Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040249/Gau-89194.inp" -scrdir="/home/scan-user-1/run/10040249/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 89195. 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 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.435851.cx1/rwf -------------------------------------------------- # irc=(maxpoints=20,calcall) pm6 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=20,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,140=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=20,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,135=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=20,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.404 0.00006 0.32815 O 1.7492 1.16426 -0.24391 C 0.62247 0.69963 -0.95581 C 0.62259 -0.69973 -0.95584 H 3.44956 0.00009 -0.00433 H 2.23764 0.00006 1.41333 H 0.29518 1.41429 -1.68655 H 0.29523 -1.41445 -1.68649 C -0.99043 1.35666 0.29109 H -0.83596 2.43004 0.18912 C -0.99076 -1.35672 0.29087 H -0.83651 -2.43011 0.1887 C -0.60027 0.70381 1.45258 H -0.13843 1.2491 2.27038 C -0.60045 -0.70414 1.45246 H -0.13875 -1.24969 2.27017 C -2.08107 -0.77111 -0.5744 H -2.01834 -1.15662 -1.60881 H -3.05471 -1.13677 -0.18289 C -2.08102 0.77146 -0.57411 H -3.05451 1.13703 -0.18214 H -2.01859 1.15737 -1.60838 O 1.74929 -1.16424 -0.24384 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 = 20 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 2.403998 0.000055 0.328146 2 8 0 1.749199 1.164263 -0.243905 3 6 0 0.622465 0.699629 -0.955813 4 6 0 0.622585 -0.699726 -0.955844 5 1 0 3.449562 0.000090 -0.004329 6 1 0 2.237640 0.000064 1.413326 7 1 0 0.295177 1.414291 -1.686550 8 1 0 0.295233 -1.414447 -1.686487 9 6 0 -0.990434 1.356660 0.291091 10 1 0 -0.835963 2.430039 0.189122 11 6 0 -0.990757 -1.356719 0.290865 12 1 0 -0.836513 -2.430113 0.188699 13 6 0 -0.600271 0.703807 1.452584 14 1 0 -0.138429 1.249097 2.270378 15 6 0 -0.600445 -0.704142 1.452456 16 1 0 -0.138749 -1.249686 2.270167 17 6 0 -2.081071 -0.771106 -0.574398 18 1 0 -2.018344 -1.156622 -1.608806 19 1 0 -3.054708 -1.136770 -0.182890 20 6 0 -2.081021 0.771457 -0.574106 21 1 0 -3.054511 1.137031 -0.182139 22 1 0 -2.018595 1.157368 -1.608381 23 8 0 1.749289 -1.164242 -0.243844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453060 0.000000 3 C 2.304737 1.411463 0.000000 4 C 2.304725 2.291412 1.399355 0.000000 5 H 1.097153 2.074591 3.063846 3.063808 0.000000 6 H 1.097857 2.083350 2.951441 2.951453 1.865074 7 H 3.241325 2.063472 1.073236 2.260574 3.844474 8 H 3.241366 3.293145 2.260593 1.073231 3.844524 9 C 3.655669 2.798004 2.141939 2.895756 4.652002 10 H 4.052345 2.910801 2.536180 3.637821 4.930294 11 C 3.656034 3.761474 2.895731 2.142147 4.652365 12 H 4.052909 4.448887 3.637830 2.536372 4.930881 13 C 3.284092 2.934298 2.701014 3.043979 4.361073 14 H 3.434575 3.145148 3.359938 3.845200 4.428091 15 C 3.284303 3.448102 3.043984 2.701061 4.361275 16 H 3.434947 3.963844 3.845286 3.359945 4.428459 17 C 4.639517 4.304166 3.101233 2.731364 5.613165 18 H 4.964554 4.630750 3.293317 2.758554 5.814665 19 H 5.599196 5.326913 4.182269 3.782982 6.605291 20 C 4.639452 3.864442 2.731244 3.101546 5.613110 21 H 5.598966 4.804184 3.782862 4.182503 6.605090 22 H 4.964760 4.007258 2.758726 3.294000 5.814896 23 O 1.453067 2.328505 2.291429 1.411446 2.074600 6 7 8 9 10 6 H 0.000000 7 H 3.922044 0.000000 8 H 3.922069 2.828738 0.000000 9 C 3.676986 2.359487 3.639064 0.000000 10 H 4.104935 2.414408 4.424657 1.089221 0.000000 11 C 3.677408 3.638996 2.359454 2.713379 3.791286 12 H 4.105592 4.424559 2.414280 3.791283 4.860152 13 C 2.924130 3.340775 3.891361 1.388348 2.152153 14 H 2.817858 3.984041 4.789500 2.157559 2.492550 15 C 2.924408 3.891434 3.340619 2.397450 3.387414 16 H 2.818382 4.789642 3.983792 3.381590 4.284534 17 C 4.816328 3.414586 2.701379 2.542823 3.518606 18 H 5.346457 3.459482 2.329194 3.314030 4.182667 19 H 5.643513 4.471089 3.682392 3.271556 4.217031 20 C 4.816198 2.701312 3.414989 1.510102 2.209882 21 H 5.643143 3.682463 4.471453 2.128990 2.594544 22 H 5.346550 2.329305 3.460366 2.169061 2.499865 23 O 2.083340 3.293125 2.063516 3.761274 4.448578 11 12 13 14 15 11 C 0.000000 12 H 1.089222 0.000000 13 C 2.397465 3.387428 0.000000 14 H 3.381599 4.284541 1.086014 0.000000 15 C 1.388342 2.152158 1.407949 2.167394 0.000000 16 H 2.157547 2.492547 2.167390 2.498783 1.086017 17 C 1.510102 2.209875 2.911493 3.993473 2.510951 18 H 2.169038 2.499906 3.852822 4.936561 3.403895 19 H 2.129017 2.594456 3.476602 4.496173 2.980760 20 C 2.542830 3.518625 2.510910 3.477484 2.911435 21 H 3.271330 4.216818 2.980486 3.811946 3.476242 22 H 3.314245 4.182922 3.403949 4.311405 3.852933 23 O 2.798359 2.911339 3.447884 3.963458 2.934344 16 17 18 19 20 16 H 0.000000 17 C 3.477528 0.000000 18 H 4.311377 1.105693 0.000000 19 H 3.812224 1.111286 1.762862 0.000000 20 C 3.993411 1.542563 2.189069 2.177716 0.000000 21 H 4.495764 2.177714 2.893072 2.273801 1.111290 22 H 4.936686 2.189072 2.313990 2.892857 1.105689 23 O 3.145193 3.864645 4.007273 4.804462 4.304333 21 22 23 21 H 0.000000 22 H 1.762867 0.000000 23 O 5.326928 4.631283 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): 1.9533529 1.0814182 0.9942753 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 382.1408238659 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.615377369894E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786553 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.425892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993864 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993863 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871903 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873672 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825332 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825326 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.096621 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867941 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096701 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867942 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856686 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.174431 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856690 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.264543 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870738 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857824 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.264564 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870735 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425856 Mulliken charges: 1 1 C 0.213447 2 O -0.425892 3 C 0.006136 4 C 0.006137 5 H 0.128097 6 H 0.126328 7 H 0.174668 8 H 0.174674 9 C -0.096621 10 H 0.132059 11 C -0.096701 12 H 0.132058 13 C -0.174505 14 H 0.143314 15 C -0.174431 16 H 0.143310 17 C -0.264543 18 H 0.129262 19 H 0.142176 20 C -0.264564 21 H 0.142181 22 H 0.129265 23 O -0.425856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467873 2 O -0.425892 3 C 0.180805 4 C 0.180810 9 C 0.035438 11 C 0.035357 13 C -0.031191 15 C -0.031121 17 C 0.006895 20 C 0.006882 23 O -0.425856 APT charges: 1 1 C 0.213447 2 O -0.425892 3 C 0.006136 4 C 0.006137 5 H 0.128097 6 H 0.126328 7 H 0.174668 8 H 0.174674 9 C -0.096621 10 H 0.132059 11 C -0.096701 12 H 0.132058 13 C -0.174505 14 H 0.143314 15 C -0.174431 16 H 0.143310 17 C -0.264543 18 H 0.129262 19 H 0.142176 20 C -0.264564 21 H 0.142181 22 H 0.129265 23 O -0.425856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467873 2 O -0.425892 3 C 0.180805 4 C 0.180810 9 C 0.035438 11 C 0.035357 13 C -0.031191 15 C -0.031121 17 C 0.006895 20 C 0.006882 23 O -0.425856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4153 N-N= 3.821408238659D+02 E-N=-6.880742429651D+02 KE=-3.752889953579D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 0.001 83.074 -0.861 0.004 68.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000966 0.000001892 0.000000895 2 8 0.000003819 0.000001173 0.000003943 3 6 0.000009100 0.000000257 -0.000002326 4 6 -0.000006723 0.000004714 -0.000000964 5 1 0.000000054 -0.000000039 -0.000000229 6 1 0.000000108 0.000000152 0.000000149 7 1 -0.000005171 0.000000623 -0.000000261 8 1 0.000001846 -0.000001995 0.000000965 9 6 -0.000004515 0.000000675 -0.000003815 10 1 0.000000734 0.000002327 -0.000001280 11 6 -0.000003254 -0.000000846 0.000003002 12 1 -0.000000158 0.000000170 0.000000198 13 6 0.000004075 -0.000005229 0.000003105 14 1 0.000000000 -0.000000245 -0.000000145 15 6 0.000001227 -0.000000206 0.000000672 16 1 0.000000159 0.000000310 -0.000000072 17 6 0.000005496 0.000000093 -0.000001426 18 1 -0.000000524 0.000000337 -0.000000033 19 1 0.000000555 -0.000000489 0.000000906 20 6 0.000000435 -0.000001932 -0.000000253 21 1 -0.000000519 0.000000338 -0.000001053 22 1 0.000001047 -0.000000451 0.000000322 23 8 -0.000006826 -0.000001630 -0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009100 RMS 0.000002536 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 0.2579 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 2.365296 0.000057 0.323582 2 8 0 1.711283 1.163855 -0.248681 3 6 0 0.571884 0.706665 -0.948447 4 6 0 0.572007 -0.706755 -0.948482 5 1 0 3.410873 0.000091 -0.009048 6 1 0 2.199628 0.000066 1.408892 7 1 0 0.271987 1.407507 -1.706422 8 1 0 0.272041 -1.407658 -1.706363 9 6 0 -1.015876 1.352736 0.274270 10 1 0 -0.872279 2.428974 0.184985 11 6 0 -1.016201 -1.352793 0.274049 12 1 0 -0.872826 -2.429043 0.184560 13 6 0 -0.636736 0.698184 1.451583 14 1 0 -0.186943 1.251659 2.270627 15 6 0 -0.636909 -0.698515 1.451456 16 1 0 -0.187261 -1.252240 2.270415 17 6 0 -2.119639 -0.771215 -0.578495 18 1 0 -2.060025 -1.156215 -1.613596 19 1 0 -3.090986 -1.137626 -0.183823 20 6 0 -2.119589 0.771570 -0.578203 21 1 0 -3.090787 1.137890 -0.183071 22 1 0 -2.060276 1.156966 -1.613170 23 8 0 1.711371 -1.163830 -0.248620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452461 0.000000 3 C 2.309476 1.413126 0.000000 4 C 2.309463 2.299316 1.413421 0.000000 5 H 1.097212 2.073735 3.072715 3.072675 0.000000 6 H 1.097881 2.083371 2.950573 2.950587 1.864851 7 H 3.237866 2.062995 1.075008 2.265963 3.835949 8 H 3.237909 3.287694 2.265989 1.075001 3.836001 9 C 3.642046 2.783263 2.105571 2.873674 4.637459 10 H 4.049782 2.909189 2.517264 3.633662 4.927728 11 C 3.642414 3.747790 2.873653 2.105790 4.637825 12 H 4.050344 4.446823 3.633670 2.517459 4.928312 13 C 3.282067 2.936144 2.687188 3.032363 4.359348 14 H 3.445492 3.155611 3.351906 3.843703 4.439326 15 C 3.282276 3.445707 3.032367 2.687238 4.359548 16 H 3.445860 3.973390 3.843785 3.351916 4.439691 17 C 4.639315 4.304560 3.092780 2.717720 5.612998 18 H 4.967201 4.633409 3.292369 2.751723 5.817417 19 H 5.596677 5.325674 4.171652 3.766678 6.602963 20 C 4.639250 3.864978 2.717595 3.093096 5.612943 21 H 5.596445 4.802588 3.766552 4.171885 6.602761 22 H 4.967407 4.010802 2.751889 3.293050 5.817649 23 O 1.452469 2.327685 2.299334 1.413108 2.073744 6 7 8 9 10 6 H 0.000000 7 H 3.924522 0.000000 8 H 3.924550 2.815165 0.000000 9 C 3.668318 2.363204 3.633375 0.000000 10 H 4.102944 2.435192 4.427912 1.089439 0.000000 11 C 3.668740 3.633311 2.363178 2.705530 3.785552 12 H 4.103600 4.427813 2.435065 3.785547 4.858017 13 C 2.921327 3.361832 3.902957 1.399376 2.157634 14 H 2.829274 4.006473 4.806150 2.163975 2.491116 15 C 2.921604 3.903027 3.361681 2.395207 3.382386 16 H 2.829793 4.806287 4.006230 3.384834 4.285978 17 C 4.816705 3.426211 2.719794 2.540997 3.518524 18 H 5.349492 3.466924 2.347416 3.308946 4.183206 19 H 5.641071 4.483926 3.701486 3.273810 4.216552 20 C 4.816576 2.719730 3.426613 1.510843 2.210254 21 H 5.640699 3.701559 4.484289 2.135550 2.593095 22 H 5.349585 2.347534 3.467807 2.165993 2.502539 23 O 2.083362 3.287671 2.063040 3.747585 4.446515 11 12 13 14 15 11 C 0.000000 12 H 1.089439 0.000000 13 C 2.395222 3.382401 0.000000 14 H 3.384843 4.285986 1.086039 0.000000 15 C 1.399368 2.157640 1.396699 2.162565 0.000000 16 H 2.163961 2.491115 2.162561 2.503899 1.086042 17 C 1.510842 2.210247 2.911933 3.993097 2.514852 18 H 2.165968 2.502579 3.854850 4.938975 3.410175 19 H 2.135574 2.593010 3.473916 4.490709 2.981518 20 C 2.541008 3.518544 2.514810 3.475836 2.911874 21 H 3.273587 4.216339 2.981242 3.803404 3.473555 22 H 3.309166 4.183460 3.410228 4.313029 3.854961 23 O 2.783619 2.909722 3.445489 3.973007 2.936187 16 17 18 19 20 16 H 0.000000 17 C 3.475883 0.000000 18 H 4.313005 1.105990 0.000000 19 H 3.803687 1.110648 1.762804 0.000000 20 C 3.993035 1.542785 2.189051 2.178113 0.000000 21 H 4.490299 2.178111 2.893405 2.275516 1.110651 22 H 4.939098 2.189054 2.313181 2.893190 1.105986 23 O 3.155655 3.865178 4.010816 4.802865 4.304724 21 22 23 21 H 0.000000 22 H 1.762810 0.000000 23 O 5.325686 4.633941 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): 1.9574880 1.0844071 0.9967794 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 382.2996203562 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= -0.071446 0.000004 -0.007986 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.736639773123E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 -0.000660220 0.000001942 -0.000319222 2 8 0.000028131 -0.000483388 -0.000687719 3 6 -0.010694033 0.007295550 0.009118146 4 6 -0.010708394 -0.007288635 0.009116477 5 1 -0.000062937 -0.000000094 -0.000045550 6 1 -0.000007716 0.000000138 -0.000017374 7 1 0.001148613 -0.000728096 -0.000908501 8 1 0.001155666 0.000726784 -0.000907715 9 6 0.010134617 -0.002752545 -0.011308885 10 1 0.000012589 -0.000073061 0.000064011 11 6 0.010135090 0.002750819 -0.011297947 12 1 0.000011900 0.000075522 0.000065390 13 6 0.001371912 -0.005101216 0.003341188 14 1 -0.000799246 0.000160606 0.000280446 15 6 0.001370342 0.005095028 0.003340082 16 1 -0.000798923 -0.000160326 0.000280490 17 6 -0.000686356 -0.000109510 0.000136818 18 1 -0.000226555 0.000030094 -0.000024581 19 1 0.000088714 -0.000050604 0.000178309 20 6 -0.000691567 0.000107740 0.000138248 21 1 0.000087753 0.000050391 0.000176399 22 1 -0.000224991 -0.000030150 -0.000024149 23 8 0.000015611 0.000483011 -0.000694361 ------------------------------------------------------------------- Cartesian Forces: Max 0.011308885 RMS 0.003930255 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 = 0.000015324 at pt 45 Maximum DWI gradient std dev = 0.025487904 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # 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 2.364492 0.000058 0.323202 2 8 0 1.711353 1.163443 -0.249279 3 6 0 0.559439 0.714830 -0.937606 4 6 0 0.559547 -0.714912 -0.937640 5 1 0 3.410051 0.000088 -0.009681 6 1 0 2.199524 0.000067 1.408652 7 1 0 0.287398 1.399756 -1.721981 8 1 0 0.287510 -1.399920 -1.721932 9 6 0 -1.003927 1.349430 0.261179 10 1 0 -0.872438 2.428492 0.186069 11 6 0 -1.004250 -1.349488 0.260967 12 1 0 -0.872989 -2.428559 0.185657 13 6 0 -0.635190 0.692313 1.455353 14 1 0 -0.198029 1.254370 2.275170 15 6 0 -0.635363 -0.692650 1.455229 16 1 0 -0.198345 -1.254950 2.274960 17 6 0 -2.120501 -0.771345 -0.578313 18 1 0 -2.063176 -1.155701 -1.614126 19 1 0 -3.089951 -1.138362 -0.181473 20 6 0 -2.120456 0.771698 -0.578020 21 1 0 -3.089763 1.138623 -0.180745 22 1 0 -2.063410 1.156449 -1.613700 23 8 0 1.711431 -1.163416 -0.249223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451823 0.000000 3 C 2.314898 1.414904 0.000000 4 C 2.314893 2.308402 1.429742 0.000000 5 H 1.097271 2.072771 3.081865 3.081835 0.000000 6 H 1.097915 2.083384 2.950541 2.950560 1.864683 7 H 3.233612 2.062121 1.076278 2.271801 3.826488 8 H 3.233630 3.281290 2.271845 1.076268 3.826499 9 C 3.629174 2.769099 2.069762 2.853616 4.623559 10 H 4.048928 2.909615 2.499911 3.632395 4.926985 11 C 3.629542 3.734927 2.853614 2.069978 4.623923 12 H 4.049492 4.446400 3.632419 2.500108 4.927567 13 C 3.280104 2.938367 2.674677 3.022267 4.357692 14 H 3.456877 3.166521 3.344666 3.843715 4.451069 15 C 3.280315 3.443473 3.022286 2.674721 4.357893 16 H 3.457245 3.983385 3.843807 3.344674 4.451430 17 C 4.639284 4.305203 3.085431 2.704618 5.612972 18 H 4.969231 4.635548 3.291607 2.744194 5.819477 19 H 5.594788 5.324982 4.162224 3.750991 6.601183 20 C 4.639223 3.865785 2.704510 3.085733 5.612923 21 H 5.594569 4.801670 3.750882 4.162445 6.600994 22 H 4.969421 4.013793 2.744352 3.292256 5.819693 23 O 1.451836 2.326859 2.308411 1.414889 2.072784 6 7 8 9 10 6 H 0.000000 7 H 3.926349 0.000000 8 H 3.926362 2.799676 0.000000 9 C 3.660543 2.367061 3.627597 0.000000 10 H 4.102306 2.458490 4.432007 1.089636 0.000000 11 C 3.660963 3.627504 2.367082 2.698918 3.781021 12 H 4.102959 4.431882 2.458404 3.781012 4.857051 13 C 2.918388 3.383356 3.914583 1.412027 2.163720 14 H 2.841196 4.029143 4.822638 2.171329 2.489525 15 C 2.918666 3.914628 3.383236 2.394094 3.377647 16 H 2.841713 4.822753 4.028923 3.389259 4.287845 17 C 4.817231 3.437969 2.738885 2.539521 3.518650 18 H 5.351971 3.473786 2.365795 3.303703 4.183898 19 H 5.639421 4.496854 3.721380 3.276667 4.216029 20 C 4.817106 2.738770 3.438424 1.511511 2.210508 21 H 5.639065 3.721400 4.497270 2.142533 2.591301 22 H 5.352049 2.365845 3.474703 2.162155 2.505130 23 O 2.083380 3.281270 2.062125 3.734711 4.446084 11 12 13 14 15 11 C 0.000000 12 H 1.089631 0.000000 13 C 2.394101 3.377651 0.000000 14 H 3.389261 4.287844 1.085872 0.000000 15 C 1.412012 2.163715 1.384963 2.157418 0.000000 16 H 2.171311 2.489517 2.157412 2.509321 1.085876 17 C 1.511508 2.210497 2.912772 3.992717 2.519349 18 H 2.162140 2.505181 3.856942 4.941037 3.416725 19 H 2.142540 2.591200 3.472236 4.485920 2.983699 20 C 2.539536 3.518668 2.519310 3.474103 2.912716 21 H 3.276458 4.215819 2.983444 3.795661 3.471894 22 H 3.303924 4.184145 3.416770 4.314226 3.857046 23 O 2.769447 2.910143 3.443245 3.983000 2.938404 16 17 18 19 20 16 H 0.000000 17 C 3.474151 0.000000 18 H 4.314214 1.106312 0.000000 19 H 3.795925 1.109963 1.762686 0.000000 20 C 3.992657 1.543042 2.188987 2.178417 0.000000 21 H 4.485531 2.178419 2.893508 2.276985 1.109964 22 H 4.941153 2.188989 2.312149 2.893305 1.106309 23 O 3.166563 3.865969 4.013810 4.801925 4.305360 21 22 23 21 H 0.000000 22 H 1.762691 0.000000 23 O 5.324992 4.636053 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): 1.9604855 1.0870301 0.9989728 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 382.4148549394 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= 0.000036 0.000000 -0.000187 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.111994939380E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 -0.001489055 -0.000000678 -0.000688736 2 8 0.000055508 -0.000990938 -0.001416052 3 6 -0.021895750 0.014011221 0.018815863 4 6 -0.021901521 -0.014005621 0.018812360 5 1 -0.000130687 -0.000000324 -0.000097263 6 1 -0.000018384 -0.000000014 -0.000032392 7 1 0.002282971 -0.001351985 -0.001988192 8 1 0.002284547 0.001352712 -0.001988931 9 6 0.021197121 -0.005908764 -0.022592777 10 1 -0.000001998 -0.000134905 0.000148930 11 6 0.021198252 0.005905528 -0.022584468 12 1 -0.000001685 0.000134851 0.000149082 13 6 0.002607838 -0.008977305 0.006239207 14 1 -0.001690307 0.000392470 0.000634005 15 6 0.002609136 0.008974348 0.006243318 16 1 -0.001690094 -0.000392094 0.000634106 17 6 -0.001428419 -0.000198930 0.000264315 18 1 -0.000491105 0.000086823 -0.000078974 19 1 0.000189311 -0.000129964 0.000380247 20 6 -0.001429997 0.000197644 0.000263902 21 1 0.000189137 0.000129794 0.000379508 22 1 -0.000490577 -0.000086984 -0.000078986 23 8 0.000045757 0.000993114 -0.001418072 ------------------------------------------------------------------- Cartesian Forces: Max 0.022592777 RMS 0.007934463 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 = 0.000013085 at pt 13 Maximum DWI gradient std dev = 0.010876791 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51571 # 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 2.363597 0.000057 0.322802 2 8 0 1.711363 1.163004 -0.249888 3 6 0 0.546812 0.722793 -0.926679 4 6 0 0.546917 -0.722873 -0.926715 5 1 0 3.409131 0.000086 -0.010373 6 1 0 2.199389 0.000067 1.408425 7 1 0 0.302578 1.391149 -1.736324 8 1 0 0.302698 -1.391309 -1.736282 9 6 0 -0.991615 1.346020 0.248156 10 1 0 -0.872481 2.427794 0.187032 11 6 0 -0.991937 -1.346080 0.247948 12 1 0 -0.873029 -2.427862 0.186620 13 6 0 -0.633709 0.687287 1.458897 14 1 0 -0.209769 1.257308 2.279794 15 6 0 -0.633882 -0.687625 1.458775 16 1 0 -0.210083 -1.257886 2.279585 17 6 0 -2.121298 -0.771448 -0.578156 18 1 0 -2.066608 -1.155071 -1.614700 19 1 0 -3.088571 -1.139333 -0.178759 20 6 0 -2.121254 0.771801 -0.577864 21 1 0 -3.088383 1.139594 -0.178034 22 1 0 -2.066840 1.155818 -1.614274 23 8 0 1.711436 -1.162976 -0.249833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451148 0.000000 3 C 2.320400 1.417042 0.000000 4 C 2.320398 2.317447 1.445666 0.000000 5 H 1.097336 2.071754 3.091082 3.091054 0.000000 6 H 1.097971 2.083410 2.950602 2.950624 1.864527 7 H 3.228457 2.060634 1.077903 2.276896 3.816364 8 H 3.228473 3.273869 2.276945 1.077891 3.816368 9 C 3.615886 2.754565 2.033570 2.833323 4.609223 10 H 4.047782 2.909784 2.482292 3.630678 4.925945 11 C 3.616254 3.721717 2.833326 2.033788 4.609586 12 H 4.048343 4.445665 3.630704 2.482489 4.926522 13 C 3.278237 2.940343 2.661929 3.012237 4.356094 14 H 3.468819 3.177882 3.337603 3.843877 4.463396 15 C 3.278448 3.441588 3.012260 2.661972 4.356293 16 H 3.469185 3.993857 3.843970 3.337611 4.463754 17 C 4.639098 4.305712 3.077831 2.691325 5.612779 18 H 4.971414 4.637806 3.290853 2.736902 5.821681 19 H 5.592487 5.324019 4.152458 3.734923 6.598996 20 C 4.639038 3.866466 2.691217 3.078130 5.612730 21 H 5.592269 4.800341 3.734814 4.152675 6.598808 22 H 4.971601 4.017015 2.737055 3.291495 5.821895 23 O 1.451162 2.325980 2.317455 1.417027 2.071767 6 7 8 9 10 6 H 0.000000 7 H 3.927142 0.000000 8 H 3.927155 2.782459 0.000000 9 C 3.652440 2.369627 3.620250 0.000000 10 H 4.101469 2.480866 4.434606 1.090030 0.000000 11 C 3.652859 3.620156 2.369661 2.692100 3.776256 12 H 4.102121 4.434479 2.480792 3.776245 4.855656 13 C 2.915693 3.403159 3.925123 1.424050 2.168874 14 H 2.853766 4.050878 4.838044 2.178694 2.487745 15 C 2.915970 3.925164 3.403049 2.393592 3.373439 16 H 2.854281 4.838153 4.050671 3.393791 4.289730 17 C 4.817684 3.448675 2.757035 2.538237 3.518552 18 H 5.354658 3.480097 2.384156 3.298681 4.184388 19 H 5.637367 4.508796 3.740331 3.279704 4.215359 20 C 4.817559 2.756915 3.449133 1.512654 2.210614 21 H 5.637013 3.740343 4.509217 2.149579 2.589007 22 H 5.354734 2.384202 3.481013 2.158919 2.507812 23 O 2.083407 3.273850 2.060634 3.721497 4.445347 11 12 13 14 15 11 C 0.000000 12 H 1.090024 0.000000 13 C 2.393596 3.373442 0.000000 14 H 3.393791 4.289728 1.085598 0.000000 15 C 1.424033 2.168870 1.374912 2.153302 0.000000 16 H 2.178674 2.487739 2.153296 2.515194 1.085602 17 C 1.512649 2.210603 2.913832 3.992203 2.523594 18 H 2.158903 2.507864 3.859337 4.943128 3.423078 19 H 2.149581 2.588906 3.470562 4.480611 2.985140 20 C 2.538256 3.518571 2.523554 3.472133 2.913777 21 H 3.279500 4.215152 2.984887 3.786978 3.470223 22 H 3.298906 4.184634 3.423121 4.315412 3.859440 23 O 2.754912 2.910307 3.441357 3.993472 2.940377 16 17 18 19 20 16 H 0.000000 17 C 3.472182 0.000000 18 H 4.315404 1.106608 0.000000 19 H 3.787242 1.109267 1.762550 0.000000 20 C 3.992144 1.543249 2.188801 2.178857 0.000000 21 H 4.480224 2.178860 2.893703 2.278927 1.109267 22 H 4.943242 2.188803 2.310888 2.893502 1.106605 23 O 3.177923 3.866645 4.017032 4.800592 4.305866 21 22 23 21 H 0.000000 22 H 1.762554 0.000000 23 O 5.324026 4.638305 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): 1.9635108 1.0897494 1.0011951 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 382.5411947098 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= 0.000018 0.000000 -0.000153 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.173233784736E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 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 -0.002323459 -0.000001068 -0.001007098 2 8 -0.000145405 -0.001448256 -0.001980372 3 6 -0.030722881 0.018565521 0.026392651 4 6 -0.030728497 -0.018559000 0.026387873 5 1 -0.000198677 -0.000000380 -0.000147442 6 1 -0.000030753 -0.000000026 -0.000045011 7 1 0.003035693 -0.001938562 -0.002579455 8 1 0.003036795 0.001939485 -0.002580970 9 6 0.030321813 -0.008577091 -0.030994584 10 1 0.000031248 -0.000206651 0.000163771 11 6 0.030324389 0.008573024 -0.030984794 12 1 0.000031868 0.000206548 0.000163698 13 6 0.003405533 -0.010452683 0.007907049 14 1 -0.002461205 0.000604973 0.000906656 15 6 0.003407374 0.010449843 0.007912200 16 1 -0.002460966 -0.000604369 0.000906760 17 6 -0.001775355 -0.000215170 0.000292899 18 1 -0.000748037 0.000140860 -0.000125036 19 1 0.000339933 -0.000227426 0.000613023 20 6 -0.001776271 0.000213919 0.000292400 21 1 0.000340009 0.000227186 0.000612480 22 1 -0.000747626 -0.000140939 -0.000124969 23 8 -0.000155523 0.001450263 -0.001981729 ------------------------------------------------------------------- Cartesian Forces: Max 0.030994584 RMS 0.010984191 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 = 0.000017665 at pt 28 Maximum DWI gradient std dev = 0.006645529 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77355 # 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 2.362570 0.000057 0.322372 2 8 0 1.711266 1.162536 -0.250509 3 6 0 0.533946 0.730312 -0.915568 4 6 0 0.534048 -0.730388 -0.915606 5 1 0 3.408084 0.000084 -0.011137 6 1 0 2.199218 0.000066 1.408195 7 1 0 0.317049 1.381737 -1.749034 8 1 0 0.317173 -1.381892 -1.749001 9 6 0 -0.978789 1.342368 0.235287 10 1 0 -0.872134 2.426779 0.187631 11 6 0 -0.979110 -1.342430 0.235083 12 1 0 -0.872679 -2.426847 0.187218 13 6 0 -0.632336 0.683234 1.462036 14 1 0 -0.222220 1.260496 2.284421 15 6 0 -0.632508 -0.683573 1.461916 16 1 0 -0.222534 -1.261071 2.284212 17 6 0 -2.121968 -0.771522 -0.578052 18 1 0 -2.070504 -1.154351 -1.615333 19 1 0 -3.086643 -1.140587 -0.175430 20 6 0 -2.121924 0.771874 -0.577760 21 1 0 -3.086455 1.140846 -0.174707 22 1 0 -2.070733 1.155097 -1.614906 23 8 0 1.711337 -1.162507 -0.250454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450430 0.000000 3 C 2.325862 1.419579 0.000000 4 C 2.325861 2.326232 1.460700 0.000000 5 H 1.097419 2.070697 3.100306 3.100280 0.000000 6 H 1.098042 2.083443 2.950638 2.950662 1.864367 7 H 3.222409 2.058511 1.079845 2.280957 3.805752 8 H 3.222424 3.265437 2.281009 1.079833 3.805753 9 C 3.601953 2.739477 1.996859 2.812392 4.594247 10 H 4.046041 2.909335 2.464165 3.627972 4.924289 11 C 3.602321 3.707934 2.812399 1.997080 4.594610 12 H 4.046599 4.444327 3.627999 2.464360 4.924862 13 C 3.276435 2.941940 2.648665 3.001993 4.354530 14 H 3.481305 3.189645 3.330587 3.843922 4.476308 15 C 3.276645 3.440028 3.002018 2.648708 4.354728 16 H 3.481669 4.004779 3.844015 3.330596 4.476664 17 C 4.638662 4.305990 3.069739 2.677697 5.612330 18 H 4.973882 4.640311 3.290103 2.730028 5.824181 19 H 5.589526 5.322588 4.142068 3.718270 6.596181 20 C 4.638602 3.866918 2.677589 3.070036 5.612282 21 H 5.589308 4.798368 3.718160 4.142281 6.595993 22 H 4.974067 4.020591 2.730177 3.290739 5.824394 23 O 1.450444 2.325043 2.326239 1.419564 2.070711 6 7 8 9 10 6 H 0.000000 7 H 3.926789 0.000000 8 H 3.926804 2.763628 0.000000 9 C 3.643791 2.370291 3.610887 0.000000 10 H 4.100233 2.501388 4.435196 1.090685 0.000000 11 C 3.644209 3.610794 2.370337 2.684797 3.771025 12 H 4.100883 4.435068 2.501324 3.771014 4.853625 13 C 2.913300 3.420557 3.934091 1.435061 2.172915 14 H 2.867023 4.071151 4.851974 2.185874 2.485786 15 C 2.913575 3.934128 3.420458 2.393526 3.369794 16 H 2.867534 4.852077 4.070956 3.398221 4.291604 17 C 4.818006 3.457821 2.773641 2.537106 3.518164 18 H 5.357698 3.485688 2.402216 3.293970 4.184645 19 H 5.634651 4.519233 3.757702 3.282804 4.214494 20 C 4.817881 2.773519 3.458281 1.514354 2.210545 21 H 5.634296 3.757708 4.519656 2.156609 2.586141 22 H 5.357772 2.402261 3.486602 2.156531 2.510568 23 O 2.083440 3.265419 2.058510 3.707711 4.444009 11 12 13 14 15 11 C 0.000000 12 H 1.090678 0.000000 13 C 2.393528 3.369796 0.000000 14 H 3.398219 4.291603 1.085239 0.000000 15 C 1.435042 2.172911 1.366807 2.150408 0.000000 16 H 2.185853 2.485781 2.150402 2.521567 1.085243 17 C 1.514348 2.210535 2.915009 3.991477 2.527390 18 H 2.156515 2.510622 3.862026 4.945272 3.429130 19 H 2.156608 2.586042 3.468608 4.474481 2.985389 20 C 2.537128 3.518184 2.527350 3.469828 2.914956 21 H 3.282604 4.214288 2.985136 3.776965 3.468270 22 H 3.294198 4.184890 3.429171 4.316579 3.862129 23 O 2.739821 2.909853 3.439794 4.004395 2.941971 16 17 18 19 20 16 H 0.000000 17 C 3.469880 0.000000 18 H 4.316576 1.106869 0.000000 19 H 3.777231 1.108563 1.762400 0.000000 20 C 3.991420 1.543395 2.188502 2.179463 0.000000 21 H 4.474095 2.179466 2.894044 2.281434 1.108563 22 H 4.945384 2.188504 2.309448 2.893844 1.106866 23 O 3.189686 3.867094 4.020607 4.798617 4.306141 21 22 23 21 H 0.000000 22 H 1.762404 0.000000 23 O 5.322591 4.640805 