Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90778/Gau-8303.inp" -scrdir="/home/scan-user-1/run/90778/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6735183.cx1b/rwf -------------------------------------------------------- # irc=(maxpoints=50,calcall) rhf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=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=4,18=10,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,18=10,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.8171 -0.69766 1.434 C 1.25356 -1.36012 0.31609 C 1.25411 1.36022 0.31542 C 0.81741 0.69852 1.43363 H 0.27263 -1.22534 2.19206 H 0.27326 1.22681 2.1915 C -0.34526 -0.6851 -1.08555 H 0.05894 -1.32515 -1.83478 C -0.34533 0.68508 -1.08562 H 0.05879 1.32519 -1.83485 H 1.09356 2.41933 0.23772 H 1.09262 -2.41921 0.23897 C 2.3778 0.7797 -0.52347 H 2.34052 1.16816 -1.53229 H 3.30805 1.12911 -0.08792 C 2.3778 -0.78048 -0.52266 H 2.34126 -1.16997 -1.53112 H 3.30772 -1.12944 -0.08604 C -1.45573 1.14691 -0.2217 C -1.45574 -1.14696 -0.22173 O -2.00257 -0.00001 0.35191 O -1.86889 -2.23997 0.01251 O -1.86875 2.23997 0.01263 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 = 50 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 0.817099 -0.697663 1.433996 2 6 0 1.253560 -1.360124 0.316094 3 6 0 1.254109 1.360222 0.315419 4 6 0 0.817412 0.698516 1.433626 5 1 0 0.272628 -1.225342 2.192064 6 1 0 0.273262 1.226809 2.191504 7 6 0 -0.345258 -0.685103 -1.085555 8 1 0 0.058938 -1.325152 -1.834778 9 6 0 -0.345329 0.685085 -1.085624 10 1 0 0.058794 1.325188 -1.834846 11 1 0 1.093556 2.419329 0.237717 12 1 0 1.092624 -2.419213 0.238966 13 6 0 2.377799 0.779696 -0.523470 14 1 0 2.340523 1.168155 -1.532293 15 1 0 3.308050 1.129109 -0.087916 16 6 0 2.377798 -0.780481 -0.522664 17 1 0 2.341258 -1.169968 -1.531116 18 1 0 3.307724 -1.129440 -0.086040 19 6 0 -1.455728 1.146910 -0.221703 20 6 0 -1.455739 -1.146956 -0.221728 21 8 0 -2.002570 -0.000012 0.351911 22 8 0 -1.868892 -2.239971 0.012510 23 8 0 -1.868750 2.239971 0.012628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370787 0.000000 3 C 2.382663 2.720346 0.000000 4 C 1.396179 2.382666 1.370746 0.000000 5 H 1.072176 2.121240 3.342191 2.138515 0.000000 6 H 2.138497 3.342210 2.121215 1.072181 2.452151 7 C 2.774774 2.230805 2.950264 3.100399 3.378820 8 H 3.413713 2.460608 3.641843 3.918288 4.033743 9 C 3.100277 2.950277 2.230905 2.774665 3.843805 10 H 3.918199 3.642102 2.460416 3.413375 4.771471 11 H 3.350097 3.783650 1.074022 2.113682 4.216281 12 H 2.113704 1.074020 3.783656 3.350102 2.431525 13 C 2.906896 2.558830 1.517704 2.504320 3.978197 14 H 3.821121 3.315149 2.152028 3.367061 4.886292 15 H 3.443566 3.252758 2.105888 2.950216 4.467162 16 C 2.504228 1.517700 2.558842 2.906769 3.464014 17 H 3.367198 2.152076 3.315637 3.821391 4.259620 18 H 2.949602 2.105830 3.252218 3.442740 3.796151 19 C 3.362965 3.730239 2.770780 2.847515 3.800140 20 C 2.847645 2.770377 3.730649 3.363507 2.969813 21 O 3.099703 3.528961 3.529522 3.100056 3.172400 22 O 3.407915 3.258220 4.775592 4.227352 3.219633 23 O 4.226555 4.775102 3.258510 3.407461 4.619939 6 7 8 9 10 6 H 0.000000 7 C 3.844098 0.000000 8 H 4.771728 1.065070 0.000000 9 C 3.378711 1.370188 2.183052 0.000000 10 H 4.033258 2.183109 2.650340 1.065074 0.000000 11 H 2.431516 3.668614 4.403045 2.613278 2.561912 12 H 4.216306 2.613235 2.562400 3.668639 4.403412 13 C 3.464111 3.142708 3.395148 2.782156 2.719384 14 H 4.259538 3.293564 3.393185 2.765262 2.307051 15 H 3.796740 4.199203 4.430762 3.813104 3.694303 16 C 3.978064 2.782262 2.719453 3.143284 3.396093 17 H 4.886619 2.766042 2.307657 3.295062 3.395246 18 H 4.466215 3.813233 3.694726 4.199580 4.431599 19 C 2.969741 2.309904 3.317728 1.480752 2.219863 20 C 3.801038 1.480767 2.219895 2.309913 3.317748 21 O 3.173106 2.298334 3.284421 2.298327 3.284400 22 O 4.621191 2.438200 2.822392 3.476074 4.454106 23 O 3.219040 3.476075 4.454099 2.438164 2.822307 11 12 13 14 15 11 H 0.000000 12 H 4.838542 0.000000 13 C 2.217449 3.530723 0.000000 14 H 2.500659 4.190921 1.081672 0.000000 15 H 2.583542 4.195897 1.084972 1.738924 0.000000 16 C 3.530757 2.217475 1.560177 2.194977 2.168158 17 H 4.191489 2.500578 2.194966 2.338124 2.881539 18 H 4.195370 2.583759 2.168158 2.882026 2.258550 19 C 2.885995 4.407216 3.862879 4.016170 4.765690 20 C 4.407763 2.885313 4.301052 4.635614 5.281293 21 O 3.930934 3.930079 4.534519 4.876196 5.447113 22 O 5.525929 2.975565 5.238325 5.632132 6.177501 23 O 2.976254 5.525302 4.522497 4.610157 5.295600 16 17 18 19 20 16 C 0.000000 17 H 1.081670 0.000000 18 H 1.084977 1.738949 0.000000 19 C 4.301318 4.636765 5.281161 0.000000 20 C 3.862755 4.016493 4.765428 2.293866 0.000000 21 O 4.534494 4.876826 5.446709 1.394094 1.394119 22 O 4.522267 4.610103 5.295314 3.420018 1.191741 23 O 5.238592 5.633383 6.177262 1.191756 3.420055 21 22 23 21 O 0.000000 22 O 2.269467 0.000000 23 O 2.269481 4.479943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366338 0.8950124 0.6725252 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6897479937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.610368213 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.60D-11 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-13 7.77D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 72 vectors. 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 -- -20.52169 -20.46631 -20.46586 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19453 -1.50187 -1.43501 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11699 -1.05030 -1.04826 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85108 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69780 -0.69370 -0.68646 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55915 -0.53481 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48348 -0.46607 -0.45948 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18750 0.22031 0.23633 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32822 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48366 0.56226 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66600 0.68661 0.70561 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87237 0.92485 0.93681 0.94053 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03191 Alpha virt. eigenvalues -- 1.05229 1.09012 1.09028 1.10977 1.13459 Alpha virt. eigenvalues -- 1.15773 1.16329 1.17333 1.20258 1.23270 Alpha virt. eigenvalues -- 1.27396 1.27413 1.27707 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34020 1.35603 1.36657 1.38069 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45458 1.49113 1.52616 Alpha virt. eigenvalues -- 1.59564 1.62065 1.69682 1.73429 1.77579 Alpha virt. eigenvalues -- 1.83152 1.87394 1.91084 1.91431 1.94422 Alpha virt. eigenvalues -- 1.94517 1.99510 2.03820 2.04684 2.09436 Alpha virt. eigenvalues -- 2.14138 2.16335 2.42473 2.46506 2.52192 Alpha virt. eigenvalues -- 2.61847 3.24377 3.57054 3.76560 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309003 0.439828 -0.108416 0.407314 0.401371 -0.032207 2 C 0.439828 5.483514 -0.041173 -0.108421 -0.035670 0.002504 3 C -0.108416 -0.041173 5.483374 0.439820 0.002504 -0.035671 4 C 0.407314 -0.108421 0.439820 5.309025 -0.032210 0.401367 5 H 0.401371 -0.035670 0.002504 -0.032210 0.395683 -0.001394 6 H -0.032207 0.002504 -0.035671 0.401367 -0.001394 0.395675 7 C -0.016661 0.047452 -0.020854 -0.030404 0.000985 -0.000164 8 H 0.000215 -0.009063 0.000754 0.000049 -0.000006 0.000000 9 C -0.030422 -0.020859 0.047467 -0.016649 -0.000164 0.000985 10 H 0.000050 0.000754 -0.009066 0.000214 0.000000 -0.000006 11 H 0.003348 0.000054 0.395521 -0.037541 -0.000031 -0.001859 12 H -0.037542 0.395514 0.000054 0.003349 -0.001860 -0.000031 13 C 0.010145 -0.062005 0.266987 -0.103321 0.000025 0.001770 14 H -0.000345 0.002997 -0.046028 0.003980 0.000001 -0.000021 15 H 0.000041 0.003450 -0.051842 -0.000998 -0.000005 -0.000041 16 C -0.103370 0.266991 -0.062007 0.010144 0.001771 0.000025 17 H 0.003982 -0.046011 0.002998 -0.000346 -0.000021 0.000001 18 H -0.001006 -0.051861 0.003449 0.000044 -0.000041 -0.000005 19 C 0.002641 0.001845 -0.016327 -0.021895 0.000058 0.000660 20 C -0.021885 -0.016350 0.001843 0.002645 0.000659 0.000058 21 O 0.002781 -0.001002 -0.000997 0.002768 -0.000208 -0.000208 22 O -0.001947 -0.001874 0.000004 0.000119 0.000294 0.000000 23 O 0.000120 0.000004 -0.001871 -0.001949 0.000000 0.000296 7 8 9 10 11 12 1 C -0.016661 0.000215 -0.030422 0.000050 0.003348 -0.037542 2 C 0.047452 -0.009063 -0.020859 0.000754 0.000054 0.395514 3 C -0.020854 0.000754 0.047467 -0.009066 0.395521 0.000054 4 C -0.030404 0.000049 -0.016649 0.000214 -0.037541 0.003349 5 H 0.000985 -0.000006 -0.000164 0.000000 -0.000031 -0.001860 6 H -0.000164 0.000000 0.000985 -0.000006 -0.001859 -0.000031 7 C 6.011417 0.388052 0.177573 -0.024389 0.000594 -0.011971 8 H 0.388052 0.374432 -0.024395 -0.000081 -0.000008 -0.000103 9 C 0.177573 -0.024395 6.011429 0.388049 -0.011962 0.000594 10 H -0.024389 -0.000081 0.388049 0.374416 -0.000103 -0.000007 11 H 0.000594 -0.000008 -0.011962 -0.000103 0.412475 0.000001 12 H -0.011971 -0.000103 0.000594 -0.000007 0.000001 0.412470 13 C -0.005447 -0.000226 -0.031952 -0.001203 -0.031456 0.002133 14 H 0.001099 -0.000146 -0.003358 0.002416 -0.000991 -0.000045 15 H 0.000032 0.000008 0.001584 0.000019 -0.001021 -0.000017 16 C -0.031932 -0.001201 -0.005429 -0.000225 0.002133 -0.031449 17 H -0.003346 0.002414 0.001096 -0.000145 -0.000045 -0.000994 18 H 0.001584 0.000019 0.000032 0.000008 -0.000017 -0.001020 19 C -0.071515 0.002092 0.140782 -0.022228 0.001455 -0.000045 20 C 0.140783 -0.022229 -0.071507 0.002091 -0.000045 0.001457 21 O -0.106658 0.001387 -0.106664 0.001387 0.000036 0.000036 22 O -0.083328 -0.000966 0.003746 -0.000002 0.000000 0.002110 23 O 0.003746 -0.000002 -0.083332 -0.000966 0.002105 0.000000 13 14 15 16 17 18 1 C 0.010145 -0.000345 0.000041 -0.103370 0.003982 -0.001006 2 C -0.062005 0.002997 0.003450 0.266991 -0.046011 -0.051861 3 C 0.266987 -0.046028 -0.051842 -0.062007 0.002998 0.003449 4 C -0.103321 0.003980 -0.000998 0.010144 -0.000346 0.000044 5 H 0.000025 0.000001 -0.000005 0.001771 -0.000021 -0.000041 6 H 0.001770 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005447 0.001099 0.000032 -0.031932 -0.003346 0.001584 8 H -0.000226 -0.000146 0.000008 -0.001201 0.002414 0.000019 9 C -0.031952 -0.003358 0.001584 -0.005429 0.001096 0.000032 10 H -0.001203 0.002416 0.000019 -0.000225 -0.000145 0.000008 11 H -0.031456 -0.000991 -0.001021 0.002133 -0.000045 -0.000017 12 H 0.002133 -0.000045 -0.000017 -0.031449 -0.000994 -0.001020 13 C 5.441415 0.387060 0.396791 0.231155 -0.037064 -0.042569 14 H 0.387060 0.495938 -0.026088 -0.037068 -0.004336 0.002064 15 H 0.396791 -0.026088 0.473348 -0.042560 0.002061 -0.005571 16 C 0.231155 -0.037068 -0.042560 5.441378 0.387070 0.396793 17 H -0.037064 -0.004336 0.002061 0.387070 0.495887 -0.026081 18 H -0.042569 0.002064 -0.005571 0.396793 -0.026081 0.473366 19 C 0.000391 0.000055 -0.000021 -0.000004 0.000000 0.000002 20 C -0.000004 0.000000 0.000002 0.000390 0.000054 -0.000021 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.002641 -0.021885 0.002781 -0.001947 0.000120 2 C 0.001845 -0.016350 -0.001002 -0.001874 0.000004 3 C -0.016327 0.001843 -0.000997 0.000004 -0.001871 4 C -0.021895 0.002645 0.002768 0.000119 -0.001949 5 H 0.000058 0.000659 -0.000208 0.000294 0.000000 6 H 0.000660 0.000058 -0.000208 0.000000 0.000296 7 C -0.071515 0.140783 -0.106658 -0.083328 0.003746 8 H 0.002092 -0.022229 0.001387 -0.000966 -0.000002 9 C 0.140782 -0.071507 -0.106664 0.003746 -0.083332 10 H -0.022228 0.002091 0.001387 -0.000002 -0.000966 11 H 0.001455 -0.000045 0.000036 0.000000 0.002105 12 H -0.000045 0.001457 0.000036 0.002110 0.000000 13 C 0.000391 -0.000004 -0.000012 0.000000 0.000014 14 H 0.000055 0.000000 0.000000 0.000000 0.000001 15 H -0.000021 0.000002 0.000000 0.000000 0.000000 16 C -0.000004 0.000390 -0.000012 0.000014 0.000000 17 H 0.000000 0.000054 0.000000 0.000001 0.000000 18 H 0.000002 -0.000021 0.000000 0.000000 0.000000 19 C 4.384234 -0.082744 0.189925 -0.001265 0.576627 20 C -0.082744 4.384230 0.189920 0.576637 -0.001264 21 O 0.189925 0.189920 8.630523 -0.045230 -0.045228 22 O -0.001265 0.576637 -0.045230 8.142072 -0.000001 23 O 0.576627 -0.001264 -0.045228 -0.000001 8.142092 Mulliken charges: 1 1 C -0.227036 2 C -0.250615 3 C -0.250521 4 C -0.227104 5 H 0.268258 6 H 0.268267 7 C -0.366648 8 H 0.289003 9 C -0.366643 10 H 0.289017 11 H 0.267356 12 H 0.267365 13 C -0.422628 14 H 0.222816 15 H 0.250827 16 C -0.422607 17 H 0.222827 18 H 0.250830 19 C 0.915277 20 C 0.915281 21 O -0.712544 22 O -0.590385 23 O -0.590392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041222 2 C 