 -2.059288 1.166188 -0.253764 9 8 0 -2.059372 -1.166073 -0.253550 10 6 0 1.726542 -1.420570 0.350573 11 6 0 0.937625 -0.771110 1.447473 12 6 0 0.937772 0.771606 1.447162 13 6 0 1.726735 1.420472 0.349944 14 6 0 2.384383 0.730590 -0.594026 15 6 0 2.384293 -0.731196 -0.593695 16 1 0 1.724637 -2.509428 0.371341 17 1 0 -0.112740 -1.134778 1.376781 18 1 0 -0.112530 1.135443 1.376409 19 1 0 1.724967 2.509340 0.370221 20 1 0 2.948536 1.222417 -1.383048 21 1 0 2.948402 -1.223450 -1.382483 22 1 0 1.318555 -1.137823 2.423288 23 1 0 1.318851 1.138641 2.422799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291046 0.000000 3 C 2.291046 1.344417 0.000000 4 H 1.097078 3.011477 3.011477 0.000000 5 H 3.263157 1.068481 2.244520 3.914962 0.000000 6 H 3.263156 2.244520 1.068481 3.914963 2.898073 7 H 1.097865 2.985322 2.985322 1.864199 3.892662 8 O 1.457469 2.260948 1.405829 2.083541 3.322682 9 O 1.457470 1.405829 2.260948 2.083542 2.069094 10 C 4.639003 3.342020 3.871528 4.551419 3.117074 11 C 3.866614 3.363547 3.658844 3.485812 3.580703 12 C 3.866709 3.658884 3.363482 3.485963 4.158365 13 C 4.639074 3.871418 3.341918 4.551574 4.236563 14 C 5.212864 3.840925 3.576020 5.300590 3.870923 15 C 5.212840 3.576020 3.841046 5.300528 3.278474 16 H 5.077735 3.746736 4.559103 4.993491 3.304010 17 H 2.996265 2.808418 3.307389 2.609260 3.140404 18 H 2.996468 3.307514 2.808382 2.609548 4.054801 19 H 5.077840 4.558937 3.746554 4.993732 5.045688 20 H 6.024406 4.510288 4.129797 6.217080 4.465172 21 H 6.024383 4.129812 4.510477 6.217000 3.584798 22 H 4.652844 4.399914 4.734888 4.072003 4.571147 23 H 4.653015 4.734957 4.399853 4.072260 5.243309 6 7 8 9 10 6 H 0.000000 7 H 3.892660 0.000000 8 O 2.069094 2.083791 0.000000 9 O 3.322681 2.083791 2.332261 0.000000 10 C 4.236731 5.667575 4.624830 3.842249 0.000000 11 C 4.158312 4.946459 3.953330 3.468640 1.499125 12 C 3.580546 4.946545 3.468604 3.953466 2.574937 13 C 3.116907 5.667633 3.842277 4.624827 2.841043 14 C 3.278521 6.217947 4.477917 4.843574 2.439777 15 C 3.871146 6.217928 4.843659 4.477832 1.341461 16 H 5.045930 6.032552 5.312156 4.063719 1.089058 17 H 4.054665 4.027541 3.426685 2.539357 2.125497 18 H 3.140231 4.027715 2.539346 3.426943 3.311756 19 H 3.303693 6.032637 4.063742 5.312153 3.929959 20 H 3.584854 6.968158 5.133882 5.662137 3.388819 21 H 4.465511 6.968144 5.662273 5.133769 2.129621 22 H 5.243232 5.701320 4.887218 4.310064 2.131325 23 H 4.570960 5.701487 4.310055 4.887427 3.318115 11 12 13 14 15 11 C 0.000000 12 C 1.542717 0.000000 13 C 2.574937 1.499125 0.000000 14 C 2.918206 2.502162 1.341461 0.000000 15 C 2.502161 2.918207 2.439777 1.461785 0.000000 16 H 2.190707 3.541431 3.929959 3.444548 2.128040 17 H 1.113786 2.177805 3.311702 3.687723 3.206374 18 H 2.177802 1.113785 2.125504 3.206415 3.687788 19 H 3.541431 2.190707 1.089058 2.128040 3.444549 20 H 4.003719 3.500927 2.129621 1.087529 2.181296 21 H 3.500927 4.003720 3.388820 2.181296 1.087529 22 H 1.109866 2.178012 3.318168 3.705555 3.225420 23 H 2.178014 1.109866 2.131320 3.225383 3.705495 16 17 18 19 20 16 H 0.000000 17 H 2.505300 0.000000 18 H 4.203621 2.270222 0.000000 19 H 5.018768 4.203561 2.505275 0.000000 20 H 4.301451 4.748099 4.122171 2.495444 0.000000 21 H 2.495444 4.122135 4.748175 4.301451 2.445867 22 H 2.501338 1.773074 2.883001 4.205003 4.766106 23 H 4.204943 2.883061 1.773075 2.501364 4.140937 21 22 23 21 H 0.000000 22 H 4.140970 0.000000 23 H 