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): 1.9668222 1.0926660 1.0035218 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 382.6908350986 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= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.250402557200E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.30D-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 -0.003112658 -0.000001407 -0.001268892 2 8 -0.000620846 -0.001817971 -0.002362621 3 6 -0.036728135 0.020587375 0.031575688 4 6 -0.036735203 -0.020580699 0.031570511 5 1 -0.000264039 -0.000000412 -0.000190516 6 1 -0.000045216 -0.000000027 -0.000055185 7 1 0.003345292 -0.002414421 -0.002668275 8 1 0.003346394 0.002415751 -0.002670119 9 6 0.037032951 -0.010712286 -0.036080919 10 1 0.000139485 -0.000308737 0.000091280 11 6 0.037037718 0.010707940 -0.036070775 12 1 0.000140337 0.000308637 0.000091094 13 6 0.003723911 -0.009911250 0.008209721 14 1 -0.003053964 0.000771010 0.001065163 15 6 0.003725696 0.009908678 0.008215414 16 1 -0.003053737 -0.000770214 0.001065304 17 6 -0.001669966 -0.000167793 0.000204661 18 1 -0.000990206 0.000179532 -0.000156208 19 1 0.000536726 -0.000331532 0.000875301 20 6 -0.001670384 0.000166423 0.000204146 21 1 0.000536973 0.000331198 0.000874860 22 1 -0.000989827 -0.000179528 -0.000156052 23 8 -0.000631303 0.001819732 -0.002363579 ------------------------------------------------------------------- Cartesian Forces: Max 0.037037718 RMS 0.012957539 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 = 0.000015458 at pt 45 Maximum DWI gradient std dev = 0.004611940 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03138 # 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 2.361400 0.000056 0.321909 2 8 0 1.711030 1.162037 -0.251138 3 6 0 0.520887 0.737325 -0.904283 4 6 0 0.520987 -0.737400 -0.904323 5 1 0 3.406899 0.000082 -0.011976 6 1 0 2.199004 0.000066 1.407956 7 1 0 0.330432 1.371660 -1.759867 8 1 0 0.330561 -1.371809 -1.759841 9 6 0 -0.965476 1.338473 0.222602 10 1 0 -0.871260 2.425411 0.187736 11 6 0 -0.965795 -1.338537 0.222401 12 1 0 -0.871801 -2.425479 0.187322 13 6 0 -0.631074 0.680055 1.464738 14 1 0 -0.235348 1.263901 2.288957 15 6 0 -0.631245 -0.680394 1.464621 16 1 0 -0.235660 -1.264471 2.288748 17 6 0 -2.122465 -0.771564 -0.578004 18 1 0 -2.074908 -1.153593 -1.615996 19 1 0 -3.084078 -1.142113 -0.171376 20 6 0 -2.122421 0.771916 -0.577713 21 1 0 -3.083888 1.142371 -0.170655 22 1 0 -2.075136 1.154340 -1.615568 23 8 0 1.711098 -1.162008 -0.251083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449678 0.000000 3 C 2.331224 1.422469 0.000000 4 C 2.331225 2.334677 1.474725 0.000000 5 H 1.097518 2.069616 3.109471 3.109446 0.000000 6 H 1.098122 2.083480 2.950607 2.950633 1.864194 7 H 3.215574 2.055786 1.081978 2.283944 3.794865 8 H 3.215588 3.256111 2.283999 1.081965 3.794862 9 C 3.587385 2.723829 1.959725 2.790839 4.578645 10 H 4.043568 2.908083 2.445447 3.624130 4.921865 11 C 3.587752 3.693576 2.790850 1.959947 4.579005 12 H 4.044122 4.442244 3.624157 2.445641 4.922433 13 C 3.274654 2.943125 2.634873 2.991466 4.352961 14 H 3.494235 3.201694 3.323545 3.843732 4.489709 15 C 3.274863 3.438696 2.991495 2.634916 4.353159 16 H 3.494597 4.016039 3.843826 3.323556 4.490063 17 C 4.637919 4.305965 3.061129 2.663735 5.611568 18 H 4.976667 4.643092 3.289416 2.723667 5.827011 19 H 5.585796 5.320576 4.131006 3.701012 6.592632 20 C 4.637859 3.867064 2.663629 3.061423 5.611521 21 H 5.585577 4.795633 3.700901 4.131214 6.592444 22 H 4.976851 4.024522 2.723814 3.290046 5.827223 23 O 1.449692 2.324046 2.334682 1.422455 2.069630 6 7 8 9 10 6 H 0.000000 7 H 3.925294 0.000000 8 H 3.925311 2.743469 0.000000 9 C 3.634602 2.368683 3.599364 0.000000 10 H 4.098506 2.519447 4.433544 1.091570 0.000000 11 C 3.635018 3.599272 2.368740 2.677010 3.765294 12 H 4.099154 4.433415 2.519393 3.765283 4.850890 13 C 2.911176 3.435242 3.941167 1.445075 2.175935 14 H 2.880886 4.089583 4.864153 2.192823 2.483670 15 C 2.911451 3.941201 3.435154 2.393773 3.366611 16 H 2.881395 4.864250 4.089402 3.402486 4.293421 17 C 4.818148 3.465099 2.788255 2.536109 3.517459 18 H 5.361114 3.490452 2.419626 3.289632 4.184673 19 H 5.631147 4.527829 3.773028 3.285879 4.213401 20 C 4.818023 2.788130 3.465559 1.516579 2.210285 21 H 5.630792 3.773029 4.528253 2.163510 2.582703 22 H 5.361187 2.419671 3.491364 2.155022 2.513334 23 O 2.083478 3.256093 2.055785 3.693350 4.441926 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 C 2.393774 3.366613 0.000000 14 H 3.402482 4.293421 1.084809 0.000000 15 C 1.445055 2.175932 1.360449 2.148615 0.000000 16 H 2.192800 2.483668 2.148610 2.528372 1.084813 17 C 1.516572 2.210276 2.916203 3.990463 2.530685 18 H 2.155004 2.513388 3.864951 4.947415 3.434863 19 H 2.163507 2.582607 3.466179 4.467371 2.984302 20 C 2.536134 3.517479 2.530644 3.467115 2.916151 21 H 3.285683 4.213197 2.984049 3.765453 3.465842 22 H 3.289864 4.184917 3.434902 4.317654 3.865053 23 O 2.724170 2.908595 3.438459 4.015655 2.943154 16 17 18 19 20 16 H 0.000000 17 C 3.467169 0.000000 18 H 4.317656 1.107084 0.000000 19 H 3.765722 1.107859 1.762238 0.000000 20 C 3.990405 1.543480 2.188121 2.180230 0.000000 21 H 4.466985 2.180233 2.894564 2.284485 1.107859 22 H 4.947525 2.188123 2.307932 2.894365 1.107081 23 O 3.201735 3.867237 4.024537 4.795879 4.306113 21 22 23 21 H 0.000000 22 H 1.762242 0.000000 23 O 5.320575 4.643582 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): 1.9705034 1.0958112 1.0059799 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 382.8685131914 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= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.337331607611E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-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 -0.003836934 -0.000001714 -0.001477495 2 8 -0.001310142 -0.002104649 -0.002596315 3 6 -0.040432436 0.020815798 0.034868798 4 6 -0.040441615 -0.020809342 0.034864038 5 1 -0.000324677 -0.000000448 -0.000226369 6 1 -0.000061706 -0.000000033 -0.000063491 7 1 0.003307404 -0.002753534 -0.002428638 8 1 0.003308519 0.002755203 -0.002430648 9 6 0.041691491 -0.012344423 -0.038690844 10 1 0.000302393 -0.000422595 -0.000042151 11 6 0.041699055 0.012340233 -0.038681408 12 1 0.000303421 0.000422520 -0.000042389 13 6 0.003718656 -0.008410711 0.007608273 14 1 -0.003491419 0.000890798 0.001127482 15 6 0.003720144 0.008408586 0.007614165 16 1 -0.003491230 -0.000889852 0.001127693 17 6 -0.001218673 -0.000088740 0.000055954 18 1 -0.001209462 0.000197730 -0.000171205 19 1 0.000757721 -0.000427946 0.001148717 20 6 -0.001218687 0.000087143 0.000055402 21 1 0.000758105 0.000427503 0.001148312 22 1 -0.001209076 -0.000197657 -0.000170952 23 8 -0.001320853 0.002106129 -0.002596931 ------------------------------------------------------------------- Cartesian Forces: Max 0.041699055 RMS 0.014121026 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 = 0.000011432 at pt 45 Maximum DWI gradient std dev = 0.003375229 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28921 # 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 2.360079 0.000056 0.321414 2 8 0 1.710624 1.161509 -0.251772 3 6 0 0.507698 0.743815 -0.892848 4 6 0 0.507795 -0.743887 -0.892889 5 1 0 3.405563 0.000080 -0.012889 6 1 0 2.198736 0.000066 1.407704 7 1 0 0.342433 1.361087 -1.768731 8 1 0 0.342567 -1.361230 -1.768713 9 6 0 -0.951725 1.334359 0.210115 10 1 0 -0.869757 2.423686 0.187267 11 6 0 -0.952041 -1.334424 0.209917 12 1 0 -0.870294 -2.423755 0.186852 13 6 0 -0.629920 0.677607 1.467000 14 1 0 -0.249130 1.267482 2.293319 15 6 0 -0.630091 -0.677947 1.466885 16 1 0 -0.249441 -1.268049 2.293112 17 6 0 -2.122749 -0.771577 -0.578010 18 1 0 -2.079836 -1.152849 -1.616653 19 1 0 -3.080812 -1.143888 -0.166527 20 6 0 -2.122705 0.771929 -0.577718 21 1 0 -3.080620 1.144144 -0.165808 22 1 0 -2.080062 1.153596 -1.616224 23 8 0 1.710690 -1.161479 -0.251717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448899 0.000000 3 C 2.336434 1.425650 0.000000 4 C 2.336437 2.342726 1.487702 0.000000 5 H 1.097632 2.068526 3.118508 3.118485 0.000000 6 H 1.098207 2.083522 2.950476 2.950504 1.864006 7 H 3.208116 2.052545 1.084209 2.285905 3.783925 8 H 3.208128 3.246059 2.285962 1.084196 3.783918 9 C 3.572227 2.707641 1.922287 2.768741 4.562455 10 H 4.040275 2.905893 2.426108 3.619103 4.918566 11 C 3.572591 3.678671 2.768756 1.922508 4.562813 12 H 4.040826 4.439329 3.619131 2.426298 4.919129 13 C 3.272849 2.943890 2.620580 2.980624 4.351349 14 H 3.507528 3.213931 3.316425 3.843236 4.503519 15 C 3.273058 3.437488 2.980656 2.620623 4.351547 16 H 3.507888 4.027535 3.843331 3.316437 4.503871 17 C 4.636823 4.305578 3.052014 2.649467 5.610442 18 H 4.979773 4.646153 3.288854 2.717888 5.830172 19 H 5.581217 5.317892 4.119268 3.683164 6.588272 20 C 4.636764 3.866836 2.649362 3.052304 5.610395 21 H 5.580997 4.792047 3.683053 4.119470 6.588083 22 H 4.979955 4.028783 2.718032 3.289478 5.830384 23 O 1.448913 2.322988 2.342730 1.425637 2.068540 6 7 8 9 10 6 H 0.000000 7 H 3.922751 0.000000 8 H 3.922769 2.722317 0.000000 9 C 3.624908 2.364612 3.585687 0.000000 10 H 4.096224 2.534650 4.429579 1.092645 0.000000 11 C 3.625321 3.585595 2.364679 2.668783 3.759079 12 H 4.096868 4.429451 2.534605 3.759068 4.847441 13 C 2.909274 3.447110 3.946191 1.454181 2.178079 14 H 2.895290 4.105966 4.874458 2.199512 2.481420 15 C 2.909547 3.946222 3.447032 2.394221 3.363777 16 H 2.895796 4.874550 4.105798 3.406553 4.295146 17 C 4.818062 3.470331 2.800579 2.535233 3.516440 18 H 5.364897 3.494337 2.436099 3.285715 4.184498 19 H 5.626763 4.534375 3.785995 3.288856 4.212068 20 C 4.817937 2.800451 3.470792 1.519277 2.209838 21 H 5.626407 3.785990 4.534800 2.170183 2.578722 22 H 5.364968 2.436144 3.495245 2.154376 2.516057 23 O 2.083520 3.246044 2.052545 3.678444 4.439011 11 12 13 14 15 11 C 0.000000 12 H 1.092637 0.000000 13 C 2.394220 3.363778 0.000000 14 H 3.406547 4.295146 1.084324 0.000000 15 C 1.454159 2.178078 1.355555 2.147748 0.000000 16 H 2.199489 2.481420 2.147744 2.535531 1.084327 17 C 1.519270 2.209830 2.917317 3.989078 2.533454 18 H 2.154356 2.516112 3.868041 4.949482 3.440275 19 H 2.170179 2.578629 3.463109 4.459145 2.981806 20 C 2.535260 3.516460 2.533412 3.463916 2.917265 21 H 3.288665 4.211865 2.981551 3.752314 3.462773 22 H 3.285950 4.184742 3.440312 4.318543 3.868143 23 O 2.707979 2.906399 3.437249 4.027152 2.943917 16 17 18 19 20 16 H 0.000000 17 C 3.463972 0.000000 18 H 4.318550 1.107244 0.000000 19 H 3.752586 1.107166 1.762072 0.000000 20 C 3.989021 1.543506 2.187691 2.181146 0.000000 21 H 4.458759 2.181150 2.895289 2.288031 1.107166 22 H 4.949590 2.187694 2.306446 2.895091 1.107241 23 O 3.213973 3.867007 4.028797 4.792291 4.305723 21 22 23 21 H 0.000000 22 H 1.762076 0.000000 23 O 5.317887 4.646639 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): 1.9745986 1.0992024 1.0085875 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 383.0770968635 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= -0.000063 0.000000 -0.000024 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.429631204727E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-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 -0.004486631 -0.000002021 -0.001636515 2 8 -0.002143480 -0.002320615 -0.002717406 3 6 -0.042364039 0.019981059 0.036736624 4 6 -0.042375747 -0.019975170 0.036732915 5 1 -0.000380223 -0.000000477 -0.000256153 6 1 -0.000080210 -0.000000036 -0.000070218 7 1 0.003033652 -0.002959662 -0.002017983 8 1 0.003034763 0.002961621 -0.002020015 9 6 0.044680521 -0.013484985 -0.039620538 10 1 0.000494294 -0.000529751 -0.000206184 11 6 0.044691333 0.013481414 -0.039612608 12 1 0.000495490 0.000529697 -0.000206462 13 6 0.003530426 -0.006710267 0.006539670 14 1 -0.003806793 0.000969853 0.001117989 15 6 0.003531592 0.006708653 0.006545596 16 1 -0.003806673 -0.000968779 0.001118248 17 6 -0.000533424 -0.000001392 -0.000100341 18 1 -0.001398184 0.000194924 -0.000169626 19 1 0.000984100 -0.000507304 0.001415665 20 6 -0.000533152 -0.000000488 -0.000100923 21 1 0.000984575 0.000506734 0.001415245 22 1 -0.001397748 -0.000194802 -0.000169279 23 8 -0.002154444 0.002321792 -0.002717699 ------------------------------------------------------------------- Cartesian Forces: Max 0.044691333 RMS 0.014710656 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 = 0.000008363 at pt 45 Maximum DWI gradient std dev = 0.002543554 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54704 # 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 2.358600 0.000055 0.320888 2 8 0 1.710024 1.160950 -0.252408 3 6 0 0.494447 0.749790 -0.881288 4 6 0 0.494540 -0.749861 -0.881330 5 1 0 3.404064 0.000079 -0.013881 6 1 0 2.198402 0.000066 1.407436 7 1 0 0.352862 1.350184 -1.775669 8 1 0 0.352999 -1.350319 -1.775659 9 6 0 -0.937593 1.330061 0.197833 10 1 0 -0.867561 2.421629 0.186187 11 6 0 -0.937905 -1.330127 0.197637 12 1 0 -0.868093 -2.421697 0.185771 13 6 0 -0.628870 0.675740 1.468837 14 1 0 -0.263564 1.271207 2.297443 15 6 0 -0.629041 -0.676080 1.468723 16 1 0 -0.263876 -1.271769 2.297237 17 6 0 -2.122789 -0.771564 -0.578061 18 1 0 -2.085281 -1.152169 -1.617264 19 1 0 -3.076802 -1.145875 -0.160838 20 6 0 -2.122744 0.771914 -0.577769 21 1 0 -3.076609 1.146129 -0.160120 22 1 0 -2.085506 1.152917 -1.616833 23 8 0 1.710086 -1.160920 -0.252353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448101 0.000000 3 C 2.341452 1.429044 0.000000 4 C 2.341457 2.350349 1.499651 0.000000 5 H 1.097755 2.067436 3.127352 3.127332 0.000000 6 H 1.098294 2.083566 2.950221 2.950252 1.863804 7 H 3.200217 2.048907 1.086479 2.286942 3.773131 8 H 3.200227 3.235472 2.286999 1.086466 3.773120 9 C 3.556536 2.690946 1.884664 2.746211 4.545731 10 H 4.036121 2.902691 2.406162 3.612929 4.914337 11 C 3.556898 3.663268 2.746228 1.884882 4.546085 12 H 4.036667 4.435543 3.612957 2.406348 4.914894 13 C 3.270981 2.944238 2.605843 2.969457 4.349659 14 H 3.521128 3.226290 3.309198 3.842400 4.517686 15 C 3.271190 3.436306 2.969493 2.605884 4.349856 16 H 3.521487 4.039194 3.842496 3.309210 4.518036 17 C 4.635337 4.304778 3.042432 2.634930 5.608907 18 H 4.983185 4.649483 3.288481 2.712734 5.833646 19 H 5.575734 5.314464 4.106874 3.664754 6.583041 20 C 4.635278 3.866176 2.634826 3.042717 5.608860 21 H 5.575513 4.787545 3.664643 4.107070 6.582852 22 H 4.983366 4.033332 2.712876 3.289098 5.833856 23 O 1.448116 2.321870 2.350351 1.429033 2.067450 6 7 8 9 10 6 H 0.000000 7 H 3.919311 0.000000 8 H 3.919330 2.700504 0.000000 9 C 3.614761 2.358048 3.569977 0.000000 10 H 4.093353 2.546822 4.423369 1.093874 0.000000 11 C 3.615170 3.569886 2.358122 2.660188 3.752432 12 H 4.093994 4.423241 2.546786 3.752421 4.843326 13 C 2.907538 3.456225 3.949144 1.462497 2.179516 14 H 2.910187 4.120250 4.882900 2.205933 2.479049 15 C 2.907811 3.949173 3.456156 2.394780 3.361189 16 H 2.910691 4.882987 4.120095 3.410412 4.296761 17 C 4.817707 3.473460 2.810467 2.534468 3.515132 18 H 5.369022 3.497343 2.451441 3.282260 4.184174 19 H 5.621427 4.538787 3.796443 3.291674 4.210494 20 C 4.817582 2.810336 3.473920 1.522389 2.209224 21 H 5.621070 3.796433 4.539210 2.176545 2.574242 22 H 5.369091 2.451486 3.498246 2.154553 2.518711 23 O 2.083565 3.235459 2.048907 3.663040 4.435227 11 12 13 14 15 11 C 0.000000 12 H 1.093865 0.000000 13 C 2.394776 3.361190 0.000000 14 H 3.410404 4.296760 1.083798 0.000000 15 C 1.462475 2.179516 1.351820 2.147621 0.000000 16 H 2.205910 2.479052 2.147617 2.542976 1.083801 17 C 1.522382 2.209217 2.918265 3.987249 2.535690 18 H 2.154532 2.518766 3.871228 4.951397 3.445376 19 H 2.176541 2.574152 3.459262 4.449690 2.977871 20 C 2.534497 3.515153 2.535647 3.460158 2.918214 21 H 3.291486 4.210293 2.977615 3.737443 3.458926 22 H 3.282498 4.184417 3.445410 4.319146 3.871328 23 O 2.691279 2.903191 3.436064 4.038811 2.944264 16 17 18 19 20 16 H 0.000000 17 C 3.460217 0.000000 18 H 4.319159 1.107344 0.000000 19 H 3.737718 1.106492 1.761911 0.000000 20 C 3.987191 1.543479 2.187247 2.182195 0.000000 21 H 4.449303 2.182199 2.896234 2.292004 1.106492 22 H 4.951503 2.187250 2.305086 2.896038 1.107341 23 O 3.226332 3.866344 4.033345 4.787787 4.304920 21 22 23 21 H 0.000000 22 H 1.761915 0.000000 23 O 5.314455 4.649965 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): 1.9791175 1.1028481 1.0113556 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 383.3178905860 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= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.524173634145E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-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 -0.005058417 -0.000002305 -0.001750431 2 8 -0.003060067 -0.002474090 -0.002752566 3 6 -0.042881885 0.018549319 0.037474360 4 6 -0.042896291 -0.018544230 0.037472198 5 1 -0.000430704 -0.000000508 -0.000281011 6 1 -0.000100643 -0.000000038 -0.000075657 7 1 0.002616600 -0.003048863 -0.001544703 8 1 0.002617637 0.003051017 -0.001546628 9 6 0.046262281 -0.014144862 -0.039364144 10 1 0.000694616 -0.000617708 -0.000376695 11 6 0.046276711 0.014142321 -0.039358402 12 1 0.000695967 0.000617702 -0.000377008 13 6 0.003242917 -0.005165850 0.005278157 14 1 -0.004025340 0.001014095 0.001056646 15 6 0.003243839 0.005164775 0.005283929 16 1 -0.004025298 -0.001012926 0.001056948 17 6 0.000297625 0.000080894 -0.000231755 18 1 -0.001551335 0.000173421 -0.000152176 19 1 0.001202685 -0.000564806 0.001663037 20 6 0.000298043 -0.000083100 -0.000232367 21 1 0.001203204 0.000564101 0.001662555 22 1 -0.001550821 -0.000173274 -0.000151743 23 8 -0.003071323 0.002474915 -0.002752544 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276711 RMS 0.014867149 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017491 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80488 # 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 2.356952 0.000054 0.320333 2 8 0 1.709203 1.160362 -0.253046 3 6 0 0.481198 0.755276 -0.869634 4 6 0 0.481286 -0.755345 -0.869676 5 1 0 3.402386 0.000077 -0.014959 6 1 0 2.197989 0.000066 1.407150 7 1 0 0.361622 1.339084 -1.780815 8 1 0 0.361763 -1.339211 -1.780812 9 6 0 -0.923138 1.325621 0.185756 10 1 0 -0.864629 2.419280 0.184492 11 6 0 -0.923445 -1.325688 0.185562 12 1 0 -0.865155 -2.419349 0.184075 13 6 0 -0.627918 0.674316 1.470274 14 1 0 -0.278681 1.275048 2.301279 15 6 0 -0.628088 -0.674657 1.470162 16 1 0 -0.278992 -1.275606 2.301074 17 6 0 -2.122556 -0.771527 -0.578146 18 1 0 -2.091234 -1.151597 -1.617789 19 1 0 -3.072011 -1.148037 -0.154271 20 6 0 -2.122512 0.771876 -0.577855 21 1 0 -3.071816 1.148287 -0.153556 22 1 0 -2.091457 1.152346 -1.617357 23 8 0 1.709264 -1.160332 -0.252990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447292 0.000000 3 C 2.346238 1.432576 0.000000 4 C 2.346247 2.357530 1.510620 0.000000 5 H 1.097885 2.066353 3.135942 3.135925 0.000000 6 H 1.098381 2.083614 2.949823 2.949856 1.863590 7 H 3.192048 2.044993 1.088753 2.287166 3.762636 8 H 3.192056 3.224521 2.287222 1.088740 3.762621 9 C 3.540372 2.673776 1.846971 2.723374 4.528522 10 H 4.031091 2.898435 2.385654 3.605690 4.909149 11 C 3.540729 3.647418 2.723392 1.847183 4.528871 12 H 4.031632 4.430883 3.605719 2.385834 4.909699 13 C 3.269013 2.944182 2.590726 2.957978 4.347858 14 H 3.535014 3.238736 3.301859 3.841224 4.532192 15 C 3.269221 3.435065 2.958018 2.590765 4.348054 16 H 3.535371 4.050974 3.841323 3.301871 4.532540 17 C 4.633422 4.303518 3.032429 2.620161 5.606918 18 H 4.986881 4.653064 3.288359 2.708237 5.837403 19 H 5.569291 5.310223 4.093853 3.645810 6.576883 20 C 4.633362 3.865031 2.620060 3.032709 5.606872 21 H 5.569069 4.782069 3.645700 4.094041 6.576692 22 H 4.987059 4.038122 2.708377 3.288969 5.837612 23 O 1.447306 2.320694 2.357530 1.432566 2.066366 6 7 8 9 10 6 H 0.000000 7 H 3.915142 0.000000 8 H 3.915162 2.678296 0.000000 9 C 3.604210 2.349084 3.552421 0.000000 10 H 4.089880 2.555963 4.415056 1.095224 0.000000 11 C 3.604615 3.552330 2.349164 2.651309 3.745430 12 H 4.090517 4.414929 2.555935 3.745419 4.838629 13 C 2.905916 3.462757 3.950104 1.470149 2.180405 14 H 2.925566 4.132504 4.889580 2.212085 2.476568 15 C 2.906189 3.950131 3.462697 2.395385 3.358772 16 H 2.926068 4.889664 4.132361 3.414071 4.298265 17 C 4.817039 3.474512 2.817892 2.533808 3.513580 18 H 5.373455 3.499511 2.465557 3.279304 4.183772 19 H 5.615076 4.541063 3.804338 3.294277 4.208687 20 C 4.816914 2.817758 3.474970 1.525855 2.208480 21 H 5.614718 3.804323 4.541484 2.182520 2.569314 22 H 5.373522 2.465601 3.500409 2.155507 2.521287 23 O 2.083613 3.224511 2.044993 3.647191 4.430569 11 12 13 14 15 11 C 0.000000 12 H 1.095214 0.000000 13 C 2.395378 3.358773 0.000000 14 H 3.414060 4.298264 1.083243 0.000000 15 C 1.470127 2.180406 1.348974 2.148067 0.000000 16 H 2.212062 2.476574 2.148064 2.550655 1.083246 17 C 1.525848 2.208473 2.918978 3.984901 2.537397 18 H 2.155485 2.521344 3.874453 4.953086 3.450175 19 H 2.182517 2.569226 3.454520 4.438892 2.972479 20 C 2.533839 3.513602 2.537353 3.455765 2.918927 21 H 3.294093 4.208488 2.972222 3.720737 3.454184 22 H 3.279545 4.184014 3.450206 4.319366 3.874553 23 O 2.674103 2.898928 3.434821 4.050592 2.944206 16 17 18 19 20 16 H 0.000000 17 C 3.455826 0.000000 18 H 4.319385 1.107381 0.000000 19 H 3.721014 1.105845 1.761766 0.000000 20 C 3.984844 1.543403 2.186822 2.183355 0.000000 21 H 4.438506 2.183359 2.897411 2.296324 1.105845 22 H 4.953189 2.186826 2.303943 2.897216 1.107377 23 O 3.238780 3.865196 4.038135 4.782309 4.303658 21 22 23 21 H 0.000000 22 H 1.761770 0.000000 23 O 5.310210 4.653542 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): 1.9840467 1.1067527 1.0142917 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 383.5912553955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000129 0.000000 0.000059 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.618530858404E-01 A.U. after 12 cycles NFock= 11 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=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.57D-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 -0.005551019 -0.000002570 -0.001823651 2 8 -0.004007109 -0.002568337 -0.002719499 3 6 -0.042198151 0.016777786 0.037239406 4 6 -0.042215279 -0.016773678 0.037239190 5 1 -0.000476046 -0.000000543 -0.000301666 6 1 -0.000122789 -0.000000039 -0.000080009 7 1 0.002127054 -0.003040205 -0.001077764 8 1 0.002127941 0.003042447 -0.001079479 9 6 0.046587283 -0.014330911 -0.038182855 10 1 0.000887645 -0.000678429 -0.000536233 11 6 0.046605585 0.014329779 -0.038179865 12 1 0.000889142 0.000678495 -0.000536585 13 6 0.002898089 -0.003889461 0.003977426 14 1 -0.004162829 0.001028585 0.000958732 15 6 0.002898898 0.003888929 0.003982860 16 1 -0.004162864 -0.001027353 0.000959058 17 6 0.001207416 0.000151139 -0.000320493 18 1 -0.001665595 0.000136635 -0.000120279 19 1 0.001403992 -0.000598350 0.001881176 20 6 0.001207831 -0.000153696 -0.000321132 21 1 0.001404506 0.000597503 0.001880588 22 1 -0.001664982 -0.000136485 -0.000119772 23 8 -0.004018718 0.002568757 -0.002719156 ------------------------------------------------------------------- Cartesian Forces: Max 0.046605585 RMS 0.014662131 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= -0.0010635766 Current lowest Hessian eigenvalue = 0.0005782433 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685859 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06272 # 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 2.355120 0.000053 0.319746 2 8 0 1.708138 1.159744 -0.253684 3 6 0 0.468012 0.760299 -0.857914 4 6 0 0.468094 -0.760367 -0.857956 5 1 0 3.400505 0.000075 -0.016135 6 1 0 2.197478 0.000066 1.406843 7 1 0 0.368696 1.327873 -1.784359 8 1 0 0.368840 -1.327992 -1.784362 9 6 0 -0.908409 1.321087 0.173887 10 1 0 -0.860927 2.416695 0.182192 11 6 0 -0.908710 -1.321153 0.173693 12 1 0 -0.861448 -2.416763 0.181773 13 6 0 -0.627059 0.673226 1.471335 14 1 0 -0.294551 1.278994 2.304795 15 6 0 -0.627229 -0.673567 1.471225 16 1 0 -0.294863 -1.279547 2.304591 17 6 0 -2.122022 -0.771469 -0.578254 18 1 0 -2.097690 -1.151175 -1.618187 19 1 0 -3.066390 -1.150334 -0.146781 20 6 0 -2.121977 0.771817 -0.577963 21 1 0 -3.066193 1.150581 -0.146068 22 1 0 -2.097911 1.151924 -1.617752 23 8 0 1.708195 -1.159714 -0.253629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446475 0.000000 3 C 2.350752 1.436163 0.000000 4 C 2.350764 2.364250 1.520665 0.000000 5 H 1.098019 2.065277 3.144209 3.144196 0.000000 6 H 1.098467 2.083664 2.949259 2.949295 1.863368 7 H 3.183747 2.040915 1.091011 2.286667 3.752536 8 H 3.183753 3.213335 2.286722 1.090998 3.752516 9 C 3.523780 2.656156 1.809317 2.700353 4.510867 10 H 4.025175 2.893097 2.364645 3.597489 4.902978 11 C 3.524131 3.631170 2.700373 1.809521 4.511209 12 H 4.025710 4.425358 3.597517 2.364818 4.903520 13 C 3.266912 2.943728 2.575299 2.946209 4.345914 14 H 3.549206 3.251276 3.294430 3.839741 4.547063 15 C 3.267120 3.433698 2.946254 2.575335 4.346110 16 H 3.549562 4.062871 3.839842 3.294443 4.547410 17 C 4.631031 4.301750 3.022051 2.605198 5.604423 18 H 4.990835 4.656881 3.288552 2.704428 5.841412 19 H 5.561818 5.305093 4.080224 3.626351 6.569722 20 C 4.630972 3.863344 2.605100 3.022326 5.604377 21 H 5.561595 4.775553 3.626245 4.080403 6.569531 22 H 4.991011 4.043111 2.704567 3.289153 5.841619 23 O 1.446489 2.319458 2.364247 1.436155 2.065290 6 7 8 9 10 6 H 0.000000 7 H 3.910407 0.000000 8 H 3.910427 2.655865 0.000000 9 C 3.593301 2.337899 3.533231 0.000000 10 H 4.085794 2.562192 4.404809 1.096668 0.000000 11 C 3.593700 3.533139 2.337982 2.642240 3.738163 12 H 4.086427 4.404682 2.562171 3.738153 4.833458 13 C 2.904361 3.466935 3.949209 1.477245 2.180887 14 H 2.941459 4.142881 4.894657 2.217964 2.473983 15 C 2.904634 3.949235 3.466882 2.395995 3.356477 16 H 2.941959 4.894738 4.142751 3.417548 4.299676 17 C 4.816010 3.473557 2.822908 2.533251 3.511841 18 H 5.378163 3.500908 2.478437 3.276888 4.183377 19 H 5.607627 4.541255 3.809730 3.296609 4.206660 20 C 4.815885 2.822772 3.474013 1.529615 2.207647 21 H 5.607268 3.809711 4.541672 2.188030 2.563981 22 H 5.378226 2.478481 3.501799 2.157198 2.523802 23 O 2.083663 3.213329 2.040915 3.630945 4.425046 11 12 13 14 15 11 C 0.000000 12 H 1.096659 0.000000 13 C 2.395986 3.356478 0.000000 14 H 3.417536 4.299676 1.082669 0.000000 15 C 1.477223 2.180889 1.346793 2.148955 0.000000 16 H 2.217942 2.473991 2.148952 2.558541 1.082672 17 C 1.529609 2.207642 2.919396 3.981962 2.538574 18 H 2.157174 2.523859 3.877672 4.954475 3.454683 19 H 2.188029 2.563896 3.448769 4.426619 2.965596 20 C 2.533285 3.511863 2.538528 3.450654 2.919346 21 H 3.296431 4.206463 2.965339 3.702056 3.448434 22 H 3.277131 4.183618 3.454710 4.319101 3.877770 23 O 2.656475 2.893581 3.433451 4.062489 2.943750 16 17 18 19 20 16 H 0.000000 17 C 3.450717 0.000000 18 H 4.319126 1.107352 0.000000 19 H 3.702335 1.105233 1.761651 0.000000 20 C 3.981904 1.543286 2.186448 2.184605 0.000000 21 H 4.426232 2.184610 2.898830 2.300916 1.105233 22 H 4.954575 2.186453 2.303099 2.898638 1.107349 23 O 3.251321 3.863506 4.043125 4.775790 4.301887 21 22 23 21 H 0.000000 22 H 1.761655 0.000000 23 O 5.305075 4.657354 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): 1.9893590 1.1109225 1.0174037 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 383.8972270576 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= -0.000163 0.000000 0.000096 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.710604734077E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-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 -0.005961808 -0.000002823 -0.001859339 2 8 -0.004936043 -0.002602705 -0.002629075 3 6 -0.040420556 0.014795245 0.036093634 4 6 -0.040440296 -0.014792237 0.036095662 5 1 -0.000515847 -0.000000584 -0.000318333 6 1 -0.000146376 -0.000000039 -0.000083385 7 1 0.001617780 -0.002951537 -0.000659340 8 1 0.001618456 0.002953764 -0.000660770 9 6 0.045721532 -0.014040500 -0.036193893 10 1 0.001061041 -0.000706467 -0.000672391 11 6 0.045743793 0.014041107 -0.036194072 12 1 0.001062681 0.000706625 -0.000672792 13 6 0.002513240 -0.002880643 0.002722757 14 1 -0.004227411 0.001016952 0.000836006 15 6 0.002514081 0.002880646 0.002727662 16 1 -0.004227522 -0.001015687 0.000836324 17 6 0.002143204 0.000205495 -0.000356178 18 1 -0.001738325 0.000088171 -0.000075671 19 1 0.001580061 -0.000606983 0.002062129 20 6 0.002143445 -0.000208411 -0.000356837 21 1 0.001580514 0.000605992 0.002061396 22 1 -0.001737595 -0.000088040 -0.000075108 23 8 -0.004948049 0.002602659 -0.002628385 ------------------------------------------------------------------- Cartesian Forces: Max 0.045743793 RMS 0.014124848 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487336 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32057 # 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 2.353076 0.000052 0.319126 2 8 0 1.706795 1.159096 -0.254324 3 6 0 0.454952 0.764879 -0.846159 4 6 0 0.455026 -0.764947 -0.846200 5 1 0 3.398387 0.000072 -0.017426 6 1 0 2.196846 0.000066 1.406510 7 1 0 0.374119 1.316583 -1.786514 8 1 0 0.374265 -1.316693 -1.786523 9 6 0 -0.893448 1.316509 0.162234 10 1 0 -0.856413 2.413936 0.179302 11 6 0 -0.893740 -1.316574 0.162039 12 1 0 -0.856927 -2.414003 0.178881 13 6 0 -0.626294 0.672384 1.472043 14 1 0 -0.311304 1.283042 2.307970 15 6 0 -0.626463 -0.672725 1.471934 16 1 0 -0.311617 -1.283591 2.307767 17 6 0 -2.121150 -0.771392 -0.578369 18 1 0 -2.104662 -1.150944 -1.618409 19 1 0 -3.059869 -1.152729 -0.138290 20 6 0 -2.121106 0.771740 -0.578078 21 1 0 -3.059671 1.152972 -0.137580 22 1 0 -2.104879 1.151693 -1.617973 23 8 0 1.706849 -1.159066 -0.254268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445651 0.000000 3 C 2.354937 1.439718 0.000000 4 C 2.354952 2.370481 1.529826 0.000000 5 H 1.098154 2.064205 3.152070 3.152062 0.000000 6 H 1.098550 2.083715 2.948500 2.948539 1.863141 7 H 3.175412 2.036771 1.093242 2.285498 3.742869 8 H 3.175416 3.201999 2.285550 1.093230 3.742845 9 C 3.506792 2.638098 1.771816 2.677271 4.492786 10 H 4.018358 2.886640 2.343210 3.588429 4.895790 11 C 3.507135 3.614566 2.677290 1.772008 4.493120 12 H 4.018887 4.418978 3.588457 2.343373 4.896324 13 C 3.264643 2.942878 2.559630 2.934182 4.343797 14 H 3.563774 3.263960 3.286970 3.838009 4.562378 15 C 3.264851 3.432146 2.934232 2.559662 4.343992 16 H 3.564130 4.074925 3.838112 3.286981 4.562723 17 C 4.628102 4.299413 3.011336 2.590070 5.601349 18 H 4.995024 4.660925 3.289130 2.701353 5.845643 19 H 5.553207 5.298970 4.065989 3.606384 6.561451 20 C 4.628043 3.861047 2.589978 3.011603 5.601304 21 H 5.552984 4.767899 3.606282 4.066159 6.561259 22 H 4.995197 4.048266 2.701491 3.289720 5.845847 23 O 1.445664 2.318162 2.370474 1.439713 2.064218 6 7 8 9 10 6 H 0.000000 7 H 3.905247 0.000000 8 H 3.905267 2.633276 0.000000 9 C 3.582061 2.324725 3.512620 0.000000 10 H 4.081078 2.565702 4.392792 1.098184 0.000000 11 C 3.582454 3.512527 2.324808 2.633083 3.730737 12 H 4.081707 4.392667 2.565684 3.730727 4.827938 13 C 2.902831 3.469007 3.946618 1.483869 2.181086 14 H 2.957952 4.151594 4.898316 2.223555 2.471293 15 C 2.903103 3.946643 3.468961 2.396590 3.354288 16 H 2.958450 4.898395 4.151474 3.420871 4.301031 17 C 4.814560 3.470681 2.825613 2.532800 3.509977 18 H 5.383116 3.501615 2.490144 3.275065 4.183092 19 H 5.598964 4.539430 3.812720 3.298611 4.204424 20 C 4.814435 2.825477 3.471134 1.533616 2.206780 21 H 5.598605 3.812698 4.539843 2.192978 2.558278 22 H 5.383176 2.490187 3.502499 2.159598 2.526286 23 O 2.083715 3.201997 2.036770 3.614345 4.418669 11 12 13 14 15 11 C 0.000000 12 H 1.098175 0.000000 13 C 2.396579 3.354287 0.000000 14 H 3.420856 4.301030 1.082080 0.000000 15 C 1.483847 2.181088 1.345109 2.150188 0.000000 16 H 2.223534 2.471305 2.150185 2.566633 1.082082 17 C 1.533611 2.206775 2.919465 3.978341 2.539206 18 H 2.159575 2.526344 3.880849 4.955490 3.458900 19 H 2.192979 2.558195 3.441875 4.412684 2.957142 20 C 2.532836 3.509999 2.539159 3.444718 2.919415 21 H 3.298437 4.204228 2.956886 3.681189 3.441541 22 H 3.275309 4.183331 3.458923 4.318239 3.880945 23 O 2.638406 2.887115 3.431897 4.074543 2.942898 16 17 18 19 20 16 H 0.000000 17 C 3.444784 0.000000 18 H 4.318271 1.107256 0.000000 19 H 3.681469 1.104663 1.761584 0.000000 20 C 3.978283 1.543133 2.186155 2.185926 0.000000 21 H 4.412296 2.185931 2.900504 2.305701 1.104663 22 H 4.955586 2.186161 2.302638 2.900315 1.107253 23 O 3.264006 3.861206 4.048280 4.768134 4.299547 21 22 23 21 H 0.000000 22 H 1.761587 0.000000 23 O 5.298948 4.661392 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): 1.9950207 1.1153698 1.0207034 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 384.2359876742 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= -0.000198 0.000000 0.000130 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.798401085219E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-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 -0.006283968 -0.000003072 -0.001858520 2 8 -0.005798507 -0.002573052 -0.002487128 3 6 -0.037585375 0.012657251 0.034034004 4 6 -0.037607387 -0.012655372 0.034038414 5 1 -0.000549193 -0.000000629 -0.000330629 6 1 -0.000171161 -0.000000037 -0.000085764 7 1 0.001127696 -0.002797227 -0.000314476 8 1 0.001128117 0.002799342 -0.000315576 9 6 0.043669587 -0.013259835 -0.033430581 10 1 0.001204432 -0.000697907 -0.000776072 11 6 0.043695636 0.013262412 -0.033434154 12 1 0.001206210 0.000698174 -0.000776536 13 6 0.002091235 -0.002098079 0.001564694 14 1 -0.004221206 0.000980896 0.000697819 15 6 0.002092265 0.002098613 0.001568866 16 1 -0.004221380 -0.000979635 0.000698096 17 6 0.003059969 0.000241077 -0.000330697 18 1 -0.001766557 0.000031515 -0.000020026 19 1 0.001723022 -0.000589862 0.002198013 20 6 0.003059864 -0.000244345 -0.000331361 21 1 0.001723353 0.000588730 0.002197100 22 1 -0.001765704 -0.000031427 -0.000019429 23 8 -0.005810946 0.002572472 -0.002486055 ------------------------------------------------------------------- Cartesian Forces: Max 0.043695636 RMS 0.013258982 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401519 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57842 # 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 2.350777 0.000051 0.318465 2 8 0 1.705131 1.158415 -0.254968 3 6 0 0.442091 0.769023 -0.834410 4 6 0 0.442158 -0.769089 -0.834449 5 1 0 3.395981 0.000069 -0.018857 6 1 0 2.196057 0.000066 1.406144 7 1 0 0.377957 1.305189 -1.787514 8 1 0 0.378104 -1.305291 -1.787526 9 6 0 -0.878285 1.311948 0.150814 10 1 0 -0.851019 2.411075 0.175829 11 6 0 -0.878567 -1.312012 0.150618 12 1 0 -0.851525 -2.411141 0.175406 13 6 0 -0.625629 0.671727 1.472408 14 1 0 -0.329161 1.287207 2.310795 15 6 0 -0.625798 -0.672068 1.472301 16 1 0 -0.329475 -1.287750 2.310593 17 6 0 -2.119890 -0.771301 -0.578470 18 1 0 -2.112190 -1.150952 -1.618398 19 1 0 -3.052334 -1.155181 -0.128671 20 6 0 -2.119846 0.771648 -0.578180 21 1 0 -3.052134 1.155419 -0.127965 22 1 0 -2.112403 1.151702 -1.617959 23 8 0 1.705182 -1.158386 -0.254912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444816 0.000000 3 C 2.358712 1.443139 0.000000 4 C 2.358732 2.376168 1.538112 0.000000 5 H 1.098288 2.063126 3.159412 3.159410 0.000000 6 H 1.098628 2.083765 2.947503 2.947545 1.862913 7 H 3.167105 2.032641 1.095442 2.283656 3.733625 8 H 3.167105 3.190546 2.283703 1.095432 3.733596 9 C 3.489416 2.619593 1.734597 2.654247 4.474278 10 H 4.010596 2.879000 2.321433 3.578605 4.887521 11 C 3.489749 3.597639 2.654265 1.734773 4.474600 12 H 4.011116 4.411739 3.578632 2.321585 4.888045 13 C 3.262166 2.941621 2.543797 2.921937 4.341468 14 H 3.578857 3.276900 3.279582 3.836124 4.578284 15 C 3.262374 3.430358 2.921993 2.543824 4.341662 16 H 3.579212 4.087230 3.836231 3.279591 4.578628 17 C 4.624537 4.296423 3.000309 2.574805 5.597590 18 H 4.999432 4.665196 3.290181 2.699090 5.850071 19 H 5.543293 5.291706 4.051127 3.585897 6.551903 20 C 4.624479 3.858044 2.574720 3.000568 5.597546 21 H 5.543070 4.758960 3.585802 4.051287 6.551712 22 H 4.999601 4.053560 2.699228 3.290761 5.850272 23 O 1.444829 2.316801 2.376156 1.443137 2.063139 6 7 8 9 10 6 H 0.000000 7 H 3.899780 0.000000 8 H 3.899799 2.610480 0.000000 9 C 3.570499 2.309827 3.490790 0.000000 10 H 4.075698 2.566725 4.379141 1.099750 0.000000 11 C 3.570884 3.490695 2.309907 2.623960 3.723275 12 H 4.076320 4.379016 2.566709 3.723266 4.822215 13 C 2.901281 3.469229 3.942493 1.490077 2.181112 14 H 2.975207 4.158903 4.900765 2.228826 2.468501 15 C 2.901553 3.942519 3.469188 2.397164 3.352213 16 H 2.975703 4.900844 4.158793 3.424071 4.302387 17 C 4.812598 3.465954 2.826117 2.532463 3.508065 18 H 5.388291 3.501722 2.500797 3.273913 4.183042 19 H 5.588905 4.535645 3.813428 3.300201 4.201986 20 C 4.812473 2.825982 3.466403 1.537800 2.205940 21 H 5.588545 3.813405 4.536052 2.197234 2.552228 22 H 5.388347 2.500840 3.502597 2.162703 2.528791 23 O 2.083765 3.190548 2.032639 3.597424 4.411434 11 12 13 14 15 11 C 0.000000 12 H 1.099740 0.000000 13 C 2.397151 3.352211 0.000000 14 H 3.424055 4.302385 1.081480 0.000000 15 C 1.490056 2.181115 1.343795 2.151702 0.000000 16 H 2.228808 2.468515 2.151700 2.574956 1.081483 17 C 1.537797 2.205936 2.919118 3.973917 2.539256 18 H 2.162679 2.528850 3.883955 4.956043 3.462818 19 H 2.197239 2.552147 3.433649 4.396808 2.946961 20 C 2.532500 3.508087 2.539208 3.437808 2.919069 21 H 3.300033 4.201793 2.946706 3.657799 3.433317 22 H 3.274156 4.183278 3.462837 4.316644 3.884048 23 O 2.619888 2.879465 3.430106 4.086848 2.941638 16 17 18 19 20 16 H 0.000000 17 C 3.437876 0.000000 18 H 4.316683 1.107088 0.000000 19 H 3.658079 1.104144 1.761583 0.000000 20 C 3.973859 1.542949 2.185979 2.187296 0.000000 21 H 4.396420 2.187301 2.902453 2.310601 1.104144 22 H 4.956135 2.185985 2.302654 2.902268 1.107085 23 O 3.276946 3.858199 4.053575 4.759191 4.296553 21 22 23 21 H 0.000000 22 H 1.761587 0.000000 23 O 5.291678 4.665657 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): 2.0009939 1.1201192 1.0242109 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 384.6083100378 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= -0.000234 0.000000 0.000164 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.879897194880E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-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 -0.006503395 -0.000003325 -0.001819079 2 8 -0.006541024 -0.002471128 -0.002295361 3 6 -0.033684084 0.010381454 0.031013553 4 6 -0.033707683 -0.010380599 0.031020225 5 1 -0.000574407 -0.000000677 -0.000337426 6 1 -0.000196992 -0.000000036 -0.000086940 7 1 0.000685476 -0.002586790 -0.000057609 8 1 0.000685630 0.002588711 -0.000058367 9 6 0.040393987 -0.011966439 -0.029880608 10 1 0.001308196 -0.000649671 -0.000839880 11 6 0.040423239 0.011971065 -0.029887498 12 1 0.001310104 0.000650051 -0.000840416 13 6 0.001625326 -0.001492221 0.000538611 14 1 -0.004140723 0.000919883 0.000551973 15 6 0.001626698 0.001493283 0.000541849 16 1 -0.004140940 -0.000918664 0.000552165 17 6 0.003914841 0.000254543 -0.000234616 18 1 -0.001746177 -0.000029922 0.000045071 19 1 0.001823331 -0.000545626 0.002279458 20 6 0.003914215 -0.000258144 -0.000235271 21 1 0.001823478 0.000544360 0.002278340 22 1 -0.001745202 0.000029943 0.000045673 23 8 -0.006553895 0.002469950 -0.002293849 ------------------------------------------------------------------- Cartesian Forces: Max 0.040423239 RMS 0.012053572 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440191 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83626 # 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 2.348151 0.000050 0.317753 2 8 0 1.703077 1.157701 -0.255621 3 6 0 0.429530 0.772706 -0.822726 4 6 0 0.429587 -0.772773 -0.822762 5 1 0 3.393204 0.000066 -0.020468 6 1 0 2.195051 0.000065 1.405734 7 1 0 0.380283 1.293604 -1.787603 8 1 0 0.380430 -1.293697 -1.787618 9 6 0 -0.862943 1.307487 0.139665 10 1 0 -0.844625 2.408206 0.171762 11 6 0 -0.863213 -1.307549 0.139465 12 1 0 -0.845122 -2.408269 0.171337 13 6 0 -0.625087 0.671212 1.472433 14 1 0 -0.348483 1.291510 2.313273 15 6 0 -0.625256 -0.671551 1.472327 16 1 0 -0.348798 -1.292048 2.313072 17 6 0 -2.118161 -0.771199 -0.578528 18 1 0 -2.120356 -1.151263 -1.618066 19 1 0 -3.043600 -1.157640 -0.117703 20 6 0 -2.118117 0.771544 -0.578238 21 1 0 -3.043400 1.157871 -0.117003 22 1 0 -2.120565 1.152012 -1.617624 23 8 0 1.703124 -1.157671 -0.255564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443964 0.000000 3 C 2.361948 1.446289 0.000000 4 C 2.361973 2.381209 1.545480 0.000000 5 H 1.098421 2.062024 3.166063 3.166067 0.000000 6 H 1.098701 2.083808 2.946197 2.946241 1.862693 7 H 3.158846 2.028601 1.097609 2.281066 3.724741 8 H 3.158844 3.178957 2.281108 1.097600 3.724708 9 C 3.471632 2.600605 1.697843 2.631421 4.455308 10 H 4.001793 2.870054 2.299421 3.568098 4.878041 11 C 3.471953 3.580418 2.631437 1.697998 4.455616 12 H 4.002303 4.403607 3.568123 2.299557 4.878552 13 C 3.259431 2.939931 2.527900 2.909528 4.338877 14 H 3.594691 3.290292 3.272454 3.834237 4.595041 15 C 3.259638 3.428280 2.909592 2.527919 4.339070 16 H 3.595044 4.099956 3.834349 3.272458 4.595383 17 C 4.620182 4.292643 2.988981 2.559428 5.592980 18 H 5.004045 4.669712 3.291829 2.697772 5.854675 19 H 5.531803 5.283065 4.035583 3.564865 6.540809 20 C 4.620124 3.854183 2.559351 2.989231 5.592937 21 H 5.531581 4.748501 3.564778 4.035731 6.540619 22 H 5.004210 4.058981 2.697910 3.292397 5.854872 23 O 1.443977 2.315372 2.381192 1.446291 2.062036 6 7 8 9 10 6 H 0.000000 7 H 3.894101 0.000000 8 H 3.894120 2.587302 0.000000 9 C 3.558596 2.293504 3.467932 0.000000 10 H 4.069577 2.565511 4.363945 1.101339 0.000000 11 C 3.558970 3.467834 2.293576 2.615036 3.715942 12 H 4.070192 4.363820 2.565493 3.715934 4.816475 13 C 2.899666 3.467849 3.936988 1.495892 2.181076 14 H 2.993496 4.165127 4.902237 2.233718 2.465610 15 C 2.899937 3.937015 3.467811 2.397723 3.350298 16 H 2.993991 4.902314 4.165025 3.427189 4.303827 17 C 4.809983 3.459407 2.824511 2.532254 3.506201 18 H 5.393669 3.501330 2.510571 3.273554 4.183395 19 H 5.577150 4.529916 3.811970 3.301266 4.199349 20 C 4.809859 2.824378 3.459850 1.542103 2.205208 21 H 5.576792 3.811946 4.530316 2.200604 2.545846 22 H 5.393720 2.510613 3.502195 2.166530 2.531392 23 O 2.083809 3.178963 2.028599 3.580211 4.403307 11 12 13 14 15 11 C 0.000000 12 H 1.101330 0.000000 13 C 2.397708 3.350294 0.000000 14 H 3.427170 4.303825 1.080875 0.000000 15 C 1.495873 2.181079 1.342763 2.153463 0.000000 16 H 2.233703 2.465627 2.153462 2.583559 1.080878 17 C 1.542103 2.205204 2.918263 3.968506 2.538642 18 H 2.166507 2.531453 3.886956 4.956017 3.466407 19 H 2.200613 2.545766 3.423804 4.378543 2.934768 20 C 2.532294 3.506222 2.538593 3.429694 2.918214 21 H 3.301104 4.199158 2.934516 3.631346 3.423475 22 H 3.273795 4.183627 3.466421 4.314126 3.887047 23 O 2.600884 2.870505 3.428026 4.099574 2.939945 16 17 18 19 20 16 H 0.000000 17 C 3.429763 0.000000 18 H 4.314173 1.106839 0.000000 19 H 3.631624 1.103691 1.761679 0.000000 20 C 3.968447 1.542744 2.185963 2.188690 0.000000 21 H 4.378156 2.188695 2.904703 2.315511 1.103692 22 H 4.956103 2.185971 2.303275 2.904522 1.106836 23 O 3.290339 3.854334 4.058997 4.748726 4.292770 21 22 23 21 H 0.000000 22 H 1.761682 0.000000 23 O 5.283033 4.670165 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): 2.0072354 1.1252151 1.0279606 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 385.0160315809 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= -0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.952974553392E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-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 -0.006594080 -0.000003584 -0.001734310 2 8 -0.007097030 -0.002282856 -0.002051608 3 6 -0.028692466 0.007974512 0.026959641 4 6 -0.028716434 -0.007974343 0.026968043 5 1 -0.000588614 -0.000000728 -0.000336505 6 1 -0.000223804 -0.000000034 -0.000086469 7 1 0.000312864 -0.002323827 0.000103399 8 1 0.000312767 0.002325488 0.000102962 9 6 0.035836956 -0.010136642 -0.025516327 10 1 0.001362162 -0.000559502 -0.000856712 11 6 0.035868213 0.010143151 -0.025526031 12 1 0.001364179 0.000559983 -0.000857322 13 6 0.001100835 -0.001017964 -0.000322973 14 1 -0.003976087 0.000830593 0.000405591 15 6 0.001102697 0.001019560 -0.000320865 16 1 -0.003976318 -0.000829460 0.000405657 17 6 0.004660300 0.000240818 -0.000054103 18 1 -0.001670893 -0.000092431 0.000118051 19 1 0.001867974 -0.000471847 0.002293469 20 6 0.004658995 -0.000244726 -0.000054742 21 1 0.001867874 0.000470466 0.002292130 22 1 -0.001669814 0.000092358 0.000118622 23 8 -0.007110276 0.002281012 -0.002049599 ------------------------------------------------------------------- Cartesian Forces: Max 0.035868213 RMS 0.010492941 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655433 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09409 # 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 2.345075 0.000048 0.316973 2 8 0 1.700526 1.156950 -0.256288 3 6 0 0.417427 0.775865 -0.811218 4 6 0 0.417474 -0.775932 -0.811250 5 1 0 3.389918 0.000062 -0.022318 6 1 0 2.193719 0.000065 1.405265 7 1 0 0.381159 1.281668 -1.787064 8 1 0 0.381306 -1.281753 -1.787082 9 6 0 -0.847436 1.303252 0.128859 10 1 0 -0.837012 2.405461 0.167062 11 6 0 -0.847692 -1.303311 0.128655 12 1 0 -0.837497 -2.405522 0.166633 13 6 0 -0.624720 0.670807 1.472101 14 1 0 -0.369876 1.295986 2.315423 15 6 0 -0.624888 -0.671146 1.471995 16 1 0 -0.370192 -1.296518 2.315222 17 6 0 -2.115822 -0.771094 -0.578485 18 1 0 -2.129311 -1.151975 -1.617273 19 1 0 -3.033368 -1.160021 -0.105011 20 6 0 -2.115779 0.771437 -0.578195 21 1 0 -3.033169 1.160244 -0.104319 22 1 0 -2.129513 1.152724 -1.616828 23 8 0 1.700568 -1.156922 -0.256230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443085 0.000000 3 C 2.364431 1.448970 0.000000 4 C 2.364461 2.385422 1.551797 0.000000 5 H 1.098551 2.060868 3.171740 3.171751 0.000000 6 H 1.098766 2.083838 2.944465 2.944513 1.862494 7 H 3.150633 2.024737 1.099740 2.277553 3.716110 8 H 3.150627 3.167166 2.277588 1.099732 3.716071 9 C 3.453383 2.581056 1.661855 2.608986 4.435801 10 H 3.991762 2.859563 2.277331 3.556978 4.867109 11 C 3.453689 3.562931 2.608996 1.661984 4.436091 12 H 3.992259 4.394500 3.557001 2.277449 4.867604 13 C 3.256366 2.937759 2.512101 2.897052 4.335954 14 H 3.611677 3.304480 3.265924 3.832603 4.613079 15 C 3.256570 3.425849 2.897123 2.512111 4.336145 16 H 3.612029 4.113397 3.832720 3.265923 4.613419 17 C 4.614770 4.287852 2.977348 2.543971 5.587233 18 H 5.008852 4.674512 3.294263 2.697628 5.859433 19 H 5.518285 5.272664 4.019250 3.543247 6.527727 20 C 4.614714 3.849211 2.543905 2.977588 5.587192 21 H 5.518065 4.736134 3.543172 4.019386 6.527541 22 H 5.009011 4.064515 2.697765 3.294816 5.859626 23 O 1.443097 2.313872 2.385398 1.448976 2.060881 6 7 8 9 10 6 H 0.000000 7 H 3.888296 0.000000 8 H 3.888313 2.563420 0.000000 9 C 3.546285 2.276110 3.444254 0.000000 10 H 4.062562 2.562316 4.347243 1.102920 0.000000 11 C 3.546647 3.444150 2.276169 2.606563 3.708987 12 H 4.063168 4.347117 2.562292 3.708980 4.810984 13 C 2.897924 3.465126 3.930248 1.501295 2.181105 14 H 3.013274 4.170691 4.903015 2.238119 2.462642 15 C 2.898193 3.930277 3.465090 2.398289 3.348635 16 H 3.013766 4.903093 4.170595 3.430269 4.305480 17 C 4.806464 3.451001 2.820838 2.532203 3.504526 18 H 5.399216 3.500558 2.519697 3.274190 4.184405 19 H 5.563198 4.522183 3.808435 3.301622 4.196506 20 C 4.806340 2.820709 3.451438 1.546430 2.204697 21 H 5.562843 3.808413 4.522574 2.202782 2.539157 22 H 5.399260 2.519739 3.501410 2.171130 2.534201 23 O 2.083839 3.167177 2.024733 3.562734 4.394208 11 12 13 14 15 11 C 0.000000 12 H 1.102912 0.000000 13 C 2.398271 3.348629 0.000000 14 H 3.430249 4.305477 1.080272 0.000000 15 C 1.501279 2.181108 1.341952 2.155460 0.000000 16 H 2.238108 2.462661 2.155459 2.592503 1.080274 17 C 1.546434 2.204693 2.916739 3.961799 2.537192 18 H 2.171109 2.534263 3.889802 4.955222 3.469592 19 H 2.202796 2.539077 3.411861 4.357139 2.920055 20 C 2.532244 3.504546 2.537143 3.419994 2.916690 21 H 3.301468 4.196317 2.919807 3.600932 3.411535 22 H 3.274429 4.184633 3.469600 4.310388 3.889887 23 O 2.581316 2.859998 3.425592 4.113015 2.937768 16 17 18 19 20 16 H 0.000000 17 C 3.420064 0.000000 18 H 4.310442 1.106496 0.000000 19 H 3.601203 1.103328 1.761908 0.000000 20 C 3.961739 1.542531 2.186179 2.190069 0.000000 21 H 4.356754 2.190074 2.907292 2.320266 1.103329 22 H 4.955301 2.186188 2.304698 2.907117 1.106493 23 O 3.304527 3.849356 4.064534 4.736351 4.287975 21 22 23 21 H 0.000000 22 H 1.761912 0.000000 23 O 5.272627 4.674956 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): 2.0136852 1.1307370 1.0320117 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 385.4626211308 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= -0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.101542828257 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-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 -0.006509858 -0.000003839 -0.001590406 2 8 -0.007372504 -0.001985296 -0.001749436 3 6 -0.022618533 0.005463388 0.021800371 4 6 -0.022640917 -0.005463242 0.021809389 5 1 -0.000586856 -0.000000776 -0.000323778 6 1 -0.000251482 -0.000000035 -0.000083455 7 1 0.000027732 -0.002004631 0.000165330 8 1 0.000027439 0.002005995 0.000165153 9 6 0.029957422 -0.007763858 -0.020333201 10 1 0.001353946 -0.000426864 -0.000818341 11 6 0.029988619 0.007771718 -0.020344613 12 1 0.001356028 0.000427410 -0.000819012 13 6 0.000494855 -0.000638073 -0.000980024 14 1 -0.003708412 0.000705904 0.000265665 15 6 0.000497347 0.000640212 -0.000979206 16 1 -0.003708608 -0.000704900 0.000265565 17 6 0.005233525 0.000191894 0.000232176 18 1 -0.001530718 -0.000151088 0.000197012 19 1 0.001837751 -0.000364781 0.002220093 20 6 0.005231429 -0.000196078 0.000231537 21 1 0.001837352 0.000363322 0.002218542 22 1 -0.001529571 0.000150893 0.000197502 23 8 -0.007385983 0.001982724 -0.001746863 ------------------------------------------------------------------- Cartesian Forces: Max 0.029988619 RMS 0.008571841 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002174724 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35188 # 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 2.341328 0.000046 0.316103 2 8 0 1.697283 1.156171 -0.256976 3 6 0 0.406084 0.778352 -0.800133 4 6 0 0.406118 -0.778419 -0.800159 5 1 0 3.385880 0.000056 -0.024489 6 1 0 2.191846 0.000065 1.404711 7 1 0 0.380618 1.269139 -1.786285 8 1 0 0.380762 -1.269216 -1.786303 9 6 0 -0.831787 1.299478 0.118553 10 1 0 -0.827768 2.403069 0.161654 11 6 0 -0.832024 -1.299532 0.118342 12 1 0 -0.828239 -2.403126 0.161220 13 6 0 -0.624653 0.670498 1.471361 14 1 0 -0.394405 1.300649 2.317306 15 6 0 -0.624819 -0.670835 1.471255 16 1 0 -0.394722 -1.301174 2.317104 17 6 0 -2.112610 -0.771002 -0.578220 18 1 0 -2.139305 -1.153263 -1.615751 19 1 0 -3.021134 -1.162148 -0.089938 20 6 0 -2.112568 0.771343 -0.577930 21 1 0 -3.020939 1.162361 -0.089257 22 1 0 -2.139499 1.154009 -1.615303 23 8 0 1.697320 -1.156144 -0.256918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442165 0.000000 3 C 2.365780 1.450848 0.000000 4 C 2.365816 2.388471 1.556771 0.000000 5 H 1.098678 2.059614 3.175934 3.175952 0.000000 6 H 1.098823 2.083837 2.942110 2.942161 1.862346 7 H 3.142454 2.021176 1.101824 2.272793 3.707573 8 H 3.142444 3.155086 2.272820 1.101819 3.707530 9 C 3.434561 2.560811 1.627231 2.587295 4.415617 10 H 3.980144 2.847085 2.255466 3.545338 4.854272 11 C 3.434847 3.545242 2.587298 1.627329 4.415886 12 H 3.980625 4.384261 3.545357 2.255562 4.854747 13 C 3.252871 2.935033 2.496745 2.884727 4.332602 14 H 3.630512 3.320085 3.260675 3.831703 4.633153 15 C 3.253073 3.422995 2.884807 2.496744 4.332789 16 H 3.630860 4.128065 3.831825 3.260666 4.633488 17 C 4.607808 4.281645 2.965395 2.528498 5.579834 18 H 5.013806 4.679654 3.297784 2.699051 5.864293 19 H 5.501959 5.259844 4.001967 3.521039 6.511899 20 C 4.607753 3.842665 2.528445 2.965624 5.579796 21 H 5.501745 4.721206 3.520979 4.002090 6.511718 22 H 5.013958 4.070130 2.699188 3.298318 5.864479 23 O 1.442177 2.312314 2.388440 1.450858 2.059626 6 7 8 9 10 6 H 0.000000 7 H 3.882467 0.000000 8 H 3.882483 2.538355 0.000000 9 C 3.533416 2.258153 3.420079 0.000000 10 H 4.054342 2.557432 4.329060 1.104440 0.000000 11 C 3.533764 3.419967 2.258195 2.599010 3.702857 12 H 4.054936 4.328931 2.557397 3.702852 4.806195 13 C 2.895961 3.461387 3.922464 1.506190 2.181374 14 H 3.035299 4.176256 4.903540 2.241834 2.459669 15 C 2.896228 3.922496 3.461350 2.398911 3.347407 16 H 3.035789 4.903617 4.176164 3.433372 4.307542 17 C 4.801552 3.440608 2.815064 2.532368 3.503279 18 H 5.404834 3.499589 2.528492 3.276180 4.186501 19 H 5.546158 4.512280 3.802896 3.300956 4.193438 20 C 4.801429 2.814942 3.441038 1.550619 2.204592 21 H 5.545809 3.802880 4.512659 2.203264 2.532254 22 H 5.404870 2.528534 3.500425 2.176587 2.537393 23 O 2.083839 3.155101 2.021170 3.545058 4.383979 11 12 13 14 15 11 C 0.000000 12 H 1.104433 0.000000 13 C 2.398892 3.347399 0.000000 14 H 3.433351 4.307536 1.079689 0.000000 15 C 1.506177 2.181377 1.341333 2.157694 0.000000 16 H 2.241827 2.459689 2.157693 2.601823 1.079690 17 C 1.550626 2.204588 2.914227 3.953232 2.534542 18 H 2.176570 2.537455 3.892369 4.953312 3.472177 19 H 2.203283 2.532172 3.396963 4.331270 2.901902 20 C 2.532412 3.503298 2.534493 3.408027 2.914179 21 H 3.300812 4.193253 2.901662 3.565018 3.396645 22 H 3.276412 4.186723 3.472180 4.304913 3.892448 23 O 2.561047 2.847499 3.422736 4.127683 2.935036 16 17 18 19 20 16 H 0.000000 17 C 3.408097 0.000000 18 H 4.304974 1.106032 0.000000 19 H 3.565279 1.103100 1.762330 0.000000 20 C 3.953169 1.542345 2.186754 2.191350 0.000000 21 H 4.330888 2.191355 2.910253 2.324508 1.103101 22 H 4.953382 2.186763 2.307272 2.910086 1.106029 23 O 3.320129 3.842803 4.070151 4.721411 4.281764 21 22 23 21 H 0.000000 22 H 1.762334 0.000000 23 O 5.259804 4.680085 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): 2.0202255 1.1368259 1.0364656 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 385.9535889523 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 0.000283 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.106511409109 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-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 -0.006168063 -0.000004050 -0.001361698 2 8 -0.007217541 -0.001542640 -0.001377576 3 6 -0.015609750 0.002952444 0.015527960 4 6 -0.015627782 -0.002951257 0.015535736 5 1 -0.000560252 -0.000000811 -0.000291502 6 1 -0.000279341 -0.000000045 -0.000076244 7 1 -0.000152744 -0.001616149 0.000130711 8 1 -0.000153128 0.001617224 0.000130674 9 6 0.022817541 -0.004906543 -0.014428023 10 1 0.001266540 -0.000256117 -0.000714024 11 6 0.022845558 0.004914720 -0.014439312 12 1 0.001268601 0.000256662 -0.000714712 13 6 -0.000223206 -0.000323861 -0.001371693 14 1 -0.003304301 0.000533333 0.000139006 15 6 -0.000219998 0.000326544 -0.001372229 16 1 -0.003304394 -0.000532505 0.000138725 17 6 0.005534405 0.000096243 0.000655002 18 1 -0.001309628 -0.000197489 0.000278709 19 1 0.001703056 -0.000220263 0.002026619 20 6 0.005531531 -0.000100683 0.000654282 21 1 0.001702337 0.000218802 0.002024912 22 1 -0.001308490 0.000197140 0.000279058 23 8 -0.007230951 0.001539301 -0.001374380 ------------------------------------------------------------------- Cartesian Forces: Max 0.022845558 RMS 0.006329825 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003328892 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60955 # 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 2.336488 0.000042 0.315121 2 8 0 1.693010 1.155412 -0.257687 3 6 0 0.396156 0.779876 -0.790151 4 6 0 0.396177 -0.779941 -0.790173 5 1 0 3.380645 0.000048 -0.027067 6 1 0 2.188927 0.000064 1.404037 7 1 0 0.378680 1.255790 -1.785950 8 1 0 0.378820 -1.255857 -1.785969 9 6 0 -0.816081 1.296668 0.109125 10 1 0 -0.816105 2.401493 0.155461 11 6 0 -0.816297 -1.296715 0.108905 12 1 0 -0.816556 -2.401545 0.155020 13 6 0 -0.625231 0.670291 1.470119 14 1 0 -0.423995 1.305387 2.319106 15 6 0 -0.625393 -0.670626 1.470012 16 1 0 -0.424312 -1.305906 2.318900 17 6 0 -2.107991 -0.770973 -0.577413 18 1 0 -2.150681 -1.155450 -1.612923 19 1 0 -3.006098 -1.163564 -0.071346 20 6 0 -2.107952 0.771310 -0.577124 21 1 0 -3.005910 1.163763 -0.070684 22 1 0 -2.150865 1.156192 -1.612471 23 8 0 1.693038 -1.155387 -0.257626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441198 0.000000 3 C 2.365303 1.451336 0.000000 4 C 2.365344 2.389751 1.559817 0.000000 5 H 1.098798 2.058194 3.177673 3.177697 0.000000 6 H 1.098869 2.083768 2.938809 2.938863 1.862325 7 H 3.134392 2.018199 1.103818 2.266292 3.698966 8 H 3.134378 3.142763 2.266311 1.103815 3.698917 9 C 3.415020 2.539693 1.595396 2.567218 4.394574 10 H 3.966270 2.831796 2.234592 3.533465 4.838695 11 C 3.415283 3.527597 2.567212 1.595460 4.394816 12 H 3.966729 4.372664 3.533477 2.234661 4.839143 13 C 3.248851 2.931705 2.482753 2.873215 4.328722 14 H 3.652417 3.338273 3.258265 3.832609 4.656579 15 C 3.249048 3.419701 2.873301 2.482739 4.328903 16 H 3.652759 4.144869 3.832735 3.258247 4.656906 17 C 4.598312 4.273265 2.953159 2.513207 5.569783 18 H 5.018685 4.685159 3.302850 2.702668 5.869045 19 H 5.481474 5.243471 3.983588 3.498479 6.492029 20 C 4.598261 3.833652 2.513168 2.953377 5.569749 21 H 5.481269 4.702648 3.498436 3.983698 6.491858 22 H 5.018828 4.075637 2.702802 3.303364 5.869223 23 O 1.441209 2.310800 2.389714 1.451349 2.058205 6 7 8 9 10 6 H 0.000000 7 H 3.876836 0.000000 8 H 3.876850 2.511646 0.000000 9 C 3.519665 2.240633 3.396256 0.000000 10 H 4.044258 2.551318 4.309664 1.105797 0.000000 11 C 3.519996 3.396134 2.240653 2.593383 3.698501 12 H 4.044835 4.309530 2.551268 3.698497 4.803038 13 C 2.893623 3.457258 3.914112 1.510323 2.182160 14 H 3.060813 4.183089 4.904705 2.244509 2.456941 15 C 2.893886 3.914145 3.457218 2.399712 3.346989 16 H 3.061298 4.904781 4.182999 3.436564 4.310311 17 C 4.794178 3.428099 2.807125 2.532885 3.502944 18 H 5.410125 3.498812 2.537401 