0.016749 3 C 0.016835 4 C 0.041162 7 C -0.077645 9 C -0.077626 13 C 0.051015 16 C 0.051051 19 C 0.915277 20 C 0.915281 21 O -0.712544 22 O -0.590385 23 O -0.590392 APT charges: 1 1 C -0.499109 2 C -0.356064 3 C -0.356120 4 C -0.499307 5 H 0.553413 6 H 0.553491 7 C -0.508484 8 H 0.605540 9 C -0.508437 10 H 0.605550 11 H 0.565912 12 H 0.565855 13 C -1.287343 14 H 0.453030 15 H 0.632400 16 C -1.287524 17 H 0.453274 18 H 0.632241 19 C -0.145731 20 C -0.145870 21 O -0.531615 22 O 0.252512 23 O 0.252386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054304 2 C 0.209791 3 C 0.209793 4 C 0.054184 7 C 0.097055 9 C 0.097113 13 C -0.201913 16 C -0.202009 19 C -0.145731 20 C -0.145870 21 O -0.531615 22 O 0.252512 23 O 0.252386 Electronic spatial extent (au): = 1863.5615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3212 Y= 0.0001 Z= -2.2649 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1153 YY= -85.0867 ZZ= -71.4839 XY= 0.0001 XZ= 0.4984 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5534 YY= -4.5247 ZZ= 9.0781 XY= 0.0001 XZ= 0.4984 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1306 YYY= 0.0015 ZZZ= 0.4069 XYY= 31.8147 XXY= 0.0020 XXZ= -12.6517 XZZ= -9.4471 YZZ= 0.0010 YYZ= -2.8836 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6739 YYYY= -860.8901 ZZZZ= -368.3622 XXXY= -0.0047 XXXZ= 4.7170 YYYX= 0.0050 YYYZ= -0.0039 ZZZX= -24.6965 ZZZY= 0.0063 XXYY= -394.5529 XXZZ= -276.8271 YYZZ= -179.7755 XXYZ= -0.0067 YYXZ= -2.3111 ZZXY= -0.0020 N-N= 8.246897479937D+02 E-N=-3.066531027369D+03 KE= 6.044488315277D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.091 0.006 119.001 0.674 -0.001 88.446 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002351 0.000007070 -0.000020792 2 6 -0.000002854 0.000009592 0.000013808 3 6 -0.000011878 0.000003935 -0.000028978 4 6 0.000005275 -0.000029579 0.000026591 5 1 -0.000001757 -0.000003642 0.000007947 6 1 -0.000002221 0.000006717 0.000001088 7 6 0.000016624 -0.000011385 0.000016704 8 1 -0.000001990 -0.000011025 -0.000007226 9 6 0.000028841 0.000014888 0.000019238 10 1 -0.000007383 -0.000000350 -0.000010378 11 1 0.000004921 0.000003263 0.000002022 12 1 0.000001330 -0.000003334 -0.000004254 13 6 -0.000004981 -0.000000103 0.000000381 14 1 0.000004486 0.000001357 -0.000002081 15 1 0.000003166 0.000002330 0.000002604 16 6 -0.000005265 0.000003775 0.000002811 17 1 -0.000000501 -0.000001469 -0.000001806 18 1 0.000001757 -0.000001982 -0.000002832 19 6 -0.000023354 0.000034463 -0.000019830 20 6 -0.000026992 0.000000706 -0.000028960 21 8 -0.000008515 -0.000001835 0.000025449 22 8 0.000016183 0.000011797 0.000006113 23 8 0.000012756 -0.000035186 0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035186 RMS 0.000013428 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 0.2757 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895044 -0.692733 1.424982 2 6 0 1.318759 -1.355064 0.290388 3 6 0 1.319303 1.355155 0.289720 4 6 0 0.895354 0.693582 1.424616 5 1 0 0.362200 -1.225190 2.188023 6 1 0 0.362829 1.226647 2.187461 7 6 0 -0.253008 -0.690972 -1.083776 8 1 0 0.126455 -1.323131 -1.854182 9 6 0 -0.253078 0.690946 -1.083850 10 1 0 0.126309 1.323154 -1.854260 11 1 0 1.166420 2.416123 0.220329 12 1 0 1.165496 -2.416013 0.221577 13 6 0 2.457022 0.779553 -0.535172 14 1 0 2.425713 1.167623 -1.544266 15 1 0 3.382916 1.130488 -0.091826 16 6 0 2.457021 -0.780344 -0.534365 17 1 0 2.426443 -1.169444 -1.543083 18 1 0 3.382583 -1.130819 -0.089952 19 6 0 -1.375802 1.147531 -0.232914 20 6 0 -1.375816 -1.147582 -0.232939 21 8 0 -1.923514 -0.000014 0.338993 22 8 0 -1.791119 -2.240108 0.001024 23 8 0 -1.790977 2.240103 0.001142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380406 0.000000 3 C 2.379635 2.710219 0.000000 4 C 1.386315 2.379641 1.380362 0.000000 5 H 1.072224 2.129059 3.343319 2.132775 0.000000 6 H 2.132756 3.343340 2.129031 1.072229 2.451837 7 C 2.758967 2.190844 2.923233 3.086706 3.371727 8 H 3.426521 2.453933 3.632137 3.925410 4.050258 9 C 3.086583 2.923245 2.190947 2.758859 3.841263 10 H 3.925326 3.632395 2.453754 3.426195 4.784324 11 H 3.345119 3.774912 1.074170 2.119182 4.216367 12 H 2.119203 1.074169 3.774919 3.345124 2.435211 13 C 2.906821 2.556126 1.518608 2.507382 3.977822 14 H 3.823651 3.309871 2.150074 3.373569 4.890156 15 H 3.437201 3.253428 2.110581 2.945920 4.457763 16 C 2.507287 1.518604 2.556145 2.906693 3.463749 17 H 3.373700 2.150124 3.310367 3.823916 4.264430 18 H 2.945300 2.110524 3.252897 3.436373 3.784282 19 C 3.360347 3.714497 2.753152 2.848092 3.809382 20 C 2.848227 2.752754 3.714906 3.360890 2.981239 21 O 3.098952 3.514378 3.514935 3.099301 3.185037 22 O 3.411378 3.246287 4.762771 4.224960 3.232617 23 O 4.224163 4.762283 3.246574 3.410920 4.628917 6 7 8 9 10 6 H 0.000000 7 C 3.841550 0.000000 8 H 4.784570 1.066368 0.000000 9 C 3.371616 1.381918 2.189512 0.000000 10 H 4.049785 2.189573 2.646285 1.066373 0.000000 11 H 2.435204 3.656434 4.400812 2.586908 2.565216 12 H 4.216390 2.586864 2.565691 3.656459 4.401179 13 C 3.463852 3.131721 3.404792 2.766503 2.732712 14 H 4.264359 3.292715 3.403894 2.759551 2.325412 15 H 3.784880 4.185884 4.441923 3.794438 3.707934 16 C 3.977686 2.766604 2.732777 3.132294 3.405736 17 H 4.890472 2.760318 2.326016 3.294204 3.405949 18 H 4.456811 3.794558 3.708350 4.186250 4.442755 19 C 2.981159 2.316188 3.315035 1.480903 2.217193 20 C 3.810274 1.480916 2.217219 2.316199 3.315056 21 O 3.185733 2.300496 3.280705 2.300492 3.280686 22 O 4.630161 2.437704 2.821299 3.483332 4.451454 23 O 3.232021 3.483331 4.451450 2.437668 2.821223 11 12 13 14 15 11 H 0.000000 12 H 4.832136 0.000000 13 C 2.216934 3.528790 0.000000 14 H 2.501673 4.189128 1.081595 0.000000 15 H 2.581308 4.194382 1.084891 1.739884 0.000000 16 C 3.528826 2.216957 1.559898 2.194414 2.168963 17 H 4.189699 2.501589 2.194405 2.337068 2.882824 18 H 4.193858 2.581521 2.168964 2.883307 2.261307 19 C 2.877090 4.400409 3.862293 4.021389 4.760839 20 C 4.400955 2.876416 4.300679 4.640191 5.277787 21 O 3.924218 3.923368 4.534422 4.881169 5.442594 22 O 5.520473 2.970044 5.239520 5.637573 6.175773 23 O 2.970727 5.519849 4.523973 4.617247 5.292358 16 17 18 19 20 16 C 0.000000 17 H 1.081594 0.000000 18 H 1.084896 1.739909 0.000000 19 C 4.300942 4.641335 5.277645 0.000000 20 C 3.862170 4.021707 4.760576 2.295113 0.000000 21 O 4.534396 4.881793 5.442184 1.394247 1.394271 22 O 4.523742 4.617188 5.292069 3.421011 1.191986 23 O 5.239785 5.638818 6.175526 1.192000 3.421046 21 22 23 21 O 0.000000 22 O 2.269311 0.000000 23 O 2.269324 4.480211 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2393149 0.8975942 0.6737116 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3520784347 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.148590 -0.000006 -0.021526 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.611025555 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.20D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-02 3.12D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.63D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.76D-11 1.28D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.33D-13 8.29D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 468 with 72 vectors. 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 -0.000480669 0.002129920 0.001314517 2 6 -0.005193566 0.001760948 -0.006078554 3 6 -0.005205051 -0.001748185 -0.006118703 4 6 -0.000478657 -0.002151497 0.001363378 5 1 0.000428625 0.000019071 0.000221124 6 1 0.000427928 -0.000016138 0.000214253 7 6 0.005576046 -0.003441449 0.004870558 8 1 -0.000575044 0.000341191 -0.000049527 9 6 0.005589101 0.003444719 0.004870937 10 1 -0.000580628 -0.000352947 -0.000052941 11 1 -0.000096340 -0.000107011 -0.000130968 12 1 -0.000099735 0.000106969 -0.000137299 13 6 0.000306600 -0.000008076 0.000028689 14 1 0.000185680 -0.000012162 -0.000002330 15 1 -0.000114583 0.000031556 0.000194176 16 6 0.000305649 0.000011778 0.000031428 17 1 0.000180555 0.000011976 -0.000001927 18 1 -0.000116198 -0.000031055 0.000188692 19 6 0.000248914 0.000276266 0.000059685 20 6 0.000244183 -0.000240873 0.000050207 21 8 0.000144836 -0.000001679 -0.000738885 22 8 -0.000347291 0.000015678 -0.000046392 23 8 -0.000350354 -0.000038999 -0.000050118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118703 RMS 0.002029503 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 = 0.000007924 at pt 43 Maximum DWI gradient std dev = 0.041319718 at pt 40 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 0.27565 # 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 0.894028 -0.687583 1.427881 2 6 0 1.305766 -1.350421 0.275736 3 6 0 1.306267 1.350507 0.275030 4 6 0 0.894357 0.688413 1.427540 5 1 0 0.374045 -1.225358 2.195996 6 1 0 0.374673 1.226821 2.195415 7 6 0 -0.239571 -0.697967 -1.071061 8 1 0 0.112937 -1.320224 -1.863361 9 6 0 -0.239611 0.697939 -1.071137 10 1 0 0.112754 1.320152 -1.863540 11 1 0 1.163422 2.413720 0.216035 12 1 0 1.162478 -2.413600 0.217240 13 6 0 2.457883 0.779468 -0.535218 14 1 0 2.431530 1.166894 -1.544639 15 1 0 3.379968 1.131886 -0.085472 16 6 0 2.457867 -0.780248 -0.534418 17 1 0 2.432136 -1.168695 -1.543462 18 1 0 3.379650 -1.132230 -0.083710 19 6 0 -1.375062 1.148110 -0.232918 20 6 0 -1.375096 -1.148136 -0.232949 21 8 0 -1.923263 -0.000010 0.337580 22 8 0 -1.791879 -2.240219 0.001034 23 8 0 -1.791753 2.240209 0.001153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391518 0.000000 3 C 2.377565 2.700928 0.000000 4 C 1.375996 2.377552 1.391517 0.000000 5 H 1.072187 2.138023 3.345778 2.126915 0.000000 6 H 2.126918 3.345785 2.138000 1.072188 2.452179 7 C 2.744060 2.151192 2.897900 3.074223 3.365758 8 H 3.441310 2.449386 3.623473 3.933862 4.068852 9 C 3.074068 2.897936 2.151220 2.743968 3.840547 10 H 3.933808 3.623774 2.449261 3.441105 4.798721 11 H 3.340542 3.767305 1.074387 2.125282 4.217375 12 H 2.125289 1.074385 3.767296 3.340539 2.439061 13 C 2.907170 2.553712 1.519476 2.511041 3.977592 14 H 3.826078 3.304237 2.147353 3.380192 4.893717 15 H 3.432288 3.254940 2.116126 2.943490 4.449412 16 C 2.510936 1.519468 2.553724 2.907028 3.463466 17 H 3.380255 2.147374 3.304674 3.826286 4.268781 18 H 2.942947 2.116082 3.254473 3.431515 3.773512 19 C 3.358093 3.699760 2.736513 2.849334 3.819993 20 C 2.849454 2.736183 3.700131 3.358653 2.994199 21 O 3.098167 3.500580 3.501096 3.098535 3.198876 22 O 3.414772 3.234595 4.750463 4.222282 3.246386 23 O 4.221485 4.750015 3.234858 3.414357 4.638768 6 7 8 9 10 6 H 0.000000 7 C 3.840829 0.000000 8 H 4.798917 1.067336 0.000000 9 C 3.365623 1.395906 2.196563 0.000000 10 H 4.068468 2.196580 2.640376 1.067339 0.000000 11 H 2.439016 3.647959 4.401108 2.563048 2.573796 12 H 4.217402 2.562978 2.574084 3.647937 4.401417 13 C 3.463560 3.121891 3.416349 2.751423 2.748893 14 H 4.268754 3.291924 3.415145 2.753019 2.345615 15 H 3.774024 4.173825 4.455023 3.776400 3.724468 16 C 3.977438 2.751533 2.748884 3.122418 3.417280 17 H 4.893960 2.753683 2.346057 3.293272 3.417067 18 H 4.448530 3.776534 3.724770 4.174155 4.455848 19 C 2.994088 2.323752 3.311368 1.481390 2.214074 20 C 3.820872 1.481384 2.214069 2.323764 3.311340 21 O 3.199558 2.303526 3.276159 2.303541 3.276144 22 O 4.640002 2.436717 2.819696 3.491685 4.447528 23 O 3.245788 3.491674 4.447577 2.436709 2.819704 11 12 13 14 15 11 H 0.000000 12 H 4.827320 0.000000 13 C 2.216031 3.527031 0.000000 14 H 2.502529 4.187439 1.081538 0.000000 15 H 2.578193 4.192776 1.084763 1.740670 0.000000 16 C 3.527067 2.216046 1.559716 2.193765 2.169811 17 H 4.187978 2.502377 2.193753 2.335589 2.883885 18 H 4.192287 2.578436 2.169816 2.884305 2.264117 19 C 2.871799 4.396309 3.862480 4.026302 4.757343 20 C 4.396871 2.871123 4.301017 4.644383 5.275498 21 O 3.920267 3.919400 4.534733 4.885554 5.439156 22 O 5.517171 2.967327 5.240854 5.642226 6.174672 23 O 2.968053 5.516531 4.525579 4.623592 5.289856 16 17 18 19 20 16 C 0.000000 17 H 1.081537 0.000000 18 H 1.084763 1.740686 0.000000 19 C 4.301258 4.645414 5.275367 0.000000 20 C 3.862361 4.026522 4.757113 2.296246 0.000000 21 O 4.534695 4.886066 5.438776 1.394336 1.394340 22 O 4.525325 4.623412 5.289568 3.421878 1.192100 23 O 5.241114 5.643376 6.174459 1.192099 3.421883 21 22 23 21 O 0.000000 22 O 2.269154 0.000000 23 O 2.269154 4.480428 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415775 0.8998626 0.6747363 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8856706196 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000036 -0.000001 0.000018 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.613197980 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 8.97D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-08 1.