4.766034 2.276463 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): 1.8277192 0.7678875 0.7306517 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 362.3833005225 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 -0.000179 Rot= 1.000000 0.000000 0.000100 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) = -0.584688300060E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=2.28D-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 -0.000205973 0.000000073 -0.000043721 2 6 -0.000099609 -0.000000728 0.000083759 3 6 -0.000099618 0.000000707 0.000083668 4 1 -0.000025066 0.000000012 -0.000008654 5 1 -0.000007444 0.000001762 0.000012227 6 1 -0.000007442 -0.000001762 0.000012206 7 1 -0.000008737 0.000000000 -0.000008646 8 8 -0.000214485 -0.000005376 0.000004714 9 8 -0.000214468 0.000005485 0.000004959 10 6 0.000144834 0.000021001 -0.000027639 11 6 0.000026763 -0.000007153 -0.000108906 12 6 0.000026830 0.000006941 -0.000108777 13 6 0.000144724 -0.000021042 -0.000027637 14 6 0.000234024 0.000014849 0.000079896 15 6 0.000234129 -0.000014781 0.000079914 16 1 0.000011115 0.000002118 -0.000001727 17 1 0.000014462 0.000001627 -0.000016419 18 1 0.000014408 -0.000001622 -0.000016386 19 1 0.000011094 -0.000002121 -0.000001731 20 1 0.000020454 -0.000003126 0.000021401 21 1 0.000020461 0.000003155 0.000021423 22 1 -0.000010251 0.000002316 -0.000016994 23 1 -0.000010206 -0.000002335 -0.000016933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234129 RMS 0.000073002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031128271 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.36778 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702788 0.000141 0.349877 2 6 0 -1.146314 -0.672272 -1.190989 3 6 0 -1.146268 0.672147 -1.191120 4 1 0 -2.479613 0.000238 1.424018 5 1 0 -0.618305 -1.449145 -1.700279 6 1 0 -0.618207 1.448883 -1.700563 7 1 0 -3.765463 0.000152 0.074165 8 8 0 -2.069758 1.166188 -0.253353 9 8 0 -2.069840 -1.166066 -0.253128 10 6 0 1.735341 -1.420574 0.349569 11 6 0 0.939060 -0.771116 1.441127 12 6 0 0.939213 0.771602 1.440824 13 6 0 1.735524 1.420473 0.348940 14 6 0 2.400152 0.730594 -0.590126 15 6 0 2.400069 -0.731196 -0.589794 16 1 0 1.733111 -2.509433 0.370156 17 1 0 -0.110872 -1.134742 1.363978 18 1 0 -0.110656 1.135400 1.363638 19 1 0 1.733421 2.509342 0.369035 20 1 0 2.969892 1.222424 -1.375136 21 1 0 2.969775 -1.223447 -1.374566 22 1 0 1.313679 -1.137756 2.419435 23 1 0 1.314001 1.138553 2.418951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291074 0.000000 3 C 2.291074 1.344419 0.000000 4 H 1.097080 3.011347 3.011347 0.000000 5 H 3.263225 1.068504 2.244519 3.914895 0.000000 6 H 3.263225 2.244518 1.068504 3.914896 2.898028 7 H 1.097859 2.985416 2.985415 1.864272 3.892777 8 O 1.457490 2.260938 1.405815 2.083505 3.322690 9 O 1.457490 1.405815 2.260938 2.083506 2.069138 10 C 4.659981 3.352195 3.880318 4.575913 3.121273 11 C 3.879268 3.359552 3.655177 3.504655 3.571210 12 C 3.879366 3.655220 3.359501 3.504804 4.150193 13 C 4.660039 3.880201 3.352090 4.576051 4.239637 14 C 5.239958 3.860892 3.597457 5.329380 3.885201 15 C 5.239942 3.597464 3.861020 5.329328 3.295332 16 H 5.096624 3.755453 4.566274 5.015588 3.307578 17 H 3.005726 2.795331 3.296273 2.627303 3.121860 18 H 3.005939 3.296419 2.795332 2.627583 4.040441 19 H 5.096705 4.566094 3.755259 5.015799 5.047998 20 H 6.053837 4.535078 4.156854 6.247087 4.485327 21 H 6.053829 