3.280166 4.190480 19 H 5.524406 4.499984 3.795539 3.298710 4.190124 20 C 4.794057 2.807013 3.428520 1.554307 2.205231 21 H 5.524068 3.795532 4.500352 2.201215 2.525542 22 H 5.410152 2.537442 3.499627 2.182952 2.541248 23 O 2.083770 3.142783 2.018192 3.527429 4.372395 11 12 13 14 15 11 C 0.000000 12 H 1.105792 0.000000 13 C 2.399692 3.346978 0.000000 14 H 3.436543 4.310303 1.079177 0.000000 15 C 1.510313 2.182161 1.340917 2.160127 0.000000 16 H 2.244507 2.456960 2.160128 2.611293 1.079177 17 C 1.554320 2.205227 2.910018 3.941692 2.529845 18 H 2.182940 2.541312 3.894288 4.949547 3.473622 19 H 2.201237 2.525457 3.377524 4.298516 2.878633 20 C 2.532930 3.502963 2.529797 3.392506 2.909970 21 H 3.298577 4.189944 2.878406 3.521000 3.377216 22 H 3.280391 4.190692 3.473618 4.296701 3.894359 23 O 2.539898 2.832181 3.419441 4.144489 2.931698 16 17 18 19 20 16 H 0.000000 17 C 3.392573 0.000000 18 H 4.296768 1.105408 0.000000 19 H 3.521244 1.103098 1.763026 0.000000 20 C 3.941627 1.542283 2.187947 2.192308 0.000000 21 H 4.298142 2.192313 2.913532 2.327327 1.103100 22 H 4.949605 2.187956 2.311643 2.913376 1.105405 23 O 3.338310 3.833779 4.075661 4.702834 4.273379 21 22 23 21 H 0.000000 22 H 1.763029 0.000000 23 O 5.243427 4.685573 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): 2.0265197 1.1437179 1.0414839 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 386.4940018897 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= -0.000464 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.110043368726 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-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 -0.005420550 -0.000004111 -0.001003959 2 8 -0.006372757 -0.000910537 -0.000924824 3 6 -0.008241183 0.000753059 0.008406564 4 6 -0.008251825 -0.000749516 0.008410674 5 1 -0.000492296 -0.000000806 -0.000224368 6 1 -0.000304138 -0.000000073 -0.000061697 7 1 -0.000209601 -0.001135835 0.000016074 8 1 -0.000209916 0.001136723 0.000015997 9 6 0.014829193 -0.001830270 -0.008207936 10 1 0.001076035 -0.000066734 -0.000531188 11 6 0.014850125 0.001837225 -0.008216703 12 1 0.001077921 0.000067177 -0.000531803 13 6 -0.001074375 -0.000059281 -0.001396508 14 1 -0.002708272 0.000295729 0.000029529 15 6 -0.001070469 0.000062448 -0.001398239 16 1 -0.002708158 -0.000295104 0.000029096 17 6 0.005374002 -0.000055933 0.001241526 18 1 -0.000984383 -0.000213745 0.000354750 19 1 0.001419934 -0.000041250 0.001660168 20 6 0.005370635 0.000051221 0.001240520 21 1 0.001418953 0.000039937 0.001658469 22 1 -0.000983380 0.000213215 0.000354869 23 8 -0.006385495 0.000906459 -0.000921012 ------------------------------------------------------------------- Cartesian Forces: Max 0.014850125 RMS 0.003947775 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006052670 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86675 # 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 2.329839 0.000037 0.314111 2 8 0 1.687281 1.154913 -0.258370 3 6 0 0.389199 0.780014 -0.783432 4 6 0 0.389211 -0.780072 -0.783451 5 1 0 3.373552 0.000035 -0.029754 6 1 0 2.183691 0.000063 1.403251 7 1 0 0.375689 1.242301 -1.787564 8 1 0 0.375826 -1.242353 -1.787587 9 6 0 -0.800793 1.295975 0.101585 10 1 0 -0.800796 2.401739 0.148829 11 6 0 -0.800987 -1.296014 0.101355 12 1 0 -0.801219 -2.401784 0.148380 13 6 0 -0.627483 0.670229 1.468296 14 1 0 -0.461363 1.309421 2.321388 15 6 0 -0.627640 -0.670559 1.468187 16 1 0 -0.461675 -1.309931 2.321174 17 6 0 -2.100980 -0.771154 -0.575119 18 1 0 -2.163290 -1.158986 -1.607511 19 1 0 -2.987628 -1.163062 -0.047969 20 6 0 -2.100945 0.771484 -0.574832 21 1 0 -2.987455 1.163241 -0.047333 22 1 0 -2.163460 1.159717 -1.607059 23 8 0 1.687297 -1.154893 -0.258304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440262 0.000000 3 C 2.362002 1.449572 0.000000 4 C 2.362044 2.388486 1.560086 0.000000 5 H 1.098899 2.056579 3.175337 3.175361 0.000000 6 H 1.098901 2.083527 2.934299 2.934354 1.862598 7 H 3.127134 2.016519 1.105519 2.257968 3.690570 8 H 3.127114 3.131343 2.257981 1.105519 3.690511 9 C 3.394920 2.517932 1.570208 2.551346 4.372856 10 H 3.949224 2.812634 2.217023 3.522667 4.819258 11 C 3.395156 3.511114 2.551330 1.570239 4.373066 12 H 3.949650 4.359836 3.522671 2.217067 4.819666 13 C 3.244542 2.928212 2.473050 2.864857 4.324534 14 H 3.678921 3.360906 3.262458 3.837901 4.684968 15 C 3.244730 3.416461 2.864945 2.473025 4.324703 16 H 3.679249 4.165035 3.838026 3.262431 4.685279 17 C 4.584498 4.261571 2.941174 2.498906 5.555416 18 H 5.022368 4.690545 3.309687 2.708859 5.872757 19 H 5.455215 5.222266 3.964772 3.477163 6.466664 20 C 4.584453 3.820710 2.498881 2.941382 5.555390 21 H 5.455026 4.679505 3.477139 3.964872 6.466511 22 H 5.022499 4.080097 2.708985 3.310172 5.872926 23 O 1.440272 2.309806 2.388448 1.449585 2.056588 6 7 8 9 10 6 H 0.000000 7 H 3.872122 0.000000 8 H 3.872134 2.484655 0.000000 9 C 3.504407 2.226180 3.375872 0.000000 10 H 4.030978 2.545198 4.291102 1.106773 0.000000 11 C 3.504718 3.375741 2.226179 2.591989 3.698058 12 H 4.031532 4.290961 2.545129 3.698055 4.803523 13 C 2.890684 3.454598 3.907093 1.513107 2.183840 14 H 3.090907 4.193882 4.908779 2.245644 2.455277 15 C 2.890939 3.907124 3.454556 2.401008 3.348090 16 H 3.091380 4.908849 4.193792 3.439814 4.313998 17 C 4.781958 3.414368 2.797619 2.534055 3.504544 18 H 5.413347 3.499287 2.546859 3.286980 4.197604 19 H 5.495584 4.485963 3.787530 3.294158 4.186738 20 C 4.781842 2.797517 3.414778 1.556607 2.207216 21 H 5.495264 3.787531 4.486316 2.195743 2.520681 22 H 5.413362 2.546896 3.500072 2.189724 2.546098 23 O 2.083529 3.131372 2.016510 3.510963 4.359586 11 12 13 14 15 11 C 0.000000 12 H 1.106770 0.000000 13 C 2.400988 3.348078 0.000000 14 H 3.439794 4.313990 1.078855 0.000000 15 C 1.513100 2.183840 1.340788 2.162388 0.000000 16 H 2.245645 2.455294 2.162389 2.619352 1.078855 17 C 1.556623 2.207212 2.902469 3.925161 2.521101 18 H 2.189720 2.546163 3.894268 4.942250 3.472276 19 H 2.195763 2.520590 3.351165 4.255472 2.847953 20 C 2.534101 3.504563 2.521055 3.371305 2.902421 21 H 3.294038 4.186567 2.847747 3.466028 3.350874 22 H 3.287191 4.197804 3.472266 4.283951 3.894328 23 O 2.518100 2.812977 3.416200 4.164660 2.928187 16 17 18 19 20 16 H 0.000000 17 C 3.371367 0.000000 18 H 4.284023 1.104595 0.000000 19 H 3.466244 1.103461 1.764008 0.000000 20 C 3.925092 1.542638 2.190212 2.192319 0.000000 21 H 4.255111 2.192324 2.916529 2.326304 1.103462 22 H 4.942292 2.190221 2.318703 2.916388 1.104592 23 O 3.360927 3.820820 4.080122 4.679661 4.261678 21 22 23 21 H 0.000000 22 H 1.764009 0.000000 23 O 5.222218 4.690937 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): 2.0313816 1.1516008 1.0471584 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 387.0624065463 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= -0.000580 0.000000 0.000476 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.112167828573 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-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 -0.004071267 -0.000003777 -0.000470941 2 8 -0.004480773 -0.000131690 -0.000437461 3 6 -0.002233315 -0.000410933 0.001726036 4 6 -0.002235985 0.000417299 0.001725047 5 1 -0.000358389 -0.000000705 -0.000097568 6 1 -0.000313355 -0.000000119 -0.000035010 7 1 -0.000134672 -0.000565996 -0.000118918 8 1 -0.000134757 0.000566928 -0.000119213 9 6 0.007451584 0.000589540 -0.002941727 10 1 0.000765852 0.000076628 -0.000277297 11 6 0.007463011 -0.000585213 -0.002946406 12 1 0.000767344 -0.000076362 -0.000277705 13 6 -0.001930586 0.000134710 -0.000934626 14 1 -0.001870056 0.000004078 -0.000069820 15 6 -0.001926297 -0.000131334 -0.000936904 16 1 -0.001869624 -0.000003648 -0.000070252 17 6 0.004398984 -0.000230185 0.001888454 18 1 -0.000551272 -0.000162476 0.000394549 19 1 0.000955468 0.000121243 0.001076638 20 6 0.004396012 0.000225203 0.001886821 21 1 0.000954460 -0.000122166 0.001075284 22 1 -0.000550584 0.000161781 0.000394341 23 8 -0.004491782 0.000127193 -0.000433324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007463011 RMS 0.001987474 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 = 0.000003542 at pt 33 Maximum DWI gradient std dev = 0.012519403 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12199 # 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 2.321379 0.000028 0.313760 2 8 0 1.681011 1.155256 -0.258954 3 6 0 0.387128 0.779226 -0.784277 4 6 0 0.387137 -0.779265 -0.784302 5 1 0 3.365219 0.000016 -0.029870 6 1 0 2.173941 0.000058 1.402767 7 1 0 0.373612 1.233332 -1.793064 8 1 0 0.373749 -1.233352 -1.793101 9 6 0 -0.787401 1.298462 0.097454 10 1 0 -0.782417 2.404601 0.143877 11 6 0 -0.787573 -1.298493 0.097215 12 1 0 -0.782800 -2.404640 0.143419 13 6 0 -0.633364 0.670333 1.466406 14 1 0 -0.504079 1.310612 2.324894 15 6 0 -0.633509 -0.670655 1.466291 16 1 0 -0.504373 -1.311112 2.324669 17 6 0 -2.091553 -0.771764 -0.569559 18 1 0 -2.173840 -1.162961 -1.598372 19 1 0 -2.968781 -1.159604 -0.022814 20 6 0 -2.091524 0.772081 -0.569277 21 1 0 -2.968627 1.159758 -0.022214 22 1 0 -2.173994 1.163669 -1.597926 23 8 0 1.681006 -1.155245 -0.258881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439662 0.000000 3 C 2.356727 1.446200 0.000000 4 C 2.356763 2.385890 1.558490 0.000000 5 H 1.098946 2.055144 3.169436 3.169451 0.000000 6 H 1.098942 2.082974 2.929669 2.929724 1.863221 7 H 3.123067 2.017146 1.106367 2.251295 3.685055 8 H 3.123036 3.125378 2.251305 1.106368 3.684979 9 C 3.375979 2.498117 1.557746 2.544402 4.352749 10 H 3.929934 2.791346 2.207068 3.516586 4.797405 11 C 3.376186 3.498806 2.544378 1.557759 4.352925 12 H 3.930315 4.348003 3.516582 2.207094 4.797756 13 C 3.241667 2.927174 2.473627 2.865038 4.321670 14 H 3.707493 3.387480 3.277738 3.850838 4.715299 15 C 3.241837 3.415761 2.865119 2.473597 4.321820 16 H 3.707792 4.187360 3.850951 3.277706 4.715576 17 C 4.566167 4.247601 2.931813 2.487986 5.537442 18 H 5.021533 4.693405 3.315629 2.714505 5.873150 19 H 5.426216 5.199509 3.949811 3.462182 6.439280 20 C 4.566130 3.804621 2.487969 2.932008 5.537426 21 H 5.426051 4.655663 3.462172 3.949904 6.439151 22 H 5.021652 4.080929 2.714621 3.316077 5.873310 23 O 1.439670 2.310501 2.385862 1.446211 2.055151 6 7 8 9 10 6 H 0.000000 7 H 3.869817 0.000000 8 H 3.869827 2.466685 0.000000 9 C 3.487010 2.219515 3.366385 0.000000 10 H 4.013313 2.541655 4.280573 1.107124 0.000000 11 C 3.487301 3.366250 2.219506 2.596955 3.703392 12 H 4.013832 4.280432 2.541580 3.703390 4.809242 13 C 2.886915 3.457616 3.906748 1.514035 2.186089 14 H 3.120843 4.211163 4.919372 2.245420 2.455834 15 C 2.887156 3.906770 3.457576 2.403085 3.350844 16 H 3.121288 4.919428 4.211077 3.442450 4.317370 17 C 4.762375 3.405057 2.790669 2.536051 3.508864 18 H 5.409496 3.502804 2.555990 3.294942 4.207017 19 H 5.461198 4.475658 3.783102 3.288612 4.184678 20 C 4.762265 2.790574 3.405449 1.556389 2.210763 21 H 5.460905 3.783105 4.475992 2.188906 2.521257 22 H 5.409500 2.556018 3.503541 2.194339 2.551524 23 O 2.082975 3.125427 2.017139 3.498669 4.347778 11 12 13 14 15 11 C 0.000000 12 H 1.107123 0.000000 13 C 2.403069 3.350834 0.000000 14 H 3.442434 4.317363 1.078737 0.000000 15 C 1.514030 2.186089 1.340988 2.163185 0.000000 16 H 2.245421 2.455846 2.163187 2.621724 1.078737 17 C 1.556404 2.210759 2.889829 3.903104 2.506152 18 H 2.194338 2.551587 3.889332 4.929370 3.465133 19 H 2.188919 2.521163 3.319732 4.205764 2.812472 20 C 2.536095 3.508882 2.506111 3.344582 2.889781 21 H 3.288504 4.184521 2.812291 3.406710 3.319463 22 H 3.295134 4.207200 3.465119 4.265997 3.889378 23 O 2.498241 2.791626 3.415503 4.186997 2.927120 16 17 18 19 20 16 H 0.000000 17 C 3.344636 0.000000 18 H 4.266066 1.103750 0.000000 19 H 3.406895 1.104029 1.764745 0.000000 20 C 3.903033 1.543845 2.193217 2.190800 0.000000 21 H 4.205426 2.190805 2.917360 2.319362 1.104030 22 H 4.929394 2.193225 2.326630 2.917235 1.103748 23 O 3.387464 3.804705 4.080948 4.655778 4.247696 21 22 23 21 H 0.000000 22 H 1.764745 0.000000 23 O 5.199456 4.693765 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): 2.0322317 1.1593738 1.0526184 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 387.5230196571 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= -0.000621 0.000000 0.000614 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.113278753198 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002373670 -0.000002894 0.000123054 2 8 -0.001955774 0.000287034 -0.000240058 3 6 0.000044121 -0.000199271 -0.001409182 4 6 0.000044011 0.000206031 -0.001412529 5 1 -0.000180464 -0.000000494 0.000068458 6 1 -0.000284800 -0.000000134 -0.000000533 7 1 -0.000016823 -0.000113331 -0.000151063 8 1 -0.000016772 0.000114354 -0.000151470 9 6 0.003200275 0.000959169 -0.000590846 10 1 0.000421308 0.000071676 -0.000071147 11 6 0.003205539 -0.000957010 -0.000592994 12 1 0.000422314 -0.000071496 -0.000071317 13 6 -0.002085758 0.000170129 -0.000246761 14 1 -0.000988335 -0.000159894 -0.000141136 15 6 -0.002081737 -0.000167188 -0.000248570 16 1 -0.000987655 0.000160116 -0.000141308 17 6 0.002525139 -0.000251683 0.001960804 18 1 -0.000177316 -0.000044704 0.000316041 19 1 0.000452235 0.000117125 0.000481933 20 6 0.002523714 0.000246898 0.001958621 21 1 0.000451562 -0.000117570 0.000481151 22 1 -0.000176956 0.000044002 0.000315584 23 8 -0.001964156 -0.000290866 -0.000236732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205539 RMS 0.001035069 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 = 0.000000571 at pt 24 Maximum DWI gradient std dev = 0.022120225 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37516 # 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 2.312358 0.000015 0.315896 2 8 0 1.677196 1.156009 -0.260575 3 6 0 0.388254 0.778967 -0.791534 4 6 0 0.388261 -0.778975 -0.791575 5 1 0 3.358435 -0.000009 -0.020828 6 1 0 2.156820 0.000050 1.403881 7 1 0 0.374073 1.231828 -1.800891 8 1 0 0.374210 -1.231790 -1.800955 9 6 0 -0.776065 1.301481 0.095483 10 1 0 -0.764465 2.407607 0.141576 11 6 0 -0.776216 -1.301503 0.095236 12 1 0 -0.764797 -2.407639 0.141112 13 6 0 -0.642629 0.670450 1.465451 14 1 0 -0.544122 1.309653 2.328627 15 6 0 -0.642755 -0.670758 1.465330 16 1 0 -0.544375 -1.310138 2.328389 17 6 0 -2.083030 -0.772568 -0.560868 18 1 0 -2.180087 -1.164662 -1.587434 19 1 0 -2.954277 -1.156625 -0.001428 20 6 0 -2.083006 0.772862 -0.560600 21 1 0 -2.954143 1.156756 -0.000874 22 1 0 -2.180220 1.165327 -1.587007 23 8 0 1.677163 -1.156009 -0.260493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439469 0.000000 3 C 2.352732 1.444109 0.000000 4 C 2.352758 2.384843 1.557942 0.000000 5 H 1.098936 2.054366 3.165876 3.165877 0.000000 6 H 1.099046 2.082473 2.924788 2.924844 1.863779 7 H 3.123316 2.019022 1.106384 2.249944 3.686796 8 H 3.123271 3.126040 2.249950 1.106384 3.686697 9 C 3.358683 2.483229 1.554174 2.543781 4.336069 10 H 3.910720 2.773073 2.202709 3.514805 4.777164 11 C 3.358858 3.490729 2.543758 1.554180 4.336207 12 H 3.911040 4.338695 3.514800 2.202725 4.777442 13 C 3.240820 2.931983 2.483642 2.873628 4.320539 14 H 3.731717 3.414941 3.299448 3.868768 4.739736 15 C 3.240961 3.420234 2.873694 2.483611 4.320659 16 H 3.731964 4.209512 3.868860 3.299412 4.739956 17 C 4.548081 4.236613 2.927066 2.482045 5.522503 18 H 5.016094 4.693048 3.317759 2.716350 5.872470 19 H 5.401477 5.183239 3.942499 3.455360 6.417824 20 C 4.548051 3.791561 2.482034 2.927235 5.522496 21 H 5.401336 4.638614 3.455356 3.942578 6.417721 22 H 5.016200 4.079114 2.716452 3.318149 5.872617 23 O 1.439475 2.312018 2.384833 1.444117 2.054374 6 7 8 9 10 6 H 0.000000 7 H 3.868595 0.000000 8 H 3.868605 2.463618 0.000000 9 C 3.465176 2.218987 3.367057 0.000000 10 H 3.990445 2.540060 4.279629 1.107148 0.000000 11 C 3.465442 3.366931 2.218982 2.602983 3.709418 12 H 3.990915 4.279500 2.539996 3.709418 4.815247 13 C 2.879261 3.466673 3.914318 1.514206 2.187512 14 H 3.140908 4.231082 4.935151 2.245172 2.457081 15 C 2.879476 3.914329 3.466640 2.404990 3.353129 16 H 3.141300 4.935189 4.231006 3.443850 4.318822 17 C 4.736403 3.404793 2.790471 2.537840 3.513625 18 H 5.395673 3.508912 2.564084 3.299295 4.213617 19 H 5.425505 4.474448 3.784544 3.285769 4.185627 20 C 4.736301 2.790378 3.405147 1.554984 2.214496 21 H 5.425242 3.784536 4.474748 2.185007 2.525789 22 H 5.395666 2.564095 3.509567 2.195670 2.556487 23 O 2.082471 3.126122 2.019023 3.490602 4.338499 11 12 13 14 15 11 C 0.000000 12 H 1.107147 0.000000 13 C 2.404980 3.353123 0.000000 14 H 3.443840 4.318817 1.078590 0.000000 15 C 1.514202 2.187511 1.341208 2.162646 0.000000 16 H 2.245172 2.457087 2.162647 2.619791 1.078590 17 C 1.554995 2.214492 2.874548 3.879828 2.488019 18 H 2.195668 2.556542 3.879629 4.912652 3.453505 19 H 2.185014 2.525704 3.291451 4.161794 2.780392 20 C 2.537875 3.513640 2.487982 3.317219 2.874501 21 H 3.285671 4.185488 2.780234 3.355318 3.291212 22 H 3.299457 4.213776 3.453490 4.246156 3.879661 23 O 2.483300 2.773271 3.419981 4.209173 2.931885 16 17 18 19 20 16 H 0.000000 17 C 3.317265 0.000000 18 H 4.246220 1.103175 0.000000 19 H 3.355479 1.104329 1.764894 0.000000 20 C 3.879759 1.545431 2.194952 2.189682 0.000000 21 H 4.161492 2.189685 2.916387 2.313380 1.104330 22 H 4.912662 2.194959 2.329989 2.916279 1.103174 23 O 3.414864 3.791610 4.079121 4.638680 4.236683 21 22 23 21 H 0.000000 22 H 1.764893 0.000000 23 O 5.183173 4.693362 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): 2.0299657 1.1649060 1.0565650 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 387.7795108160 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 0.000714 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.113820525858 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-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 -0.001097267 -0.000001801 0.000535297 2 8 -0.000218957 0.000044335 -0.000502051 3 6 0.000225636 -0.000016161 -0.000966312 4 6 0.000224957 0.000020769 -0.000968696 5 1 -0.000065666 -0.000000286 0.000173601 6 1 -0.000228342 -0.000000107 0.000010020 7 1 0.000011438 0.000006088 -0.000072632 8 1 0.000011385 -0.000005386 -0.000072921 9 6 0.001183565 0.000246693 -0.000121492 10 1 0.000163114 0.000002613 -0.000011325 11 6 0.001186104 -0.000245584 -0.000122402 12 1 0.000163720 -0.000002430 -0.000011372 13 6 -0.001128111 0.000107739 0.000068838 14 1 -0.000396338 -0.000115912 -0.000148414 15 6 -0.001125223 -0.000105856 0.000067878 16 1 -0.000395741 0.000115890 -0.000148288 17 6 0.000758923 -0.000110231 0.001073961 18 1 -0.000053577 0.000008166 0.000153971 19 1 0.000149787 0.000027541 0.000169239 20 6 0.000758841 0.000106731 0.001071867 21 1 0.000149414 -0.000027687 0.000168768 22 1 -0.000053301 -0.000008690 0.000153502 23 8 -0.000224360 -0.000046431 -0.000501036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186104 RMS 0.000446726 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032167278 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63022 # 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 2.300890 -0.000005 0.326073 2 8 0 1.679491 1.154939 -0.267915 3 6 0 0.390353 0.779004 -0.798021 4 6 0 0.390349 -0.778964 -0.798086 5 1 0 3.354859 -0.000042 0.014789 6 1 0 2.118209 0.000027 1.410175 7 1 0 0.374198 1.232779 -1.806816 8 1 0 0.374312 -1.232655 -1.806920 9 6 0 -0.768223 1.302385 0.094430 10 1 0 -0.752034 2.408462 0.140256 11 6 0 -0.768348 -1.302396 0.094179 12 1 0 -0.752293 -2.408483 0.139790 13 6 0 -0.650794 0.670507 1.465616 14 1 0 -0.573933 1.309299 2.331027 15 6 0 -0.650889 -0.670797 1.465490 16 1 0 -0.574118 -1.309764 2.330779 17 6 0 -2.079126 -0.773070 -0.552359 18 1 0 -2.186288 -1.165049 -1.577602 19 1 0 -2.945582 -1.155835 0.015611 20 6 0 -2.079098 0.773328 -0.552124 21 1 0 -2.945470 1.155953 0.016071 22 1 0 -2.186368 1.165630 -1.577230 23 8 0 1.679421 -1.154953 -0.267843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439741 0.000000 3 C 2.349594 1.443682 0.000000 4 C 2.349612 2.383894 1.557968 0.000000 5 H 1.098975 2.054448 3.171098 3.171089 0.000000 6 H 1.099386 2.083814 2.910055 2.910111 1.864512 7 H 3.127477 2.019423 1.106273 2.250534 3.704380 8 H 3.127425 3.126122 2.250534 1.106272 3.704270 9 C 3.342056 2.478778 1.553286 2.543794 4.324634 10 H 3.893018 2.765906 2.200125 3.513575 4.762688 11 C 3.342188 3.487338 2.543784 1.553286 4.324727 12 H 3.893250 4.333333 3.513574 2.200131 4.762868 13 C 3.234282 2.944492 2.493955 2.882584 4.312747 14 H 3.741487 3.443290 3.316927 3.883559 4.744969 15 C 3.234383 3.430550 2.882636 2.493923 4.312824 16 H 3.741656 4.231634 3.883626 3.316888 4.745107 17 C 4.533632 4.233832 2.927048 2.481678 5.517918 18 H 5.011594 4.694877 3.320567 2.719515 5.881943 19 H 5.381246 5.177970 3.941328 3.454356 6.405577 20 C 4.533605 3.788588 2.481671 2.927162 5.517914 21 H 5.381137 4.633672 3.454353 3.941376 6.405503 22 H 5.011661 4.081579 2.719584 3.320840 5.882049 23 O 1.439744 2.309892 2.383899 1.443688 2.054456 6 7 8 9 10 6 H 0.000000 7 H 3.861384 0.000000 8 H 3.861396 2.465434 0.000000 9 C 3.429113 2.219168 3.368523 0.000000 10 H 3.956204 2.538054 4.279940 1.107144 0.000000 11 C 3.429339 3.368427 2.219169 2.604781 3.711180 12 H 3.956587 4.279842 2.538009 3.711180 4.816945 13 C 2.849560 3.474992 3.922035 1.514336 2.187993 14 H 3.132058 4.245769 4.948061 2.245031 2.457509 15 C 2.849731 3.922039 3.474966 2.405623 3.353850 16 H 3.132362 4.948083 4.245706 3.444163 4.319172 17 C 4.697536 3.408209 2.793654 2.538566 3.516111 18 H 5.367766 3.515423 2.571737 3.300732 4.216409 19 H 5.377993 4.477461 3.788037 3.284807 4.187052 20 C 4.697446 2.793566 3.408475 1.554454 2.216789 21 H 5.377782 3.788009 4.477689 2.183572 2.528905 22 H 5.367737 2.571714 3.515908 2.196425 2.559630 23 O 2.083808 3.126229 2.019432 3.487222 4.333180 11 12 13 14 15 11 C 0.000000 12 H 1.107144 0.000000 13 C 2.405619 3.353848 0.000000 14 H 3.444160 4.319171 1.078378 0.000000 15 C 1.514334 2.187993 1.341304 2.162373 0.000000 16 H 2.245030 2.457511 2.162374 2.619064 1.078378 17 C 1.554457 2.216785 2.862913 3.862096 2.474275 18 H 2.196422 2.559669 3.871458 4.898925 3.444147 19 H 2.183575 2.528846 3.271712 4.130710 2.757359 20 C 2.538583 3.516117 2.474247 3.296262 2.862874 21 H 3.284728 4.186949 2.757241 3.317639 3.271534 22 H 3.300839 4.216517 3.444133 4.230256 3.871474 23 O 2.478785 2.765997 3.430318 4.231343 2.944349 16 17 18 19 20 16 H 0.000000 17 C 3.296298 0.000000 18 H 4.230305 1.102839 0.000000 19 H 3.317761 1.104466 1.764920 0.000000 20 C 3.862042 1.546398 2.195541 2.189701 0.000000 21 H 4.130490 2.189702 2.916025 2.311789 1.104467 22 H 4.898925 2.195545 2.330679 2.915948 1.102838 23 O 3.443144 3.788597 4.081578 4.633682 4.233858 21 22 23 21 H 0.000000 22 H 1.764919 0.000000 23 O 5.177887 4.695096 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): 2.0281874 1.1668938 1.0586558 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 387.8798133906 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= -0.000820 0.000000 0.001003 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.114008251781 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-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 -0.000459114 -0.000000651 0.000508719 2 8 0.000304162 -0.000197103 -0.000395155 3 6 0.000049700 0.000007477 -0.000128512 4 6 0.000049093 -0.000006005 -0.000129307 5 1 -0.000188221 -0.000000093 0.000187787 6 1 -0.000121863 -0.000000068 -0.000159306 7 1 -0.000007198 0.000000598 -0.000007711 8 1 -0.000007330 -0.000000390 -0.000007815 9 6 0.000132865 -0.000001843 0.000036328 10 1 0.000015997 -0.000010102 0.000003670 11 6 0.000133517 0.000002210 0.000036356 12 1 0.000016196 0.000010256 0.000003704 13 6 -0.000105573 0.000052359 0.000076898 14 1 -0.000052002 -0.000052914 -0.000091629 15 6 -0.000104581 -0.000051407 0.000076774 16 1 -0.000051776 0.000052754 -0.000091314 17 6 0.000029348 -0.000021586 0.000181452 18 1 -0.000010093 0.000005530 0.000042200 19 1 0.000027100 0.000005155 0.000016258 20 6 0.000029755 0.000020155 0.000179868 21 1 0.000026789 -0.000005035 0.000016052 22 1 -0.000009901 -0.000005756 0.000041725 23 8 0.000303130 0.000196459 -0.000397042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508719 RMS 0.000141121 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087843597 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24030 NET REACTION COORDINATE UP TO THIS POINT = 4.87053 # 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 2.285128 -0.000037 0.342885 2 8 0 1.683331 1.152324 -0.277015 3 6 0 0.390664 0.779354 -0.801532 4 6 0 0.390643 -0.779280 -0.801622 5 1 0 3.349309 -0.000063 0.068821 6 1 0 2.064058 -0.000049 1.420149 7 1 0 0.372205 1.233651 -1.809886 8 1 0 0.372242 -1.233459 -1.810030 9 6 0 -0.765444 1.302378 0.094331 10 1 0 -0.748653 2.408437 0.140179 11 6 0 -0.765539 -1.302373 0.094103 12 1 0 -0.748841 -2.408442 0.139754 13 6 0 -0.649279 0.670554 1.465660 14 1 0 -0.575810 1.309365 2.331113 15 6 0 -0.649342 -0.670802 1.465544 16 1 0 -0.575931 -1.309770 2.330886 17 6 0 -2.078436 -0.773166 -0.548357 18 1 0 -2.189098 -1.165165 -1.573125 19 1 0 -2.942963 -1.155822 0.022591 20 6 0 -2.078398 0.773385 -0.548185 21 1 0 -2.942878 1.155957 0.022892 22 1 0 -2.189093 1.165620 -1.572859 23 8 0 1.683260 -1.152350 -0.277046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440268 0.000000 3 C 2.346515 1.444026 0.000000 4 C 2.346527 2.382718 1.558633 0.000000 5 H 1.098905 2.055013 3.180972 3.180967 0.000000 6 H 1.099713 2.086452 2.888525 2.888560 1.864928 7 H 3.132999 2.018752 1.106122 2.251405 3.730246 8 H 3.132970 3.124267 2.251404 1.106121 3.730184 9 C 3.326267 2.481312 1.553290 2.544123 4.316038 10 H 3.878874 2.768829 2.199721 3.513761 4.753867 11 C 3.326341 3.487153 2.544122 1.553289 4.316089 12 H 3.879000 4.332229 3.513764 2.199723 4.753962 13 C 3.212640 2.951285 2.496693 2.885137 4.288308 14 H 3.721901 3.454086 3.320911 3.887222 4.715837 15 C 3.212694 3.435354 2.885168 2.496673 4.288348 16 H 3.721990 4.238788 3.887259 3.320887 4.715907 17 C 4.520257 4.234622 2.927604 2.482042 5.517156 18 H 5.004729 4.695355 3.321397 2.720145 5.892996 19 H 5.363894 5.178793 3.941720 3.454568 6.397703 20 C 4.520238 3.790479 2.482033 2.927655 5.517148 21 H 5.363838 4.635921 3.454563 3.941741 6.397664 22 H 5.004746 4.083510 2.720164 3.321517 5.893031 23 O 1.440272 2.304674 2.382723 1.444029 2.055020 6 7 8 9 10 6 H 0.000000 7 H 3.849351 0.000000 8 H 3.849363 2.467110 0.000000 9 C 3.385290 2.219236 3.369181 0.000000 10 H 3.917967 2.537558 4.280552 1.107136 0.000000 11 C 3.385420 3.369133 2.219238 2.604751 3.711135 12 H 3.918184 4.280501 2.537533 3.711135 4.816879 13 C 2.795348 3.477026 3.924145 1.514344 2.187924 14 H 3.084367 4.248805 4.951143 2.244818 2.457240 15 C 2.795444 3.924148 3.477011 2.405648 3.353828 16 H 3.084534 4.951156 4.248769 3.444040 4.319039 17 C 4.651126 3.409459 2.794550 2.538676 3.516389 18 H 5.329776 3.517193 2.573179 3.300904 4.216743 19 H 5.325339 4.478604 3.788814 3.284735 4.187214 20 C 4.651073 2.794493 3.409592 1.554512 2.217084 21 H 5.325230 3.788784 4.478720 2.183520 2.529245 22 H 5.329743 2.573141 3.517423 2.196588 2.560070 23 O 2.086450 3.124334 2.018759 3.487085 4.332145 11 12 13 14 15 11 C 0.000000 12 H 1.107136 0.000000 13 C 2.405645 3.353826 0.000000 14 H 3.444037 4.319037 1.078187 0.000000 15 C 1.514344 2.187924 1.341355 2.162331 0.000000 16 H 2.244818 2.457241 2.162332 2.619135 1.078187 17 C 1.554513 2.217081 2.860608 3.858259 2.471555 18 H 2.196586 2.560085 3.869770 4.895822 3.442202 19 H 2.183521 2.529221 3.267886 4.124298 2.752827 20 C 2.538682 3.516391 2.471543 3.291717 2.860591 21 H 3.284701 4.187170 2.752779 3.309747 3.267812 22 H 3.300948 4.216787 3.442196 4.226623 3.869776 23 O 2.481306 2.768864 3.435220 4.238624 2.951193 16 17 18 19 20 16 H 0.000000 17 C 3.291733 0.000000 18 H 4.226644 1.102751 0.000000 19 H 3.309799 1.104452 1.764854 0.000000 20 C 3.858237 1.546551 2.195617 2.189771 0.000000 21 H 4.124207 2.189772 2.916001 2.311779 1.104452 22 H 4.895822 2.195618 2.330785 2.915969 1.102750 23 O 3.453988 3.790481 4.083521 4.635918 4.234625 21 22 23 21 H 0.000000 22 H 1.764853 0.000000 23 O 5.178745 4.695448 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): 2.0267738 1.1684948 1.0611310 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 387.9872341901 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= -0.000698 -0.000001 0.000952 Rot= 1.000000 0.000001 0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.114056263387 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-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 -0.000051505 -0.000000946 0.000037188 2 8 0.000126439 -0.000215765 0.000145151 3 6 0.000032575 0.000007735 -0.000036064 4 6 0.000032588 -0.000007674 -0.000036358 5 1 -0.000384964 -0.000000146 0.000095584 6 1 0.000055860 -0.000000149 -0.000373279 7 1 -0.000004054 -0.000003628 -0.000000901 8 1 -0.000004152 0.000003708 -0.000000875 9 6 0.000014290 0.000001467 -0.000009901 10 1 0.000000601 -0.000000597 -0.000000591 11 6 0.000014571 -0.000001308 -0.000009684 12 1 0.000000660 0.000000636 -0.000000550 13 6 0.000016273 0.000008339 -0.000003309 14 1 