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.90D-11 1.20D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.43D-13 8.13D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.001001998 0.004344154 0.002718434 2 6 -0.011562357 0.003998491 -0.013249953 3 6 -0.011575487 -0.004001757 -0.013254316 4 6 -0.001002091 -0.004345952 0.002722354 5 1 0.000951028 0.000012257 0.000546054 6 1 0.000950860 -0.000012594 0.000545979 7 6 0.012190646 -0.006883332 0.010965994 8 1 -0.001151480 0.000522152 -0.000362049 9 6 0.012200591 0.006884916 0.010960557 10 1 -0.001153365 -0.000525422 -0.000361319 11 1 -0.000200540 -0.000228646 -0.000300826 12 1 -0.000199869 0.000227627 -0.000300836 13 6 0.000774176 -0.000064163 0.000025230 14 1 0.000425388 -0.000050926 -0.000025175 15 1 -0.000233100 0.000100288 0.000452003 16 6 0.000769311 0.000066267 0.000021040 17 1 0.000423112 0.000051319 -0.000025738 18 1 -0.000232772 -0.000100509 0.000450023 19 6 0.000559954 0.000530106 0.000143503 20 6 0.000555461 -0.000526300 0.000142218 21 8 0.000237141 0.000002176 -0.001743180 22 8 -0.000860185 -0.000048895 -0.000034818 23 8 -0.000864424 0.000048742 -0.000035179 ------------------------------------------------------------------- Cartesian Forces: Max 0.013254316 RMS 0.004426982 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 = 0.000005768 at pt 69 Maximum DWI gradient std dev = 0.018321740 at pt 11 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 0.55126 # 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 0.892929 -0.682670 1.430858 2 6 0 1.292864 -1.345940 0.260952 3 6 0 1.293353 1.346022 0.260243 4 6 0 0.893256 0.683499 1.430520 5 1 0 0.386423 -1.225785 2.204098 6 1 0 0.387048 1.227243 2.203515 7 6 0 -0.226102 -0.705293 -1.058514 8 1 0 0.099078 -1.316467 -1.872122 9 6 0 -0.226133 0.705265 -1.058594 10 1 0 0.098883 1.316377 -1.872316 11 1 0 1.161068 2.411409 0.212053 12 1 0 1.160133 -2.411293 0.213260 13 6 0 2.458784 0.779386 -0.535188 14 1 0 2.437178 1.166079 -1.544989 15 1 0 3.377146 1.133357 -0.079417 16 6 0 2.458763 -0.780165 -0.534391 17 1 0 2.437760 -1.167876 -1.543814 18 1 0 3.376826 -1.133701 -0.077677 19 6 0 -1.374454 1.148652 -0.232800 20 6 0 -1.374492 -1.148675 -0.232833 21 8 0 -1.923112 -0.000009 0.336115 22 8 0 -1.792615 -2.240294 0.001038 23 8 0 -1.792493 2.240283 0.001157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403052 0.000000 3 C 2.376188 2.691962 0.000000 4 C 1.366169 2.376173 1.403054 0.000000 5 H 1.072111 2.147531 3.348923 2.121478 0.000000 6 H 2.121480 3.348928 2.147510 1.072112 2.453028 7 C 2.729417 2.111559 2.873283 3.062189 3.360169 8 H 3.455659 2.444586 3.614156 3.941831 4.087342 9 C 3.062031 2.873325 2.111572 2.729321 3.840486 10 H 3.941783 3.614464 2.444472 3.455472 4.812735 11 H 3.336272 3.759978 1.074650 2.131210 4.218708 12 H 2.131216 1.074649 3.759970 3.336268 2.442845 13 C 2.907721 2.551512 1.520532 2.514772 3.977320 14 H 3.828608 3.298653 2.144663 3.386773 4.897169 15 H 3.427859 3.256838 2.121978 2.941426 4.441218 16 C 2.514667 1.520524 2.551528 2.907577 3.463018 17 H 3.386827 2.144684 3.299086 3.828804 4.272959 18 H 2.940893 2.121936 3.256390 3.427097 3.762644 19 C 3.355968 3.685291 2.720154 2.850528 3.831072 20 C 2.850653 2.719839 3.685652 3.356529 3.007557 21 O 3.097511 3.487074 3.487578 3.097876 3.213385 22 O 3.418000 3.222982 4.738359 4.219703 3.260507 23 O 4.218908 4.737923 3.223239 3.417587 4.649113 6 7 8 9 10 6 H 0.000000 7 C 3.840765 0.000000 8 H 4.812920 1.068286 0.000000 9 C 3.360030 1.410558 2.203404 0.000000 10 H 4.086976 2.203415 2.632843 1.068287 0.000000 11 H 2.442801 3.640387 4.400985 2.539645 2.583007 12 H 4.218734 2.539586 2.583274 3.640368 4.401296 13 C 3.463114 3.112355 3.427565 2.736462 2.765032 14 H 4.272944 3.291163 3.425896 2.746298 2.365873 15 H 3.763147 4.162051 4.467791 3.758413 3.740988 16 C 3.977162 2.736570 2.765006 3.112870 3.428493 17 H 4.897395 2.746936 2.366283 3.292479 3.427793 18 H 4.440345 3.758546 3.741265 4.162368 4.468615 19 C 3.007440 2.331872 3.306884 1.482285 2.210625 20 C 3.831944 1.482274 2.210618 2.331888 3.306844 21 O 3.214058 2.307002 3.270875 2.307024 3.270856 22 O 4.650338 2.435743 2.817923 3.500429 4.442649 23 O 3.259912 3.500414 4.442711 2.435741 2.817943 11 12 13 14 15 11 H 0.000000 12 H 4.822703 0.000000 13 C 2.214935 3.525209 0.000000 14 H 2.503298 4.185675 1.081525 0.000000 15 H 2.574757 4.191104 1.084625 1.741411 0.000000 16 C 3.525243 2.214950 1.559551 2.193089 2.170713 17 H 4.186203 2.503143 2.193079 2.333956 2.884888 18 H 4.190624 2.574998 2.170718 2.885296 2.267059 19 C 2.867285 4.392757 3.862837 4.031213 4.754100 20 C 4.393312 2.866623 4.301493 4.648512 5.273449 21 O 3.916950 3.916094 4.535155 4.889830 5.435984 22 O 5.514265 2.965300 5.242175 5.646656 6.173688 23 O 2.966021 5.513633 4.527166 4.629751 5.287432 16 17 18 19 20 16 C 0.000000 17 H 1.081524 0.000000 18 H 1.084626 1.741427 0.000000 19 C 4.301726 4.649519 5.273316 0.000000 20 C 3.862717 4.031414 4.753874 2.297327 0.000000 21 O 4.535114 4.890322 5.435607 1.394314 1.394317 22 O 4.526907 4.629549 5.287142 3.422644 1.192122 23 O 5.242432 5.647789 6.173478 1.192120 3.422647 21 22 23 21 O 0.000000 22 O 2.268961 0.000000 23 O 2.268957 4.480577 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2437034 0.9020356 0.6756994 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3893116455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.617055575 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 8.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-02 3.22D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-08 1.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.86D-11 1.13D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-13 6.51D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.05D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.001614895 0.006350113 0.004141757 2 6 -0.018146005 0.006226874 -0.020793721 3 6 -0.018161879 -0.006232405 -0.020793244 4 6 -0.001617142 -0.006349592 0.004145407 5 1 0.001541546 -0.000032064 0.000913087 6 1 0.001541098 0.000031457 0.000912815 7 6 0.019139177 -0.010646316 0.017268727 8 1 -0.001737236 0.000714600 -0.000694758 9 6 0.019148750 0.010647016 0.017263122 10 1 -0.001738459 -0.000716566 -0.000695717 11 1 -0.000250096 -0.000322285 -0.000455877 12 1 -0.000249019 0.000321879 -0.000455642 13 6 0.001269753 -0.000108271 0.000089257 14 1 0.000671509 -0.000098646 -0.000046769 15 1 -0.000355053 0.000180454 0.000701317 16 6 0.001264662 0.000109544 0.000085076 17 1 0.000669362 0.000098932 -0.000046982 18 1 -0.000355377 -0.000180354 0.000699398 19 6 0.000749592 0.000778138 0.000328930 20 6 0.000744530 -0.000775181 0.000327051 21 8 0.000161247 0.000002162 -0.002833694 22 8 -0.001336508 -0.000046475 -0.000029463 23 8 -0.001339559 0.000046984 -0.000030076 ------------------------------------------------------------------- Cartesian Forces: Max 0.020793721 RMS 0.006928674 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 = 0.000002612 at pt 25 Maximum DWI gradient std dev = 0.009564313 at pt 23 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 0.82688 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891780 -0.678173 1.433752 2 6 0 1.279953 -1.341527 0.246123 3 6 0 1.280430 1.341605 0.245415 4 6 0 0.892106 0.679003 1.433417 5 1 0 0.399474 -1.226530 2.212331 6 1 0 0.400095 1.227983 2.211745 7 6 0 -0.212527 -0.712722 -1.046043 8 1 0 0.085294 -1.311994 -1.880078 9 6 0 -0.212551 0.712694 -1.046126 10 1 0 0.085090 1.311890 -1.880282 11 1 0 1.159123 2.409086 0.208175 12 1 0 1.158197 -2.408973 0.209384 13 6 0 2.459684 0.779302 -0.535114 14 1 0 2.442862 1.165177 -1.545361 15 1 0 3.374246 1.134981 -0.073437 16 6 0 2.459661 -0.780080 -0.534320 17 1 0 2.443428 -1.166972 -1.544187 18 1 0 3.373923 -1.135323 -0.071711 19 6 0 -1.373933 1.149162 -0.232534 20 6 0 -1.373974 -1.149183 -0.232568 21 8 0 -1.923089 -0.000008 0.334574 22 8 0 -1.793330 -2.240317 0.001027 23 8 0 -1.793209 2.240307 0.001145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414631 0.000000 3 C 2.375436 2.683132 0.000000 4 C 1.357177 2.375423 1.414632 0.000000 5 H 1.072029 2.157416 3.352635 2.116708 0.000000 6 H 2.116709 3.352641 2.157395 1.072030 2.454513 7 C 2.714787 2.071854 2.849042 3.050382 3.354928 8 H 3.468951 2.439018 3.603839 3.948957 4.105341 9 C 3.050222 2.849087 2.071859 2.714688 3.840926 10 H 3.948915 3.604153 2.438916 3.468778 4.826169 11 H 3.332369 3.752750 1.074997 2.136750 4.220357 12 H 2.136755 1.074996 3.752743 3.332366 2.446555 13 C 2.908434 2.549511 1.521857 2.518427 3.976969 14 H 3.831306 3.293225 2.142254 3.393276 4.900607 15 H 3.423709 3.259029 2.128010 2.939310 4.432915 16 C 2.518321 1.521849 2.549533 2.908288 3.462337 17 H 3.393325 2.142277 3.293660 3.831494 4.276999 18 H 2.938782 2.127968 3.258596 3.422953 3.751335 19 C 3.353971 3.670933 2.703907 2.851556 3.842688 20 C 2.851687 2.703603 3.671288 3.354533 3.021363 21 O 3.097029 3.473755 3.474249 3.097392 3.228720 22 O 3.420938 3.211381 4.726298 4.217315 3.275061 23 O 4.216521 4.725872 3.211633 3.420524 4.660060 6 7 8 9 10 6 H 0.000000 7 C 3.841200 0.000000 8 H 4.826344 1.069317 0.000000 9 C 3.354785 1.425416 2.209876 0.000000 10 H 4.104992 2.209884 2.623884 1.069319 0.000000 11 H 2.446512 3.633204 4.400039 2.516447 2.592112 12 H 4.220381 2.516396 2.592361 3.633189 4.400351 13 C 3.462435 3.102884 3.438048 2.721472 2.780616 14 H 4.276995 3.290427 3.436064 2.739561 2.385956 15 H 3.751837 4.150290 4.479826 3.740263 3.756932 16 C 3.976807 2.721577 2.780578 3.103391 3.438974 17 H 4.900820 2.740180 2.386347 3.291722 3.437947 18 H 4.432046 3.740392 3.757191 4.150596 4.480648 19 C 3.021240 2.340358 3.301672 1.483659 2.206877 20 C 3.843554 1.483644 2.206867 2.340378 3.301623 21 O 3.229384 2.310862 3.264903 2.310891 3.264880 22 O 4.661276 2.434922 2.815949 3.509369 4.436887 23 O 3.274467 3.509350 4.436960 2.434924 2.815978 11 12 13 14 15 11 H 0.000000 12 H 4.818060 0.000000 13 C 2.213625 3.523243 0.000000 14 H 2.504034 4.183783 1.081565 0.000000 15 H 2.570879 4.189328 1.084471 1.742111 0.000000 16 C 3.523276 2.213639 1.559382 2.192375 2.171713 17 H 4.184304 2.503877 2.192367 2.332148 2.885916 18 H 4.188855 2.571117 2.171718 2.886315 2.270304 19 C 2.863216 4.389453 3.863285 4.036297 4.750866 20 C 4.390002 2.862566 4.302037 4.652733 5.271464 21 O 3.914044 3.913197 4.535678 4.894214 5.432903 22 O 5.511519 2.963675 5.243441 5.651020 6.172684 23 O 2.964391 5.510895 4.528709 4.635933 5.284875 16 17 18 19 20 16 C 0.000000 17 H 1.081564 0.000000 18 H 1.084472 1.742127 0.000000 19 C 4.302266 4.653725 5.271325 0.000000 20 C 3.863166 4.036487 4.750642 2.298345 0.000000 21 O 4.535635 4.894693 5.432526 1.394193 1.394195 22 O 4.528446 4.635718 5.284582 3.423305 1.192057 23 O 5.243697 5.652140 6.172474 1.192055 3.423306 21 22 23 21 O 0.000000 22 O 2.268717 0.000000 23 O 2.268712 4.480624 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2457753 0.9041599 0.6766227 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.8864914885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 0.000000 0.000053 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.622559985 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 7.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-02 3.21D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-08 1.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.59D-11 1.16D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-13 5.77D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 468 with 72 vectors. 