4.156884 4.535277 6.247023 3.609896 22 H 4.659387 4.393564 4.728974 4.083497 4.560874 23 H 4.659575 4.729049 4.393526 4.083768 5.234314 6 7 8 9 10 6 H 0.000000 7 H 3.892775 0.000000 8 O 2.069138 2.083824 0.000000 9 O 3.322690 2.083824 2.332254 0.000000 10 C 4.239813 5.687983 4.640434 3.861013 0.000000 11 C 4.150144 4.959433 3.959469 3.475624 1.499119 12 C 3.571075 4.959522 3.475606 3.959599 2.574935 13 C 3.121109 5.688029 3.861035 4.640417 2.841047 14 C 3.295375 6.244167 4.503693 4.867413 2.439779 15 C 3.885427 6.244157 4.867506 4.503615 1.341457 16 H 5.048251 6.051442 5.325483 4.081122 1.089056 17 H 4.040287 4.038271 3.427429 2.540388 2.125847 18 H 3.121731 4.038457 2.540411 3.427693 3.311954 19 H 3.307259 6.051504 4.081127 5.325458 3.929964 20 H 3.609936 6.997101 5.163296 5.688821 3.388829 21 H 4.485670 6.997102 5.688968 5.163200 2.129630 22 H 5.234240 5.709011 4.888721 4.311797 2.131228 23 H 4.560716 5.709197 4.311821 4.888932 3.317982 11 12 13 14 15 11 C 0.000000 12 C 1.542718 0.000000 13 C 2.574935 1.499119 0.000000 14 C 2.918203 2.502156 1.341457 0.000000 15 C 2.502155 2.918204 2.439780 1.461791 0.000000 16 H 2.190717 3.541440 3.929964 3.444541 2.128018 17 H 1.113792 2.177780 3.311888 3.688257 3.207008 18 H 2.177777 1.113791 2.125855 3.207057 3.688336 19 H 3.541440 2.190717 1.089056 2.128018 3.444541 20 H 4.003725 3.500933 2.129631 1.087539 2.181305 21 H 3.500932 4.003726 3.388829 2.181306 1.087539 22 H 1.109888 2.177969 3.318047 3.705214 3.225057 23 H 2.177971 1.109889 2.131222 3.225012 3.705139 16 17 18 19 20 16 H 0.000000 17 H 2.505540 0.000000 18 H 4.203723 2.270141 0.000000 19 H 5.018775 4.203649 2.505508 0.000000 20 H 4.301445 4.748692 4.122891 2.495426 0.000000 21 H 2.495426 4.122848 4.748786 4.301445 2.445871 22 H 2.501393 1.772948 2.882824 4.204955 4.765738 23 H 4.204880 2.882898 1.772948 2.501426 4.140545 21 22 23 21 H 0.000000 22 H 4.140584 0.000000 23 H 4.765648 2.276309 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): 1.8342742 0.7625729 0.7248111 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 362.0904848739 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 -0.000174 Rot= 1.000000 0.000000 0.000096 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) = -0.585121463169E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-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=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-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 -0.000178748 0.000000068 -0.000036129 2 6 -0.000093934 -0.000000680 0.000068129 3 6 -0.000093940 0.000000669 0.000068053 4 1 -0.000021378 0.000000011 -0.000007385 5 1 -0.000007298 0.000001486 0.000009946 6 1 -0.000007295 -0.000001485 0.000009929 7 1 -0.000007728 0.000000002 -0.000006924 8 8 -0.000190081 -0.000004599 0.000002956 9 8 -0.000190066 0.000004708 0.000003182 10 6 0.000130321 0.000020889 -0.000024046 11 6 0.000027289 -0.000007004 -0.000095369 12 6 0.000027354 0.000006781 -0.000095238 13 6 0.000130192 -0.000020932 -0.000024087 14 6 0.000205334 0.000014780 0.000074947 15 6 0.000205455 -0.000014719 0.000074979 16 1 0.000009918 0.000002107 -0.000001448 17 1 0.000014283 0.000001567 -0.000014200 18 1 0.000014214 -0.000001556 -0.000014165 19 1 0.000009895 -0.000002110 -0.000001458 20 1 0.000017085 -0.000003092 0.000020255 21 1 0.000017090 0.000003125 0.000020285 22 1 -0.000009007 0.000002265 -0.000016143 23 1 -0.000008954 -0.000002281 -0.000016070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205455 RMS 0.000064643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034308848 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.62549 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715776 0.000147 0.347662 2 6 0 -1.152897 -0.672274 -1.186738 3 6 0 -1.152851 0.672148 -1.186875 4 1 0 -2.496804 0.000249 1.422669 5 1 0 -0.622822 -1.449127 -1.693955 6 1 0 -0.622725 1.448860 -1.694252 7 1 0 -3.777321 0.000155 0.067657 8 8 0 -2.080269 1.166188 -0.253019 9 8 0 -2.080350 -1.166060 -0.252783 10 6 0 1.744257 -1.420578 0.348702 11 6 0 0.940722 -0.771123 1.434922 12 6 0 0.940879 0.771596 1.434629 13 6 0 1.744427 1.420474 0.348072 14 6 0 2.415953 0.730599 -0.586069 15 6 0 2.415881 -0.731197 -0.585735 16 1 0 1.741687 -2.509438 0.369090 17 1 0 -0.108734 -1.134717 1.351400 18 1 0 -0.108513 1.135367 1.351098 19 1 0 1.741967 2.509343 0.367964 20 1 0 2.991199 1.222432 -1.367065 21 1 0 2.991105 -1.223445 -1.366486 22 1 0 1.309088 -1.137686 2.415657 23 1 0 1.309441 1.138460 2.415179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291097 0.000000 3 C 2.291097 1.344422 0.000000 4 H 1.097082 3.011209 3.011209 0.000000 5 H 3.263288 1.068526 2.244519 3.914823 0.000000 6 H 3.263287 2.244519 1.068526 3.914823 2.897987 7 H 1.097853 2.985510 2.985510 1.864344 3.892886 8 O 1.457511 2.260928 1.405798 2.083470 3.322697 9 O 1.457511 1.405797 2.260927 2.083470 2.069176 10 C 4.680850 3.363188 3.889824 4.599864 3.126711 11 C 3.891911 3.356504 3.652383 3.523031 3.562896 12 C 3.892012 3.652428 3.356469 3.523178 4.143043 13 C 4.680890 3.889695 3.363075 4.599982 4.243625 14 C 5.266883 3.881436 3.619496 5.357576 3.900355 15 C 5.266877 3.619510 3.881572 5.357534 3.313200 16 H 5.115413 3.764889 4.574043 5.037198 3.312298 17 H 3.015306 2.783213 3.285998 2.645015 3.104404 18 H 3.015531 3.286171 2.783257 2.645288 4.026967 19 H 5.115462 4.573842 3.764676 5.037374 5.051062 20 H 6.083078 4.560259 4.184308 6.276506 4.506133 21 H 6.083088 4.184358 4.560472 6.276460 3.635744 22 H 4.665919 4.388079 4.723863 4.094599 4.551723 23 H 4.666128 4.723947 4.388066 4.094887 5.226301 6 7 8 9 10 6 H 0.000000 7 H 3.892884 0.000000 8 O 2.069176 2.083855 0.000000 9 O 3.322697 2.083855 2.332248 0.000000 10 C 4.243812 5.708353 4.656224 3.879971 0.000000 11 C 4.142996 4.972345 3.965943 3.482987 1.499112 12 C 3.562785 4.972439 3.482986 3.966068 2.574933 13 C 3.126547 5.708383 3.879983 4.656189 2.841052 14 C 3.313236 6.270371 4.529533 4.891333 2.439782 15 C 3.900588 6.270371 4.891435 4.529465 1.341453 16 H 5.051331 6.070286 5.338969 4.098701 1.089054 17 H 4.026792 4.049007 3.428596 2.541978 2.126193 18 H 3.104327 4.049207 2.542038 3.428868 3.312161 19 H 3.311967 6.070317 4.098680 5.338916 3.929969 20 H 3.635762 7.026041 5.192692 5.715517 3.388838 21 H 4.506485 7.026062 5.715679 5.192617 2.129638 22 H 5.226229 5.716585 4.890543 4.313892 2.131128 23 H 4.551597 5.716795 4.313952 4.890758 3.317841 11 12 13 14 15 11 C 0.000000 12 C 1.542719 0.000000 13 C 2.574933 1.499112 0.000000 14 C 2.918198 2.502148 1.341453 0.000000 15 C 2.502148 2.918199 2.439782 1.461796 0.000000 16 H 2.190727 3.541448 3.929969 3.444533 2.127996 17 H 1.113793 2.177761 3.312079 3.688799 3.207647 18 H 2.177757 1.113792 2.126201 3.207707 3.688896 19 H 3.541448 2.190726 1.089054 2.127997 3.444533 20 H 4.003730 3.500936 2.129638 1.087549 2.181315 21 H 3.500936 