0.000001792 -0.000000765 -0.000002559 15 6 0.000016536 -0.000007761 -0.000003189 16 1 0.000001841 0.000000793 -0.000002493 17 6 -0.000000786 -0.000001861 0.000022441 18 1 -0.000000978 0.000000820 0.000005207 19 1 0.000003689 0.000000768 0.000001671 20 6 -0.000000760 0.000001396 0.000021895 21 1 0.000003529 -0.000000705 0.000001649 22 1 -0.000000954 -0.000000876 0.000004994 23 8 0.000126908 0.000216516 0.000143972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384964 RMS 0.000083274 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 = 0.000000812 at pt 21 Maximum DWI gradient std dev = 0.426158227 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25110 NET REACTION COORDINATE UP TO THIS POINT = 5.12163 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000340 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 2.367020 0.000057 0.324484 2 8 0 1.711435 1.164675 -0.247354 3 6 0 0.597365 0.692597 -0.971404 4 6 0 0.597483 -0.692692 -0.971431 5 1 0 3.412571 0.000093 -0.007836 6 1 0 2.199972 0.000067 1.409534 7 1 0 0.242687 1.421080 -1.674903 8 1 0 0.242744 -1.421232 -1.674836 9 6 0 -1.040672 1.360588 0.299687 10 1 0 -0.875328 2.431109 0.185034 11 6 0 -1.040994 -1.360640 0.299456 12 1 0 -0.875881 -2.431178 0.184612 13 6 0 -0.639486 0.709434 1.445360 14 1 0 -0.165595 1.246540 2.261904 15 6 0 -0.639662 -0.709764 1.445230 16 1 0 -0.165917 -1.247127 2.261694 17 6 0 -2.118183 -0.770993 -0.578526 18 1 0 -2.052344 -1.157025 -1.612241 19 1 0 -3.094111 -1.135910 -0.190182 20 6 0 -2.118133 0.771348 -0.578234 21 1 0 -3.093915 1.136176 -0.189432 22 1 0 -2.052595 1.157774 -1.611817 23 8 0 1.711527 -1.164650 -0.247293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453660 0.000000 3 C 2.300134 1.410055 0.000000 4 C 2.300121 2.283635 1.385289 0.000000 5 H 1.097093 2.075448 3.055062 3.055026 0.000000 6 H 1.097834 2.083330 2.952425 2.952437 1.865297 7 H 3.244942 2.064185 1.073031 2.255834 3.853113 8 H 3.244979 3.298738 2.255847 1.073027 3.853162 9 C 3.669335 2.812779 2.178314 2.918091 4.666571 10 H 4.054908 2.912414 2.555112 3.642076 4.932860 11 C 3.669698 3.775193 2.918062 2.178512 4.666932 12 H 4.055474 4.450950 3.642087 2.555302 4.933450 13 C 3.286131 2.932466 2.714928 3.055639 4.362809 14 H 3.423661 3.134696 3.367973 3.846734 4.416856 15 C 3.286343 3.450510 3.055646 2.714972 4.363013 16 H 3.424036 3.954310 3.846824 3.367978 4.417227 17 C 4.639719 4.303773 3.109768 2.745059 5.613332 18 H 4.961906 4.628092 3.294348 2.765470 5.811912 19 H 5.601718 5.328154 4.192939 3.799297 6.607621 20 C 4.639654 3.863907 2.744944 3.110079 5.613276 21 H 5.601490 4.805784 3.799184 4.193174 6.607422 22 H 4.962113 4.003714 2.765648 3.295031 5.812144 23 O 1.453665 2.329325 2.283650 1.410040 2.075456 6 7 8 9 10 6 H 0.000000 7 H 3.919694 0.000000 8 H 3.919716 2.842311 0.000000 9 C 3.685723 2.355775 3.644780 0.000000 10 H 4.106925 2.393634 4.421508 1.089265 0.000000 11 C 3.686144 3.644708 2.355734 2.721228 3.797091 12 H 4.107585 4.421412 2.393504 3.797090 4.862287 13 C 2.926945 3.319745 3.879909 1.377504 2.146673 14 H 2.806445 3.961768 4.773015 2.151526 2.494056 15 C 2.927226 3.879983 3.319584 2.399883 3.392450 16 H 2.806973 4.773163 3.961513 3.378586 4.283130 17 C 4.815951 3.403077 2.683037 2.544784 3.518689 18 H 5.343423 3.452204 2.311093 3.319235 4.182137 19 H 5.645958 4.458342 3.663360 3.269416 4.217512 20 C 4.815821 2.682966 3.403481 1.509593 2.209513 21 H 5.645589 3.663429 4.458706 2.122594 2.595998 22 H 5.343517 2.311196 3.453089 2.172319 2.497201 23 O 2.083319 3.298721 2.064228 3.774998 4.450641 11 12 13 14 15 11 C 0.000000 12 H 1.089267 0.000000 13 C 2.399899 3.392465 0.000000 14 H 3.378596 4.283136 1.086186 0.000000 15 C 1.377500 2.146678 1.419199 2.172284 0.000000 16 H 2.151516 2.494051 2.172280 2.493667 1.086188 17 C 1.509594 2.209505 2.911069 3.993880 2.507063 18 H 2.172296 2.497241 3.850813 4.934161 3.397623 19 H 2.122625 2.595908 3.479292 4.501666 2.980016 20 C 2.544788 3.518708 2.507023 3.479166 2.911010 21 H 3.269188 4.217299 2.979744 3.820509 3.478934 22 H 3.319444 4.182391 3.397678 4.309799 3.850924 23 O 2.813133 2.912956 3.450294 3.953921 2.932515 16 17 18 19 20 16 H 0.000000 17 C 3.479209 0.000000 18 H 4.309767 1.105406 0.000000 19 H 3.820783 1.111939 1.762945 0.000000 20 C 3.993818 1.542341 2.189091 2.177326 0.000000 21 H 4.501258 2.177324 2.892754 2.272086 1.111943 22 H 4.934287 2.189095 2.314799 2.892540 1.105402 23 O 3.134743 3.864112 4.003731 4.806063 4.303941 21 22 23 21 H 0.000000 22 H 1.762951 0.000000 23 O 5.328173 4.628627 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): 1.9491160 1.0783712 0.9917327 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 381.9760707655 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= 0.005468 0.000001 -0.004292 Rot= 1.000000 -0.000001 -0.000502 0.000001 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.710808344434E-02 A.U. after 18 cycles NFock= 17 Conv=0.36D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-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 0.000644353 0.000001767 0.000358677 2 8 0.000232291 0.000324826 0.000616512 3 6 0.007931389 -0.002537309 -0.007695748 4 6 0.007913870 0.002540533 -0.007691633 5 1 0.000044902 0.000000007 0.000032117 6 1 0.000015831 0.000000177 0.000020125 7 1 -0.000605225 0.000105073 0.000966955 8 1 -0.000598029 -0.000106440 0.000968283 9 6 -0.008162690 0.003132090 0.007027207 10 1 -0.000199812 0.000072856 0.000082627 11 6 -0.008160615 -0.003130428 0.007030336 12 1 -0.000200857 -0.000070371 0.000084138 13 6 -0.000541913 0.002540198 -0.000935186 14 1 0.000527702 -0.000159731 -0.000256099 15 6 -0.000545520 -0.002545375 -0.000938349 16 1 0.000527743 0.000159637 -0.000255966 17 6 0.000335952 0.000037342 0.000155674 18 1 0.000263274 -0.000025808 0.000064390 19 1 -0.000120502 0.000067080 -0.000232064 20 6 0.000331025 -0.000039178 0.000156677 21 1 -0.000121697 -0.000067159 -0.000234070 22 1 0.000264843 0.000025624 0.000064648 23 8 0.000223688 -0.000325412 0.000610749 ------------------------------------------------------------------- Cartesian Forces: Max 0.008162690 RMS 0.002769876 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 = 0.000019309 at pt 19 Maximum DWI gradient std dev = 0.030207566 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # 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 2.368050 0.000057 0.325054 2 8 0 1.711840 1.165109 -0.246592 3 6 0 0.610576 0.687511 -0.983848 4 6 0 0.610671 -0.687601 -0.983865 5 1 0 3.413582 0.000090 -0.007164 6 1 0 2.200298 0.000068 1.409960 7 1 0 0.230199 1.426928 -1.660555 8 1 0 0.230323 -1.427095 -1.660494 9 6 0 -1.053937 1.365418 0.311741 10 1 0 -0.879991 2.433314 0.187231 11 6 0 -1.054256 -1.365468 0.311508 12 1 0 -0.880554 -2.433381 0.186824 13 6 0 -0.640540 0.713945 1.443407 14 1 0 -0.155147 1.244080 2.257779 15 6 0 -0.640720 -0.714279 1.443278 16 1 0 -0.155473 -1.244672 2.257573 17 6 0 -2.117806 -0.770946 -0.578235 18 1 0 -2.047130 -1.157311 -1.611305 19 1 0 -3.096927 -1.134643 -0.195137 20 6 0 -2.117761 0.771299 -0.577945 21 1 0 -3.096748 1.134908 -0.194416 22 1 0 -2.047361 1.158053 -1.610885 23 8 0 1.711923 -1.165081 -0.246535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454214 0.000000 3 C 2.296635 1.408698 0.000000 4 C 2.296633 2.277867 1.375112 0.000000 5 H 1.097044 2.076179 3.046851 3.046830 0.000000 6 H 1.097799 2.083285 2.954677 2.954691 1.865556 7 H 3.247924 2.064727 1.072080 2.252532 3.860504 8 H 3.247928 3.303563 2.252554 1.072074 3.860504 9 C 3.684344 2.828672 2.215562 2.943536 4.682366 10 H 4.060728 2.917899 2.577022 3.651527 4.938941 11 C 3.684701 3.790327 2.943524 2.215734 4.682721 12 H 4.061300 4.456175 3.651563 2.577211 4.939537 13 C 3.288155 2.931439 2.730852 3.069448 4.364591 14 H 3.413143 3.124700 3.377017 3.850471 4.406053 15 C 3.288373 3.452868 3.069478 2.730882 4.364798 16 H 3.413525 3.945218 3.850581 3.377014 4.406429 17 C 4.640397 4.304008 3.120206 2.759723 5.613989 18 H 4.958105 4.624493 3.295523 2.770960 5.807945 19 H 5.605722 5.330642 4.205697 3.816834 6.611329 20 C 4.640336 3.864030 2.759638 3.120497 5.613939 21 H 5.605512 4.808966 3.816755 4.205916 6.611148 22 H 4.958293 3.999117 2.771140 3.296169 5.808158 23 O 1.454222 2.330190 2.277871 1.408687 2.076190 6 7 8 9 10 6 H 0.000000 7 H 3.917305 0.000000 8 H 3.917306 2.854022 0.000000 9 C 3.695987 2.354303 3.652008 0.000000 10 H 4.111440 2.379001 4.421498 1.089110 0.000000 11 C 3.696405 3.651894 2.354301 2.730887 3.804807 12 H 4.112103 4.421376 2.378917 3.804806 4.866695 13 C 2.929352 3.301683 3.869968 1.369665 2.142789 14 H 2.795440 3.941480 4.757796 2.147000 2.495365 15 C 2.929639 3.870019 3.301549 2.403386 3.397388 16 H 2.795976 4.757932 3.941239 3.377288 4.282385 17 C 4.815954 3.393405 2.667494 2.547141 3.519291 18 H 5.339309 3.444843 2.293904 3.323959 4.182049 19 H 5.650177 4.447343 3.647382 3.268185 4.217976 20 C 4.815828 2.667361 3.393869 1.508721 2.209041 21 H 5.649831 3.647385 4.447769 2.117169 2.597214 22 H 5.339386 2.293914 3.445765 2.174024 2.494446 23 O 2.083281 3.303554 2.064721 3.790130 4.455852 11 12 13 14 15 11 C 0.000000 12 H 1.089108 0.000000 13 C 2.403396 3.397392 0.000000 14 H 3.377293 4.282382 1.086210 0.000000 15 C 1.369659 2.142781 1.428224 2.175859 0.000000 16 H 2.146991 2.495350 2.175853 2.488753 1.086212 17 C 1.508721 2.209027 2.911057 3.994413 2.504299 18 H 2.174014 2.494498 3.848553 4.931135 3.391865 19 H 2.117186 2.597099 3.483667 4.508790 2.982292 20 C 2.547144 3.519308 2.504263 3.480905 2.911002 21 H 3.267969 4.217766 2.982051 3.831213 3.483333 22 H 3.324156 4.182296 3.391913 4.307486 3.848660 23 O 2.829012 2.918446 3.452640 3.944819 2.931487 16 17 18 19 20 16 H 0.000000 17 C 3.480945 0.000000 18 H 4.307460 1.105218 0.000000 19 H 3.831454 1.112527 1.762986 0.000000 20 C 3.994355 1.542245 2.189146 2.176676 0.000000 21 H 4.508409 2.176678 2.891980 2.269551 1.112530 22 H 4.931257 2.189148 2.315365 2.891779 1.105215 23 O 3.124749 3.864220 3.999142 4.809221 4.304170 21 22 23 21 H 0.000000 22 H 1.762990 0.000000 23 O 5.330665 4.625000 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): 1.9432057 1.0746544 0.9886805 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 381.7314006764 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= -0.000082 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.943178267738E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 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 0.001064534 -0.000000891 0.000590803 2 8 0.000650620 0.000536263 0.000984806 3 6 0.012479774 -0.003633946 -0.012136340 4 6 0.012471775 0.003634703 -0.012129033 5 1 0.000083902 -0.000000153 0.000057781 6 1 0.000031916 0.000000007 0.000033582 7 1 -0.000830904 0.000272516 0.001218728 8 1 -0.000830462 -0.000272924 0.001217897 9 6 -0.012847391 0.004903596 0.010919114 10 1 -0.000467767 0.000197642 0.000240770 11 6 -0.012844702 -0.004901719 0.010914062 12 1 -0.000468058 -0.000197827 0.000240983 13 6 -0.000811435 0.003501507 -0.001258519 14 1 0.000812243 -0.000217955 -0.000355664 15 6 -0.000813044 -0.003502222 -0.001257797 16 1 0.000811895 0.000217636 -0.000355371 17 6 0.000218726 0.000012252 0.000397442 18 1 0.000462223 -0.000024831 0.000099355 19 1 -0.000250989 0.000119169 -0.000450667 20 6 0.000217556 -0.000013506 0.000396044 21 1 -0.000251417 -0.000119100 -0.000451465 22 1 0.000462634 0.000024385 0.000099066 23 8 0.000648371 -0.000534603 0.000984423 ------------------------------------------------------------------- Cartesian Forces: Max 0.012847391 RMS 0.004324932 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 = 0.000015872 at pt 45 Maximum DWI gradient std dev = 0.018966652 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # 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 2.369205 0.000056 0.325690 2 8 0 1.712491 1.165548 -0.245798 3 6 0 0.623941 0.683551 -0.996732 4 6 0 0.624030 -0.683641 -0.996742 5 1 0 3.414747 0.000089 -0.006388 6 1 0 2.200741 0.000068 1.410435 7 1 0 0.219873 1.432099 -1.647923 8 1 0 0.220002 -1.432265 -1.647865 9 6 0 -1.067598 1.370562 0.323414 10 1 0 -0.886949 2.436257 0.191079 11 6 0 -1.067913 -1.370611 0.323176 12 1 0 -0.887515 -2.436326 0.190674 13 6 0 -0.641424 0.717606 1.442071 14 1 0 -0.144908 1.241663 2.253757 15 6 0 -0.641605 -0.717940 1.441943 16 1 0 -0.145238 -1.242259 2.253554 17 6 0 -2.117751 -0.770950 -0.577736 18 1 0 -2.040979 -1.157505 -1.610177 19 1 0 -3.100623 -1.133131 -0.201368 20 6 0 -2.117707 0.771301 -0.577446 21 1 0 -3.100450 1.133399 -0.200655 22 1 0 -2.041206 1.158242 -1.609761 23 8 0 1.712573 -1.165519 -0.245741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454732 0.000000 3 C 2.293885 1.407538 0.000000 4 C 2.293884 2.273360 1.367192 0.000000 5 H 1.097011 2.076846 3.039161 3.039143 0.000000 6 H 1.097749 2.083229 2.957685 2.957699 1.865797 7 H 3.250465 2.065166 1.071282 2.250274 3.866848 8 H 3.250467 3.307862 2.250293 1.071278 3.866844 9 C 3.699987 2.845158 2.253015 2.970550 4.698764 10 H 4.068874 2.926201 2.601089 3.664388 4.947575 11 C 3.700340 3.806110 2.970540 2.253171 4.699114 12 H 4.069449 4.463635 3.664432 2.601274 4.948172 13 C 3.290147 2.930950 2.747739 3.084262 4.366393 14 H 3.402909 3.115043 3.386487 3.855360 4.395555 15 C 3.290367 3.455106 3.084302 2.747761 4.366602 16 H 3.403297 3.936426 3.855481 3.386480 4.395936 17 C 4.641487 4.304760 3.131774 2.774987 5.615112 18 H 4.953509 4.620242 3.296604 2.775450 5.803198 19 H 5.610786 5.334038 4.219635 3.835062 6.616060 20 C 4.641428 3.864691 2.774912 3.132058 5.615063 21 H 5.610582 4.813259 3.834996 4.219850 6.615884 22 H 4.953695 3.993832 2.775635 3.297243 5.803409 23 O 1.454739 2.331068 2.273360 1.407528 2.076856 6 7 8 9 10 6 H 0.000000 7 H 3.915113 0.000000 8 H 3.915113 2.864363 0.000000 9 C 3.707008 2.355321 3.660559 0.000000 10 H 4.117728 2.369666 4.424084 1.088969 0.000000 11 C 3.707424 3.660437 2.355319 2.741173 3.813455 12 H 4.118393 4.423964 2.369590 3.813456 4.872583 13 C 2.931512 3.286395 3.861567 1.363587 2.139866 14 H 2.784747 3.923319 4.744017 2.143407 2.496462 15 C 2.931801 3.861616 3.286265 2.407160 3.402031 16 H 2.785291 4.744156 3.923082 3.376836 4.281988 17 C 4.816292 3.385736 2.654732 2.549700 3.520246 18 H 5.334441 3.437866 2.277926 3.328268 4.182276 19 H 5.655662 4.438312 3.634334 3.267578 4.218400 20 C 4.816168 2.654591 3.386205 1.507777 2.208501 21 H 5.655323 3.634329 4.438743 2.112672 2.598169 22 H 5.334517 2.277923 3.438784 2.174893 2.491718 23 O 2.083224 3.307853 2.065158 3.805916 4.463308 11 12 13 14 15 11 C 0.000000 12 H 1.088967 0.000000 13 C 2.407170 3.402035 0.000000 14 H 3.376841 4.281983 1.086277 0.000000 15 C 1.363583 2.139859 1.435546 2.178484 0.000000 16 H 2.143400 2.496447 2.178480 2.483922 1.086279 17 C 1.507778 2.208486 2.911178 3.995006 2.502183 18 H 2.174885 2.491772 3.845909 4.927583 3.386282 19 H 2.112688 2.598049 3.489094 4.517027 2.986574 20 C 2.549701 3.520263 2.502148 3.482655 2.911125 21 H 3.267364 4.218193 2.986342 3.843317 3.488768 22 H 3.328459 4.182522 3.386330 4.304611 3.846016 23 O 2.845493 2.926750 3.454876 3.936019 2.930999 16 17 18 19 20 16 H 0.000000 17 C 3.482691 0.000000 18 H 4.304583 1.105104 0.000000 19 H 3.843547 1.113043 1.763004 0.000000 20 C 3.994949 1.542251 2.189227 2.175872 0.000000 21 H 4.516654 2.175875 2.890929 2.266530 1.113045 22 H 4.927708 2.189228 2.315747 2.890731 1.105102 23 O 3.115096 3.864879 3.993858 4.813509 4.304921 21 22 23 21 H 0.000000 22 H 1.763008 0.000000 23 O 5.334064 4.620744 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): 1.9365125 1.0705065 0.9853333 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 381.4387539999 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= -0.000086 0.000000 0.000180 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.124566662111E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 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 0.001360952 -0.000000842 0.000753098 2 8 0.001159253 0.000630794 0.001177912 3 6 0.014690505 -0.003235710 -0.014503915 4 6 0.014683213 0.003235579 -0.014496721 5 1 0.000114015 -0.000000125 0.000078183 6 1 0.000048390 0.000000022 0.000044273 7 1 -0.000759624 0.000307648 0.001162612 8 1 -0.000759324 -0.000307580 0.001162383 9 6 -0.015279003 0.005903395 0.012425715 10 1 -0.000776816 0.000311994 0.000449860 11 6 -0.015275953 -0.005900870 0.012419869 12 1 -0.000777046 -0.000312026 0.000449923 13 6 -0.000799735 0.003333195 -0.000938661 14 1 0.000916413 -0.000235248 -0.000389021 15 6 -0.000801334 -0.003333950 -0.000938593 16 1 0.000916019 0.000234907 -0.000388711 17 6 -0.000156620 -0.000043606 0.000698310 18 1 0.000623259 -0.000012701 0.000129618 19 1 -0.000375285 0.000156658 -0.000649826 20 6 -0.000157432 0.000042508 0.000696796 21 1 -0.000375769 -0.000156488 -0.000650463 22 1 0.000623559 0.000012267 0.000129226 23 8 0.001158364 -0.000629820 0.001178131 ------------------------------------------------------------------- Cartesian Forces: Max 0.015279003 RMS 0.005054651 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 = 0.000010549 at pt 45 Maximum DWI gradient std dev = 0.010364007 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77331 # 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 2.370482 0.000055 0.326390 2 8 0 1.713422 1.165980 -0.244996 3 6 0 0.637400 0.680635 -1.009956 4 6 0 0.637482 -0.680726 -1.009960 5 1 0 3.416083 0.000087 -0.005473 6 1 0 2.201304 0.000068 1.410962 7 1 0 0.212197 1.436504 -1.637657 8 1 0 0.212328 -1.436669 -1.637601 9 6 0 -1.081538 1.375876 0.334733 10 1 0 -0.896546 2.439976 0.196847 11 6 0 -1.081850 -1.375922 0.334489 12 1 0 -0.897114 -2.440045 0.196442 13 6 0 -0.642149 0.720497 1.441275 14 1 0 -0.135100 1.239369 2.249907 15 6 0 -0.642331 -0.720832 1.441146 16 1 0 -0.135434 -1.239969 2.249708 17 6 0 -2.118086 -0.771004 -0.577011 18 1 0 -2.033850 -1.157535 -1.608846 19 1 0 -3.105213 -1.131469 -0.208963 20 6 0 -2.118043 0.771354 -0.576723 21 1 0 -3.105046 1.131739 -0.208255 22 1 0 -2.034075 1.158267 -1.608434 23 8 0 1.713504 -1.165951 -0.244938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455195 0.000000 3 C 2.291851 1.406608 0.000000 4 C 2.291851 2.270053 1.361360 0.000000 5 H 1.097003 2.077434 3.032031 3.032016 0.000000 6 H 1.097687 2.083165 2.961386 2.961398 1.866005 7 H 3.252547 2.065518 1.070582 2.248896 3.871977 8 H 3.252548 3.311558 2.248911 1.070579 3.871970 9 C 3.716099 2.862156 2.290479 2.998806 4.715625 10 H 4.079640 2.937724 2.627669 3.680816 4.959108 11 C 3.716447 3.822383 2.998796 2.290621 4.715970 12 H 4.080215 4.473609 3.680865 2.627850 4.959706 13 C 3.292104 2.930986 2.765387 3.099908 4.368217 14 H 3.393193 3.105956 3.396417 3.861396 4.385597 15 C 3.292325 3.457269 3.099956 2.765403 4.368427 16 H 3.393586 3.928155 3.861528 3.396407 4.385984 17 C 4.643050 4.306111 3.144424 2.790834 5.616784 18 H 4.948060 4.615285 3.297441 2.778854 5.797643 19 H 5.616956 5.338429 4.234674 3.853899 6.621868 20 C 4.642991 3.865992 2.790768 3.144702 5.616736 21 H 5.616757 4.818729 3.853844 4.234888 6.621697 22 H 4.948245 3.987826 2.779044 3.298073 5.797852 23 O 1.455200 2.331932 2.270051 1.406600 2.077442 6 7 8 9 10 6 H 0.000000 7 H 3.913307 0.000000 8 H 3.913307 2.873173 0.000000 9 C 3.718624 2.359607 3.670776 0.000000 10 H 4.126003 2.366785 4.429805 1.088827 0.000000 11 C 3.719038 3.670648 2.359603 2.751797 3.822873 12 H 4.126670 4.429686 2.366714 3.822877 4.880021 13 C 2.933456 3.274507 3.855252 1.359051 2.137739 14 H 2.774613 3.908022 4.732294 2.140625 2.497262 15 C 2.933747 3.855302 3.274378 2.411066 3.406408 16 H 2.775163 4.732437 3.907787 3.377112 4.282000 17 C 4.817024 3.380574 2.645523 2.552411 3.521563 18 H 5.328772 3.431413 2.263639 3.332051 4.182831 19 H 5.662478 4.431802 3.624946 3.267667 4.218781 20 C 4.816900 2.645378 3.381044 1.506831 2.207887 21 H 5.662145 3.624937 4.432236 2.109271 2.598666 22 H 5.328847 2.263627 3.432328 2.174989 2.489134 23 O 2.083160 3.311550 2.065509 3.822193 4.473281 11 12 13 14 15 11 C 0.000000 12 H 1.088826 0.000000 13 C 2.411075 3.406412 0.000000 14 H 3.377116 4.281994 1.086377 0.000000 15 C 1.359047 2.137731 1.441329 2.180314 0.000000 16 H 2.140619 2.497246 2.180310 2.479338 1.086379 17 C 1.506832 2.207872 2.911433 3.995660 2.500666 18 H 2.174982 2.489189 3.842794 4.923452 3.380752 19 H 2.109288 2.598543 3.495676 4.526422 2.992870 20 C 2.552410 3.521581 2.500632 3.484385 2.911381 21 H 3.267453 4.218576 2.992645 3.856777 3.495355 22 H 3.332236 4.183074 3.380802 4.301103 3.842904 23 O 2.862486 2.938274 3.457037 3.927742 2.931036 16 17 18 19 20 16 H 0.000000 17 C 3.484419 0.000000 18 H 4.301071 1.105072 0.000000 19 H 3.856996 1.113470 1.763001 0.000000 20 C 3.995606 1.542358 2.189287 2.174969 0.000000 21 H 4.526055 2.174971 2.889617 2.263209 1.113472 22 H 4.923579 2.189287 2.315802 2.889421 1.105070 23 O 3.106012 3.866179 3.987854 4.818975 4.306272 21 22 23 21 H 0.000000 22 H 1.763004 0.000000 23 O 5.338459 4.615784 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): 1.9291732 1.0659360 0.9817061 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 381.0995853659 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= -0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.157705980194E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-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 0.001548587 -0.000000739 0.000850241 2 8 0.001637755 0.000634212 0.001210496 3 6 0.015440821 -0.002474355 -0.015418955 4 6 0.015434485 0.002474029 -0.015412002 5 1 0.000136441 -0.000000099 0.000096726 6 1 0.000060550 0.000000035 0.000051283 7 1 -0.000543639 0.000282201 0.000937095 8 1 -0.000543535 -0.000282148 0.000937011 9 6 -0.016172545 0.006191708 0.012703095 10 1 -0.001065586 0.000401182 0.000656908 11 6 -0.016169581 -0.006189004 0.012697133 12 1 -0.001065751 -0.000401138 0.000656843 13 6 -0.000710447 0.002770115 -0.000529053 14 1 0.000908157 -0.000227176 -0.000383805 15 6 -0.000711828 -0.002770885 -0.000529221 16 1 0.000907762 0.000226834 -0.000383512 17 6 -0.000635040 -0.000099077 0.000976350 18 1 0.000739683 0.000006569 0.000156017 19 1 -0.000468766 0.000171530 -0.000806809 20 6 -0.000635815 0.000098238 0.000974857 21 1 -0.000469273 -0.000171291 -0.000807356 22 1 0.000739915 -0.000006990 0.000155579 23 8 0.001637650 -0.000633751 0.001211079 ------------------------------------------------------------------- Cartesian Forces: Max 0.016172545 RMS 0.005287742 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 = 0.000006425 at pt 34 Maximum DWI gradient std dev = 0.007219417 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03110 # 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 2.371871 0.000055 0.327147 2 8 0 1.714628 1.166385 -0.244226 3 6 0 0.650892 0.678524 -1.023367 4 6 0 0.650969 -0.678615 -1.023365 5 1 0 3.417592 0.000086 -0.004383 6 1 0 2.201953 0.000069 1.411532 7 1 0 0.207310 1.440135 -1.630030 8 1 0 0.207442 -1.440299 -1.629974 9 6 0 -1.095619 1.381163 0.345767 10 1 0 -0.908778 2.444369 0.204549 11 6 0 -1.095929 -1.381206 0.345518 12 1 0 -0.909348 -2.444437 0.204143 13 6 0 -0.642763 0.722759 1.440871 14 1 0 -0.125900 1.237240 2.246259 15 6 0 -0.642946 -0.723095 1.440742 16 1 0 -0.126238 -1.237843 2.246062 17 6 0 -2.118835 -0.771097 -0.576072 18 1 0 -2.025815 -1.157369 -1.607293 19 1 0 -3.110565 -1.129800 -0.217814 20 6 0 -2.118792 0.771447 -0.575786 21 1 0 -3.110402 1.130072 -0.217112 22 1 0 -2.026038 1.158097 -1.606886 23 8 0 1.714710 -1.166356 -0.244168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455597 0.000000 3 C 2.290409 1.405917 0.000000 4 C 2.290410 2.267697 1.357138 0.000000 5 H 1.097017 2.077947 3.025432 3.025420 0.000000 6 H 1.097617 2.083102 2.965606 2.965617 1.866171 7 H 3.254182 2.065769 1.069980 2.248105 3.875872 8 H 3.254181 3.314620 2.248117 1.069978 3.875864 9 C 3.732464 2.879533 2.327773 3.027833 4.732763 10 H 4.092965 2.952440 2.656795 3.700488 4.973495 11 C 3.732808 3.838913 3.027824 2.327902 4.733104 12 H 4.093539 4.486014 3.700542 2.656970 4.974092 13 C 3.294040 2.931492 2.783517 3.116095 4.370069 14 H 3.384150 3.097592 3.406761 3.868393 4.376331 15 C 3.294262 3.459394 3.116149 2.783526 4.370281 16 H 3.384549 3.920540 3.868534 3.406749 4.376723 17 C 4.645096 4.308062 3.157983 2.807211 5.619037 18 H 4.941794 4.609631 3.297913 2.781250 5.791348 19 H 5.624113 5.343748 4.250589 3.873192 6.628652 20 C 4.645038 3.867947 2.807154 3.158256 5.618990 21 H 5.623920 4.825243 3.873148 4.250801 6.628487 22 H 4.941978 3.981142 2.781446 3.298541 5.791556 23 O 1.455601 2.332741 2.267695 1.405910 2.077954 6 7 8 9 10 6 H 0.000000 7 H 3.911968 0.000000 8 H 3.911967 2.880433 0.000000 9 C 3.730583 2.367462 3.682684 0.000000 10 H 4.136189 2.370616 4.438701 1.088696 0.000000 11 C 3.730996 3.682552 2.367454 2.762369 3.832744 12 H 4.136857 4.438582 2.370548 3.832749 4.888806 13 C 2.935226 3.266142 3.851201 1.355664 2.136164 14 H 2.765187 3.895871 4.722871 2.138443 2.497727 15 C 2.935519 3.851252 3.266013 2.414908 3.410523 16 H 2.765744 4.723019 3.895636 3.377870 4.282386 17 C 4.818140 3.378065 2.640095 2.555187 3.523184 18 H 5.322310 3.425549 2.251222 3.335244 4.183665 19 H 5.670468 4.428003 3.619361 3.268419 4.219115 20 C 4.818017 2.639948 3.378534 1.505953 2.207198 21 H 5.670142 3.619350 4.428439 2.106949 2.598523 22 H 5.322385 2.251205 3.426460 2.174464 2.486777 23 O 2.083097 3.314614 2.065759 3.838727 4.485685 11 12 13 14 15 11 C 0.000000 12 H 1.088696 0.000000 13 C 2.414917 3.410527 0.000000 14 H 3.377874 4.282379 1.086503 0.000000 15 C 1.355662 2.136157 1.445854 2.181538 0.000000 16 H 2.138438 2.497711 2.181534 2.475083 1.086505 17 C 1.505954 2.207184 2.911778 3.996343 2.499618 18 H 2.174457 2.486834 3.839142 4.918708 3.375120 19 H 2.106966 2.598398 3.503320 4.536822 3.000893 20 C 2.555184 3.523202 2.499587 3.486046 2.911728 21 H 3.268207 4.218911 3.000675 3.871296 3.503005 22 H 3.335423 4.183906 3.375172 4.296919 3.839253 23 O 2.879858 2.952991 3.459160 3.920120 2.931543 16 17 18 19 20 16 H 0.000000 17 C 3.486077 0.000000 18 H 4.296883 1.105112 0.000000 19 H 3.871506 1.113798 1.762978 0.000000 20 C 3.996290 1.542544 2.189288 2.174050 0.000000 21 H 4.536461 2.174052 2.888134 2.259872 1.113800 22 H 4.918839 2.189287 2.315466 2.887939 1.105111 23 O 3.097651 3.868133 3.981171 4.825485 4.308223 21 22 23 21 H 0.000000 22 H 1.762981 0.000000 23 O 5.343784 4.610128 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): 1.9214456 1.0609994 0.9778525 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 380.7228989351 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= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.191367023193E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-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 0.001653335 -0.000000603 0.000899539 2 8 0.002033392 0.000571171 0.001116370 3 6 0.015344447 -0.001757737 -0.015396237 4 6 0.015339050 0.001757334 -0.015389834 5 1 0.000152397 -0.000000078 0.000114467 6 1 0.000066067 0.000000044 0.000054915 7 1 -0.000283188 0.000231966 0.000647842 8 1 -0.000283185 -0.000231944 0.000647862 9 6 -0.016120161 0.005982025 0.012355312 10 1 -0.001303661 0.000457407 0.000833733 11 6 -0.016117453 -0.005979427 0.012349691 12 1 -0.001303773 -0.000457299 0.000833578 13 6 -0.000618327 0.002158069 -0.000196863 14 1 0.000835876 -0.000205332 -0.000357083 15 6 -0.000619449 -0.002158867 -0.000197125 16 1 0.000835516 0.000205009 -0.000356816 17 6 -0.001110242 -0.000137506 0.001197785 18 1 0.000813697 0.000028164 0.000178998 19 1 -0.000525142 0.000164521 -0.000913858 20 6 -0.001111079 0.000136942 0.001196377 21 1 -0.000525664 -0.000164228 -0.000914337 22 1 0.000813883 -0.000028557 0.000178534 23 8 0.002033664 -0.000571074 0.001117149 ------------------------------------------------------------------- Cartesian Forces: Max 0.016120161 RMS 0.005232840 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 = 0.000003881 at pt 34 Maximum DWI gradient std dev = 0.005229249 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28889 # 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 2.373363 0.000054 0.327954 2 8 0 1.716099 1.166742 -0.243532 3 6 0 0.664387 0.677004 -1.036829 4 6 0 0.664460 -0.677095 -1.036822 5 1 0 3.419278 0.000086 -0.003079 6 1 0 2.202639 0.000069 1.412135 7 1 0 0.205169 1.443032 -1.625121 8 1 0 0.205301 -1.443196 -1.625063 9 6 0 -1.109745 1.386266 0.356574 10 1 0 -0.923530 2.449298 0.214102 11 6 0 -1.110053 -1.386307 0.356320 12 1 0 -0.924101 -2.449364 0.213694 13 6 0 -0.643306 0.724522 1.440741 14 1 0 -0.117443 1.235305 2.242842 15 6 0 -0.643490 -0.724859 1.440612 16 1 0 -0.117785 -1.235912 2.242648 17 6 0 -2.119999 -0.771216 -0.574938 18 1 0 -2.016979 -1.156992 -1.605500 19 1 0 -3.116510 -1.128261 -0.227756 20 6 0 -2.119957 0.771565 -0.574653 21 1 0 -3.116354 1.128537 -0.227058 22 1 0 -2.017200 1.157716 -1.605099 23 8 0 1.716181 -1.166713 -0.243473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455937 0.000000 3 C 2.289430 1.405441 0.000000 4 C 2.289431 2.266052 1.354099 0.000000 5 H 1.097051 2.078394 3.019318 3.019308 0.000000 6 H 1.097541 2.083046 2.970166 2.970175 1.866291 7 H 