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 -0.002203800 0.007630533 0.005229365 2 6 -0.024260209 0.008244245 -0.027715008 3 6 -0.024278766 -0.008250623 -0.027711792 4 6 -0.002207352 -0.007628788 0.005233918 5 1 0.002149690 -0.000108052 0.001251774 6 1 0.002148992 0.000107281 0.001251387 7 6 0.025661817 -0.014037010 0.023067293 8 1 -0.002210834 0.000945898 -0.000898685 9 6 0.025672509 0.014038005 0.023059886 10 1 -0.002212412 -0.000948145 -0.000899905 11 1 -0.000294495 -0.000420603 -0.000615660 12 1 -0.000293266 0.000420151 -0.000615428 13 6 0.001653500 -0.000158192 0.000162068 14 1 0.000912435 -0.000147605 -0.000067676 15 1 -0.000493086 0.000269915 0.000940856 16 6 0.001647967 0.000159190 0.000157922 17 1 0.000910304 0.000147716 -0.000067752 18 1 -0.000493694 -0.000269595 0.000939068 19 6 0.000922066 0.000951506 0.000731219 20 6 0.000916027 -0.000948564 0.000728528 21 8 -0.000120116 0.000002088 -0.004001585 22 8 -0.001762539 0.000041518 -0.000079525 23 8 -0.001764740 -0.000040868 -0.000080269 ------------------------------------------------------------------- Cartesian Forces: Max 0.027715008 RMS 0.009223430 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 = 0.000006372 at pt 18 Maximum DWI gradient std dev = 0.006631505 at pt 24 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.10252 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890608 -0.674205 1.436444 2 6 0 1.266959 -1.337123 0.231297 3 6 0 1.267427 1.337198 0.230592 4 6 0 0.890932 0.675036 1.436111 5 1 0 0.413281 -1.227637 2.220629 6 1 0 0.413898 1.229085 2.220040 7 6 0 -0.198803 -0.720085 -1.033568 8 1 0 0.072050 -1.306868 -1.886883 9 6 0 -0.198822 0.720058 -1.033655 10 1 0 0.071835 1.306751 -1.887097 11 1 0 1.157265 2.406635 0.204149 12 1 0 1.156345 -2.406526 0.205359 13 6 0 2.460537 0.779208 -0.535024 14 1 0 2.448718 1.164199 -1.545777 15 1 0 3.371093 1.136796 -0.067351 16 6 0 2.460511 -0.779986 -0.534232 17 1 0 2.449272 -1.165994 -1.544602 18 1 0 3.370765 -1.137135 -0.065636 19 6 0 -1.373430 1.149633 -0.232065 20 6 0 -1.373474 -1.149653 -0.232100 21 8 0 -1.923210 -0.000007 0.332918 22 8 0 -1.794039 -2.240284 0.000985 23 8 0 -1.793918 2.240274 0.001103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426001 0.000000 3 C 2.375250 2.674321 0.000000 4 C 1.349241 2.375238 1.426003 0.000000 5 H 1.071949 2.167532 3.356812 2.112767 0.000000 6 H 2.112767 3.356818 2.167511 1.071949 2.456722 7 C 2.699978 2.032014 2.824950 3.038618 3.349934 8 H 3.480633 2.432162 3.592173 3.954845 4.122423 9 C 3.038456 2.824997 2.032011 2.699877 3.841686 10 H 3.954807 3.592490 2.432072 3.480473 4.838710 11 H 3.328849 3.745463 1.075422 2.141751 4.222279 12 H 2.141756 1.075421 3.745456 3.328846 2.450150 13 C 2.909256 2.547692 1.523493 2.521881 3.976469 14 H 3.834198 3.288032 2.140295 3.399652 4.904049 15 H 3.419639 3.261417 2.134090 2.936804 4.424256 16 C 2.521775 1.523483 2.547719 2.909110 3.461329 17 H 3.399695 2.140320 3.288471 3.834380 4.280891 18 H 2.936278 2.134049 3.260998 3.418886 3.739239 19 C 3.352040 3.656544 2.687630 2.852260 3.854796 20 C 2.852395 2.687335 3.656893 3.352604 3.035532 21 O 3.096753 3.460546 3.461033 3.097113 3.244952 22 O 3.423518 3.199758 4.714198 4.215180 3.290066 23 O 4.214388 4.713780 3.200007 3.423103 4.671662 6 7 8 9 10 6 H 0.000000 7 C 3.841956 0.000000 8 H 4.838877 1.070431 0.000000 9 C 3.349786 1.440142 2.215806 0.000000 10 H 4.122088 2.215811 2.613618 1.070433 0.000000 11 H 2.450109 3.625913 4.397751 2.493126 2.600233 12 H 4.222301 2.493081 2.600466 3.625901 4.398063 13 C 3.461429 3.093302 3.447334 2.706349 2.795049 14 H 4.280897 3.289720 3.445443 2.732947 2.405493 15 H 3.739743 4.138326 4.490643 3.721788 3.771665 16 C 3.976305 2.706451 2.794999 3.093802 3.448259 17 H 4.904251 2.733550 2.405866 3.290997 3.447314 18 H 4.423389 3.721914 3.771906 4.138621 4.491463 19 C 3.035403 2.349042 3.295790 1.485525 2.202864 20 C 3.855656 1.485507 2.202853 2.349067 3.295732 21 O 3.245607 2.315032 3.258291 2.315065 3.258264 22 O 4.672869 2.434354 2.813823 3.518354 4.430327 23 O 3.289473 3.518331 4.430410 2.434360 2.813858 11 12 13 14 15 11 H 0.000000 12 H 4.813161 0.000000 13 C 2.212106 3.521077 0.000000 14 H 2.504743 4.181720 1.081656 0.000000 15 H 2.566562 4.187434 1.084296 1.742776 0.000000 16 C 3.521110 2.212119 1.559195 2.191625 2.172830 17 H 4.182236 2.504585 2.191618 2.330193 2.887016 18 H 4.186965 2.566796 2.172835 2.887408 2.273932 19 C 2.859152 4.386042 3.863716 4.041642 4.747398 20 C 4.386586 2.858511 4.302547 4.657125 5.269336 21 O 3.911244 3.910404 4.536269 4.898839 5.429749 22 O 5.508659 2.962123 5.244621 5.655437 6.171541 23 O 2.962833 5.508041 4.530180 4.642277 5.282015 16 17 18 19 20 16 C 0.000000 17 H 1.081655 0.000000 18 H 1.084297 1.742792 0.000000 19 C 4.302771 4.658104 5.269193 0.000000 20 C 3.863596 4.041821 4.747175 2.299286 0.000000 21 O 4.536223 4.899307 5.429371 1.393964 1.393966 22 O 4.529914 4.642050 5.281720 3.423852 1.191922 23 O 5.244875 5.656547 6.171328 1.191920 3.423852 21 22 23 21 O 0.000000 22 O 2.268415 0.000000 23 O 2.268408 4.480558 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2478640 0.9062809 0.6775252 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3987221586 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000030 0.000000 0.000076 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.629491358 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 7.13D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-02 3.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.47D-11 1.04D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-13 5.58D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 466 with 72 vectors. 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 -0.002680053 0.008009307 0.005735761 2 6 -0.029418373 0.009944174 -0.033304220 3 6 -0.029439291 -0.009951104 -0.033298809 4 6 -0.002684250 -0.008006730 0.005740836 5 1 0.002726562 -0.000208662 0.001520600 6 1 0.002725729 0.000207724 0.001520146 7 6 0.031179846 -0.016509777 0.027924534 8 1 -0.002482270 0.001183822 -0.000921625 9 6 0.031191496 0.016510845 0.027915355 10 1 -0.002484176 -0.001186424 -0.000922949 11 1 -0.000365433 -0.000525714 -0.000791675 12 1 -0.000364076 0.000525206 -0.000791495 13 6 0.001834795 -0.000217036 0.000201722 14 1 0.001139651 -0.000191051 -0.000087750 15 1 -0.000651588 0.000363532 0.001168080 16 6 0.001828901 0.000217986 0.000197585 17 1 0.001137504 0.000191009 -0.000087699 18 1 -0.000652416 -0.000362980 0.001166378 19 6 0.001164173 0.001032458 0.001361736 20 6 0.001157009 -0.001029391 0.001358314 21 8 -0.000598770 0.000002019 -0.005205288 22 8 -0.002131720 0.000207739 -0.000199386 23 8 -0.002133253 -0.000206953 -0.000200151 ------------------------------------------------------------------- Cartesian Forces: Max 0.033304220 RMS 0.011100955 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 = 0.000008155 at pt 28 Maximum DWI gradient std dev = 0.005049854 at pt 24 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.37816 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889430 -0.670810 1.438839 2 6 0 1.253847 -1.332691 0.216518 3 6 0 1.254306 1.332763 0.215815 4 6 0 0.889752 0.671643 1.438509 5 1 0 0.427911 -1.229130 2.228903 6 1 0 0.428523 1.230573 2.228311 7 6 0 -0.184925 -0.727247 -1.021030 8 1 0 0.059771 -1.301172 -1.892273 9 6 0 -0.184938 0.727220 -1.021121 10 1 0 0.059546 1.301042 -1.892495 11 1 0 1.155215 2.403977 0.199767 12 1 0 1.154303 -2.403870 0.200978 13 6 0 2.461299 0.779102 -0.534938 14 1 0 2.454845 1.163171 -1.546238 15 1 0 3.367541 1.138820 -0.061017 16 6 0 2.461270 -0.779880 -0.534148 17 1 0 2.455389 -1.164966 -1.545064 18 1 0 3.367209 -1.139156 -0.059309 19 6 0 -1.372875 1.150058 -0.231353 20 6 0 -1.372922 -1.150076 -0.231390 21 8 0 -1.923489 -0.000006 0.331113 22 8 0 -1.794754 -2.240190 0.000899 23 8 0 -1.794633 2.240180 0.001016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436995 0.000000 3 C 2.375548 2.665454 0.000000 4 C 1.342453 2.375538 1.436997 0.000000 5 H 1.071877 2.177748 3.361361 2.109729 0.000000 6 H 2.109729 3.361367 2.177728 1.071878 2.459702 7 C 2.684843 1.992022 2.800859 3.026740 3.345074 8 H 3.490272 2.423595 3.578906 3.959163 4.138213 9 C 3.026576 2.800909 1.992014 2.684740 3.842596 10 H 3.959128 3.579224 2.423516 3.490125 4.850091 11 H 3.325697 3.738007 1.075907 2.146144 4.224432 12 H 2.146149 1.075906 3.738001 3.325695 2.453597 13 C 2.910123 2.546036 1.525452 2.525035 3.975736 14 H 3.837278 3.283144 2.138899 3.405853 4.907469 15 H 3.415460 3.263908 2.140097 2.933645 4.415013 16 C 2.524927 1.525441 2.546070 2.909977 3.459888 17 H 3.405891 2.138926 3.283587 3.837454 4.284577 18 H 2.933119 2.140055 3.263501 3.414710 3.726054 19 C 3.350093 3.642018 2.671220 2.852507 3.867327 20 C 2.852648 2.670934 3.642364 3.350659 3.049966 21 O 3.096700 3.447412 3.447891 3.097057 3.262121 22 O 3.425707 3.188105 4.702016 4.213320 3.305523 23 O 4.212528 4.701604 3.188350 3.425291 4.683940 6 7 8 9 10 6 H 0.000000 7 C 3.842863 0.000000 8 H 4.850250 1.071601 0.000000 9 C 3.344923 1.454467 2.221072 0.000000 10 H 4.137892 2.221075 2.602214 1.071605 0.000000 11 H 2.453559 3.618133 4.393718 2.469432 2.606629 12 H 4.224454 2.469392 2.606845 3.618124 4.394029 13 C 3.459992 3.083484 3.455031 2.691029 2.807810 14 H 4.284594 3.289059 3.453854 2.726584 2.424120 15 H 3.726562 4.125996 4.499823 3.702881 3.784635 16 C 3.975570 2.691128 2.807748 3.083977 3.455955 17 H 4.907662 2.727171 2.424478 3.290321 3.455715 18 H 4.414147 3.703002 3.784858 4.126281 4.500641 19 C 3.049830 2.357772 3.289325 1.487857 2.198640 20 C 3.868181 1.487836 2.198630 2.357801 3.289258 21 O 3.262767 2.319435 3.251123 2.319473 3.251091 22 O 4.685138 2.434109 2.811604 3.527259 4.423087 23 O 3.304932 3.527232 4.423181 2.434118 2.811645 11 12 13 14 15 11 H 0.000000 12 H 4.807847 0.000000 13 C 2.210399 3.518682 0.000000 14 H 2.505429 4.179468 1.081794 0.000000 15 H 2.561839 4.185417 1.084100 1.743413 0.000000 16 C 3.518715 2.210411 1.558983 2.190848 2.174072 17 H 4.179981 2.505268 2.190842 2.328137 2.888225 18 H 4.184953 2.562070 2.174077 2.888611 2.277977 19 C 2.854718 4.382230 3.864021 4.047287 4.743489 20 C 4.382770 2.854086 4.302920 4.661732 5.266884 21 O 3.908300 3.907467 4.536896 4.903799 5.426389 22 O 5.505466 2.960364 5.245687 5.659999 6.170157 23 O 2.961070 5.504853 4.531551 4.648872 5.278720 16 17 18 19 20 16 C 0.000000 17 H 1.081793 0.000000 18 H 1.084101 1.743430 0.000000 19 C 4.303140 4.662700 5.266734 0.000000 20 C 3.863902 4.047459 4.743266 2.300134 0.000000 21 O 4.536849 4.904258 5.426009 1.393626 1.393627 22 O 4.531283 4.648636 5.278424 3.424282 1.191742 23 O 5.245939 5.661101 6.169940 1.191739 3.424280 21 22 23 21 O 0.000000 22 O 2.268047 0.000000 23 O 2.268040 4.480370 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500293 0.9084355 0.6784225 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9442355985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000059 0.000000 0.000101 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.637530878 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 6.32D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-02 2.88D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-08 1.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.75D-11 1.04D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.09D-13 5.81D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.003011354 0.007621083 0.005620999 2 6 -0.033365147 0.011264052 -0.037277828 3 6 -0.033387841 -0.011271226 -0.037270655 4 6 -0.003015766 -0.007618079 0.005626143 5 1 0.003240039 -0.000321745 0.001697910 6 1 0.003239156 0.000320642 0.001697424 7 6 0.035381446 -0.017871856 0.031662718 8 1 -0.002520658 0.001395148 -0.000771284 9 6 0.035393558 0.017872660 0.031651976 10 1 -0.002522747 -0.001398035 -0.000772609 11 1 -0.000475858 -0.000631915 -0.000984093 12 1 -0.000474372 0.000631363 -0.000983985 13 6 0.001780878 -0.000279038 0.000196119 14 1 0.001344314 -0.000223288 -0.000104255 15 1 -0.000826609 0.000452925 0.001378303 16 6 0.001774755 0.000280132 0.000191948 17 1 0.001342138 0.000223133 -0.000104084 18 1 -0.000827607 -0.000452129 0.001376644 19 6 0.001529830 0.001021926 0.002171375 20 6 0.001521566 -0.001018674 0.002167369 21 8 -0.001234367 0.000001965 -0.006402785 22 8 -0.002442199 0.000429638 -0.000383321 23 8 -0.002443157 -0.000428682 -0.000384029 ------------------------------------------------------------------- Cartesian Forces: Max 0.037277828 RMS 0.012476648 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 = 0.000008436 at pt 19 Maximum DWI gradient std dev = 0.003999530 at pt 24 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.65380 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888256 -0.667979 1.440872 2 6 0 1.240611 -1.328215 0.201822 3 6 0 1.241061 1.328285 0.201122 4 6 0 0.888577 0.668813 1.440543 5 1 0 0.443423 -1.231014 2.237057 6 1 0 0.444032 1.232452 2.236463 7 6 0 -0.170910 -0.734107 -1.008384 8 1 0 0.048825 -1.295010 -1.896071 9 6 0 -0.170919 0.734080 -1.008479 10 1 0 0.048591 1.294867 -1.896300 11 1 0 1.152756 2.401069 0.194874 12 1 0 1.151851 -2.400964 0.196086 13 6 0 2.461930 0.778983 -0.534869 14 1 0 2.461305 1.162121 -1.546733 15 1 0 3.363483 1.141050 -0.054327 16 6 0 2.461899 -0.779760 -0.534081 17 1 0 2.461839 -1.163917 -1.545557 18 1 0 3.363145 -1.141382 -0.052627 19 6 0 -1.372206 1.150430 -0.230369 20 6 0 -1.372257 -1.150447 -0.230408 21 8 0 -1.923943 -0.000006 0.329127 22 8 0 -1.795486 -2.240034 0.000760 23 8 0 -1.795366 2.240024 0.000877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447519 0.000000 3 C 2.376241 2.656500 0.000000 4 C 1.336791 2.376232 1.447520 0.000000 5 H 1.071819 2.187953 3.366195 2.107590 0.000000 6 H 2.107590 3.366202 2.187933 1.071819 2.463466 7 C 2.669280 1.951910 2.776693 3.014620 3.340240 8 H 3.497571 2.413009 3.563891 3.961664 4.152415 9 C 3.014455 2.776744 1.951897 2.669176 3.843503 10 H 3.961631 3.564209 2.412941 3.497434 4.860103 11 H 3.322879 3.730325 1.076430 2.149929 4.226782 12 H 2.149933 1.076430 3.730319 3.322878 2.456871 13 