4.003730 3.388838 2.181315 1.087549 22 H 1.109912 2.177924 3.317923 3.704862 3.224683 23 H 2.177926 1.109912 2.131121 3.224626 3.704769 16 17 18 19 20 16 H 0.000000 17 H 2.505763 0.000000 18 H 4.203830 2.270084 0.000000 19 H 5.018782 4.203738 2.505722 0.000000 20 H 4.301438 4.749294 4.123616 2.495405 0.000000 21 H 2.495405 4.123563 4.749409 4.301438 2.445877 22 H 2.501456 1.772815 2.882647 4.204909 4.765359 23 H 4.204816 2.882738 1.772815 2.501498 4.140137 21 22 23 21 H 0.000000 22 H 4.140186 0.000000 23 H 4.765247 2.276146 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): 1.8406603 0.7571975 0.7189750 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 361.7893814349 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= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 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) = -0.585501886026E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=3.81D-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=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.24D-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 -0.000152971 0.000000064 -0.000028764 2 6 -0.000087880 -0.000000625 0.000053262 3 6 -0.000087885 0.000000629 0.000053198 4 1 -0.000017855 0.000000010 -0.000005968 5 1 -0.000007035 0.000001187 0.000007744 6 1 -0.000007032 -0.000001184 0.000007729 7 1 -0.000006976 0.000000000 -0.000005343 8 8 -0.000166767 -0.000003735 0.000001404 9 8 -0.000166760 0.000003842 0.000001595 10 6 0.000116296 0.000020578 -0.000020419 11 6 0.000027510 -0.000006833 -0.000082234 12 6 0.000027570 0.000006599 -0.000082106 13 6 0.000116155 -0.000020622 -0.000020506 14 6 0.000177867 0.000014550 0.000069638 15 6 0.000178014 -0.000014498 0.000069679 16 1 0.000008780 0.000002076 -0.000001160 17 1 0.000014025 0.000001521 -0.000012120 18 1 0.000013938 -0.000001507 -0.000012086 19 1 0.000008755 -0.000002081 -0.000001178 20 1 0.000013924 -0.000003032 0.000019003 21 1 0.000013926 0.000003069 0.000019046 22 1 -0.000007830 0.000002204 -0.000015252 23 1 -0.000007771 -0.000002215 -0.000015163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178014 RMS 0.000056657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037908839 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.88319 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001377 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 -12.88319 2 -0.05308 -12.62549 3 -0.05304 -12.36778 4 -0.05299 -12.11007 5 -0.05293 -11.85236 6 -0.05287 -11.59464 7 -0.05281 -11.33693 8 -0.05273 -11.07922 9 -0.05265 -10.82152 10 -0.05257 -10.56384 11 -0.05248 -10.30617 12 -0.05238 -10.04852 13 -0.05227 -9.79088 14 -0.05215 -9.53326 15 -0.05201 -9.27563 16 -0.05187 -9.01801 17 -0.05170 -8.76039 18 -0.05152 -8.50275 19 -0.05132 -8.24511 20 -0.05109 -7.98747 21 -0.05083 -7.72981 22 -0.05053 -7.47215 23 -0.05020 -7.21449 24 -0.04983 -6.95683 25 -0.04940 -6.69917 26 -0.04893 -6.44151 27 -0.04839 -6.18385 28 -0.04778 -5.92619 29 -0.04710 -5.66853 30 -0.04633 -5.41087 31 -0.04546 -5.15321 32 -0.04449 -4.89554 33 -0.04341 -4.63786 34 -0.04219 -4.38018 35 -0.04084 -4.12250 36 -0.03933 -3.86481 37 -0.03766 -3.60712 38 -0.03580 -3.34943 39 -0.03376 -3.09174 40 -0.03152 -2.83405 41 -0.02906 -2.57636 42 -0.02639 -2.31868 43 -0.02349 -2.06100 44 -0.02039 -1.80334 45 -0.01709 -1.54568 46 -0.01364 -1.28804 47 -0.01010 -1.03041 48 -0.00662 -0.77280 49 -0.00345 -0.51520 50 -0.00101 -0.25761 51 