3.255419 2.065922 1.069471 2.247662 3.878610 8 H 3.255417 3.317065 2.247672 1.069470 3.878601 9 C 3.748925 2.897190 2.364777 3.057256 4.750041 10 H 4.108681 2.970188 2.688370 3.723017 4.990570 11 C 3.749265 3.855518 3.057246 2.364894 4.750378 12 H 4.109254 4.500660 3.723074 2.688541 4.991165 13 C 3.295973 2.932426 2.801905 3.132587 4.371957 14 H 3.375908 3.090086 3.417485 3.876190 4.367874 15 C 3.296196 3.461525 3.132647 2.801909 4.372170 16 H 3.376312 3.913689 3.876340 3.417470 4.368271 17 C 4.647619 4.310586 3.172300 2.824076 5.621878 18 H 4.934784 4.603321 3.297976 2.782770 5.784416 19 H 5.632105 5.349897 4.267173 3.892798 6.636277 20 C 4.647563 3.870546 2.824025 3.172569 5.621832 21 H 5.631917 4.832632 3.892764 4.267385 6.636117 22 H 4.934968 3.973848 2.782970 3.298601 5.784623 23 O 1.455940 2.333456 2.266049 1.405435 2.078400 6 7 8 9 10 6 H 0.000000 7 H 3.911132 0.000000 8 H 3.911132 2.886229 0.000000 9 C 3.742678 2.378935 3.696226 0.000000 10 H 4.148125 2.381023 4.450651 1.088582 0.000000 11 C 3.743089 3.696090 2.378923 2.772573 3.842770 12 H 4.148793 4.450533 2.380956 3.842777 4.898662 13 C 2.936844 3.261238 3.849453 1.353103 2.134952 14 H 2.756567 3.886948 4.715849 2.136694 2.497867 15 C 2.937138 3.849505 3.261107 2.418549 3.414384 16 H 2.757130 4.716002 3.886713 3.378916 4.283105 17 C 4.819599 3.378192 2.638435 2.557939 3.525029 18 H 5.315081 3.420300 2.240719 3.337809 4.184723 19 H 5.679412 4.426932 3.617469 3.269769 4.219399 20 C 4.819477 2.638287 3.378661 1.505180 2.206435 21 H 5.679091 3.617457 4.427371 2.105594 2.597596 22 H 5.315156 2.240698 3.421206 2.173446 2.484711 23 O 2.083041 3.317059 2.065913 3.855336 4.500332 11 12 13 14 15 11 C 0.000000 12 H 1.088582 0.000000 13 C 2.418558 3.414388 0.000000 14 H 3.378919 4.283098 1.086645 0.000000 15 C 1.353102 2.134945 1.449381 2.182325 0.000000 16 H 2.136690 2.497852 2.182322 2.471217 1.086647 17 C 1.505181 2.206421 2.912184 3.997029 2.498934 18 H 2.173440 2.484769 3.834926 4.913356 3.369275 19 H 2.105612 2.597470 3.511898 4.548044 3.010318 20 C 2.557934 3.525046 2.498904 3.487606 2.912135 21 H 3.269558 4.219195 3.010107 3.886550 3.511589 22 H 3.337984 4.184961 3.369329 4.292056 3.835039 23 O 2.897512 2.970738 3.461289 3.913264 2.932477 16 17 18 19 20 16 H 0.000000 17 C 3.487634 0.000000 18 H 4.292017 1.105212 0.000000 19 H 3.886751 1.114025 1.762945 0.000000 20 C 3.996978 1.542781 2.189197 2.173199 0.000000 21 H 4.547689 2.173201 2.886584 2.256798 1.114028 22 H 4.913490 2.189196 2.314708 2.886390 1.105211 23 O 3.090148 3.870731 3.973877 4.832870 4.310749 21 22 23 21 H 0.000000 22 H 1.762948 0.000000 23 O 5.349938 4.603817 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): 1.9135473 1.0557510 0.9738204 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 380.3174017012 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 0.000092 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.224225476077E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-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 0.001696548 -0.000000472 0.000915954 2 8 0.002333902 0.000467806 0.000931029 3 6 0.014778697 -0.001205708 -0.014793697 4 6 0.014774196 0.001205285 -0.014788036 5 1 0.000163066 -0.000000060 0.000131731 6 1 0.000063991 0.000000048 0.000055751 7 1 -0.000035667 0.000177820 0.000359586 8 1 -0.000035721 -0.000177820 0.000359675 9 6 -0.015520462 0.005468590 0.011696401 10 1 -0.001478172 0.000481116 0.000966884 11 6 -0.015518084 -0.005466258 0.011691356 12 1 -0.001478234 -0.000480962 0.000966664 13 6 -0.000548583 0.001628244 0.000029357 14 1 0.000731999 -0.000176942 -0.000318963 15 6 -0.000549434 -0.001629059 0.000029096 16 1 0.000731689 0.000176652 -0.000318727 17 6 -0.001523944 -0.000153986 0.001351636 18 1 0.000849639 0.000048424 0.000198662 19 1 -0.000547084 0.000141637 -0.000972198 20 6 -0.001524856 0.000153690 0.001350326 21 1 -0.000547607 -0.000141307 -0.000972616 22 1 0.000849790 -0.000048780 0.000198191 23 8 0.002334333 -0.000467958 0.000931937 ------------------------------------------------------------------- Cartesian Forces: Max 0.015520462 RMS 0.005015370 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 = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920735 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54671 # 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 2.374948 0.000054 0.328807 2 8 0 1.717823 1.167038 -0.242955 3 6 0 0.677872 0.675906 -1.050232 4 6 0 0.677941 -0.675998 -1.050220 5 1 0 3.421139 0.000085 -0.001519 6 1 0 2.203296 0.000070 1.412762 7 1 0 0.205595 1.445278 -1.622839 8 1 0 0.205727 -1.445442 -1.622781 9 6 0 -1.123859 1.391070 0.367190 10 1 0 -0.940597 2.454603 0.225347 11 6 0 -1.124165 -1.391109 0.366932 12 1 0 -0.941168 -2.454668 0.224936 13 6 0 -0.643812 0.725899 1.440800 14 1 0 -0.109817 1.233586 2.239689 15 6 0 -0.643997 -0.726236 1.440671 16 1 0 -0.110162 -1.234195 2.239496 17 6 0 -2.121566 -0.771344 -0.573632 18 1 0 -2.007477 -1.156407 -1.603454 19 1 0 -3.122882 -1.126962 -0.238588 20 6 0 -2.121524 0.771694 -0.573347 21 1 0 -3.122731 1.127242 -0.237894 22 1 0 -2.007696 1.157128 -1.603057 23 8 0 1.717906 -1.167009 -0.242895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456220 0.000000 3 C 2.288797 1.405135 0.000000 4 C 2.288797 2.264909 1.351905 0.000000 5 H 1.097101 2.078787 3.013643 3.013635 0.000000 6 H 1.097463 2.083002 2.974897 2.974904 1.866369 7 H 3.256331 2.065994 1.069045 2.247403 3.880333 8 H 3.256328 3.318947 2.247410 1.069044 3.880324 9 C 3.765375 2.915068 2.401412 3.086795 4.767367 10 H 4.126543 2.990707 2.722188 3.747986 5.010077 11 C 3.765711 3.872076 3.086785 2.401518 4.767700 12 H 4.127115 4.517290 3.748045 2.722352 5.010670 13 C 3.297923 2.933761 2.820388 3.149211 4.373890 14 H 3.368550 3.083539 3.428562 3.884659 4.360296 15 C 3.298146 3.463709 3.149276 2.820387 4.374104 16 H 3.368958 3.907687 3.884817 3.428545 4.360698 17 C 4.650601 4.313651 3.187246 2.841385 5.625299 18 H 4.927137 4.596435 3.297655 2.783582 5.776983 19 H 5.640766 5.356760 4.284254 3.912591 6.644595 20 C 4.650546 3.873764 2.841341 3.187511 5.625254 21 H 5.640583 4.840720 3.912567 4.284467 6.644440 22 H 4.927321 3.966040 2.783787 3.298277 5.777190 23 O 1.456222 2.334047 2.264906 1.405130 2.078791 6 7 8 9 10 6 H 0.000000 7 H 3.910794 0.000000 8 H 3.910794 2.890720 0.000000 9 C 3.754738 2.393868 3.711277 0.000000 10 H 4.161580 2.397558 4.465421 1.088489 0.000000 11 C 3.755147 3.711138 2.393850 2.782179 3.852694 12 H 4.162249 4.465302 2.397491 3.852702 4.909271 13 C 2.938305 3.259584 3.849931 1.351124 2.133970 14 H 2.748792 3.881162 4.711202 2.135260 2.497729 15 C 2.938601 3.849984 3.259452 2.421903 3.418000 16 H 2.749361 4.711361 3.880927 3.380108 4.284117 17 C 4.821334 3.380818 2.640343 2.560586 3.527009 18 H 5.307128 3.415674 2.232081 3.339739 4.185945 19 H 5.689053 4.428468 3.618985 3.271627 4.219622 20 C 4.821214 2.640196 3.381287 1.504518 2.205603 21 H 5.688738 3.618974 4.428910 2.105047 2.595802 22 H 5.307203 2.232058 3.416577 2.172043 2.482983 23 O 2.082997 3.318942 2.065985 3.871898 4.516964 11 12 13 14 15 11 C 0.000000 12 H 1.088489 0.000000 13 C 2.421911 3.418004 0.000000 14 H 3.380110 4.284109 1.086794 0.000000 15 C 1.351123 2.133963 1.452135 2.182815 0.000000 16 H 2.135256 2.497714 2.182812 2.467782 1.086795 17 C 1.504519 2.205590 2.912633 3.997706 2.498532 18 H 2.172037 2.483044 3.830162 4.907436 3.363157 19 H 2.105065 2.595676 3.521253 4.559891 3.020822 20 C 2.560580 3.527025 2.498504 3.489052 2.912585 21 H 3.271417 4.219420 3.020617 3.902227 3.520949 22 H 3.339910 4.186181 3.363214 4.286548 3.830277 23 O 2.915386 2.991255 3.463472 3.907256 2.933813 16 17 18 19 20 16 H 0.000000 17 C 3.489078 0.000000 18 H 4.286504 1.105361 0.000000 19 H 3.902419 1.114160 1.762911 0.000000 20 C 3.997657 1.543038 2.188995 2.172481 0.000000 21 H 4.559541 2.172482 2.885064 2.254204 1.114162 22 H 4.907574 2.188993 2.313535 2.884871 1.105359 23 O 3.083604 3.873949 3.966070 4.840955 4.313814 21 22 23 21 H 0.000000 22 H 1.762914 0.000000 23 O 5.356806 4.596930 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): 1.9056470 1.0502387 0.9696485 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 379.8906939717 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= -0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.255555361923E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-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 0.001694299 -0.000000353 0.000910724 2 8 0.002549806 0.000348714 0.000688168 3 6 0.013965791 -0.000814807 -0.013856043 4 6 0.013962129 0.000814385 -0.013851212 5 1 0.000169509 -0.000000045 0.000148576 6 1 0.000054644 0.000000049 0.000054434 7 1 0.000172131 0.000129852 0.000107159 8 1 0.000172042 -0.000129867 0.000107293 9 6 -0.014629087 0.004803304 0.010889449 10 1 -0.001587721 0.000476398 0.001053210 11 6 -0.014627053 -0.004801312 0.010885074 12 1 -0.001587742 -0.000476213 0.001052949 13 6 -0.000505524 0.001209081 0.000171131 14 1 0.000617535 -0.000146593 -0.000275949 15 6 -0.000506111 -0.001209896 0.000170913 16 1 0.000617284 0.000146343 -0.000275745 17 6 -0.001851551 -0.000150915 0.001439821 18 1 0.000852991 0.000064954 0.000214830 19 1 -0.000541858 0.000110660 -0.000988272 20 6 -0.001852516 0.000150859 0.001438602 21 1 -0.000542364 -0.000110310 -0.000988635 22 1 0.000853110 -0.000065269 0.000214365 23 8 0.002550256 -0.000349019 0.000689157 ------------------------------------------------------------------- Cartesian Forces: Max 0.014629087 RMS 0.004711557 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 = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065232 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80453 # 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 2.376620 0.000054 0.329705 2 8 0 1.719797 1.167264 -0.242534 3 6 0 0.691346 0.675107 -1.063488 4 6 0 0.691412 -0.675200 -1.063471 5 1 0 3.423177 0.000085 0.000340 6 1 0 2.203847 0.000070 1.413402 7 1 0 0.208339 1.446973 -1.622982 8 1 0 0.208469 -1.447137 -1.622921 9 6 0 -1.137930 1.395500 0.377639 10 1 0 -0.959716 2.460119 0.238079 11 6 0 -1.138234 -1.395538 0.377377 12 1 0 -0.960287 -2.460182 0.237665 13 6 0 -0.644313 0.726977 1.440995 14 1 0 -0.103063 1.232094 2.236821 15 6 0 -0.644498 -0.727315 1.440866 16 1 0 -0.103411 -1.232706 2.236631 17 6 0 -2.123515 -0.771469 -0.572178 18 1 0 -1.997464 -1.155634 -1.601141 19 1 0 -3.129530 -1.125967 -0.250102 20 6 0 -2.123474 0.771818 -0.571895 21 1 0 -3.129386 1.126251 -0.249413 22 1 0 -1.997682 1.156351 -1.600750 23 8 0 1.719879 -1.167235 -0.242473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456452 0.000000 3 C 2.288412 1.404953 0.000000 4 C 2.288412 2.264108 1.350307 0.000000 5 H 1.097161 2.079134 3.008369 3.008362 0.000000 6 H 1.097384 2.082972 2.979651 2.979656 1.866416 7 H 3.256992 2.066005 1.068693 2.247227 3.881216 8 H 3.256990 3.320342 2.247233 1.068693 3.881207 9 C 3.781749 2.933139 2.437635 3.116262 4.784687 10 H 4.146258 3.013677 2.757961 3.774981 5.031703 11 C 3.782082 3.888519 3.116252 2.437731 4.785017 12 H 4.146827 4.535615 3.775040 2.758120 5.032294 13 C 3.299912 2.935496 2.838857 3.165850 4.375881 14 H 3.362119 3.078022 3.439965 3.893699 4.353626 15 C 3.300136 3.466000 3.165921 2.838851 4.376095 16 H 3.362532 3.902589 3.893864 3.439946 4.354032 17 C 4.654014 4.317220 3.202719 2.859099 5.629286 18 H 4.918982 4.589084 3.297027 2.783875 5.769209 19 H 5.649937 5.364227 4.301693 3.932475 6.653472 20 C 4.653961 3.877575 2.859062 3.202982 5.629242 21 H 5.649760 4.849360 3.932460 4.301908 6.653322 22 H 4.919166 3.957843 2.784084 3.297647 5.769416 23 O 1.456454 2.334499 2.264105 1.404949 2.079138 6 7 8 9 10 6 H 0.000000 7 H 3.910909 0.000000 8 H 3.910908 2.894110 0.000000 9 C 3.766631 2.411964 3.727682 0.000000 10 H 4.176285 2.419579 4.482703 1.088417 0.000000 11 C 3.767038 3.727541 2.411942 2.791038 3.862300 12 H 4.176954 4.482583 2.419511 3.862309 4.920301 13 C 2.939587 3.260883 3.852478 1.349558 2.133135 14 H 2.741849 3.878301 4.708815 2.134060 2.497373 15 C 2.939884 3.852534 3.260749 2.424927 3.421373 16 H 2.742423 4.708978 3.878066 3.381353 4.285374 17 C 4.823263 3.385737 2.645513 2.563062 3.529038 18 H 5.298503 3.411686 2.225217 3.341055 4.187281 19 H 5.699134 4.432402 3.623538 3.273886 4.219767 20 C 4.823144 2.645368 3.386205 1.503958 2.204711 21 H 5.698825 3.623529 4.432846 2.105133 2.593130 22 H 5.298580 2.225193 3.412587 2.170343 2.481628 23 O 2.082967 3.320337 2.065996 3.888345 4.535290 11 12 13 14 15 11 C 0.000000 12 H 1.088417 0.000000 13 C 2.424935 3.421377 0.000000 14 H 3.381355 4.285366 1.086938 0.000000 15 C 1.349557 2.133129 1.454292 2.183113 0.000000 16 H 2.134057 2.497358 2.183110 2.464801 1.086940 17 C 1.503959 2.204698 2.913115 3.998370 2.498356 18 H 2.170337 2.481691 3.824896 4.901015 3.356751 19 H 2.105151 2.593003 3.531220 4.572171 3.032108 20 C 2.563054 3.529053 2.498330 3.490387 2.913070 21 H 3.273678 4.219566 3.031911 3.918059 3.530922 22 H 3.341224 4.187514 3.356811 4.280452 3.825014 23 O 2.933453 3.014222 3.465763 3.902154 2.935548 16 17 18 19 20 16 H 0.000000 17 C 3.490410 0.000000 18 H 4.280405 1.105548 0.000000 19 H 3.918244 1.114212 1.762884 0.000000 20 C 3.998323 1.543288 2.188675 2.171932 0.000000 21 H 4.571828 2.171934 2.883646 2.252218 1.114215 22 H 4.901158 2.188672 2.311985 2.883454 1.105546 23 O 3.078089 3.877759 3.957872 4.849591 4.317385 21 22 23 21 H 0.000000 22 H 1.762887 0.000000 23 O 5.364280 4.589579 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): 1.8978653 1.0445009 0.9653645 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 379.4488389212 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= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.284977905992E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-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 0.001658325 -0.000000244 0.000891591 2 8 0.002699893 0.000233364 0.000416514 3 6 0.013034562 -0.000548437 -0.012747817 4 6 0.013031634 0.000548021 -0.012743784 5 1 0.000172586 -0.000000036 0.000164981 6 1 0.000039156 0.000000049 0.000051503 7 1 0.000332106 0.000091624 -0.000094753 8 1 0.000331997 -0.000091650 -0.000094599 9 6 -0.013602840 0.004091500 0.010024635 10 1 -0.001637463 0.000449231 0.001095780 11 6 -0.013601121 -0.004089858 0.010020929 12 1 -0.001637456 -0.000449026 0.001095498 13 6 -0.000487855 0.000891269 0.000256809 14 1 0.000505415 -0.000117212 -0.000232473 15 6 -0.000488208 -0.000892073 0.000256647 16 1 0.000505226 0.000117004 -0.000232297 17 6 -0.002089416 -0.000134105 0.001470950 18 1 0.000829769 0.000076527 0.000227309 19 1 -0.000517782 0.000078499 -0.000970655 20 6 -0.002090402 0.000134244 0.001469810 21 1 -0.000518260 -0.000078140 -0.000970965 22 1 0.000829860 -0.000076799 0.000226860 23 8 0.002700275 -0.000233751 0.000417527 ------------------------------------------------------------------- Cartesian Forces: Max 0.013602840 RMS 0.004368156 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 = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06237 # 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 2.378368 0.000053 0.330647 2 8 0 1.722022 1.167420 -0.242303 3 6 0 0.704812 0.674519 -1.076534 4 6 0 0.704875 -0.674612 -1.076514 5 1 0 3.425392 0.000084 0.002548 6 1 0 2.204213 0.000071 1.414045 7 1 0 0.213124 1.448222 -1.625275 8 1 0 0.213253 -1.448387 -1.625212 9 6 0 -1.151950 1.399514 0.387937 10 1 0 -0.980590 2.465684 0.252072 11 6 0 -1.152252 -1.399550 0.387672 12 1 0 -0.981161 -2.465744 0.251654 13 6 0 -0.644840 0.727825 1.441292 14 1 0 -0.097184 1.230832 2.234253 15 6 0 -0.645025 -0.728164 1.441163 16 1 0 -0.097535 -1.231446 2.234064 17 6 0 -2.125821 -0.771579 -0.570601 18 1 0 -1.987104 -1.154704 -1.598554 19 1 0 -3.136340 -1.125295 -0.262100 20 6 0 -2.125782 0.771929 -0.570319 21 1 0 -3.136201 1.125583 -0.261414 22 1 0 -1.987322 1.155418 -1.598169 23 8 0 1.722105 -1.167392 -0.242242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456642 0.000000 3 C 2.288198 1.404852 0.000000 4 C 2.288199 2.263532 1.349131 0.000000 5 H 1.097228 2.079446 3.003471 3.003466 0.000000 6 H 1.097306 2.082955 2.984304 2.984308 1.866441 7 H 3.257469 2.065970 1.068405 2.247083 3.881441 8 H 3.257466 3.321335 2.247088 1.068405 3.881432 9 C 3.798014 2.951403 2.473430 3.145538 4.801977 10 H 4.167507 3.038751 2.795362 3.803603 5.055109 11 C 3.798344 3.904824 3.145528 2.473519 4.802304 12 H 4.168073 4.555335 3.803662 2.795515 5.055698 13 C 3.301964 2.937647 2.857245 3.182437 4.377942 14 H 3.356619 3.073574 3.451665 3.903228 4.347849 15 C 3.302189 3.468459 3.182511 2.857235 4.378157 16 H 3.357035 3.898428 3.903400 3.451645 4.348258 17 C 4.657830 4.321272 3.218641 2.877184 5.633821 18 H 4.910461 4.581407 3.296206 2.783840 5.761266 19 H 5.659484 5.372207 4.319384 3.952381 6.662796 20 C 4.657778 3.881959 2.877152 3.218902 5.633778 21 H 5.659313 4.858440 3.952374 4.319601 6.662652 22 H 4.910646 3.949398 2.784053 3.296825 5.761472 23 O 1.456643 2.334812 2.263529 1.404848 2.079450 6 7 8 9 10 6 H 0.000000 7 H 3.911399 0.000000 8 H 3.911398 2.896609 0.000000 9 C 3.778249 2.432863 3.745275 0.000000 10 H 4.191945 2.446347 4.502156 1.088367 0.000000 11 C 3.778655 3.745132 2.432836 2.799064 3.871420 12 H 4.192613 4.502035 2.446277 3.871429 4.931429 13 C 2.940658 3.264797 3.856898 1.348288 2.132399 14 H 2.735680 3.878080 4.708508 2.133041 2.496860 15 C 2.940956 3.856957 3.264662 2.427606 3.424501 16 H 2.736258 4.708676 3.877843 3.382592 4.286824 17 C 4.825294 3.392716 2.653590 2.565320 3.531037 18 H 5.289272 3.408363 2.220029 3.341804 4.188687 19 H 5.709414 4.438484 3.630734 3.276433 4.219805 20 C 4.825176 2.653448 3.393182 1.503486 2.203769 21 H 5.709112 3.630728 4.438931 2.105694 2.589632 22 H 5.289350 2.220007 3.409261 2.168420 2.480664 23 O 2.082951 3.321331 2.065962 3.904654 4.555014 11 12 13 14 15 11 C 0.000000 12 H 1.088368 0.000000 13 C 2.427613 3.424505 0.000000 14 H 3.382593 4.286816 1.087074 0.000000 15 C 1.348288 2.132394 1.455989 2.183297 0.000000 16 H 2.133038 2.496845 2.183295 2.462278 1.087075 17 C 1.503486 2.203757 2.913629 3.999028 2.498367 18 H 2.168414 2.480730 3.819195 4.894178 3.350073 19 H 2.105712 2.589506 3.541634 4.584711 3.043923 20 C 2.565312 3.531052 2.498342 3.491622 2.913585 21 H 3.276227 4.219605 3.043731 3.933834 3.541342 22 H 3.341970 4.188917 3.350136 4.273846 3.819316 23 O 2.951714 3.039293 3.468221 3.897989 2.937699 16 17 18 19 20 16 H 0.000000 17 C 3.491643 0.000000 18 H 4.273795 1.105764 0.000000 19 H 3.934011 1.114197 1.762871 0.000000 20 C 3.998983 1.543508 2.188244 2.171562 0.000000 21 H 4.584375 2.171564 2.882373 2.250878 1.114199 22 H 4.894326 2.188240 2.310122 2.882182 1.105762 23 O 3.073644 3.882142 3.949427 4.858668 4.321439 21 22 23 21 H 0.000000 22 H 1.762875 0.000000 23 O 5.372266 4.581902 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): 1.8902827 1.0385665 0.9609858 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 378.9963641315 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= -0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.312318407148E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-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 0.001597487 -0.000000163 0.000863866 2 8 0.002802840 0.000134249 0.000138293 3 6 0.012059580 -0.000369745 -0.011576912 4 6 0.012057275 0.000369336 -0.011573640 5 1 0.000172994 -0.000000028 0.000180876 6 1 0.000019082 0.000000047 0.000047414 7 1 0.000446126 0.000063211 -0.000244232 8 1 0.000446011 -0.000063239 -0.000244071 9 6 -0.012534100 0.003399789 0.009154013 10 1 -0.001635910 0.000406181 0.001100907 11 6 -0.012532664 -0.003398460 0.009150933 12 1 -0.001635880 -0.000405973 0.001100619 13 6 -0.000493672 0.000655395 0.000308671 14 1 0.000402868 -0.000090622 -0.000191491 15 6 -0.000493818 -0.000656180 0.000308571 16 1 0.000402736 0.000090455 -0.000191346 17 6 -0.002245222 -0.000110094 0.001457091 18 1 0.000786151 0.000082844 0.000235986 19 1 -0.000482295 0.000049879 -0.000928094 20 6 -0.002246198 0.000110387 0.001456021 21 1 -0.000482738 -0.000049525 -0.000928357 22 1 0.000786217 -0.000083077 0.000235562 23 8 0.002803130 -0.000134667 0.000139320 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534100 RMS 0.004013594 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32021 # 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 2.380183 0.000053 0.331635 2 8 0 1.724511 1.167512 -0.242292 3 6 0 0.718274 0.674081 -1.089331 4 6 0 0.718335 -0.674174 -1.089307 5 1 0 3.427788 0.000084 0.005160 6 1 0 2.204310 0.000072 1.414680 7 1 0 0.219680 1.449126 -1.629421 8 1 0 0.219807 -1.449290 -1.629357 9 6 0 -1.165920 1.403095 0.398098 10 1 0 -1.002913 2.471152 0.267097 11 6 0 -1.166221 -1.403129 0.397829 12 1 0 -1.003484 -2.471210 0.266676 13 6 0 -0.645425 0.728495 1.441675 14 1 0 -0.092155 1.229792 2.231984 15 6 0 -0.645610 -0.728835 1.441546 16 1 0 -0.092507 -1.230408 2.231797 17 6 0 -2.128463 -0.771667 -0.568924 18 1 0 -1.976561 -1.153656 -1.595688 19 1 0 -3.143225 -1.124928 -0.274399 20 6 0 -2.128425 0.772017 -0.568643 21 1 0 -3.143092 1.125222 -0.273716 22 1 0 -1.976778 1.154368 -1.595309 23 8 0 1.724595 -1.167484 -0.242230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456797 0.000000 3 C 2.288099 1.404800 0.000000 4 C 2.288099 2.263103 1.348255 0.000000 5 H 1.097298 2.079729 2.998941 2.998936 0.000000 6 H 1.097232 2.082950 2.988755 2.988759 1.866453 7 H 3.257810 2.065902 1.068171 2.246950 3.881177 8 H 3.257807 3.322008 2.246954 1.068171 3.881169 9 C 3.814157 2.969881 2.508804 3.174561 4.819232 10 H 4.189969 3.065583 2.834052 3.833485 5.079951 11 C 3.814484 3.921006 3.174550 2.508884 4.819556 12 H 4.190532 4.576167 3.833543 2.834199 5.080537 13 C 3.304107 2.940251 2.875522 3.198936 4.380094 14 H 3.352020 3.070211 3.463631 3.913176 4.342917 15 C 3.304332 3.471155 3.199014 2.875508 4.380309 16 H 3.352439 3.895214 3.913353 3.463610 4.343328 17 C 4.662022 4.325796 3.234953 2.895610 5.638891 18 H 4.901718 4.573559 3.295324 2.783665 5.753332 19 H 5.669295 5.380629 4.337249 3.972266 6.672483 20 C 4.661971 3.886906 2.895583 3.235212 5.638850 21 H 5.669129 4.867889 3.972268 4.337469 6.672344 22 H 4.901905 3.940859 2.783882 3.295942 5.753539 23 O 1.456798 2.334996 2.263100 1.404796 2.079732 6 7 8 9 10 6 H 0.000000 7 H 3.912169 0.000000 8 H 3.912168 2.898416 0.000000 9 C 3.789507 2.456184 3.763896 0.000000 10 H 4.208262 2.477106 4.523434 1.088338 0.000000 11 C 3.789912 3.763751 2.456153 2.806224 3.879925 12 H 4.208929 4.523311 2.477034 3.879934 4.942362 13 C 2.941482 3.270986 3.862980 1.347239 2.131733 14 H 2.730192 3.880180 4.710069 2.132169 2.496244 15 C 2.941780 3.863040 3.270848 2.429944 3.427377 16 H 2.730774 4.710241 3.879943 3.383786 4.288407 17 C 4.827337 3.401522 2.664219 2.567335 3.532941 18 H 5.279497 3.405743 2.216431 3.342050 4.190131 19 H 5.719680 4.446456 3.640208 3.279159 4.219710 20 C 4.827220 2.664080 3.401987 1.503084 2.202793 21 H 5.719384 3.640205 4.446906 2.106598 2.585416 22 H 5.279577 2.216410 3.406638 2.166339 2.480099 23 O 2.082946 3.322005 2.065894 3.920838 4.575848 11 12 13 14 15 11 C 0.000000 12 H 1.088339 0.000000 13 C 2.429951 3.427381 0.000000 14 H 3.383787 4.288399 1.087196 0.000000 15 C 1.347239 2.131728 1.457330 2.183420 0.000000 16 H 2.132167 2.496231 2.183417 2.460200 1.087197 17 C 1.503085 2.202782 2.914171 3.999684 2.498534 18 H 2.166333 2.480167 3.813134 4.887012 3.343156 19 H 2.106616 2.585291 3.552336 4.597357 3.056049 20 C 2.567326 3.532955 2.498512 3.492773 2.914130 21 H 3.278955 4.219510 3.055863 3.949391 3.552050 22 H 3.342214 4.190358 3.343223 4.266810 3.813259 23 O 2.970189 3.066121 3.470917 3.894771 2.940304 16 17 18 19 20 16 H 0.000000 17 C 3.492792 0.000000 18 H 4.266755 1.106000 0.000000 19 H 3.949561 1.114128 1.762877 0.000000 20 C 3.999642 1.543685 2.187716 2.171359 0.000000 21 H 4.597027 2.171361 2.881266 2.250150 1.114130 22 H 4.887165 2.187713 2.308024 2.881075 1.105998 23 O 3.070281 3.887087 3.940887 4.868112 4.325964 21 22 23 21 H 0.000000 22 H 1.762881 0.000000 23 O 5.380694 4.574055 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): 1.8829482 1.0324555 0.9565202 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 378.5364300523 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= -0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.337524207479E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001518866 -0.000000103 0.000831277 2 8 0.002873461 0.000057216 -0.000130730 3 6 0.011084290 -0.000250284 -0.010411698 4 6 0.011082507 0.000249883 -0.010409100 5 1 0.000171301 -0.000000022 0.000196124 6 1 -0.000003914 0.000000043 0.000042555 7 1 0.000520567 0.000043077 -0.000346431 8 1 0.000520453 -0.000043105 -0.000346274 9 6 -0.011474745 0.002766062 0.008307509 10 1 -0.001592932 0.000353595 0.001076105 11 6 -0.011473549 -0.002764997 0.008304989 12 1 -0.001592886 -0.000353394 0.001075822 13 6 -0.000521239 0.000482230 0.000341421 14 1 0.000313163 -0.000067824 -0.000154740 15 6 -0.000521213 -0.000482986 0.000341373 16 1 0.000313080 0.000067692 -0.000154623 17 6 -0.002331635 -0.000084487 0.001411323 18 1 0.000728044 0.000084337 0.000240939 19 1 -0.000441187 0.000027145 -0.000868388 20 6 -0.002332578 0.000084891 0.001410323 21 1 -0.000441591 -0.000026805 -0.000868610 22 1 0.000728088 -0.000084534 0.000240544 23 8 0.002873648 -0.000057628 -0.000129710 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474745 RMS 0.003664684 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57807 # 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 2.382058 0.000053 0.332671 2 8 0 1.727285 1.167550 -0.242528 3 6 0 0.731740 0.673750 -1.101851 4 6 0 0.731798 -0.673844 -1.101824 5 1 0 3.430369 0.000084 0.008235 6 1 0 2.204055 0.000072 1.415298 7 1 0 0.227764 1.449768 -1.635133 8 1 0 0.227890 -1.449933 -1.635066 9 6 0 -1.179850 1.406244 0.408130 10 1 0 -1.026378 2.476398 0.282935 11 6 0 -1.180149 -1.406277 0.407859 12 1 0 -1.026947 -2.476453 0.282509 13 6 0 -0.646107 0.729025 1.442138 14 1 0 -0.087931 1.228958 2.230005 15 6 0 -0.646292 -0.729366 1.442009 16 1 0 -0.088284 -1.229576 2.229820 17 6 0 -2.131419 -0.771731 -0.567162 18 1 0 -1.965991 -1.152534 -1.592544 19 1 0 -3.150132 -1.124827 -0.286836 20 6 0 -2.131382 0.772081 -0.566882 21 1 0 -3.150005 1.125126 -0.286155 22 1 0 -1.966208 1.153243 -1.592170 23 8 0 1.727369 -1.167522 -0.242465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456925 0.000000 3 C 2.288072 1.404772 0.000000 4 C 2.288072 2.262767 1.347594 0.000000 5 H 1.097367 2.079989 2.994782 2.994778 0.000000 6 H 1.097163 2.082955 2.992924 2.992927 1.866460 7 H 3.258053 2.065807 1.067981 2.246819 3.880582 8 H 3.258050 3.322434 2.246823 1.067981 3.880574 9 C 3.830177 2.988606 2.543770 3.203299 4.836458 10 H 4.213335 3.093841 2.873700 3.864294 5.105897 11 C 3.830501 3.937101 3.203288 2.543844 4.836779 12 H 4.213896 4.597849 3.864351 2.873841 5.106479 13 C 3.306372 2.943364 2.893683 3.215340 4.382361 14 H 3.348272 3.067931 3.475828 3.923480 4.338759 15 C 3.306598 3.474165 3.215421 2.893666 4.382576 16 H 3.348694 3.892944 3.923662 3.475806 4.339173 17 C 4.666564 4.330796 3.251613 2.914354 5.644489 18 H 4.892897 4.565701 3.294517 2.783526 5.745583 19 H 5.679284 5.389448 4.355233 3.992114 6.682476 20 C 4.666515 3.892417 2.914331 3.251871 5.644450 21 H 5.679125 4.877670 3.992123 4.355457 6.682343 22 H 4.893085 3.932382 2.783747 3.295136 5.745791 23 O 1.456926 2.335073 2.262765 1.404769 2.079991 6 7 8 9 10 6 H 0.000000 7 H 3.913116 0.000000 8 H 3.913115 2.899701 0.000000 9 C 3.800332 2.481571 3.783402 0.000000 10 H 4.224942 2.511140 4.546206 1.088328 0.000000 11 C 3.800736 3.783256 2.481536 2.812521 3.887727 12 H 4.225608 4.546082 2.511066 3.887736 4.952851 13 C 2.942026 3.279134 3.870519 1.346358 2.131120 14 H 2.725272 3.884291 4.713276 2.131419 2.495571 15 C 2.942324 3.870582 3.278994 2.431958 3.429991 16 H 2.725858 4.713452 3.884053 3.384910 4.290061 17 C 4.829302 3.411944 2.677072 2.569095 3.534702 18 H 5.269241 3.403873 2.214355 3.341864 4.191592 19 H 5.729745 4.456078 3.651637 3.281967 4.219454 20 C 4.829188 2.676937 3.412408 1.502739 2.201799 21 H 5.729455 3.651638 4.456530 2.107741 2.580619 22 H 5.269323 2.214337 3.404766 2.164156 2.479927 23 O 2.082951 3.322431 2.065800 3.936936 4.597534 11 12 13 14 15 11 C 0.000000 12 H 1.088328 0.000000 13 C 2.431965 3.429995 0.000000 14 H 3.384911 4.290053 1.087303 0.000000 15 C 1.346358 2.131115 1.458391 2.183514 0.000000 16 H 2.131417 2.495558 2.183512 2.458533 1.087304 17 C 1.502740 2.201789 2.914740 4.000342 2.498832 18 H 2.164149 2.479998 3.806791 4.879600 3.336044 19 H 2.107758 2.580496 3.563182 4.609975 3.068307 20 C 2.569087 3.534715 2.498812 3.493853 2.914700 21 H 3.281766 4.219256 3.068127 3.964611 3.562902 22 H 3.342027 4.191816 3.336114 4.259423 3.806920 23 O 2.988911 3.094374 3.473927 3.892498 2.943417 16 17 18 19 20 16 H 0.000000 17 C 3.493870 0.000000 18 H 4.259365 1.106248 0.000000 19 H 3.964775 1.114018 1.762904 0.000000 20 C 4.000303 1.543812 2.187116 2.171299 0.000000 21 H 4.609652 2.171300 2.880325 2.249953 1.114020 22 H 4.879757 