C 2.910962 2.544527 1.527723 2.527812 3.974674 14 H 3.840512 3.278614 2.138131 3.411839 4.910805 15 H 3.411004 3.266415 2.145923 2.929643 4.404983 16 C 2.527703 1.527711 2.544567 2.910815 3.457901 17 H 3.411873 2.138159 3.279063 3.840683 4.287968 18 H 2.929117 2.145880 3.266019 3.410257 3.711531 19 C 3.348036 3.627297 2.654615 2.852199 3.880203 20 C 2.852345 2.654337 3.627638 3.348604 3.064566 21 O 3.096874 3.434348 3.434820 3.097229 3.280243 22 O 3.427500 3.176433 4.689740 4.211717 3.321425 23 O 4.210926 4.689336 3.176674 3.427082 4.696890 6 7 8 9 10 6 H 0.000000 7 C 3.843765 0.000000 8 H 4.860256 1.072793 0.000000 9 C 3.340087 1.468187 2.225604 0.000000 10 H 4.152108 2.225604 2.589877 1.072797 0.000000 11 H 2.456835 3.609605 4.387677 2.445204 2.610723 12 H 4.226802 2.445170 2.610924 3.609598 4.387987 13 C 3.458009 3.073354 3.460837 2.675484 2.818481 14 H 4.287996 3.288473 3.461154 2.720577 2.441518 15 H 3.712043 4.113194 4.507035 3.683480 3.795396 16 C 3.974505 2.675580 2.818409 3.073841 3.461759 17 H 4.910988 2.721150 2.441860 3.289720 3.463005 18 H 4.404116 3.683597 3.795604 4.113468 4.507850 19 C 3.064426 2.366410 3.282387 1.490601 2.194277 20 C 3.881051 1.490577 2.194267 2.366442 3.282311 21 O 3.280881 2.323997 3.243510 2.324041 3.243472 22 O 4.698081 2.434221 2.809363 3.535977 4.415312 23 O 3.320835 3.535947 4.415418 2.434234 2.809409 11 12 13 14 15 11 H 0.000000 12 H 4.802033 0.000000 13 C 2.208535 3.516058 0.000000 14 H 2.506090 4.177040 1.081972 0.000000 15 H 2.556767 4.183286 1.083887 1.744031 0.000000 16 C 3.516092 2.208546 1.558743 2.190061 2.175437 17 H 4.177549 2.505928 2.190057 2.326038 2.889567 18 H 4.182826 2.556996 2.175442 2.889947 2.282433 19 C 2.849625 4.377799 3.864103 4.053240 4.738969 20 C 4.378335 2.849001 4.303067 4.666570 5.263952 21 O 3.905030 3.904204 4.537532 4.909154 5.422722 22 O 5.501786 2.958183 5.246613 5.664774 6.168446 23 O 2.958884 5.501178 4.532796 4.655773 5.274894 16 17 18 19 20 16 C 0.000000 17 H 1.081971 0.000000 18 H 1.083888 1.744047 0.000000 19 C 4.303282 4.667528 5.263795 0.000000 20 C 3.863985 4.053404 4.738747 2.300877 0.000000 21 O 4.537483 4.909604 5.422340 1.393181 1.393180 22 O 4.532525 4.655528 5.274596 3.424592 1.191537 23 O 5.246864 5.665868 6.168226 1.191535 3.424589 21 22 23 21 O 0.000000 22 O 2.267609 0.000000 23 O 2.267601 4.480058 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523187 0.9106519 0.6793271 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.5377521348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000091 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.646335664 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 5.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-02 2.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.61D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.76D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-08 1.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.15D-11 1.06D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-13 7.06D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 470 with 72 vectors. 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 -0.003200006 0.006735619 0.004976764 2 6 -0.036021295 0.012174300 -0.039644255 3 6 -0.036045062 -0.012181434 -0.039635714 4 6 -0.003204403 -0.006732562 0.004981626 5 1 0.003672802 -0.000433939 0.001778886 6 1 0.003671928 0.000432678 0.001778392 7 6 0.038166507 -0.018176361 0.034273399 8 1 -0.002343036 0.001555833 -0.000491177 9 6 0.038178493 0.018176553 0.034261363 10 1 -0.002345143 -0.001558902 -0.000492432 11 1 -0.000622807 -0.000729440 -0.001183796 12 1 -0.000621188 0.000728861 -0.001183763 13 6 0.001501911 -0.000334959 0.000153470 14 1 0.001518450 -0.000240752 -0.000113737 15 1 -0.001009030 0.000529491 0.001565500 16 6 0.001495687 0.000336374 0.000149228 17 1 0.001516242 0.000240534 -0.000113458 18 1 -0.001010152 -0.000528450 0.001563843 19 6 0.002032612 0.000936023 0.003085073 20 6 0.002023380 -0.000932567 0.003080660 21 8 -0.001972460 0.000001936 -0.007558723 22 8 -0.002691500 0.000683062 -0.000615277 23 8 -0.002691928 -0.000681898 -0.000615874 ------------------------------------------------------------------- Cartesian Forces: Max 0.039644255 RMS 0.013350465 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 = 0.000007991 at pt 29 Maximum DWI gradient std dev = 0.003341331 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 1.92943 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887095 -0.665667 1.442493 2 6 0 1.227270 -1.323695 0.187240 3 6 0 1.227711 1.323762 0.186543 4 6 0 0.887414 0.666502 1.442166 5 1 0 0.459876 -1.233278 2.244992 6 1 0 0.460482 1.234710 2.244396 7 6 0 -0.156798 -0.740589 -0.995595 8 1 0 0.039510 -1.288492 -1.898187 9 6 0 -0.156803 0.740562 -0.995695 10 1 0 0.039267 1.288336 -1.898421 11 1 0 1.149723 2.397899 0.189363 12 1 0 1.148824 -2.397797 0.190575 13 6 0 2.462394 0.778851 -0.534823 14 1 0 2.468136 1.161082 -1.547237 15 1 0 3.358834 1.143467 -0.047205 16 6 0 2.462361 -0.779627 -0.534036 17 1 0 2.468660 -1.162879 -1.546060 18 1 0 3.358491 -1.143794 -0.045512 19 6 0 -1.371366 1.150744 -0.229091 20 6 0 -1.371420 -1.150760 -0.229131 21 8 0 -1.924583 -0.000005 0.326930 22 8 0 -1.796242 -2.239812 0.000559 23 8 0 -1.796122 2.239803 0.000676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457526 0.000000 3 C 2.377237 2.647457 0.000000 4 C 1.332169 2.377231 1.457526 0.000000 5 H 1.071775 2.198048 3.371236 2.106295 0.000000 6 H 2.106295 3.371245 2.198028 1.071776 2.467988 7 C 2.653225 1.911741 2.752428 3.002160 3.335331 8 H 3.502350 2.400212 3.547082 3.962184 4.164815 9 C 3.001993 2.752480 1.911724 2.653119 3.844267 10 H 3.962152 3.547399 2.400152 3.502222 4.868606 11 H 3.320353 3.722403 1.076968 2.153151 4.229296 12 H 2.153155 1.076968 3.722397 3.320353 2.459956 13 C 2.911697 2.543148 1.530274 2.530153 3.973174 14 H 3.843851 3.274489 2.138016 3.417576 4.913967 15 H 3.406121 3.268856 2.151471 2.924661 4.393978 16 C 2.530043 1.530261 2.543195 2.911550 3.455248 17 H 3.417604 2.138046 3.274943 3.844018 4.290949 18 H 2.924135 2.151428 3.268471 3.405376 3.695455 19 C 3.345772 3.612352 2.637781 2.851259 3.893340 20 C 2.851409 2.637510 3.612690 3.346342 3.079244 21 O 3.097276 3.421381 3.421846 3.097630 3.299329 22 O 3.428908 3.164767 4.677387 4.210333 3.337763 23 O 4.209542 4.676989 3.165003 3.428489 4.710496 6 7 8 9 10 6 H 0.000000 7 C 3.844526 0.000000 8 H 4.868753 1.073968 0.000000 9 C 3.335177 1.481151 2.229370 0.000000 10 H 4.164520 2.229366 2.576828 1.073972 0.000000 11 H 2.459923 3.600170 4.379488 2.420359 2.612104 12 H 4.229315 2.420328 2.612290 3.600166 4.379795 13 C 3.455361 3.062870 3.464539 2.659711 2.826751 14 H 4.290988 3.288000 3.467247 2.715022 2.457423 15 H 3.695972 4.099851 4.512036 3.663559 3.803618 16 C 3.973004 2.659803 2.826669 3.063352 3.465459 17 H 4.914140 2.715579 2.457751 3.289232 3.469087 18 H 4.393110 3.663672 3.803811 4.100114 4.512846 19 C 3.079099 2.374835 3.275107 1.493684 2.189858 20 C 3.894184 1.493658 2.189849 2.374871 3.275020 21 O 3.299959 2.328648 3.235584 2.328695 3.235540 22 O 4.711678 2.434702 2.807175 3.544420 4.407159 23 O 3.337177 3.544386 4.407277 2.434717 2.807225 11 12 13 14 15 11 H 0.000000 12 H 4.795696 0.000000 13 C 2.206552 3.513226 0.000000 14 H 2.506733 4.174470 1.082181 0.000000 15 H 2.551419 4.181056 1.083661 1.744634 0.000000 16 C 3.513260 2.206561 1.558478 2.189284 2.176915 17 H 4.174977 2.506569 2.189282 2.323962 2.891057 18 H 4.180600 2.551644 2.176919 2.891430 2.287262 19 C 2.843657 4.372599 3.863870 4.059482 4.733701 20 C 4.373132 2.843042 4.302903 4.671639 5.260407 21 O 3.901311 3.900491 4.538150 4.914937 5.418671 22 O 5.497520 2.955416 5.247375 5.669805 6.166334 23 O 2.956112 5.496918 4.533884 4.663000 5.270466 16 17 18 19 20 16 C 0.000000 17 H 1.082180 0.000000 18 H 1.083662 1.744651 0.000000 19 C 4.303113 4.672586 5.260243 0.000000 20 C 3.863752 4.059638 4.733479 2.301505 0.000000 21 O 4.538100 4.915379 5.418288 1.392636 1.392634 22 O 4.533612 4.662747 5.270167 3.424783 1.191330 23 O 5.247624 5.670891 6.166109 1.191327 3.424778 21 22 23 21 O 0.000000 22 O 2.267096 0.000000 23 O 2.267087 4.479616 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2547691 0.9129516 0.6802484 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.1912077177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000127 0.000000 0.000150 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.655580135 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 5.17D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.54D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-06 1.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-08 1.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.53D-11 1.24D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.62D-13 9.00D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 470 with 72 vectors. 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 -0.003259512 0.005615762 0.003944739 2 6 -0.037403852 0.012666131 -0.040540861 3 6 -0.037427964 -0.012672998 -0.040531324 4 6 -0.003263808 -0.005612964 0.003949096 5 1 0.004016372 -0.000533253 0.001769247 6 1 0.004015541 0.000531845 0.001768763 7 6 0.039555957 -0.017586571 0.035818057 8 1 -0.001995052 0.001653728 -0.000136740 9 6 0.039567255 0.017585837 0.035805025 10 1 -0.001997038 -0.001656868 -0.000137888 11 1 -0.000793385 -0.000808320 -0.001376472 12 1 -0.000791632 0.000807728 -0.001376509 13 6 0.001031981 -0.000375910 0.000090697 14 1 0.001655473 -0.000242056 -0.000113371 15 1 -0.001187851 0.000586106 0.001723203 16 6 0.001025763 0.000377811 0.000086353 17 1 0.001653236 0.000241833 -0.000112999 18 1 -0.001189053 -0.000584835 0.001721515 19 6 0.002652333 0.000798305 0.004025842 20 6 0.002642340 -0.000794657 0.004021209 21 8 -0.002757477 0.000001940 -0.008644387 22 8 -0.002874858 0.000948468 -0.000876374 23 8 -0.002874770 -0.000947063 -0.000876820 ------------------------------------------------------------------- Cartesian Forces: Max 0.040540861 RMS 0.013759179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007352 at pt 29 Maximum DWI gradient std dev = 0.002876918 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.20506 # 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 0.885953 -0.663813 1.443668 2 6 0 1.213857 -1.319141 0.172802 3 6 0 1.214290 1.319206 0.172109 4 6 0 0.886270 0.664649 1.443343 5 1 0 0.477335 -1.235896 2.252613 6 1 0 0.477937 1.237322 2.252015 7 6 0 -0.142640 -0.746633 -0.982639 8 1 0 0.032046 -1.281725 -1.898598 9 6 0 -0.142642 0.746605 -0.982744 10 1 0 0.031795 1.281556 -1.898838 11 1 0 1.145991 2.394483 0.183162 12 1 0 1.145101 -2.394383 0.184374 13 6 0 2.462655 0.778709 -0.534801 14 1 0 2.475359 1.160091 -1.547721 15 1 0 3.353527 1.146039 -0.039593 16 6 0 2.462620 -0.779485 -0.534015 17 1 0 2.475873 -1.161889 -1.546542 18 1 0 3.353180 -1.146360 -0.037907 19 6 0 -1.370304 1.151001 -0.227501 20 6 0 -1.370362 -1.151015 -0.227543 21 8 0 -1.925425 -0.000005 0.324488 22 8 0 -1.797026 -2.239523 0.000289 23 8 0 -1.796906 2.239514 0.000407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466996 0.000000 3 C 2.378452 2.638347 0.000000 4 C 1.328462 2.378447 1.466996 0.000000 5 H 1.071746 2.207942 3.376410 2.105758 0.000000 6 H 2.105758 3.376419 2.207924 1.071746 2.473219 7 C 2.636633 1.871603 2.728075 2.989274 3.330256 8 H 3.504528 2.385115 3.528508 3.960636 4.175277 9 C 2.989107 2.728128 1.871582 2.636526 3.844765 10 H 3.960605 3.528823 2.385065 3.504408 4.875512 11 H 3.318082 3.714259 1.077501 2.155884 4.231948 12 H 2.155888 1.077500 3.714254 3.318083 2.462847 13 C 2.912250 2.541884 1.533060 2.532006 3.971122 14 H 3.847239 3.270807 2.138557 3.423029 4.916848 15 H 3.400669 3.271148 2.156650 2.918595 4.381815 16 C 2.531895 1.533045 2.541937 2.912104 3.451806 17 H 3.423052 2.138587 3.271266 3.847400 4.293391 18 H 2.918069 2.156607 3.270775 3.399926 3.677633 19 C 3.343209 3.597184 2.620707 2.849628 3.906662 20 C 2.849784 2.620444 3.597518 3.343782 3.093923 21 O 3.097910 3.408551 3.409009 3.098262 3.319390 22 O 3.429953 3.153138 4.664986 4.209120 3.354541 23 O 4.208330 4.664594 3.153371 3.429533 4.724731 6 7 8 9 10 6 H 0.000000 7 C 3.845020 0.000000 8 H 4.875654 1.075090 0.000000 9 C 3.330102 1.493238 2.232359 0.000000 10 H 4.174994 2.232352 2.563280 1.075095 0.000000 11 H 2.462817 3.589745 4.369107 2.394872 2.610510 12 H 4.231965 2.394844 2.610684 3.589743 4.369411 13 C 3.451923 3.052014 3.466005 2.643720 2.832407 14 H 4.293442 3.287679 3.472082 2.709999 2.471647 15 H 3.678154 4.085918 4.514662 3.643114 3.809076 16 C 3.970949 2.643808 2.832317 3.052490 3.466921 17 H 4.917010 2.710542 2.471962 3.288896 3.473910 18 H 4.380947 3.643221 3.809254 4.086172 4.515466 19 C 3.093775 2.382940 3.267614 1.497024 2.185474 20 C 3.907502 1.496995 2.185465 2.382979 3.267518 21 O 3.320013 2.333314 3.227477 2.333366 3.227427 22 O 4.725905 2.435541 2.805112 3.552507 4.398780 23 O 3.353958 3.552470 4.398909 2.435559 2.805167 11 12 13 14 15 11 H 0.000000 12 H 4.788866 0.000000 13 C 2.204495 3.510225 0.000000 14 H 2.507369 4.171813 1.082414 0.000000 15 H 2.545869 4.178744 1.083427 1.745229 0.000000 16 C 3.510260 2.204503 1.558195 2.188542 2.178489 17 H 4.172318 2.507203 2.188542 2.321980 2.892698 18 H 4.178292 2.546092 2.178492 2.893064 2.292399 19 C 2.836658 4.366537 3.863238 4.065979 4.727569 20 C 4.367066 2.836052 4.302355 4.676927 5.256131 21 O 3.897068 3.896255 4.538724 4.921167 5.414176 22 O 5.492613 2.951945 5.247945 5.675120 6.163750 23 O 2.952635 5.492017 4.534783 4.670556 5.265382 16 17 18 19 20 16 C 0.000000 17 H 1.082413 0.000000 18 H 1.083428 1.745246 0.000000 19 C 4.302561 4.677863 5.255959 0.000000 20 C 3.863121 4.066128 4.727349 2.302016 0.000000 21 O 4.538673 4.921600 5.413790 1.392000 1.391998 22 O 4.534509 4.670294 5.265081 3.424855 1.191133 23 O 5.248192 5.676198 6.163521 1.191131 3.424849 21 22 23 21 O 0.000000 22 O 2.266502 0.000000 23 O 2.266493 4.479037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574098 0.9153513 0.6811938 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9145464927 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000164 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.664969607 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-06 1.47D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-08 1.