0.00000 0.00000 52 -0.00127 0.25772 53 -0.00521 0.51538 54 -0.01142 0.77304 55 -0.01915 1.03070 56 -0.02782 1.28836 57 -0.03700 1.54602 58 -0.04641 1.80369 59 -0.05580 2.06137 60 -0.06499 2.31905 61 -0.07378 2.57673 62 -0.08196 2.83441 63 -0.08933 3.09208 64 -0.09567 3.34972 65 -0.10076 3.60727 66 -0.10441 3.86446 67 -0.10658 4.11992 68 -0.10763 4.37128 69 -0.10809 4.62502 70 -0.10821 4.85090 71 -0.10824 5.10368 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715776 0.000147 0.347662 2 6 0 -1.152897 -0.672274 -1.186738 3 6 0 -1.152851 0.672148 -1.186875 4 1 0 -2.496804 0.000249 1.422669 5 1 0 -0.622822 -1.449127 -1.693955 6 1 0 -0.622725 1.448860 -1.694252 7 1 0 -3.777321 0.000155 0.067657 8 8 0 -2.080269 1.166188 -0.253019 9 8 0 -2.080350 -1.166060 -0.252783 10 6 0 1.744257 -1.420578 0.348702 11 6 0 0.940722 -0.771123 1.434922 12 6 0 0.940879 0.771596 1.434629 13 6 0 1.744427 1.420474 0.348072 14 6 0 2.415953 0.730599 -0.586069 15 6 0 2.415881 -0.731197 -0.585735 16 1 0 1.741687 -2.509438 0.369090 17 1 0 -0.108734 -1.134717 1.351400 18 1 0 -0.108513 1.135367 1.351098 19 1 0 1.741967 2.509343 0.367964 20 1 0 2.991199 1.222432 -1.367065 21 1 0 2.991105 -1.223445 -1.366486 22 1 0 1.309088 -1.137686 2.415657 23 1 0 1.309441 1.138460 2.415179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291097 0.000000 3 C 2.291097 1.344422 0.000000 4 H 1.097082 3.011209 3.011209 0.000000 5 H 3.263288 1.068526 2.244519 3.914823 0.000000 6 H 3.263287 2.244519 1.068526 3.914823 2.897987 7 H 1.097853 2.985510 2.985510 1.864344 3.892886 8 O 1.457511 2.260928 1.405798 2.083470 3.322697 9 O 1.457511 1.405797 2.260927 2.083470 2.069176 10 C 4.680850 3.363188 3.889824 4.599864 3.126711 11 C 3.891911 3.356504 3.652383 3.523031 3.562896 12 C 3.892012 3.652428 3.356469 3.523178 4.143043 13 C 4.680890 3.889695 3.363075 4.599982 4.243625 14 C 5.266883 3.881436 3.619496 5.357576 3.900355 15 C 5.266877 3.619510 3.881572 5.357534 3.313200 16 H 5.115413 3.764889 4.574043 5.037198 3.312298 17 H 3.015306 2.783213 3.285998 2.645015 3.104404 18 H 3.015531 3.286171 2.783257 2.645288 4.026967 19 H 5.115462 4.573842 3.764676 5.037374 5.051062 20 H 6.083078 4.560259 4.184308 6.276506 4.506133 21 H 6.083088 4.184358 4.560472 6.276460 3.635744 22 H 4.665919 4.388079 4.723863 4.094599 4.551723 23 H 4.666128 4.723947 4.388066 4.094887 5.226301 6 7 8 9 10 6 H 0.000000 7 H 3.892884 0.000000 8 O 2.069176 2.083855 0.000000 9 O 3.322697 2.083855 2.332248 0.000000 10 C 4.243812 5.708353 4.656224 3.879971 0.000000 11 C 4.142996 4.972345 3.965943 3.482987 1.499112 12 C 3.562785 4.972439 3.482986 3.966068 2.574933 13 C 3.126547 5.708383 3.879983 4.656189 2.841052 14 C 3.313236 6.270371 4.529533 4.891333 2.439782 15 C 3.900588 6.270371 4.891435 4.529465 1.341453 16 H 5.051331 6.070286 5.338969 4.098701 1.089054 17 H 4.026792 4.049007 3.428596 2.541978 2.126193 18 H 3.104327 4.049207 2.542038 3.428868 3.312161 19 H 3.311967 6.070317 4.098680 5.338916 3.929969 20 H 3.635762 7.026041 5.192692 5.715517 3.388838 21 H 4.506485 7.026062 5.715679 5.192617 2.129638 22 H 5.226229 5.716585 4.890543 4.313892 2.131128 23 H 4.551597 5.716795 4.313952 4.890758 3.317841 11 12 13 14 15 11 C 0.000000 12 C 1.542719 0.000000 13 C 2.574933 1.499112 0.000000 14 C 2.918198 2.502148 1.341453 0.000000 15 C 2.502148 2.918199 2.439782 1.461796 0.000000 16 H 2.190727 3.541448 3.929969 3.444533 2.127996 17 H 1.113793 