2.187112 2.305777 2.880135 1.106247 23 O 3.068003 3.892598 3.932410 4.877889 4.330966 21 22 23 21 H 0.000000 22 H 1.762907 0.000000 23 O 5.389519 4.566198 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): 1.8758877 1.0261805 0.9519684 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 378.0710666032 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= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.360616953658E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-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 0.001428376 -0.000000058 0.000796508 2 8 0.002921734 0.000002947 -0.000380358 3 6 0.010134355 -0.000170105 -0.009293458 4 6 0.010132995 0.000169714 -0.009291435 5 1 0.000167936 -0.000000017 0.000210527 6 1 -0.000028265 0.000000039 0.000037214 7 1 0.000563115 0.000029238 -0.000409587 8 1 0.000563008 -0.000029267 -0.000409442 9 6 -0.010452082 0.002208653 0.007501137 10 1 -0.001518479 0.000297014 0.001028818 11 6 -0.010451084 -0.002207804 0.007499093 12 1 -0.001518422 -0.000296826 0.001028549 13 6 -0.000568548 0.000355672 0.000364046 14 1 0.000236951 -0.000049177 -0.000122926 15 6 -0.000568387 -0.000356387 0.000364034 16 1 0.000236911 0.000049073 -0.000122835 17 6 -0.002362581 -0.000061203 0.001346047 18 1 0.000660740 0.000081919 0.000242382 19 1 -0.000398511 0.000010754 -0.000797951 20 6 -0.002363472 0.000061676 0.001345117 21 1 -0.000398876 -0.000010435 -0.000798138 22 1 0.000660767 -0.000082085 0.000242020 23 8 0.002921821 -0.000003337 -0.000379363 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452082 RMS 0.003330923 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387245 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83592 # 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 2.383984 0.000053 0.333761 2 8 0 1.730371 1.167546 -0.243035 3 6 0 0.745214 0.673498 -1.114082 4 6 0 0.745271 -0.673593 -1.114053 5 1 0 3.433139 0.000083 0.011838 6 1 0 2.203370 0.000073 1.415891 7 1 0 0.237166 1.450216 -1.642148 8 1 0 0.237290 -1.450382 -1.642079 9 6 0 -1.193746 1.408977 0.418041 10 1 0 -1.050691 2.481323 0.299380 11 6 0 -1.194044 -1.409010 0.417766 12 1 0 -1.051260 -2.481374 0.298950 13 6 0 -0.646928 0.729445 1.442684 14 1 0 -0.084466 1.228308 2.228303 15 6 0 -0.647114 -0.729787 1.442554 16 1 0 -0.084820 -1.228928 2.228119 17 6 0 -2.134675 -0.771769 -0.565324 18 1 0 -1.955540 -1.151377 -1.589120 19 1 0 -3.157028 -1.124941 -0.299266 20 6 0 -2.134640 0.772120 -0.565045 21 1 0 -3.156907 1.125245 -0.298588 22 1 0 -1.955757 1.152084 -1.588752 23 8 0 1.730454 -1.167518 -0.242971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457032 0.000000 3 C 2.288088 1.404756 0.000000 4 C 2.288087 2.262495 1.347091 0.000000 5 H 1.097433 2.080228 2.991008 2.991005 0.000000 6 H 1.097100 2.082968 2.996745 2.996747 1.866467 7 H 3.258223 2.065691 1.067829 2.246691 3.879794 8 H 3.258221 3.322673 2.246694 1.067829 3.879787 9 C 3.846079 3.007618 2.578351 3.231748 4.853663 10 H 4.237320 3.123224 2.913997 3.895736 5.132637 11 C 3.846401 3.953163 3.231736 2.578420 4.853982 12 H 4.237876 4.620155 3.895792 2.914133 5.133216 13 C 3.308800 2.947055 2.911742 3.231661 4.384774 14 H 3.345318 3.066731 3.488226 3.934086 4.335297 15 C 3.309025 3.477573 3.231745 2.911723 4.384988 16 H 3.345741 3.891607 3.934271 3.488203 4.335713 17 C 4.671440 4.336288 3.268592 2.933399 5.650614 18 H 4.884131 4.557991 3.293919 2.783585 5.738188 19 H 5.689390 5.398641 4.373306 4.011923 6.692740 20 C 4.671392 3.898507 2.933381 3.268850 5.650575 21 H 5.689236 4.887776 4.011939 4.373533 6.692613 22 H 4.884320 3.924121 2.783810 3.294538 5.738397 23 O 1.457033 2.335064 2.262493 1.404753 2.080230 6 7 8 9 10 6 H 0.000000 7 H 3.914138 0.000000 8 H 3.914137 2.900598 0.000000 9 C 3.810657 2.508702 3.803668 0.000000 10 H 4.241711 2.547800 4.570170 1.088334 0.000000 11 C 3.811061 3.803522 2.508663 2.817987 3.894772 12 H 4.242375 4.570044 2.547724 3.894781 4.962697 13 C 2.942261 3.288970 3.879336 1.345610 2.130550 14 H 2.720803 3.890126 4.717920 2.130773 2.494871 15 C 2.942560 3.879401 3.288828 2.433670 3.432339 16 H 2.721391 4.718099 3.889888 3.385948 4.291725 17 C 4.831106 3.423799 2.691865 2.570605 3.536289 18 H 5.258561 3.402801 2.213755 3.341323 4.193053 19 H 5.739450 4.467138 3.664758 3.284776 4.219025 20 C 4.830993 2.691733 3.424261 1.502440 2.200807 21 H 5.739165 3.664763 4.467594 2.109043 2.575395 22 H 5.258645 2.213740 3.403692 2.161914 2.480134 23 O 2.082965 3.322671 2.065685 3.953000 4.619843 11 12 13 14 15 11 C 0.000000 12 H 1.088334 0.000000 13 C 2.433676 3.432342 0.000000 14 H 3.385949 4.291718 1.087394 0.000000 15 C 1.345610 2.130546 1.459232 2.183600 0.000000 16 H 2.130771 2.494860 2.183598 2.457236 1.087395 17 C 1.502441 2.200797 2.915326 4.001002 2.499235 18 H 2.161908 2.480207 3.800236 4.872016 3.328779 19 H 2.109061 2.575273 3.574037 4.622448 3.080545 20 C 2.570596 3.536301 2.499216 3.494870 2.915290 21 H 3.284576 4.218828 3.080370 3.979409 3.573763 22 H 3.341485 4.193275 3.328853 4.251759 3.800369 23 O 3.007920 3.123752 3.477334 3.891159 2.947106 16 17 18 19 20 16 H 0.000000 17 C 3.494886 0.000000 18 H 4.251697 1.106504 0.000000 19 H 3.979567 1.113877 1.762951 0.000000 20 C 4.000965 1.543889 2.186469 2.171350 0.000000 21 H 4.622132 2.171352 2.879542 2.250187 1.113879 22 H 4.872179 2.186465 2.303460 2.879352 1.106502 23 O 3.066803 3.898686 3.924147 4.887992 4.336459 21 22 23 21 H 0.000000 22 H 1.762954 0.000000 23 O 5.398718 4.558490 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): 1.8691114 1.0197484 0.9473255 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 377.6014189123 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= -0.000158 0.000000 0.000032 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.381664378559E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-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 0.001330967 -0.000000030 0.000761390 2 8 0.002953416 -0.000031096 -0.000604535 3 6 0.009225107 -0.000115913 -0.008245618 4 6 0.009224087 0.000115534 -0.008244065 5 1 0.000163218 -0.000000013 0.000223822 6 1 -0.000052618 0.000000035 0.000031597 7 1 0.000581121 0.000019863 -0.000442431 8 1 0.000581024 -0.000019892 -0.000442300 9 6 -0.009479188 0.001733287 0.006742325 10 1 -0.001421769 0.000240845 0.000965697 11 6 -0.009478351 -0.001732605 0.006740675 12 1 -0.001421706 -0.000240674 0.000965446 13 6 -0.000632864 0.000263311 0.000381779 14 1 0.000173291 -0.000034580 -0.000095972 15 6 -0.000632599 -0.000263974 0.000381789 16 1 0.000173285 0.000034501 -0.000095904 17 6 -0.002351108 -0.000042326 0.001271719 18 1 0.000588653 0.000076738 0.000240636 19 1 -0.000356894 -0.000000017 -0.000721742 20 6 -0.002351934 0.000042834 0.001270865 21 1 -0.000357220 0.000000308 -0.000721901 22 1 0.000588666 -0.000076878 0.000240307 23 8 0.002953415 0.000030741 -0.000603579 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479188 RMS 0.003017313 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09379 # 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 2.385956 0.000053 0.334908 2 8 0 1.733799 1.167511 -0.243836 3 6 0 0.758702 0.673305 -1.126017 4 6 0 0.758758 -0.673400 -1.125985 5 1 0 3.436107 0.000083 0.016038 6 1 0 2.202176 0.000073 1.416450 7 1 0 0.247707 1.450522 -1.650241 8 1 0 0.247829 -1.450688 -1.650170 9 6 0 -1.207610 1.411319 0.427830 10 1 0 -1.075578 2.485854 0.316242 11 6 0 -1.207907 -1.411351 0.427554 12 1 0 -1.076146 -2.485903 0.315807 13 6 0 -0.647940 0.729778 1.443318 14 1 0 -0.081720 1.227817 2.226864 15 6 0 -0.648124 -0.730120 1.443188 16 1 0 -0.082074 -1.228438 2.226681 17 6 0 -2.138222 -0.771785 -0.563412 18 1 0 -1.945343 -1.150219 -1.585421 19 1 0 -3.163899 -1.125221 -0.311558 20 6 0 -2.138188 0.772137 -0.563135 21 1 0 -3.163784 1.125529 -0.310882 22 1 0 -1.945559 1.150924 -1.585059 23 8 0 1.733883 -1.167484 -0.243771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457124 0.000000 3 C 2.288127 1.404741 0.000000 4 C 2.288126 2.262265 1.346704 0.000000 5 H 1.097495 2.080450 2.987643 2.987640 0.000000 6 H 1.097045 2.082987 3.000166 3.000167 1.866477 7 H 3.258341 2.065561 1.067705 2.246566 3.878937 8 H 3.258339 3.322777 2.246569 1.067705 3.878930 9 C 3.861868 3.026957 2.612564 3.259908 4.870859 10 H 4.261663 3.153462 2.954662 3.927556 5.159891 11 C 3.862187 3.969248 3.259896 2.612628 4.871176 12 H 4.262216 4.642890 3.927610 2.954794 5.160466 13 C 3.311433 2.951403 2.929729 3.247926 4.387370 14 H 3.343101 3.066612 3.500801 3.944950 4.332457 15 C 3.311658 3.481467 3.248011 2.929708 4.387584 16 H 3.343526 3.891198 3.945138 3.500777 4.332874 17 C 4.676633 4.342298 3.285876 2.952738 5.657269 18 H 4.875545 4.550584 3.293653 2.783990 5.731306 19 H 5.699566 5.408202 4.391451 4.031708 6.703261 20 C 4.676588 3.905196 2.952723 3.286133 5.657231 21 H 5.699417 4.898222 4.031730 4.391682 6.703138 22 H 4.875736 3.916227 2.784218 3.294273 5.731516 23 O 1.457124 2.334994 2.262264 1.404739 2.080452 6 7 8 9 10 6 H 0.000000 7 H 3.915143 0.000000 8 H 3.915142 2.901210 0.000000 9 C 3.820422 2.537295 3.824588 0.000000 10 H 4.258314 2.586513 4.595057 1.088352 0.000000 11 C 3.820824 3.824443 2.537253 2.822670 3.901039 12 H 4.258977 4.594929 2.586435 3.901048 4.971757 13 C 2.942167 3.300267 3.889280 1.344970 2.130019 14 H 2.716672 3.897444 4.723811 2.130217 2.494171 15 C 2.942467 3.889347 3.300124 2.435106 3.434417 16 H 2.717262 4.723993 3.897205 3.386889 4.293344 17 C 4.832668 3.436933 2.708357 2.571876 3.537686 18 H 5.247506 3.402576 2.214606 3.340496 4.194502 19 H 5.748657 4.479462 3.679362 3.287521 4.218421 20 C 4.832556 2.708228 3.437394 1.502179 2.199834 21 H 5.748378 3.679371 4.479921 2.110447 2.569897 22 H 5.247592 2.214594 3.403466 2.159652 2.480695 23 O 2.082984 3.322775 2.065555 3.969087 4.642582 11 12 13 14 15 11 C 0.000000 12 H 1.088352 0.000000 13 C 2.435112 3.434420 0.000000 14 H 3.386889 4.293336 1.087471 0.000000 15 C 1.344970 2.130015 1.459898 2.183685 0.000000 16 H 2.130215 2.494161 2.183683 2.456255 1.087472 17 C 1.502180 2.199825 2.915921 4.001656 2.499715 18 H 2.159646 2.480771 3.793534 4.864326 3.321405 19 H 2.110465 2.569777 3.584781 4.634674 3.092630 20 C 2.571868 3.537697 2.499697 3.495826 2.915887 21 H 3.287325 4.218224 3.092460 3.993712 3.584514 22 H 3.340658 4.194721 3.321482 4.243886 3.793672 23 O 3.027256 3.153985 3.481228 3.890748 2.951453 16 17 18 19 20 16 H 0.000000 17 C 3.495841 0.000000 18 H 4.243821 1.106760 0.000000 19 H 3.993865 1.113715 1.763018 0.000000 20 C 4.001622 1.543922 2.185798 2.171484 0.000000 21 H 4.634364 2.171486 2.878903 2.250750 1.113717 22 H 4.864495 2.185794 2.301144 2.878714 1.106758 23 O 3.066684 3.905374 3.916251 4.898433 4.342471 21 22 23 21 H 0.000000 22 H 1.763021 0.000000 23 O 5.408286 4.551084 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): 1.8626188 1.0131623 0.9425829 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 377.1279745584 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= -0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.400763127661E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-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 0.001230700 -0.000000012 0.000726999 2 8 0.002971154 -0.000049014 -0.000800001 3 6 0.008365742 -0.000079011 -0.007280203 4 6 0.008364983 0.000078645 -0.007279022 5 1 0.000157363 -0.000000010 0.000235703 6 1 -0.000075866 0.000000030 0.000025821 7 1 0.000580900 0.000013510 -0.000452795 8 1 0.000580817 -0.000013538 -0.000452681 9 6 -0.008561446 0.001338051 0.006033492 10 1 -0.001310803 0.000188277 0.000892304 11 6 -0.008560736 -0.001337496 0.006032162 12 1 -0.001310736 -0.000188126 0.000892076 13 6 -0.000710580 0.000195917 0.000397651 14 1 0.000120471 -0.000023584 -0.000073287 15 6 -0.000710245 -0.000196518 0.000397666 16 1 0.000120491 0.000023524 -0.000073241 17 6 -0.002308501 -0.000028453 0.001196223 18 1 0.000515227 0.000069927 0.000236047 19 1 -0.000317852 -0.000006387 -0.000643443 20 6 -0.002309257 0.000028967 0.001195448 21 1 -0.000318141 0.000006649 -0.000643576 22 1 0.000515230 -0.000070045 0.000235752 23 8 0.002971085 0.000048698 -0.000799096 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561446 RMS 0.002726181 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846093 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35165 # 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 2.387966 0.000053 0.336121 2 8 0 1.737606 1.167457 -0.244953 3 6 0 0.772209 0.673155 -1.137655 4 6 0 0.772263 -0.673251 -1.137622 5 1 0 3.439277 0.000083 0.020905 6 1 0 2.200401 0.000074 1.416966 7 1 0 0.259240 1.450723 -1.659222 8 1 0 0.259361 -1.450890 -1.659149 9 6 0 -1.221438 1.413300 0.437494 10 1 0 -1.100784 2.489946 0.333344 11 6 0 -1.221734 -1.413331 0.437216 12 1 0 -1.101351 -2.489991 0.332905 13 6 0 -0.649196 0.730040 1.444051 14 1 0 -0.079667 1.227457 2.225681 15 6 0 -0.649380 -0.730384 1.443922 16 1 0 -0.080020 -1.228079 2.225499 17 6 0 -2.142056 -0.771783 -0.561421 18 1 0 -1.935525 -1.149088 -1.581452 19 1 0 -3.170744 -1.125620 -0.323586 20 6 0 -2.142023 0.772136 -0.561145 21 1 0 -3.170634 1.125934 -0.322913 22 1 0 -1.935742 1.149791 -1.581095 23 8 0 1.737690 -1.167430 -0.244887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457205 0.000000 3 C 2.288177 1.404722 0.000000 4 C 2.288177 2.262068 1.346406 0.000000 5 H 1.097550 2.080654 2.984718 2.984715 0.000000 6 H 1.096999 2.083011 3.003143 3.003143 1.866494 7 H 3.258422 2.065421 1.067605 2.246447 3.878120 8 H 3.258419 3.322785 2.246449 1.067605 3.878114 9 C 3.877544 3.046657 2.646420 3.287785 4.888046 10 H 4.286135 3.184315 2.995441 3.959527 5.187406 11 C 3.877861 3.985413 3.287773 2.646480 4.888361 12 H 4.286684 4.665889 3.959579 2.995567 5.187978 13 C 3.314323 2.956500 2.947683 3.264170 4.390192 14 H 3.341582 3.067591 3.513541 3.956044 4.330179 15 C 3.314548 3.485943 3.264257 2.947660 4.390407 16 H 3.342007 3.891720 3.956234 3.513517 4.330597 17 C 4.682138 4.348860 3.303457 2.972368 5.664464 18 H 4.867257 4.543623 3.293835 2.784874 5.725088 19 H 5.709782 5.418144 4.409668 4.051493 6.714034 20 C 4.682093 3.912516 2.972357 3.303714 5.664429 21 H 5.709638 4.909035 4.051521 4.409904 6.713916 22 H 4.867450 3.908846 2.785106 3.294456 5.725300 23 O 1.457205 2.334887 2.262066 1.404720 2.080656 6 7 8 9 10 6 H 0.000000 7 H 3.916047 0.000000 8 H 3.916046 2.901613 0.000000 9 C 3.829564 2.567105 3.846071 0.000000 10 H 4.274521 2.626779 4.620628 1.088379 0.000000 11 C 3.829966 3.845925 2.567060 2.826631 3.906531 12 H 4.275182 4.620499 2.626698 3.906539 4.979937 13 C 2.941732 3.312845 3.900228 1.344419 2.129524 14 H 2.712785 3.906044 4.730791 2.129739 2.493491 15 C 2.942031 3.900297 3.312701 2.436294 3.436229 16 H 2.713376 4.730976 3.905805 3.387725 4.294871 17 C 4.833913 3.451221 2.726352 2.572928 3.538888 18 H 5.236122 3.403243 2.216900 3.339446 4.195927 19 H 5.757249 4.492912 3.695287 3.290160 4.217654 20 C 4.833803 2.726228 3.451680 1.501948 2.198900 21 H 5.756975 3.695301 4.493374 2.111910 2.564270 22 H 5.236211 2.216892 3.404131 2.157399 2.481581 23 O 2.083008 3.322783 2.065416 3.985254 4.665585 11 12 13 14 15 11 C 0.000000 12 H 1.088380 0.000000 13 C 2.436299 3.436232 0.000000 14 H 3.387726 4.294865 1.087535 0.000000 15 C 1.344419 2.129520 1.460424 2.183772 0.000000 16 H 2.129738 2.493482 2.183770 2.455537 1.087536 17 C 1.501949 2.198892 2.916509 4.002293 2.500240 18 H 2.157392 2.481659 3.786745 4.856587 3.313966 19 H 2.111927 2.564152 3.595306 4.646557 3.104444 20 C 2.572921 3.538898 2.500224 3.496717 2.916478 21 H 3.289965 4.217457 3.104279 4.007457 3.595045 22 H 3.339608 4.196143 3.314047 4.235870 3.786887 23 O 3.046953 3.184833 3.485703 3.891269 2.956549 16 17 18 19 20 16 H 0.000000 17 C 3.496730 0.000000 18 H 4.235801 1.107012 0.000000 19 H 4.007606 1.113537 1.763105 0.000000 20 C 4.002262 1.543919 2.185124 2.171677 0.000000 21 H 4.646254 2.171679 2.878392 2.251555 1.113539 22 H 4.856761 2.185120 2.298879 2.878203 1.107011 23 O 3.067662 3.912692 3.908869 4.909242 4.349035 21 22 23 21 H 0.000000 22 H 1.763108 0.000000 23 O 5.418233 4.544125 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): 1.8564025 1.0064226 0.9377296 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 376.6507571483 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= -0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.418027857000E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-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 0.001130796 -0.000000003 0.000693712 2 8 0.002975603 -0.000055239 -0.000965245 3 6 0.007561631 -0.000053756 -0.006402130 4 6 0.007561073 0.000053406 -0.006401235 5 1 0.000150507 -0.000000008 0.000245839 6 1 -0.000097141 0.000000026 0.000019927 7 1 0.000567538 0.000009156 -0.000447081 8 1 0.000567468 -0.000009184 -0.000446982 9 6 -0.007700459 0.001016682 0.005374492 10 1 -0.001192175 0.000141372 0.000813088 11 6 -0.007699847 -0.001016226 0.005373416 12 1 -0.001192107 -0.000141242 0.000812884 13 6 -0.000797304 0.000146709 0.000413516 14 1 0.000076569 -0.000015634 -0.000054062 15 6 -0.000796928 -0.000147239 0.000413526 16 1 0.000076607 0.000015589 -0.000054033 17 6 -0.002243957 -0.000019154 0.001124633 18 1 0.000442997 0.000062435 0.000228961 19 1 -0.000282227 -0.000009636 -0.000565680 20 6 -0.002244639 0.000019651 0.001123945 21 1 -0.000282481 0.000009868 -0.000565792 22 1 0.000442993 -0.000062535 0.000228701 23 8 0.002975484 0.000054959 -0.000964399 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700459 RMS 0.002458304 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114338 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60951 # 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 2.390011 0.000053 0.337405 2 8 0 1.741828 1.167393 -0.246405 3 6 0 0.785737 0.673039 -1.149000 4 6 0 0.785790 -0.673135 -1.148965 5 1 0 3.442655 0.000083 0.026505 6 1 0 2.197980 0.000074 1.417431 7 1 0 0.271640 1.450847 -1.668928 8 1 0 0.271759 -1.451015 -1.668852 9 6 0 -1.235217 1.414954 0.447020 10 1 0 -1.126070 2.493572 0.350517 11 6 0 -1.235511 -1.414984 0.446740 12 1 0 -1.126636 -2.493615 0.350074 13 6 0 -0.650755 0.730246 1.444901 14 1 0 -0.078300 1.227202 2.224755 15 6 0 -0.650938 -0.730590 1.444772 16 1 0 -0.078652 -1.227825 2.224574 17 6 0 -2.146177 -0.771767 -0.559339 18 1 0 -1.926209 -1.148000 -1.577221 19 1 0 -3.177568 -1.126104 -0.335232 20 6 0 -2.146145 0.772121 -0.559065 21 1 0 -3.177464 1.126422 -0.334560 22 1 0 -1.926426 1.148701 -1.576871 23 8 0 1.741911 -1.167367 -0.246337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457278 0.000000 3 C 2.288232 1.404697 0.000000 4 C 2.288232 2.261895 1.346174 0.000000 5 H 1.097597 2.080843 2.982264 2.982261 0.000000 6 H 1.096964 2.083040 3.005641 3.005641 1.866519 7 H 3.258477 2.065278 1.067524 2.246333 3.877441 8 H 3.258475 3.322728 2.246335 1.067524 3.877435 9 C 3.893101 3.066744 2.679920 3.315382 4.905220 10 H 4.310527 3.215572 3.036100 3.991453 5.214952 11 C 3.893417 4.001708 3.315369 2.679977 4.905533 12 H 4.311072 4.689014 3.991502 3.036221 5.215520 13 C 3.317527 2.962442 2.965654 3.280439 4.393289 14 H 3.340740 3.069702 3.526455 3.967357 4.328424 15 C 3.317751 3.491095 3.280528 2.965630 4.393503 16 H 3.341165 3.893193 3.967550 3.526430 4.328841 17 C 4.687948 4.356013 3.321337 2.992293 5.672214 18 H 4.859381 4.537248 3.294572 2.786367 5.719680 19 H 5.720018 5.428487 4.427970 4.071308 6.725065 20 C 4.687905 3.920501 2.992285 3.321594 5.672179 21 H 5.719880 4.920252 4.071342 4.428210 6.724952 22 H 4.859576 3.902124 2.786603 3.295195 5.719893 23 O 1.457278 2.334760 2.261894 1.404696 2.080844 6 7 8 9 10 6 H 0.000000 7 H 3.916776 0.000000 8 H 3.916775 2.901862 0.000000 9 C 3.838023 2.597911 3.868032 0.000000 10 H 4.290122 2.668150 4.646671 1.088413 0.000000 11 C 3.838423 3.867886 2.597863 2.829938 3.911272 12 H 4.290782 4.646539 2.668068 3.911279 4.987187 13 C 2.940951 3.326561 3.912082 1.343945 2.129066 14 H 2.709071 3.915769 4.738731 2.129331 2.492847 15 C 2.941250 3.912153 3.326415 2.437263 3.437785 16 H 2.709662 4.738918 3.915529 3.388454 4.296274 17 C 4.834776 3.466560 2.745689 2.573783 3.539901 18 H 5.224457 3.404843 2.220648 3.338227 4.197314 19 H 5.765121 4.507378 3.712407 3.292662 4.216746 20 C 4.834667 2.745569 3.467018 1.501743 2.198019 21 H 5.764853 3.712426 4.507844 2.113396 2.558641 22 H 5.224549 2.220644 3.405731 2.155179 2.482754 23 O 2.083037 3.322726 2.065273 4.001552 4.688713 11 12 13 14 15 11 C 0.000000 12 H 1.088413 0.000000 13 C 2.437268 3.437788 0.000000 14 H 3.388455 4.296268 1.087586 0.000000 15 C 1.343945 2.129063 1.460836 2.183859 0.000000 16 H 2.129330 2.492839 2.183857 2.455027 1.087587 17 C 1.501744 2.198012 2.917072 4.002896 2.500779 18 H 2.155171 2.482834 3.779922 4.848854 3.306507 19 H 2.113413 2.558526 3.605508 4.658009 3.115879 20 C 2.573776 3.539910 2.500765 3.497533 2.917044 21 H 3.292469 4.216549 3.115718 4.020581 3.605253 22 H 3.338390 4.197529 3.306591 4.227776 3.780070 23 O 3.067037 3.216084 3.490855 3.892740 2.962490 16 17 18 19 20 16 H 0.000000 17 C 3.497545 0.000000 18 H 4.227705 1.107258 0.000000 19 H 4.020725 1.113349 1.763212 0.000000 20 C 4.002868 1.543888 2.184463 2.171909 0.000000 21 H 4.657712 2.171912 2.877993 2.252526 1.113351 22 H 4.849034 2.184458 2.296702 2.877805 1.107257 23 O 3.069773 3.920675 3.902145 4.920455 4.356190 21 22 23 21 H 0.000000 22 H 1.763215 0.000000 23 O 5.428582 4.537751 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): 1.8504507 0.9995287 0.9327542 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 376.1694846879 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= -0.000196 0.000000 0.000064 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.433583960250E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-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 0.001033736 0.000000002 0.000661327 2 8 0.002966291 -0.000053830 -0.001099843 3 6 0.006815639 -0.000036432 -0.005611861 4 6 0.006815232 0.000036100 -0.005611181 5 1 0.000142727 -0.000000006 0.000253896 6 1 -0.000115776 0.000000021 0.000013895 7 1 0.000544978 0.000006121 -0.000430245 8 1 0.000544920 -0.000006149 -0.000430160 9 6 -0.006896264 0.000760682 0.004764119 10 1 -0.001071077 0.000101244 0.000731497 11 6 -0.006895732 -0.000760301 0.004763240 12 1 -0.001071010 -0.000101133 0.000731318 13 6 -0.000888190 0.000110758 0.000430561 14 1 0.000039838 -0.000010118 -0.000037478 15 6 -0.000887797 -0.000111210 0.000430555 16 1 0.000039888 0.000010085 -0.000037463 17 6 -0.002164690 -0.000013494 0.001059515 18 1 0.000373732 0.000054934 0.000219690 19 1 -0.000250389 -0.000010841 -0.000490301 20 6 -0.002165304 0.000013959 0.001058918 21 1 -0.000250612 0.000011042 -0.000490395 22 1 0.000373723 -0.000055016 0.000219462 23 8 0.002966138 0.000053583 -0.001099065 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896264 RMS 0.002213568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374527 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86737 # 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 2.392087 0.000053 0.338767 2 8 0 1.746498 1.167328 -0.248209 3 6 0 0.799289 0.672948 -1.160057 4 6 0 0.799342 -0.673045 -1.160021 5 1 0 3.446245 0.000083 0.032901 6 1 0 2.194852 0.000075 1.417831 7 1 0 0.284796 1.450915 -1.679218 8 1 0 0.284914 -1.451083 -1.679141 9 6 0 -1.248922 1.416317 0.456388 10 1 0 -1.151212 2.496730 0.367597 11 6 0 -1.249216 -1.416346 0.456106 12 1 0 -1.151776 -2.496769 0.367150 13 6 0 -0.652679 0.730405 1.445886 14 1 0 -0.077630 1.227026 2.224102 15 6 0 -0.652862 -0.730751 1.445757 16 1 0 -0.077981 -1.227650 2.223921 17 6 0 -2.150589 -0.771741 -0.557152 18 1 0 -1.917514 -1.146966 -1.572744 19 1 0 -3.184385 -1.126641 -0.346373 20 6 0 -2.150558 0.772096 -0.556879 21 1 0 -3.184286 1.126965 -0.345703 22 1 0 -1.917732 1.147665 -1.572398 23 8 0 1.746581 -1.167302 -0.248141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457347 0.000000 3 C 2.288289 1.404665 0.000000 4 C 2.288289 2.261743 1.345993 0.000000 5 H 1.097635 2.081016 2.980314 2.980312 0.000000 6 H 1.096941 2.083072 3.007634 3.007633 1.866552 7 H 3.258519 2.065135 1.067457 2.246226 3.876987 8 H 3.258516 3.322630 2.246228 1.067457 3.876982 9 C 3.908528 3.087231 2.713054 3.342693 4.922363 10 H 4.334650 3.247036 3.076420 4.023151 5.242316 11 C 3.908842 4.018175 3.342679 2.713107 4.922675 12 H 4.335192 4.712141 4.023198 3.076537 5.242880 13 C 3.321104 2.969328 2.983698 3.296785 4.396712 14 H 3.340578 3.073000 3.539566 3.978900 4.327176 15 C 3.321328 3.497021 3.296874 2.983673 4.396926 16 H 3.341002 3.895648 3.979093 3.539540 4.327594 17 C 4.694065 4.363797 3.339521 3.012521 5.680531 18 H 4.852030 4.531593 3.295970 2.788592 5.715219 19 H 5.730262 5.439259 4.446376 4.091192 6.736365 20 C 4.694024 3.929190 3.012516 3.339779 5.680498 21 H 5.730129 4.931913 4.091232 4.446621 6.736257 22 H 4.852227 3.896209 2.788832 3.296593 5.715433 23 O 1.457346 2.334631 2.261742 1.404663 2.081017 6 7 8 9 10 6 H 0.000000 7 H 3.917265 0.000000 8 H 3.917264 2.901998 0.000000 9 C 3.845737 2.629506 3.890388 0.000000 10 H 4.304929 2.710221 4.672988 1.088449 0.000000 11 C 3.846136 3.890243 2.629456 2.832663 3.915303 12 H 4.305587 4.672855 2.710137 3.915309 4.993499 13 C 2.939831 3.341297 3.924763 1.343535 2.128648 14 H 2.705487 3.926498 4.747527 2.128983 2.492255 15 C 2.940130 3.924836 3.341150 2.438040 3.439101 16 H 2.706079 4.747716 3.926258 3.389076 4.297530 17 C 4.835196 3.482863 2.766232 2.574464 3.540737 18 H 5.212561 3.407417 2.225870 3.336886 4.198649 19 H 5.772183 4.522774 3.730625 3.295009 4.215728 20 C 4.835089 2.766115 3.483320 1.501559 2.197205 21 H 5.771920 3.730648 4.523244 2.114878 2.553125 22 H 5.212656 2.225870 3.408304 2.153011 2.484172 23 O 2.083069 3.322629 2.065130 4.018021 4.711843 11 12 13 14 15 11 C 0.000000 12 H 1.088450 0.000000 13 C 2.438045 3.439103 0.000000 14 H 3.389077 4.297525 1.087628 0.000000 15 C 1.343535 2.128645 1.461157 2.183943 0.000000 16 H 2.128982 2.492248 2.183941 2.454677 1.087629 17 C 1.501560 2.197199 2.917591 4.003449 2.501302 18 H 2.153003 2.484253 3.773123 4.841183 3.299079 19 H 2.114895 2.553011 3.615294 4.668942 3.126830 20 C 2.574458 3.540745 2.501289 3.498263 2.917566 21 H 3.294818 4.215532 3.126673 4.033017 3.615045 22 H 3.337049 4.198862 3.299167 4.219679 3.773275 23 O 3.087520 3.247543 3.496780 3.895195 2.969376 16 17 18 19 20 16 H 0.000000 17 C 3.498274 0.000000 18 H 4.219604 1.107494 0.000000 19 H 4.033158 1.113156 1.763338 0.000000 20 C 4.003424 1.543837 2.183824 2.172168 0.000000 21 H 4.668652 2.172171 2.877690 2.253606 1.113158 22 H 4.841368 2.183820 2.294631 2.877502 1.107493 23 O 3.073069 3.929363 3.896226 4.932112 4.363975 21 22 23 21 H 0.000000 22 H 1.763340 0.000000 23 O 5.439360 4.532099 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): 1.8447490 0.9924795 0.9276453 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 375.6837019908 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 0.000080 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.447562470737E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000941397 0.000000001 0.000629207 2 8 0.002942257 -0.000048111 -0.001204108 3 6 0.006128824 -0.000024563 -0.004906978 4 6 0.006128535 0.000024249 -0.004906468 5 1 0.000134065 -0.000000003 0.000259554 6 1 -0.000131276 0.000000015 0.000007670 7 1 0.000516220 0.000003968 -0.000406032 8 1 0.000516172 -0.000003995 -0.000405960 9 6 -0.006148479 0.000560667 0.004200951 10 1 -0.000951436 0.000068266 0.000650160 11 6 -0.006148014 -0.000560347 0.004200232 12 1 -0.000951372 -0.000068174 0.000650005 13 6 -0.000978298 0.000084369 0.000449511 14 1 0.000008903 -0.000006454 -0.000022860 15 6 -0.000977902 -0.000084741 0.000449487 16 1 0.000008958 0.000006429 -0.000022857 17 6 -0.002076095 -0.000010430 0.001001398 18 1 0.000308608 0.000047823 0.000208538 19 1 -0.000222454 -0.000010807 -0.000418607 20 6 -0.002076645 0.000010853 0.001000894 21 1 -0.000222647 0.000010978 -0.000418684 22 1 0.000308595 -0.000047890 0.000208343 23 8 0.002942085 0.000047895 -0.001203396 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148479 RMS 0.001991338 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606703 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12522 # 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 2.394193 0.000053 0.340210 2 8 0 1.751649 1.167268 -0.250380 3 6 0 0.812866 0.672877 -1.170833 4 6 0 0.812918 -0.672975 -1.170796 5 1 0 3.450046 0.000083 0.040143 6 1 0 2.190973 0.000075 1.418152 7 1 0 0.298607 1.450941 -1.689967 8 1 0 0.298724 -1.451110 -1.689888 9 6 0 -1.262521 1.417425 0.465571 10 1 0 -1.175991 2.499428 0.384422 11 6 0 -1.262814 -1.417453 0.465288 12 1 0 -1.176554 -2.499465 0.383970 13 6 0 -0.655030 0.730529 1.447032 14 1 0 -0.077687 1.226908 2.223747 15 6 0 -0.655212 -0.730875 1.446902 16 1 0 -0.078036 -1.227532 2.223566 17 6 0 -2.155300 -0.771709 -0.554841 18 1 0 -1.909561 -1.145989 -1.568038 19 1 0 -3.191212 -1.127211 -0.356888 20 6 0 -2.155270 0.772065 -0.554569 21 1 0 -3.191119 1.127539 -0.356220 22 1 0 -1.909779 1.146687 -1.567698 23 8 0 1.751731 -1.167242 -0.250311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457412 0.000000 3 C 2.288349 1.404624 0.000000 4 C 2.288348 2.261608 1.345852 0.000000 5 H 1.097664 2.081173 2.978899 2.978897 0.000000 6 H 1.096931 2.083109 3.009100 3.009100 1.866594 7 H 3.258554 2.064996 1.067401 2.246124 3.876834 8 H 3.258552 3.322510 2.246126 1.067402 3.876829 9 C 3.923802 3.108116 2.745798 3.369706 4.939448 10 H 4.358331 3.278521 3.116193 4.054454 5.269296 11 C 3.924114 4.034842 3.369692 2.745848 4.939758 12 H 4.358869 4.735155 4.054499 3.116306 5.269856 13 C 3.325118 2.977256 3.001876 3.313264 4.400516 14 H 3.341119 3.077553 3.552916 3.990697 4.326445 15 C 3.325341 3.503811 3.313354 3.001850 4.400729 16 H 3.341544 3.899131 3.990891 3.552890 4.326862 17 C 4.700492 4.372250 3.358018 3.033062 5.689427 18 H 4.845320 4.526791 3.298129 2.791673 5.711840 19 H 5.740508 5.450491 4.464915 4.111184 6.747944 20 C 4.700452 3.938620 3.033060 3.358276 5.689395 21 H 5.740379 4.944060 4.111229 4.465165 6.747839 22 H 4.845519 3.891247 2.791915 3.298754 5.712056 23 O 1.457412 2.334510 2.261608 1.404622 2.081174 6 7 8 9 10 6 H 0.000000 7 H 3.917456 0.000000 8 H 3.917455 2.902052 0.000000 9 C 3.852650 2.661689 3.913053 0.000000 10 H 4.318774 2.752608 4.699393 1.088486 0.000000 11 C 3.853048 3.912908 2.661637 2.834879 3.918678 12 H 4.319429 4.699258 2.752522 3.918683 4.998892 13 C 2.938389 3.356959 3.938205 1.343182 2.128272 14 H 2.702022 3.938140 4.757101 2.128688 2.491726 15 C 2.938687 3.938279 3.356811 2.438653 3.440194 16 H 2.702612 4.757291 3.937900 3.389595 4.298626 17 C 4.835126 3.500050 2.787857 2.574996 3.541412 18 H 5.200497 3.411000 2.232592 3.335464 4.199915 19 H 5.778361 4.539032 3.749861 3.297190 4.214637 20 C 4.835021 2.787744 3.500506 1.501392 2.196468 21 H 5.778104 3.749888 4.539505 2.116333 2.547816 22 H 5.200594 2.232597 3.411886 2.150913 2.485784 23 O 2.083106 3.322509 2.064992 4.034689 4.734861 11 12 13 14 15 11 C 0.000000 12 H 1.088486 0.000000 13 C 2.438657 3.440195 0.000000 14 H 3.389595 4.298621 1.087661 0.000000 15 C 1.343182 2.128270 1.461404 2.184019 0.000000 16 H 2.128688 2.491720 2.184017 2.454441 1.087661 17 C 1.501392 2.196463 2.918051 4.003936 2.501781 18 H 2.150904 2.485866 3.766406 4.833637 3.291744 19 H 2.116349 2.547705 3.624575 4.679273 3.137203 20 C 2.574991 3.541419 2.501769 3.498897 2.918029 21 H 3.297002 4.214440 3.137050 4.044696 3.624331 22 H 3.335628 4.200125 3.291835 4.211657 3.766563 23 O 3.108403 3.279022 3.503570 3.898678 2.977301 16 17 18 19 20 16 H 0.000000 17 C 3.498907 0.000000 18 H 4.211579 1.107719 0.000000 19 H 4.044833 1.112961 1.763482 0.000000 20 C 4.003914 1.543774 2.183214 2.172442 0.000000 21 H 4.678990 2.172445 2.877468 2.254750 1.112963 22 H 4.833827 2.183210 2.292677 2.877281 1.107718 23 O 3.077621 3.938791 3.891262 4.944255 4.372430 21 22 23 21 H 0.000000 22 H 1.763485 0.000000 23 O 5.450597 4.527299 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): 1.8392815 0.9852752 0.9223933 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 375.1928954495 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= -0.000228 0.000000 0.000099 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.460096311869E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-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 0.000855150 0.000000003 0.000596454 2 8 0.002902488 -0.000040568 -0.001278859 3 6 0.005500867 -0.000016468 -0.004283199 4 6 0.005500648 0.000016174 -0.004282792 5 1 0.000124561 -0.000000003 0.000262515 6 1 -0.000143273 0.000000015 0.000001192 7 1 0.000483536 0.000002411 -0.000377265 8 1 0.000483499 -0.000002439 -0.000377205 9 6 -0.005456683 0.000407220 0.003683716 10 1 -0.000836164 0.000042302 0.000571074 11 6 -0.005456263 -0.000406945 0.003683113 12 1 -0.000836103 -0.000042225 0.000570941 13 6 -0.001062928 0.000064793 0.000470633 14 1 -0.000017215 -0.000004137 -0.000009747 15 6 -0.001062555 -0.000065089 0.000470594 16 1 -0.000017161 0.000004119 -0.000009749 17 6 -0.001982115 -0.000008965 0.000949475 18 1 0.000248421 0.000041278 0.000195779 19 1 -0.000198330 -0.000010089 -0.000351529 20 6 -0.001982608 0.000009343 0.000949064 21 1 -0.000198497 0.000010232 -0.000351591 22 1 0.000248405 -0.000041332 0.000195612 23 8 0.002902321 0.000040370 -0.001278227 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500867 RMS 0.001790632 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792362 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38308 # 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 2.396328 0.000053 0.341733 2 8 0 1.757305 1.167215 -0.252926 3 6 0 0.826467 0.672822 -1.181338 4 6 0 0.826518 -0.672920 -1.181300 5 1 0 3.454053 0.000083 0.048265 6 1 0 2.186314 0.000076 1.418375 7 1 0 0.312977 1.450938 -1.701058 8 1 0 0.313093 -1.451108 -1.700977 9 6 0 -1.275973 1.418314 0.474536 10 1 0 -1.200201 2.501689 0.400829 11 6 0 -1.276265 -1.418341 0.474251 12 1 0 -1.200762 -2.501724 0.400374 13 6 0 -0.657866 0.730622 1.448366 14 1 0 -0.078507 1.226828 2.223727 15 6 0 -0.658047 -0.730970 1.448237 16 1 0 -0.078855 -1.227453 2.223545 17 6 0 -2.160317 -0.771675 -0.552391 18 1 0 -1.902468 -1.145073 -1.563132 19 1 0 -3.198070 -1.127794 -0.366656 20 6 0 -2.160288 0.772031 -0.552120 21 1 0 -3.197982 1.128126 -0.365989 22 1 0 -1.902687 1.145770 -1.562796 23 8 0 1.757387 -1.167190 -0.252856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457476 0.000000 3 C 2.288411 1.404575 0.000000 4 C 2.288411 2.261490 1.345742 0.000000 5 H 1.097682 2.081314 2.978038 2.978037 0.000000 6 H 1.096934 2.083149 3.010029 3.010029 1.866645 7 H 3.258590 2.064864 1.067354 2.246029 3.877044 8 H 3.258589 3.322380 2.246031 1.067355 3.877039 9 C 3.938896 3.129382 2.778116 3.396399 4.956434 10 H 4.381403 3.309843 3.155216 4.085201 5.295698 11 C 3.939206 4.051720 3.396383 2.778165 4.956743 12 H 4.381938 4.757948 4.085242 3.155325 5.296255 13 C 3.329635 2.986312 3.020253 3.329935 4.404753 14 H 3.342408 3.083435 3.566562 4.002789 4.326260 15 C 3.329858 3.511550 3.330026 3.020226 4.404966 16 H 3.342831 3.903694 4.002984 3.566535 4.326676 17 C 4.707232 4.381407 3.376836 3.053926 5.698907 18 H 4.839367 4.522969 3.301150 2.795727 5.709667 19 H 5.750752 5.462211 4.483617 4.131328 6.759809 20 C 4.707194 3.948825 3.053926 3.377094 5.698877 21 H 5.750628 4.956730 4.131378 4.483871 6.759708 22 H 4.839569 3.887385 2.795974 3.301777 5.709885 23 O 1.457476 2.334405 2.261489 1.404574 2.081315 6 7 8 9 10 6 H 0.000000 7 H 3.917301 0.000000 8 H 3.917301 2.902046 0.000000 9 C 3.858713 2.694260 3.935933 0.000000 10 H 4.331507 2.794944 4.725701 1.088520 0.000000 11 C 3.859110 3.935788 2.694207 2.836655 3.921456 12 H 4.332160 4.725564 2.794857 3.921460 5.003413 13 C 2.936657 3.373464 3.952350 1.342878 2.127942 14 H 2.698690 3.950622 4.767388 2.128440 2.491269 15 C 2.936955 3.952425 3.373315 2.439128 3.441086 16 H 2.699280 4.767580 3.950382 3.390016 4.299559 17 C 4.834533 3.518043 2.810451 2.575402 3.541943 18 H 5.188341 3.415625 2.240841 3.333998 4.201095 19 H 5.783599 4.556089 3.770042 3.299201 4.213509 20 C 4.834430 2.810341 3.518499 1.501238 2.195813 21 H 5.783346 3.770073 4.556565 2.117736 2.542796 22 H 5.188441 2.240851 3.416511 2.148901 2.487535 23 O 2.083146 3.322379 2.064861 4.051568 4.757657 11 12 13 14 15 11 C 0.000000 12 H 1.088520 0.000000 13 C 2.439131 3.441088 0.000000 14 H 3.390016 4.299555 1.087686 0.000000 15 C 1.342878 2.127939 1.461592 2.184084 0.000000 16 H 2.128440 2.491264 2.184083 2.454281 1.087687 17 C 1.501239 2.195808 2.918438 4.004344 2.502195 18 H 2.148892 2.487619 3.759839 4.826287 3.284571 19 H 2.117753 2.542687 3.633270 4.688923 3.146907 20 C 2.575396 3.541949 2.502185 3.499425 2.918418 21 H 3.299014 4.213313 3.146757 4.055550 3.633032 22 H 3.334162 4.201303 3.284665 4.203803 3.760000 23 O 3.129666 3.310338 3.511310 3.903241 2.986356 16 17 18 19 20 16 H 0.000000 17 C 3.499434 0.000000 18 H 4.203722 1.107930 0.000000 19 H 4.055685 1.112767 1.763644 0.000000 20 C 4.004325 1.543706 2.182637 2.172723 0.000000 21 H 4.688645 2.172726 2.877315 2.255920 1.112770 22 H 4.826483 2.182633 2.290843 2.877128 1.107929 23 O 3.083501 3.948994 3.887397 4.956921 4.381588 21 22 23 21 H 0.000000 22 H 1.763646 0.000000 23 O 5.462321 4.523480 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): 1.8340313 0.9779180 0.9169915 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 374.6965994910 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= -0.000247 0.000000 0.000120 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.471317389087E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=1.18D-02 Max=1.04D-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=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-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 0.000776013 0.000000000 0.000562086 2 8 0.002846249 -0.000032893 -0.001325422 3 6 0.004930251 -0.000010998 -0.003734930 4 6 0.004930094 0.000010721 -0.003734614 5 1 0.000114284 -0.000000002 0.000262546 6 1 -0.000151546 0.000000011 -0.000005573 7 1 0.000448680 0.000001271 -0.000346091 8 1 0.000448647 -0.000001297 -0.000346037 9 6 -0.004820554 0.000291496 0.003211412 10 1 -0.000727355 0.000022843 0.000495752 11 6 -0.004820174 -0.000291257 0.003210903 12 1 -0.000727296 -0.000022781 0.000495637 13 6 -0.001137890 0.000050000 0.000493629 14 1 -0.000039167 -0.000002743 0.000002118 15 6 -0.001137549 -0.000050226 0.000493577 16 1 -0.000039113 0.000002733 0.000002110 17 6 -0.001885437 -0.000008313 0.000902202 18 1 0.000193707 0.000035340 0.000181701 19 1 -0.000177799 -0.000009049 -0.000289772 20 6 -0.001885879 0.000008645 0.000901879 21 1 -0.000177943 0.000009166 -0.000289819 22 1 0.000193688 -0.000035381 0.000181562 23 8 0.002846089 0.000032716 -0.001324859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930251 RMS 0.001610223 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64092 # 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 2.398494 0.000053 0.343330 2 8 0 1.763484 1.167172 -0.255848 3 6 0 0.840088 0.672778 -1.191578 4 6 0 0.840139 -0.672877 -1.191539 5 1 0 3.458255 0.000083 0.057274 6 1 0 2.180869 0.000076 1.418478 7 1 0 0.327810 1.450914 -1.712383 8 1 0 0.327925 -1.451085 -1.712300 9 6 0 -1.289230 1.419016 0.483246 10 1 0 -1.223640 2.503546 0.416661 11 6 0 -1.289521 -1.419043 0.482960 12 1 0 -1.224199 -2.503579 0.416201 13 6 0 -0.661240 0.730693 1.449920 14 1 0 -0.080134 1.226772 2.224082 15 6 0 -0.661420 -0.731041 1.449791 16 1 0 -0.080480 -1.227397 2.223900 17 6 0 -2.165646 -0.771640 -0.549787 18 1 0 -1.896351 -1.144217 -1.558059 19 1 0 -3.204981 -1.128375 -0.375559 20 6 0 -2.165619 0.771997 -0.549517 21 1 0 -3.204897 1.128711 -0.374893 22 1 0 -1.896570 1.144913 -1.557728 23 8 0 1.763566 -1.167147 -0.255776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457539 0.000000 3 C 2.288479 1.404520 0.000000 4 C 2.288478 2.261386 1.345656 0.000000 5 H 1.097689 2.081440 2.977742 2.977741 0.000000 6 H 1.096951 2.083193 3.010418 3.010417 1.866706 7 H 3.258632 2.064742 1.067315 2.245941 3.877664 8 H 3.258631 3.322250 2.245942 1.067315 3.877659 9 C 3.953775 3.150991 2.809965 3.422738 4.973272 10 H 4.403715 3.340819 3.193292 4.115235 5.321337 11 C 3.954084 4.068805 3.422722 2.810011 4.973580 12 H 4.404246 4.780409 4.115274 3.193398 5.321891 13 C 3.334718 2.996572 3.038890 3.346858 4.409478 14 H 3.344497 3.090717 3.580566 4.015226 4.326664 15 C 3.334940 3.520309 3.346948 3.038863 4.409690 16 H 3.344919 3.909388 4.015421 3.580539 4.327080 17 C 4.714291 4.391293 3.395979 3.075117 5.708970 18 H 4.834286 4.520250 3.305128 2.800870 5.708811 19 H 5.760996 5.474441 4.502512 4.151661 6.771962 20 C 4.714255 3.959830 3.075119 3.396238 5.708941 21 H 5.760876 4.969955 4.151716 4.502771 6.771865 22 H 4.834491 3.884763 2.801120 3.305758 5.709029 23 O 1.457539 2.334319 2.261385 1.404518 2.081441 6 7 8 9 10 6 H 0.000000 7 H 3.916765 0.000000 8 H 3.916764 2.901999 0.000000 9 C 3.863889 2.727017 3.958926 0.000000 10 H 4.343004 2.836875 4.751730 1.088550 0.000000 11 C 3.864285 3.958780 2.726962 2.838059 3.923702 12 H 4.343654 4.751591 2.836786 3.923706 5.007125 13 C 2.934685 3.390738 3.967145 1.342617 2.127658 14 H 2.695537 3.963889 4.778340 2.128234 2.490889 15 C 2.934982 3.967221 3.390588 2.439487 3.441802 16 H 2.696126 4.778533 3.963648 3.390347 4.300333 17 C 4.833405 3.536764 2.833898 2.575701 3.542350 18 H 5.176186 3.421318 2.250636 3.332520 4.202170 19 H 5.787862 4.573887 3.791100 3.301038 4.212384 20 C 4.833304 2.833792 3.537219 1.501096 2.195242 21 H 5.787613 3.791136 4.574367 2.119070 2.538131 22 H 5.176289 2.250650 3.422204 2.146991 2.489364 23 O 2.083190 3.322249 2.064739 4.068655 4.780121 11 12 13 14 15 11 C 0.000000 12 H 1.088550 0.000000 13 C 2.439490 3.441803 0.000000 14 H 3.390347 4.300329 1.087706 0.000000 15 C 1.342617 2.127656 1.461734 2.184136 0.000000 16 H 2.128234 2.490885 2.184134 2.454169 1.087707 17 C 1.501097 2.195237 2.918745 4.004667 2.502530 18 H 2.146982 2.489449 3.753495 4.819214 3.277641 19 H 2.119087 2.538023 3.641308 4.697820 3.155864 20 C 2.575697 3.542355 2.502521 3.499845 2.918728 21 H 3.300852 4.212187 3.155717 4.065517 3.641074 22 H 3.332684 4.202377 3.277738 4.196216 3.753661 23 O 3.151272 3.341308 3.520068 3.908935 2.996615 16 17 18 19 20 16 H 0.000000 17 C 3.499853 0.000000 18 H 4.196132 1.108127 0.000000 19 H 4.065648 1.112579 1.763823 0.000000 20 C 4.004650 1.543637 2.182095 2.173005 0.000000 21 H 4.697547 2.173008 2.877217 2.257087 1.112581 22 H 4.819414 2.182091 2.289130 2.877030 1.108126 23 O 3.090781 3.959997 3.884772 4.970141 4.391475 21 22 23 21 H 0.000000 22 H 1.763825 0.000000 23 O 5.474557 4.520763 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): 1.8289815 0.9704131 0.9114369 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 374.1944939428 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 0.000143 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.481354195057E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=1.18D-02 Max=1.04D-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=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-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 0.000704673 0.000000001 0.000525251 2 8 0.002773226 -0.000026124 -0.001345575 3 6 0.004414588 -0.000007336 -0.003255822 4 6 0.004414450 0.000007079 -0.003255542 5 1 0.000103355 -0.000000001 0.000259477 6 1 -0.000155979 0.000000009 -0.000012603 7 1 0.000412998 0.000000421 -0.000314148 8 1 0.000412975 -0.000000448 -0.000314104 9 6 -0.004239795 0.000205614 0.002783223 10 1 -0.000626504 0.000009148 0.000425352 11 6 -0.004239447 -0.000205403 0.002782786 12 1 -0.000626448 -0.000009097 0.000425254 13 6 -0.001199730 0.000038528 0.000517595 14 1 -0.000057343 -0.000001954 0.000012813 15 6 -0.001199425 -0.000038692 0.000517532 16 1 -0.000057293 0.000001948 0.000012801 17 6 -0.001787722 -0.000007900 0.000857771 18 1 0.000144839 0.000029982 0.000166666 19 1 -0.000160533 -0.000007914 -0.000233846 20 6 -0.001788123 0.000008186 0.000857530 21 1 -0.000160659 0.000008009 -0.000233878 22 1 0.000144816 -0.000030013 0.000166550 23 8 0.002773079 0.000025958 -0.001345084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414588 RMS 0.001448684 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89876 # 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 2.400694 0.000053 0.344990 2 8 0 1.770188 1.167139 -0.259139 3 6 0 0.853721 0.672744 -1.201564 4 6 0 0.853772 -0.672844 -1.201524 5 1 0 3.462633 0.000083 0.067143 6 1 0 2.174663 0.000076 1.418433 7 1 0 0.343010 1.450876 -1.723842 8 1 0 0.343124 -1.451047 -1.723758 9 6 0 -1.302240 1.419562 0.491662 10 1 0 -1.246122 2.505039 0.431767 11 6 0 -1.302530 -1.419588 0.491375 12 1 0 -1.246680 -2.505069 0.431303 13 6 0 -0.665195 0.730745 1.451727 14 1 0 -0.082606 1.226727 2.224856 15 6 0 -0.665373 -0.731093 1.451597 16 1 0 -0.082950 -1.227352 2.224674 17 6 0 -2.171293 -0.771607 -0.547022 18 1 0 -1.891311 -1.143422 -1.552861 19 1 0 -3.211965 -1.128943 -0.383493 20 6 0 -2.171267 0.771965 -0.546753 21 1 0 -3.211885 1.129282 -0.382828 22 1 0 -1.891532 1.144117 -1.552534 23 8 0 1.770270 -1.167115 -0.259066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457601 0.000000 3 C 2.288551 1.404458 0.000000 4 C 2.288551 2.261294 1.345588 0.000000 5 H 1.097686 2.081550 2.978005 2.978003 0.000000 6 H 1.096982 2.083239 3.010275 3.010274 1.866776 7 H 3.258683 2.064630 1.067281 2.245858 3.878721 8 H 3.258681 3.322126 2.245860 1.067281 3.878716 9 C 3.968405 3.172891 2.841289 3.448686 4.989906 10 H 4.425128 3.371269 3.230235 4.144410 5.346039 11 C 3.968712 4.086077 3.448668 2.841333 4.990212 12 H 4.425655 4.802429 4.144447 3.230337 5.346591 13 C 3.340426 3.008088 3.057846 3.364084 4.414737 14 H 3.347448 3.099456 3.594991 4.028059 4.327714 15 C 3.340647 3.530137 3.364175 3.057818 4.414948 16 H 3.347868 3.916253 4.028253 3.594963 4.328128 17 C 4.721674 4.401918 3.415448 3.096634 5.719600 18 H 4.830184 4.518738 3.310147 2.807198 5.709355 19 H 5.771244 5.487195 4.521628 4.172220 6.784396 20 C 4.721639 3.971644 3.096639 3.415707 5.719571 21 H 5.771128 4.983753 4.172279 4.521890 6.784303 22 H 4.830392 3.883503 2.807452 3.310778 5.709576 23 O 1.457600 2.334255 2.261293 1.404457 2.081551 6 7 8 9 10 6 H 0.000000 7 H 3.915822 0.000000 8 H 3.915821 2.901923 0.000000 9 C 3.868165 2.759762 3.981922 0.000000 10 H 4.353174 2.878064 4.777301 1.088576 0.000000 11 C 3.868560 3.981777 2.759706 2.839149 3.925485 12 H 4.353822 4.777161 2.877973 3.925488 5.010108 13 C 2.932538 3.408710 3.982540 1.342393 2.127420 14 H 2.692630 3.977890 4.789914 2.128063 2.490587 15 C 2.932834 3.982617 3.408560 2.439752 3.442365 16 H 2.693218 4.790107 3.977649 3.390597 4.300957 17 C 4.831753 3.556129 2.858083 2.575915 3.542651 18 H 5.164138 3.428091 2.261977 3.331061 4.203128 19 H 5.791147 4.592368 3.812967 3.302699 4.211295 20 C 4.831653 2.857980 3.556583 1.500964 2.194752 21 H 5.790903 3.813007 4.592851 2.120316 2.533870 22 H 5.164244 2.261996 3.428977 2.145198 2.491207 23 O 2.083236 3.322125 2.064627 4.085928 4.802144 11 12 13 14 15 11 C 0.000000 12 H 1.088576 0.000000 13 C 2.439755 3.442366 0.000000 14 H 3.390598 4.300954 1.087721 0.000000 15 C 1.342393 2.127418 1.461838 2.184172 0.000000 16 H 2.128064 2.490583 2.184170 2.454079 1.087722 17 C 1.500965 2.194749 2.918971 4.004904 2.502781 18 H 2.145188 2.491293 3.747454 4.812501 3.271041 19 H 2.120333 2.533764 3.648631 4.705906 3.164011 20 C 2.575910 3.542655 2.502773 3.500161 2.918955 21 H 3.302515 4.211098 3.163868 4.074543 3.648402 22 H 3.331226 4.203333 3.271141 4.188999 3.747624 23 O 3.173169 3.371753 3.529897 3.915801 3.008129 16 17 18 19 20 16 H 0.000000 17 C 3.500168 0.000000 18 H 4.188912 1.108309 0.000000 19 H 4.074672 1.112398 1.764017 0.000000 20 C 4.004889 1.543571 2.181590 2.173282 0.000000 21 H 4.705638 2.173286 2.877165 2.258225 1.112400 22 H 4.812706 2.181586 2.287539 2.876978 1.108307 23 O 3.099518 3.971808 3.883509 4.983934 4.402102 21 22 23 21 H 0.000000 22 H 1.764020 0.000000 23 O 5.487315 4.519253 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): 1.8241157 0.9627700 0.9057315 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 373.6864876792 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= -0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.490329714594E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 0.000641583 -0.000000002 0.000485323 2 8 0.002683686 -0.000020778 -0.001341556 3 6 0.003950677 -0.000004935 -0.002839066 4 6 0.003950584 0.000004690 -0.002838849 5 1 0.000091981 0.000000002 0.000253260 6 1 -0.000156610 0.000000004 -0.000019794 7 1 0.000377558 -0.000000210 -0.000282678 8 1 0.000377537 0.000000186 -0.000282639 9 6 -0.003713959 0.000142877 0.002398436 10 1 -0.000534619 0.000000313 0.000360746 11 6 -0.003713641 -0.000142694 0.002398063 12 1 -0.000534570 -0.000000273 0.000360665 13 6 -0.001245837 0.000029363 0.000541017 14 1 -0.000072010 -0.000001525 0.000022295 15 6 -0.001245570 -0.000029469 0.000540955 16 1 -0.000071968 0.000001522 0.000022282 17 6 -0.001689891 -0.000007374 0.000814563 18 1 0.000102057 0.000025164 0.000151041 19 1 -0.000146101 -0.000006818 -0.000184135 20 6 -0.001690264 0.000007623 0.000814401 21 1 -0.000146209 0.000006891 -0.000184155 22 1 0.000102030 -0.000025183 0.000150949 23 8 0.002683556 0.000020628 -0.001341123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950677 RMS 0.001304436 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942868 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15660 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04288 -5.15660 2 -0.04198 -4.89876 3 -0.04098 -4.64092 4 -0.03986 -4.38308 5 -0.03860 -4.12522 6 -0.03720 -3.86737 7 -0.03565 -3.60951 8 -0.03392 -3.35165 9 -0.03201 -3.09379 10 -0.02991 -2.83592 11 -0.02760 -2.57807 12 -0.02508 -2.32021 13 -0.02234 -2.06237 14 -0.01940 -1.80453 15 -0.01627 -1.54671 16 -0.01298 -1.28889 17 -0.00962 -1.03110 18 -0.00630 -0.77331 19 -0.00328 -0.51554 20 -0.00096 -0.25778 21 0.00000 0.00000 22 -0.00121 0.25788 23 -0.00505 0.51571 24 -0.01117 0.77355 25 -0.01889 1.03138 26 -0.02758 1.28921 27 -0.03681 1.54704 28 -0.04626 1.80488 29 -0.05570 2.06272 30 -0.06491 2.32057 31 -0.07369 2.57842 32 -0.08184 2.83626 33 -0.08914 3.09409 34 -0.09539 3.35188 35 -0.10036 3.60955 36 -0.10389 3.86675 37 -0.10601 4.12199 38 -0.10712 4.37516 39 -0.10767 4.63022 40 -0.10785 4.87053 41 -0.10790 5.12163 -------------------------------------------------------------------------- Total number of points: 40 Total number of gradient calculations: 41 Total number of Hessian calculations: 41 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400694 0.000053 0.344990 2 8 0 1.770188 1.167139 -0.259139 3 6 0 0.853721 0.672744 -1.201564 4 6 0 0.853772 -0.672844 -1.201524 5 1 0 3.462633 0.000083 0.067143 6 1 0 2.174663 0.000076 1.418433 7 1 0 0.343010 1.450876 -1.723842 8 1 0 0.343124 -1.451047 -1.723758 9 6 0 -1.302240 1.419562 0.491662 10 1 0 -1.246122 2.505039 0.431767 11 6 0 -1.302530 -1.419588 0.491375 12 1 0 -1.246680 -2.505069 0.431303 13 6 0 -0.665195 0.730745 1.451727 14 1 0 -0.082606 1.226727 2.224856 15 6 0 -0.665373 -0.731093 1.451597 16 1 0 -0.082950 -1.227352 2.224674 17 6 0 -2.171293 -0.771607 -0.547022 18 1 0 -1.891311 -1.143422 -1.552861 19 1 0 -3.211965 -1.128943 -0.383493 20 6 0 -2.171267 0.771965 -0.546753 21 1 0 -3.211885 1.129282 -0.382828 22 1 0 -1.891532 1.144117 -1.552534 23 8 0 1.770270 -1.167115 -0.259066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457601 0.000000 3 C 2.288551 1.404458 0.000000 4 C 2.288551 2.261294 1.345588 0.000000 5 H 1.097686 2.081550 2.978005 2.978003 0.000000 6 H 1.096982 2.083239 3.010275 3.010274 1.866776 7 H 3.258683 2.064630 1.067281 2.245858 3.878721 8 H 3.258681 3.322126 2.245860 1.067281 3.878716 9 C 3.968405 3.172891 2.841289 3.448686 4.989906 10 H 4.425128 3.371269 3.230235 4.144410 5.346039 11 C 3.968712 4.086077 3.448668 2.841333 4.990212 12 H 4.425655 4.802429 4.144447 3.230337 5.346591 13 C 3.340426 3.008088 3.057846 3.364084 4.414737 14 H 3.347448 3.099456 3.594991 4.028059 4.327714 15 C 3.340647 3.530137 3.364175 3.057818 4.414948 16 H 3.347868 3.916253 4.028253 3.594963 4.328128 17 C 4.721674 4.401918 3.415448 3.096634 5.719600 18 H 4.830184 4.518738 3.310147 2.807198 5.709355 19 H 5.771244 5.487195 4.521628 4.172220 6.784396 20 C 4.721639 3.971644 3.096639 3.415707 5.719571 21 H 5.771128 4.983753 4.172279 4.521890 6.784303 22 H 4.830392 3.883503 2.807452 3.310778 5.709576 23 O 1.457600 2.334255 2.261293 1.404457 2.081551 6 7 8 9 10 6 H 0.000000 7 H 3.915822 0.000000 8 H 3.915821 2.901923 0.000000 9 C 3.868165 2.759762 3.981922 0.000000 10 H 4.353174 2.878064 4.777301 1.088576 0.000000 11 C 3.868560 3.981777 2.759706 2.839149 3.925485 12 H 4.353822 4.777161 2.877973 3.925488 5.010108 13 C 2.932538 3.408710 3.982540 1.342393 2.127420 14 H 2.692630 3.977890 4.789914 2.128063 2.490587 15 C 2.932834 3.982617 3.408560 2.439752 3.442365 16 H 2.693218 4.790107 3.977649 3.390597 4.300957 17 C 4.831753 3.556129 2.858083 2.575915 3.542651 18 H 5.164138 3.428091 2.261977 3.331061 4.203128 19 H 5.791147 4.592368 3.812967 3.302699 4.211295 20 C 4.831653 2.857980 3.556583 1.500964 2.194752 21 H 5.790903 3.813007 4.592851 2.120316 2.533870 22 H 5.164244 2.261996 3.428977 2.145198 2.491207 23 O 2.083236 3.322125 2.064627 4.085928 4.802144 11 12 13 14 15 11 C 0.000000 12 H 1.088576 0.000000 13 C 2.439755 3.442366 0.000000 14 H 3.390598 4.300954 1.087721 0.000000 15 C 1.342393 2.127418 1.461838 2.184172 0.000000 16 H 2.128064 2.490583 2.184170 2.454079 1.087722 17 C 1.500965 2.194749 2.918971 4.004904 2.502781 18 H 2.145188 2.491293 3.747454 4.812501 3.271041 19 H 2.120333 2.533764 3.648631 4.705906 3.164011 20 C 2.575910 3.542655 2.502773 3.500161 2.918955 21 H 3.302515 4.211098 3.163868 4.074543 3.648402 22 H 3.331226 4.203333 3.271141 4.188999 3.747624 23 O 3.173169 3.371753 3.529897 3.915801 3.008129 16 17 18 19 20 16 H 0.000000 17 C 3.500168 0.000000 18 H 4.188912 1.108309 0.000000 19 H 4.074672 1.112398 1.764017 0.000000 20 C 4.004889 1.543571 2.181590 2.173282 0.000000 21 H 4.705638 2.173286 2.877165 2.258225 1.112400 22 H 4.812706 2.181586 2.287539 2.876978 1.108307 23 O 3.099518 3.971808 3.883509 4.983934 4.402102 21 22 23 21 H 0.000000 22 H 1.764020 0.000000 23 O 5.487315 4.519253 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): 1.8241157 0.9627700 0.9057315 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17457 -1.07393 -1.06407 -0.97429 -0.95277 Alpha occ. eigenvalues -- -0.94948 -0.87934 -0.80993 -0.79690 -0.76010 Alpha occ. eigenvalues -- -0.65837 -0.63363 -0.62528 -0.58938 -0.57905 Alpha occ. eigenvalues -- -0.57292 -0.56877 -0.53414 -0.51089 -0.50023 Alpha occ. eigenvalues -- -0.48807 -0.48579 -0.46396 -0.46034 -0.45220 Alpha occ. eigenvalues -- -0.42891 -0.41917 -0.40664 -0.32027 -0.31313 Alpha virt. eigenvalues -- 0.02294 0.03655 0.05716 0.07927 0.08303 Alpha virt. eigenvalues -- 0.10707 0.14480 0.15191 0.15976 0.17052 Alpha virt. eigenvalues -- 0.17374 0.18112 0.18236 0.18850 0.19154 Alpha virt. eigenvalues -- 0.20697 0.20916 0.21234 0.21578 0.21754 Alpha virt. eigenvalues -- 0.22222 0.22866 0.23217 0.23619 0.24269 Alpha virt. eigenvalues -- 0.24287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.794183 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.402111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.016329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.016330 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874060 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868420 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.815196 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.815195 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.131899 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865097 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.131924 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865099 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859419 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.155374 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859418 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.255896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869911 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860411 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.255904 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860406 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869911 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.402108 Mulliken charges: 1 1 C 0.205817 2 O -0.402111 3 C -0.016329 4 C -0.016330 5 H 0.125940 6 H 0.131580 7 H 0.184804 8 H 0.184805 9 C -0.131899 10 H 0.134903 11 C -0.131924 12 H 0.134901 13 C -0.155398 14 H 0.140581 15 C -0.155374 16 H 0.140582 17 C -0.255896 18 H 0.130089 19 H 0.139589 20 C -0.255904 21 H 0.139594 22 H 0.130089 23 O -0.402108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463337 2 O -0.402111 3 C 0.168475 4 C 0.168475 9 C 0.003004 11 C 0.002977 13 C -0.014817 15 C -0.014792 17 C 0.013782 20 C 0.013779 23 O -0.402108 APT charges: 1 1 C 0.205817 2 O -0.402111 3 C -0.016329 4 C -0.016330 5 H 0.125940 6 H 0.131580 7 H 0.184804 8 H 0.184805 9 C -0.131899 10 H 0.134903 11 C -0.131924 12 H 0.134901 13 C -0.155398 14 H 0.140581 15 C -0.155374 16 H 0.140582 17 C -0.255896 18 H 0.130089 19 H 0.139589 20 C -0.255904 21 H 0.139594 22 H 0.130089 23 O -0.402108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.463337 2 O -0.402111 3 C 0.168475 4 C 0.168475 9 C 0.003004 11 C 0.002977 13 C -0.014817 15 C -0.014792 17 C 0.013782 20 C 0.013779 23 O -0.402108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8474 Y= 0.0001 Z= -0.7921 Tot= 1.1600 N-N= 3.736864876792D+02 E-N=-6.711819782228D+02 KE=-3.739598560330D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.655 -0.001 78.002 24.027 -0.001 52.037 This type of calculation cannot be archived. A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 2 minutes 12.6 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 19:22:29 2017.