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.77D-11 1.43D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-13 1.03D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 469 with 72 vectors. 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 -0.003201287 0.004455441 0.002668542 2 6 -0.037568581 0.012741673 -0.040130894 3 6 -0.037592345 -0.012748107 -0.040120728 4 6 -0.003205481 -0.004453145 0.002672286 5 1 0.004266174 -0.000610123 0.001680150 6 1 0.004265400 0.000608583 0.001679686 7 6 0.039623422 -0.016289413 0.036366815 8 1 -0.001535357 0.001687095 0.000238777 9 6 0.039633562 0.016287499 0.036353112 10 1 -0.001537121 -0.001690208 0.000237737 11 1 -0.000969829 -0.000860304 -0.001545995 12 1 -0.000967952 0.000859718 -0.001546088 13 6 0.000416131 -0.000395295 0.000026036 14 1 0.001750166 -0.000227509 -0.000101507 15 1 -0.001351945 0.000617659 0.001845118 16 6 0.000409994 0.000397833 0.000021565 17 1 0.001747909 0.000227338 -0.000101068 18 1 -0.001353188 -0.000616184 0.001843374 19 6 0.003345063 0.000633003 0.004925252 20 6 0.003334568 -0.000629201 0.004920586 21 8 -0.003539236 0.000001981 -0.009635818 22 8 -0.002985341 0.001211661 -0.001148335 23 8 -0.002984728 -0.001209996 -0.001148603 ------------------------------------------------------------------- Cartesian Forces: Max 0.040130894 RMS 0.013746963 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= -0.0027054235 Current lowest Hessian eigenvalue = 0.0002365671 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006778 at pt 29 Maximum DWI gradient std dev = 0.002536759 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 2.48068 # 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 0.884838 -0.662351 1.444368 2 6 0 1.200419 -1.314574 0.158541 3 6 0 1.200843 1.314636 0.157851 4 6 0 0.885153 0.663187 1.444043 5 1 0 0.495882 -1.238835 2.259830 6 1 0 0.496480 1.240254 2.259230 7 6 0 -0.128496 -0.752189 -0.969496 8 1 0 0.026573 -1.274795 -1.897342 9 6 0 -0.128494 0.752161 -0.969605 10 1 0 0.026315 1.274614 -1.897587 11 1 0 1.141473 2.390853 0.176230 12 1 0 1.140591 -2.390756 0.177441 13 6 0 2.462677 0.778563 -0.534799 14 1 0 2.482986 1.159184 -1.548146 15 1 0 3.347503 1.148723 -0.031440 16 6 0 2.462639 -0.779338 -0.534015 17 1 0 2.483490 -1.160982 -1.546965 18 1 0 3.347150 -1.149038 -0.029762 19 6 0 -1.368973 1.151199 -0.225580 20 6 0 -1.369035 -1.151212 -0.225624 21 8 0 -1.926484 -0.000004 0.321760 22 8 0 -1.797839 -2.239160 -0.000057 23 8 0 -1.797718 2.239151 0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475919 0.000000 3 C 2.379803 2.629211 0.000000 4 C 1.325538 2.379800 1.475919 0.000000 5 H 1.071728 2.217550 3.381642 2.105880 0.000000 6 H 2.105879 3.381652 2.217532 1.071728 2.479089 7 C 2.619476 1.831600 2.703668 2.975894 3.324939 8 H 3.504102 2.367731 3.508260 3.956993 4.183734 9 C 2.975727 2.703723 1.831578 2.619370 3.844888 10 H 3.956962 3.508572 2.367688 3.503989 4.880782 11 H 3.316034 3.705938 1.078009 2.158212 4.234715 12 H 2.158216 1.078009 3.705934 3.316036 2.465546 13 C 2.912544 2.540716 1.536022 2.533320 3.968392 14 H 3.850611 3.267604 2.139738 3.428159 4.919325 15 H 3.394513 3.273209 2.161366 2.911351 4.368306 16 C 2.533208 1.536005 2.540775 2.912397 3.447441 17 H 3.428176 2.139769 3.268068 3.850767 4.295153 18 H 2.910825 2.161322 3.272846 3.393772 3.657872 19 C 3.340262 3.581810 2.603400 2.847259 3.920103 20 C 2.847420 2.603145 3.582142 3.340838 3.108549 21 O 3.098787 3.395918 3.396369 3.099137 3.340460 22 O 3.430662 3.141586 4.652580 4.208027 3.371779 23 O 4.207237 4.652194 3.141814 3.430240 4.739573 6 7 8 9 10 6 H 0.000000 7 C 3.845139 0.000000 8 H 4.880920 1.076133 0.000000 9 C 3.324786 1.504349 2.234568 0.000000 10 H 4.183463 2.234558 2.549409 1.076138 0.000000 11 H 2.465518 3.578299 4.356567 2.368769 2.605818 12 H 4.234732 2.368744 2.605979 3.578298 4.356866 13 C 3.447562 3.040780 3.465171 2.627531 2.835334 14 H 4.295216 3.287556 3.475652 2.705588 2.484082 15 H 3.658398 4.071361 4.514821 3.622150 3.811645 16 C 3.968218 2.627616 2.835235 3.041250 3.466082 17 H 4.919478 2.706115 2.484383 3.288757 3.477467 18 H 4.367438 3.622251 3.811810 4.071604 4.515617 19 C 3.108396 2.390623 3.260029 1.500531 2.181208 20 C 3.920938 1.500500 2.181201 2.390665 3.259922 21 O 3.341076 2.337923 3.219307 2.337979 3.219251 22 O 4.740738 2.436719 2.803242 3.560159 4.390303 23 O 3.371200 3.560120 4.390443 2.436740 2.803301 11 12 13 14 15 11 H 0.000000 12 H 4.781609 0.000000 13 C 2.202412 3.507104 0.000000 14 H 2.508014 4.169142 1.082662 0.000000 15 H 2.540193 4.176362 1.083192 1.745822 0.000000 16 C 3.507141 2.202419 1.557902 2.187863 2.180134 17 H 4.169646 2.507847 2.187864 2.320167 2.894490 18 H 4.175915 2.540413 2.180137 2.894850 2.297761 19 C 2.828521 4.359562 3.862126 4.072693 4.720471 20 C 4.360087 2.827924 4.301353 4.682420 5.251013 21 O 3.892266 3.891461 4.539229 4.927849 5.409183 22 O 5.487043 2.947687 5.248294 5.680737 6.160623 23 O 2.948371 5.486452 4.535456 4.678429 5.259594 16 17 18 19 20 16 C 0.000000 17 H 1.082660 0.000000 18 H 1.083193 1.745839 0.000000 19 C 4.301553 4.683345 5.250833 0.000000 20 C 3.862010 4.072836 4.720251 2.302411 0.000000 21 O 4.539176 4.928273 5.408795 1.391283 1.391279 22 O 4.535181 4.678159 5.259292 3.424809 1.190959 23 O 5.248539 5.681808 6.160388 1.190956 3.424801 21 22 23 21 O 0.000000 22 O 2.265818 0.000000 23 O 2.265809 4.478311 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602655 0.9178647 0.6821695 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.7164214832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000204 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.674239122 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 1.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-06 1.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-08 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.98D-11 1.42D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-13 1.04D-07. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 466 with 72 vectors. 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 -0.003029572 0.003372969 0.001275495 2 6 -0.036578563 0.012406934 -0.038558093 3 6 -0.036601342 -0.012412818 -0.038547675 4 6 -0.003033701 -0.003371352 0.001278591 5 1 0.004418414 -0.000657513 0.001525063 6 1 0.004417699 0.000655861 0.001524628 7 6 0.038455576 -0.014457538 0.035970669 8 1 -0.001025510 0.001661710 0.000590445 9 6 0.038464206 0.014454261 0.035956646 10 1 -0.001026996 -0.001664721 0.000589496 11 1 -0.001132765 -0.000879387 -0.001676453 12 1 -0.001130784 0.000878823 -0.001676584 13 6 -0.000295949 -0.000389238 -0.000023873 14 1 0.001798325 -0.000198568 -0.000077644 15 1 -0.001490596 0.000620848 0.001925275 16 6 -0.000301955 0.000392549 -0.000028496 17 1 0.001796062 0.000198508 -0.000077166 18 1 -0.001491841 -0.000619210 0.001923457 19 6 0.004052170 0.000459883 0.005724946 20 6 0.004041465 -0.000455990 0.005720426 21 8 -0.004275720 0.000002058 -0.010510648 22 8 -0.003014896 0.001461624 -0.001414212 23 8 -0.003013729 -0.001459692 -0.001414290 ------------------------------------------------------------------- Cartesian Forces: Max 0.038558093 RMS 0.013352456 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 = 0.000006368 at pt 29 Maximum DWI gradient std dev = 0.002316811 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 2.75630 # 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 0.883765 -0.661216 1.444561 2 6 0 1.187013 -1.310023 0.144493 3 6 0 1.187429 1.310083 0.143807 4 6 0 0.884079 0.662053 1.444238 5 1 0 0.515627 -1.242053 2.266561 6 1 0 0.516223 1.243465 2.265958 7 6 0 -0.114433 -0.757209 -0.956147 8 1 0 0.023149 -1.267761 -1.894495 9 6 0 -0.114428 0.757179 -0.956262 10 1 0 0.022884 1.267566 -1.894745 11 1 0 1.136108 2.387056 0.168549 12 1 0 1.135234 -2.386961 0.169759 13 6 0 2.462421 0.778418 -0.534811 14 1 0 2.491028 1.158402 -1.548469 15 1 0 3.340699 1.151468 -0.022696 16 6 0 2.462381 -0.779192 -0.534029 17 1 0 2.491523 -1.160200 -1.547285 18 1 0 3.340340 -1.151774 -0.021026 19 6 0 -1.367331 1.151341 -0.223307 20 6 0 -1.367397 -1.151353 -0.223352 21 8 0 -1.927785 -0.000004 0.318694 22 8 0 -1.798681 -2.238714 -0.000490 23 8 0 -1.798560 2.238706 -0.000373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484280 0.000000 3 C 2.381217 2.620105 0.000000 4 C 1.323270 2.381216 1.484279 0.000000 5 H 1.071718 2.226781 3.386857 2.106559 0.000000 6 H 2.106559 3.386867 2.226764 1.071719 2.485518 7 C 2.601732 1.791863 2.679261 2.961955 3.319322 8 H 3.501121 2.348156 3.486474 3.951268 4.190177 9 C 2.961787 2.679315 1.791839 2.601627 3.844540 10 H 3.951238 3.486782 2.348120 3.501015 4.884409 11 H 3.314189 3.697507 1.078479 2.160217 4.237580 12 H 2.160221 1.078479 3.697504 3.314192 2.468057 13 C 2.912493 2.539626 1.539088 2.534036 3.964845 14 H 3.853898 3.264919 2.141536 3.432920 4.921265 15 H 3.387505 3.274942 2.165514 2.902827 4.353236 16 C 2.533923 1.539070 2.539691 2.912347 3.442004 17 H 3.432931 2.141566 3.265387 3.854049 4.296078 18 H 2.902302 2.165469 3.274589 3.386767 3.635960 19 C 3.336852 3.566267 2.585879 2.844109 3.933613 20 C 2.844274 2.585632 3.566596 3.337430 3.123087 21 O 3.099934 3.383558 3.384002 3.100281 3.362608 22 O 3.431062 3.130153 4.640219 4.207005 3.389525 23 O 4.206215 4.639839 3.130377 3.430639 4.755011 6 7 8 9 10 6 H 0.000000 7 C 3.844786 0.000000 8 H 4.884542 1.077074 0.000000 9 C 3.319171 1.514388 2.235976 0.000000 10 H 4.189918 2.235964 2.535327 1.077079 0.000000 11 H 2.468033 3.565837 4.341948 2.342122 2.598019 12 H 4.237596 2.342098 2.598170 3.565837 4.342242 13 C 3.442130 3.029166 3.462028 2.611172 2.835494 14 H 4.296154 3.287680 3.477993 2.701868 2.494706 15 H 3.636491 4.056145 4.512476 3.600682 3.811291 16 C 3.964668 2.611252 2.835388 3.029630 3.462934 17 H 4.921406 2.702379 2.494994 3.288865 3.479792 18 H 4.352367 3.600776 3.811443 4.056376 4.513263 19 C 3.122932 2.397784 3.252438 1.504112 2.177133 20 C 3.934443 1.504080 2.177128 2.397828 3.252322 21 O 3.363217 2.342397 3.211161 2.342457 3.211099 22 O 4.756168 2.438202 2.801618 3.567293 4.381814 23 O 3.388950 3.567253 4.381966 2.438226 2.801681 11 12 13 14 15 11 H 0.000000 12 H 4.774017 0.000000 13 C 2.200349 3.503922 0.000000 14 H 2.508695 4.166544 1.082917 0.000000 15 H 2.534458 4.173918 1.082959 1.746416 0.000000 16 C 3.503961 2.200354 1.557610 2.187277 2.181822 17 H 4.167045 2.508526 2.187280 2.318603 2.896426 18 H 4.173476 2.534675 2.181825 2.896779 2.303243 19 C 2.819175 4.351657 3.860454 4.079588 4.712302 20 C 4.352178 2.818586 4.299828 4.688107 5.244941 21 O 3.886905 3.886108 4.539638 4.934988 5.403643 22 O 5.480812 2.942587 5.248387 5.686672 6.156870 23 O 2.943266 5.480227 4.535859 4.686600 5.253053 16 17 18 19 20 16 C 0.000000 17 H 1.082915 0.000000 18 H 1.082960 1.746433 0.000000 19 C 4.300023 4.689018 5.244752 0.000000 20 C 3.860339 4.079723 4.712082 2.302693 0.000000 21 O 4.539584 4.935404 5.403251 1.390492 1.390487 22 O 4.535583 4.686322 5.252751 3.424643 1.190810 23 O 5.248629 5.687733 6.156629 1.190807 3.424634 21 22 23 21 O 0.000000 22 O 2.265032 0.000000 23 O 2.265022 4.477420 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633591 0.9205037 0.6831806 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.6048390987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000244 0.000000 0.000213 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.683146565 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-08 1.