2.177761 3.312079 3.688799 3.207647 18 H 2.177757 1.113792 2.126201 3.207707 3.688896 19 H 3.541448 2.190726 1.089054 2.127997 3.444533 20 H 4.003730 3.500936 2.129638 1.087549 2.181315 21 H 3.500936 4.003730 3.388838 2.181315 1.087549 22 H 1.109912 2.177924 3.317923 3.704862 3.224683 23 H 2.177926 1.109912 2.131121 3.224626 3.704769 16 17 18 19 20 16 H 0.000000 17 H 2.505763 0.000000 18 H 4.203830 2.270084 0.000000 19 H 5.018782 4.203738 2.505722 0.000000 20 H 4.301438 4.749294 4.123616 2.495405 0.000000 21 H 2.495405 4.123563 4.749409 4.301438 2.445877 22 H 2.501456 1.772815 2.882647 4.204909 4.765359 23 H 4.204816 2.882738 1.772815 2.501498 4.140137 21 22 23 21 H 0.000000 22 H 4.140186 0.000000 23 H 4.765247 2.276146 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): 1.8406603 0.7571975 0.7189750 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017778 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808441 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 0.868004 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.402994 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.402994 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.120620 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.261018 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261016 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.120626 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.177683 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177687 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867349 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851396 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867349 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859817 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859816 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862478 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862476 Mulliken charges: 1 1 C 0.198142 2 C -0.017776 3 C -0.017778 4 H 0.129013 5 H 0.191559 6 H 0.191558 7 H 0.131996 8 O -0.402994 9 O -0.402994 10 C -0.120620 11 C -0.261018 12 C -0.261016 13 C -0.120626 14 C -0.177683 15 C -0.177687 16 H 0.132651 17 H 0.148605 18 H 0.148604 19 H 0.132651 20 H 0.140183 21 H 0.140184 22 H 0.137522 23 H 0.137524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459150 2 C 0.173783 3 C 0.173780 8 O -0.402994 9 O -0.402994 10 C 0.012032 11 C 0.025110 12 C 0.025112 13 C 0.012025 14 C -0.037500 15 C -0.037503 APT charges: 1 1 C 0.198142 2 C -0.017776 3 C -0.017778 4 H 0.129013 5 H 0.191559 6 H 0.191558 7 H 0.131996 8 O -0.402994 9 O -0.402994 10 C -0.120620 11 C -0.261018 12 C -0.261016 13 C -0.120626 14 C -0.177683 15 C -0.177687 16 H 0.132651 17 H 0.148605 18 H 0.148604 19 H 0.132651 20 H 0.140183 21 H 0.140184 22 H 0.137522 23 H 0.137524 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459150 2 C 0.173783 3 C 0.173780 8 O -0.402994 9 O -0.402994 10 C 0.012032 11 C 0.025110 12 C 0.025112 13 C 0.012025 14 C -0.037500 15 C -0.037503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= 0.0001 Z= 0.3676 Tot= 0.4612 N-N= 3.617893814349D+02 E-N=-6.474868813642D+02 KE=-3.714476584330D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.004 -0.003 77.619 -24.842 -0.002 50.932 This type of calculation cannot be archived. AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 7 minutes 55.5 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 16:31:25 2017.