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.29D-11 1.32D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.02D-13 9.48D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 464 with 72 vectors. 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 -0.002740573 0.002427182 -0.000125267 2 6 -0.034490299 0.011667372 -0.035934316 3 6 -0.034511531 -0.011672635 -0.035924055 4 6 -0.002744673 -0.002426364 -0.000122802 5 1 0.004468352 -0.000670418 0.001318123 6 1 0.004467688 0.000668682 0.001317724 7 6 0.036132349 -0.012239174 0.034653042 8 1 -0.000524179 0.001587680 0.000883112 9 6 0.036139244 0.012234433 0.034639080 10 1 -0.000525374 -0.001590538 0.000882229 11 1 -0.001262907 -0.000861614 -0.001753052 12 1 -0.001260850 0.000861087 -0.001753202 13 6 -0.001051817 -0.000356384 -0.000044492 14 1 0.001796291 -0.000157429 -0.000042235 15 1 -0.001593173 0.000593802 0.001957779 16 6 -0.001057663 0.000360584 -0.000049293 17 1 0.001794040 0.000157531 -0.000041753 18 1 -0.001594383 -0.000592051 0.001955874 19 6 0.004705797 0.000292195 0.006374119 20 6 0.004695196 -0.000288302 0.006369916 21 8 -0.004933602 0.000002168 -0.011245010 22 8 -0.002954848 0.001688220 -0.001657818 23 8 -0.002953085 -0.001686026 -0.001657703 ------------------------------------------------------------------- Cartesian Forces: Max 0.036139244 RMS 0.012604998 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 = 0.000006141 at pt 29 Maximum DWI gradient std dev = 0.002224385 at pt 71 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.03192 # 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 0.882759 -0.660354 1.444213 2 6 0 1.173710 -1.305527 0.130704 3 6 0 1.174118 1.305585 0.130023 4 6 0 0.883072 0.661191 1.443891 5 1 0 0.536739 -1.245502 2.272730 6 1 0 0.537332 1.246906 2.272125 7 6 0 -0.100527 -0.761639 -0.942575 8 1 0 0.021749 -1.260634 -1.890159 9 6 0 -0.100519 0.761607 -0.942695 10 1 0 0.021480 1.260426 -1.890413 11 1 0 1.129854 2.383154 0.160114 12 1 0 1.128991 -2.383062 0.161324 13 6 0 2.461841 0.778281 -0.534823 14 1 0 2.499503 1.157791 -1.548635 15 1 0 3.333045 1.154207 -0.013295 16 6 0 2.461799 -0.779052 -0.534043 17 1 0 2.499987 -1.159588 -1.547449 18 1 0 3.332681 -1.154505 -0.011635 19 6 0 -1.365332 1.151427 -0.220650 20 6 0 -1.365402 -1.151438 -0.220697 21 8 0 -1.929361 -0.000003 0.315215 22 8 0 -1.799549 -2.238174 -0.001022 23 8 0 -1.799428 2.238166 -0.000904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492047 0.000000 3 C 2.382625 2.611112 0.000000 4 C 1.321545 2.382626 1.492045 0.000000 5 H 1.071713 2.235533 3.391974 2.107700 0.000000 6 H 2.107699 3.391986 2.235518 1.071713 2.492408 7 C 2.583382 1.752547 2.654920 2.947393 3.313369 8 H 3.495670 2.326568 3.463318 3.943498 4.194650 9 C 2.947225 2.654974 1.752523 2.583278 3.843636 10 H 3.943467 3.463620 2.326538 3.495570 4.886402 11 H 3.312538 3.689058 1.078898 2.161976 4.240528 12 H 2.161980 1.078897 3.689056 3.312541 2.470392 13 C 2.912001 2.538594 1.542174 2.534074 3.960312 14 H 3.857026 3.262796 2.143917 3.437248 4.922508 15 H 3.379477 3.276241 2.168968 2.892892 4.336340 16 C 2.533960 1.542154 2.538665 2.911855 3.435317 17 H 3.437252 2.143947 3.263268 3.857171 4.295985 18 H 2.892368 2.168922 3.275897 3.378741 3.611633 19 C 3.332901 3.550606 2.568178 2.840131 3.947161 20 C 2.840302 2.567940 3.550933 3.333482 3.137540 21 O 3.101407 3.371571 3.372008 3.101752 3.385968 22 O 3.431180 3.118887 4.627968 4.206012 3.407871 23 O 4.205224 4.627594 3.119106 3.430756 4.771062 6 7 8 9 10 6 H 0.000000 7 C 3.843879 0.000000 8 H 4.886531 1.077898 0.000000 9 C 3.313221 1.523246 2.236537 0.000000 10 H 4.194402 2.236522 2.521060 1.077903 0.000000 11 H 2.470371 3.552391 4.325356 2.315042 2.587214 12 H 4.240543 2.315020 2.587356 3.552393 4.325646 13 C 3.435448 3.017175 3.456611 2.594673 2.832923 14 H 4.296075 3.288112 3.479179 2.698934 2.503587 15 H 3.612167 4.040228 4.507634 3.578727 3.808060 16 C 3.960133 2.594748 2.832811 3.017632 3.457510 17 H 4.922639 2.699428 2.503862 3.289279 3.480962 18 H 4.335471 3.578814 3.808200 4.040448 4.508410 19 C 3.137382 2.404314 3.244887 1.507667 2.173301 20 C 3.947987 1.507633 2.173296 2.404360 3.244762 21 O 3.386569 2.346648 3.203076 2.346710 3.203008 22 O 4.772210 2.439949 2.800277 3.573812 4.373345 23 O 3.407301 3.573771 4.373508 2.439977 2.800343 11 12 13 14 15 11 H 0.000000 12 H 4.766216 0.000000 13 C 2.198350 3.500742 0.000000 14 H 2.509437 4.164121 1.083172 0.000000 15 H 2.528721 4.171405 1.082732 1.747018 0.000000 16 C 3.500783 2.198354 1.557333 2.186819 2.183516 17 H 4.164620 2.509268 2.186825 2.317379 2.898493 18 H 4.170968 2.528936 2.183518 2.898839 2.308713 19 C 2.808573 4.342829 3.858134 4.086629 4.702951 20 C 4.343346 2.807994 4.297706 4.693980 5.237787 21 O 3.881017 3.880228 4.539928 4.942597 5.397503 22 O 5.473942 2.936613 5.248180 5.692937 6.152392 23 O 2.937284 5.473363 4.535939 4.695049 5.245703 16 17 18 19 20 16 C 0.000000 17 H 1.083170 0.000000 18 H 1.082733 1.747034 0.000000 19 C 4.297894 4.694878 5.237588 0.000000 20 C 3.858021 4.086755 4.702733 2.302865 0.000000 21 O 4.539873 4.943004 5.397110 1.389630 1.389623 22 O 4.535663 4.694763 5.245401 3.424350 1.190687 23 O 5.248419 5.693988 6.152144 1.190684 3.424340 21 22 23 21 O 0.000000 22 O 2.264125 0.000000 23 O 2.264115 4.476340 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2667159 0.9232801 0.6842317 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5878338054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000285 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.691464974 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.43D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 1.55D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-06 1.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-08 1.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.67D-11 1.25D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-13 8.28D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 465 with 72 vectors. 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 -0.002322795 0.001637680 -0.001437270 2 6 -0.031350828 0.010526295 -0.032343099 3 6 -0.031370032 -0.010530898 -0.032333450 4 6 -0.002326888 -0.001637733 -0.001435401 5 1 0.004409069 -0.000645149 0.001073375 6 1 0.004408444 0.000643365 0.001073018 7 6 0.032719781 -0.009761743 0.032410689 8 1 -0.000084011 0.001476440 0.001090689 9 6 0.032724844 0.009755521 0.032397205 10 1 -0.000084937 -0.001479117 0.001089849 11 1 -0.001341796 -0.000804724 -0.001762331 12 1 -0.001339700 0.000804246 -0.001762477 13 6 -0.001795207 -0.000297411 -0.000022884 14 1 0.001740449 -0.000106855 0.000003463 15 1 -0.001648432 0.000535721 0.001936242 16 6 -0.001800871 0.000302594 -0.000027891 17 1 0.001738233 0.000107168 0.000003906 18 1 -0.001649567 -0.000533919 0.001934245 19 6 0.005230890 0.000136054 0.006824853 20 6 0.005220720 -0.000132267 0.006821127 21 8 -0.005487805 0.000002297 -0.011809628 22 8 -0.002795991 0.001879700 -0.001862266 23 8 -0.002793569 -0.001877266 -0.001861966 ------------------------------------------------------------------- Cartesian Forces: Max 0.032724844 RMS 0.011525350 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 = 0.000006086 at pt 29 Maximum DWI gradient std dev = 0.002285900 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 3.30753 # 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 0.881866 -0.659716 1.443272 2 6 0 1.160601 -1.301144 0.117239 3 6 0 1.161001 1.301201 0.116562 4 6 0 0.882177 0.660553 1.442950 5 1 0 0.559470 -1.249128 2.278264 6 1 0 0.560060 1.250522 2.277657 7 6 0 -0.086879 -0.765409 -0.928759 8 1 0 0.022265 -1.253372 -1.884451 9 6 0 -0.086869 0.765374 -0.928885 10 1 0 0.021991 1.253151 -1.884710 11 1 0 1.122687 2.379227 0.150934 12 1 0 1.121835 -2.379137 0.152143 13 6 0 2.460881 0.778159 -0.534814 14 1 0 2.508439 1.157407 -1.548574 15 1 0 3.324452 1.156856 -0.003148 16 6 0 2.460836 -0.778928 -0.534037 17 1 0 2.508912 -1.159202 -1.547385 18 1 0 3.324082 -1.157145 -0.001499 19 6 0 -1.362927 1.151455 -0.217560 20 6 0 -1.363002 -1.151464 -0.217609 21 8 0 -1.931274 -0.000002 0.311207 22 8 0 -1.800440 -2.237520 -0.001669 23 8 0 -1.800317 2.237513 -0.001552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499162 0.000000 3 C 2.383961 2.602345 0.000000 4 C 1.320269 2.383965 1.499159 0.000000 5 H 1.071708 2.243679 3.396906 2.109210 0.000000 6 H 2.109210 3.396919 2.243665 1.071708 2.499650 7 C 2.564404 1.713865 2.630737 2.932139 3.307076 8 H 3.487847 2.303227 3.438985 3.933720 4.197237 9 C 2.931972 2.630790 1.713841 2.564301 3.842106 10 H 3.933689 3.439281 2.303202 3.487752 4.886781 11 H 3.311088 3.680721 1.079254 2.163560 4.243548 12 H 2.163563 1.079254 3.680718 3.311092 2.472563 13 C 2.910944 2.537598 1.545170 2.533316 3.954575 14 H 3.859898 3.261299 2.146845 3.441047 4.922863 15 H 3.370207 3.276967 2.171563 2.881359 4.317259 16 C 2.533200 1.545147 2.537673 2.910798 3.427144 17 H 3.441045 2.146873 3.261773 3.860036 4.294648 18 H 2.880836 2.171516 3.276632 3.369475 3.584530 19 C 3.328333 3.534902 2.550348 2.835273 3.960751 20 C 2.835449 2.550117 3.535226 3.328917 3.151954 21 O 3.103313 3.360102 3.360533 3.103656 3.410782 22 O 3.431047 3.107846 4.615913 4.205019 3.426980 23 O 4.204232 4.615544 3.108060 3.430622 4.787779 6 7 8 9 10 6 H 0.000000 7 C 3.842344 0.000000 8 H 4.886906 1.078595 0.000000 9 C 3.306932 1.530782 2.236147 0.000000 10 H 4.197002 2.236130 2.506523 1.078600 0.000000 11 H 2.472544 3.538010 4.306912 2.287697 2.573601 12 H 4.243563 2.287675 2.573735 3.538013 4.307196 13 C 3.427279 3.004808 3.448983 2.578078 2.827723 14 H 4.294752 3.288931 3.479330 2.696911 2.510892 15 H 3.585068 4.023560 4.500327 3.556313 3.802078 16 C 3.954395 2.578146 2.827604 3.005258 3.449874 17 H 4.922981 2.697388 2.511154 3.290078 3.481093 18 H 4.316390 3.556392 3.802205 4.023768 4.501090 19 C 3.151794 2.410077 3.237356 1.511081 2.169730 20 C 3.961572 1.511047 2.169726 2.410123 3.237221 21 O 3.411375 2.350565 3.195022 2.350629 3.194947 22 O 4.788917 2.441905 2.799226 3.579584 4.364846 23 O 3.426416 3.579543 4.365020 2.441935 2.799296 11 12 13 14 15 11 H 0.000000 12 H 4.758364 0.000000 13 C 2.196459 3.497638 0.000000 14 H 2.510275 4.162001 1.083420 0.000000 15 H 2.523034 4.168800 1.082514 1.747632 0.000000 16 C 3.497680 2.196460 1.557087 2.186537 2.185163 17 H 4.162497 2.510104 2.186544 2.316609 2.900672 18 H 4.168369 2.523245 2.185164 2.901011 2.314002 19 C 2.796692 4.333106 3.855062 4.093789 4.692284 20 C 4.333618 2.796124 4.294897 4.700043 5.229394 21 O 3.874673 3.873894 4.540078 4.950700 5.390714 22 O 5.466471 2.929745 5.247610 5.699551 6.147057 23 O 2.930408 5.465899 4.535625 4.703753 5.237470 16 17 18 19 20 16 C 0.000000 17 H 1.083418 0.000000 18 H 1.082515 1.747648 0.000000 19 C 4.295079 4.700926 5.229185 0.000000 20 C 3.854951 4.093907 4.692067 2.302919 0.000000 21 O 4.540021 4.951097 5.390318 1.388693 1.388684 22 O 4.535348 4.703458 5.237169 3.423913 1.190588 23 O 5.247846 5.700590 6.146802 1.190585 3.423900 21 22 23 21 O 0.000000 22 O 2.263072 0.000000 23 O 2.263061 4.475033 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2703680 0.9262059 0.6853262 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.6741870485 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000000 0.000249 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.698976352 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-06 1.64D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-08 1.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-10 1.22D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.57D-13 7.10D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.45D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.001757214 0.001001656 -0.002567472 2 6 -0.027204711 0.008987362 -0.027852771 3 6 -0.027221497 -0.008991297 -0.027844252 4 6 -0.001761294 -0.001002603 -0.002566159 5 1 0.004230113 -0.000578579 0.000804639 6 1 0.004229510 0.000576794 0.000804332 7 6 0.028274172 -0.007143408 0.029220348 8 1 0.000249793 0.001337962 0.001194776 9 6 0.028277429 0.007135785 0.029207797 10 1 0.000249092 -0.001340443 0.001193971 11 1 -0.001351880 -0.000707863 -0.001691919 12 1 -0.001349787 0.000707444 -0.001692035 13 6 -0.002462340 -0.000214708 0.000052761 14 1 0.001626692 -0.000050324 0.000057396 15 1 -0.001643402 0.000446768 0.001852956 16 6 -0.002467789 0.000220939 0.000047515 17 1 0.001624537 0.000050889 0.000057754 18 1 -0.001644417 -0.000444986 0.001850868 19 6 0.005543111 -0.000008291 0.007025667 20 6 0.005533696 0.000011827 0.007022567 21 8 -0.005920710 0.000002434 -0.012163971 22 8 -0.002528132 0.002020168 -0.002007616 23 8 -0.002524973 -0.002017525 -0.002007152 ------------------------------------------------------------------- Cartesian Forces: Max 0.029220348 RMS 0.010129600 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 = 0.000006163 at pt 19 Maximum DWI gradient std dev = 0.002561904 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 = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 3.58312 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881173 -0.659266 1.441657 2 6 0 1.147819 -1.296968 0.104193 3 6 0 1.148211 1.297022 0.103520 4 6 0 0.881481 0.660102 1.441336 5 1 0 0.584227 -1.252854 2.283095 6 1 0 0.584814 1.254238 2.282486 7 6 0 -0.073633 -0.768416 -0.914678 8 1 0 0.024481 -1.245860 -1.877490 9 6 0 -0.073622 0.768377 -0.914810 10 1 0 0.024203 1.245624 -1.877755 11 1 0 1.114593 2.375385 0.141029 12 1 0 1.113753 -2.375298 0.142238 13 6 0 2.459459 0.778065 -0.534748 14 1 0 2.517884 1.157327 -1.548184 15 1 0 3.314804 1.159291 0.007879 16 6 0 2.459411 -0.778830 -0.533973 17 1 0 2.518344 -1.159118 -1.546993 18 1 0 3.314428 -1.159568 0.009516 19 6 0 -1.360061 1.151414 -0.213963 20 6 0 -1.360140 -1.151421 -0.214012 21 8 0 -1.933630 -0.000001 0.306486 22 8 0 -1.801344 -2.236724 -0.002459 23 8 0 -1.801220 2.236718 -0.002341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505514 0.000000 3 C 2.385159 2.593990 0.000000 4 C 1.319368 2.385165 1.505511 0.000000 5 H 1.071700 2.251043 3.401543 2.110999 0.000000 6 H 2.110999 3.401556 2.251030 1.071700 2.507092 7 C 2.544776 1.676130 2.606850 2.916112 3.300487 8 H 3.477751 2.278502 3.413711 3.921957 4.198075 9 C 2.915945 2.606902 1.676108 2.544675 3.839888 10 H 3.921925 3.414001 2.278483 3.477661 4.885559 11 H 3.309868 3.672688 1.079538 2.165026 4.246628 12 H 2.165029 1.079539 3.672686 3.309873 2.474580 13 C 2.909138 2.536613 1.547926 2.531568 3.947323 14 H 3.862381 3.260520 2.150266 3.444166 4.922062 15 H 3.359379 3.276936 2.173073 2.867935 4.295474 16 C 2.531452 1.547901 2.536692 2.908992 3.417146 17 H 3.444156 2.150293 3.260994 3.862511 4.291756 18 H 2.867414 2.173025 3.276610 3.358652 3.554133 19 C 3.323066 3.519270 2.532474 2.829472 3.974425 20 C 2.829654 2.532251 3.519591 3.323651 3.166449 21 O 3.105859 3.349384 3.349807 3.106199 3.437475 22 O 3.430706 3.097108 4.604179 4.204009 3.447130 23 O 4.203224 4.603816 3.097318 3.430278 4.805278 6 7 8 9 10 6 H 0.000000 7 C 3.840122 0.000000 8 H 4.885679 1.079160 0.000000 9 C 3.300349 1.536793 2.234620 0.000000 10 H 4.197852 2.234602 2.491484 1.079165 0.000000 11 H 2.474565 3.522766 4.286745 2.260338 2.557498 12 H 4.246642 2.260316 2.557625 3.522769 4.287023 13 C 3.417285 2.992073 3.439236 2.561453 2.820062 14 H 4.291874 3.290255 3.478622 2.695988 2.516914 15 H 3.554672 4.006079 4.490612 3.533497 3.793564 16 C 3.947141 2.561515 2.819937 2.992515 3.440117 17 H 4.922167 2.696445 2.517162 3.291379 3.480362 18 H 4.294606 3.533566 3.793678 4.006274 4.491361 19 C 3.166286 2.414880 3.229737 1.514209 2.166395 20 C 3.975241 1.514175 2.166391 2.414926 3.229592 21 O 3.438060 2.353995 3.186866 2.354060 3.186785 22 O 4.806406 2.443984 2.798426 3.584416 4.356157 23 O 3.446572 3.584376 4.356342 2.444017 2.798502 11 12 13 14 15 11 H 0.000000 12 H 4.750683 0.000000 13 C 2.194714 3.494700 0.000000 14 H 2.511241 4.160354 1.083654 0.000000 15 H 2.517448 4.166053 1.082309 1.748261 0.000000 16 C 3.494744 2.194713 1.556895 2.186492 2.186690 17 H 4.160847 2.511069 2.186501 2.316446 2.902929 18 H 4.165629 2.517654 2.186691 2.903259 2.318860 19 C 2.783529 4.322538 3.851106 4.101053 4.680132 20 C 4.323045 2.782972 4.291284 4.706315 5.219552 21 O 3.868010 3.867241 4.540076 4.959353 5.383232 22 O 5.458464 2.921974 5.246591 5.706538 6.140684 23 O 2.922627 5.457899 4.534811 4.712682 5.228256 16 17 18 19 20 16 C 0.000000 17 H 1.083652 0.000000 18 H 1.082310 1.748277 0.000000 19 C 4.291458 4.707181 5.219332 0.000000 20 C 3.850996 4.101162 4.679916 2.302835 0.000000 21 O 4.540018 4.959739 5.382834 1.387662 1.387652 22 O 4.534534 4.712380 5.227957 3.423294 1.190503 23 O 5.246822 5.707564 6.140420 1.190500 3.423280 21 22 23 21 O 0.000000 22 O 2.261830 0.000000 23 O 2.261818 4.473442 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743608 0.9292934 0.6864657 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.8740396167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000000 0.000269 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.705469570 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-02 3.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-06 1.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-08 1.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-10 1.02D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.78D-13 7.09D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.51D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 468 with 72 vectors. 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 -0.001017336 0.000505630 -0.003412832 2 6 -0.022116455 0.007064130 -0.022541870 3 6 -0.022130548 -0.007067425 -0.022535069 4 6 -0.001021371 -0.000507443 -0.003412055 5 1 0.003915620 -0.000467495 0.000525832 6 1 0.003915022 0.000465770 0.000525585 7 6 0.022862952 -0.004514469 0.025054372 8 1 0.000440272 0.001177909 0.001183345 9 6 0.022864568 0.004505641 0.025043252 10 1 0.000439745 -0.001180186 0.001182585 11 1 -0.001276391 -0.000572018 -0.001530332 12 1 -0.001274352 0.000571662 -0.001530389 13 6 -0.002974206 -0.000112269 0.000192510 14 1 0.001449951 0.000007349 0.000116304 15 1 -0.001562123 0.000328506 0.001697644 16 6 -0.002979376 0.000119570 0.000186988 17 1 0.001447891 -0.000006500 0.000116518 18 1 -0.001562964 -0.000326832 0.001695476 19 6 0.005542067 -0.000144866 0.006911974 20 6 0.005533728 0.000147984 0.006909639 21 8 -0.006221189 0.000002552 -0.012246272 22 8 -0.002139751 0.002085238 -0.002066898 23 8 -0.002135754 -0.002082439 -0.002066307 ------------------------------------------------------------------- Cartesian Forces: Max 0.025054372 RMS 0.008437933 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 = 0.000006287 at pt 19 Maximum DWI gradient std dev = 0.003181712 at pt 72 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 = 0.27556 NET REACTION COORDINATE UP TO THIS POINT = 3.85868 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880861 -0.658977 1.439241 2 6 0 1.135580 -1.293158 0.091736 3 6 0 1.135964 1.293211 0.091066 4 6 0 0.881167 0.659811 1.438920 5 1 0 0.611676 -1.256557 2.287151 6 1 0 0.612259 1.257928 2.286539 7 6 0 -0.061038 -0.770499 -0.900309 8 1 0 0.028005 -1.237883 -1.869403 9 6 0 -0.061027 0.770454 -0.900448 10 1 0 0.027724 1.237631 -1.869674 11 1 0 1.105587 2.371807 0.130454 12 1 0 1.104763 -2.371722 0.131663 13 6 0 2.457457 0.778015 -0.534553 14 1 0 2.527907 1.157665 -1.547305 15 1 0 3.303958 1.161306 0.019988 16 6 0 2.457407 -0.778776 -0.533782 17 1 0 2.528352 -1.159448 -1.546114 18 1 0 3.303575 -1.161572 0.021608 19 6 0 -1.356666 1.151275 -0.209734 20 6 0 -1.356750 -1.151280 -0.209785 21 8 0 -1.936646 0.000000 0.300720 22 8 0 -1.802240 -2.235741 -0.003429 23 8 0 -1.802114 2.235737 -0.003311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510906 0.000000 3 C 2.386145 2.586369 0.000000 4 C 1.318788 2.386152 1.510903 0.000000 5 H 1.071688 2.257357 3.405727 2.112957 0.000000 6 H 2.112957 3.405741 2.257347 1.071687 2.514485 7 C 2.524501 1.639884 2.583513 2.899230 3.293736 8 H 3.465490 2.252963 3.387838 3.908213 4.197375 9 C 2.899063 2.583562 1.639866 2.524404 3.836937 10 H 3.908181 3.388121 2.252950 3.465405 4.882741 11 H 3.308938 3.665292 1.079742 2.166420 4.249742 12 H 2.166423 1.079742 3.665290 3.308944 2.476460 13 C 2.906280 2.535618 1.550216 2.528489 3.938071 14 H 3.864247 3.260608 2.154099 3.446325 4.919701 15 H 3.346506 3.275883 2.173166 2.852154 4.270184 16 C 2.528372 1.550190 2.535700 2.906134 3.404799 17 H 3.446308 2.154122 3.261079 3.864369 4.286839 18 H 2.851636 2.173117 3.275564 3.345784 3.519663 19 C 3.317026 3.503916 2.514723 2.822675 3.988291 20 C 2.822863 2.514509 3.504236 3.317613 3.181270 21 O 3.109473 3.339835 3.340251 3.109810 3.466812 22 O 3.430235 3.086795 4.592981 4.203007 3.468797 23 O 4.202223 4.592622 3.086999 3.429806 4.823766 6 7 8 9 10 6 H 0.000000 7 C 3.837167 0.000000 8 H 4.882856 1.079592 0.000000 9 C 3.293605 1.540953 2.231641 0.000000 10 H 4.197165 2.231621 2.475515 1.079597 0.000000 11 H 2.476449 3.506790 4.265029 2.233401 2.539420 12 H 4.249755 2.233377 2.539540 3.506792 4.265301 13 C 3.404943 2.979009 3.427523 2.544936 2.810231 14 H 4.286972 3.292273 3.477342 2.696468 2.522149 15 H 3.520204 3.987734 4.478591 3.510426 3.782903 16 C 3.937886 2.544991 2.810099 2.979441 3.428391 17 H 4.919792 2.696903 2.522381 3.293370 3.479054 18 H 4.269319 3.510484 3.783003 3.987914 4.479322 19 C 3.181104 2.418422 3.221784 1.516836 2.163190 20 C 3.989100 1.516802 2.163187 2.418466 3.221629 21 O 3.467387 2.356702 3.178308 2.356767 3.178221 22 O 4.824882 2.446040 2.797745 3.587990 4.346947 23 O 3.468245 3.587953 4.347145 2.446077 2.797826 11 12 13 14 15 11 H 0.000000 12 H 4.743529 0.000000 13 C 2.193161 3.492058 0.000000 14 H 2.512372 4.159428 1.083865 0.000000 15 H 2.512040 4.163078 1.082123 1.748907 0.000000 16 C 3.492105 2.193157 1.556792 2.186779 2.187974 17 H 4.159915 2.512200 2.186789 2.317113 2.905192 18 H 4.162663 2.512241 2.187974 2.905513 2.322879 19 C 2.769137 4.311229 3.846085 4.108412 4.666293 20 C 4.311730 2.768594 4.286705 4.712828 5.207980 21 O 3.861300 3.860545 4.539948 4.968664 5.375069 22 O 5.450035 2.913315 5.244983 5.713925 6.133004 23 O 2.913955 5.449480 4.533334 4.721784 5.217942 16 17 18 19 20 16 C 0.000000 17 H 1.083864 0.000000 18 H 1.082123 1.748922 0.000000 19 C 4.286871 4.713674 5.207748 0.000000 20 C 3.845976 4.108511 4.666078 2.302556 0.000000 21 O 4.539888 4.969036 5.374669 1.386497 1.386485 22 O 4.533058 4.721474 5.217645 3.422423 1.190420 23 O 5.245208 5.714933 6.132731 1.190416 3.422407 21 22 23 21 O 0.000000 22 O 2.260334 0.000000 23 O 2.260322 4.471478 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787614 0.9325488 0.6876442 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.1982292061 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000422 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.710746855 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.94D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 1.47D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-06 1.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-08 1.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-10 1.06D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.83D-13 7.47D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.49D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 468 with 72 vectors. 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 -0.000071394 0.000133519 -0.003838690 2 6 -0.016227728 0.004806813 -0.016553566 3 6 -0.016239009 -0.004809538 -0.016549111 4 6 -0.000075323 -0.000136098 -0.003838463 5 1 0.003441757 -0.000308730 0.000251954 6 1 0.003441143 0.000307149 0.000251775 7 6 0.016623207 -0.002058407 0.019918052 8 1 0.000460939 0.000994339 0.001051228 9 6 0.016623519 0.002048729 0.019908880 10 1 0.000460538 -0.000996395 0.001050545 11 1 -0.001099785 -0.000401739 -0.001267667 12 1 -0.001097855 0.000401444 -0.001267635 13 6 -0.003221938 0.000003190 0.000399788 14 1 0.001204193 0.000058440 0.000174541 15 1 -0.001384339 0.000186008 0.001456159 16 6 -0.003226693 0.000005133 0.000393952 17 1 0.001202269 -0.000057291 0.000174542 18 1 -0.001384934 -0.000184545 0.001453939 19 6 0.005097851 -0.000277801 0.006391137 20 6 0.005090894 0.000280298 0.006389694 21 8 -0.006383945 0.000002612 -0.011954871 22 8 -0.001619170 0.002033742 -0.001998421 23 8 -0.001614196 -0.002030870 -0.001997763 ------------------------------------------------------------------- Cartesian Forces: Max 0.019918052 RMS 0.006494759 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 = 0.000006269 at pt 28 Maximum DWI gradient std dev = 0.004456081 at pt 72 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 = 0.27548 NET REACTION COORDINATE UP TO THIS POINT = 4.13416 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881372 -0.658832 1.435820 2 6 0 1.124301 -1.290036 0.080206 3 6 0 1.124677 1.290086 0.079539 4 6 0 0.881674 0.659664 1.435500 5 1 0 0.642916 -1.259969 2.290368 6 1 0 0.643492 1.261326 2.289754 7 6 0 -0.049597 -0.771403 -0.885663 8 1 0 0.032046 -1.229121 -1.860345 9 6 0 -0.049586 0.771349 -0.885808 10 1 0 0.031762 1.228849 -1.860622 11 1 0 1.095803 2.368821 0.119405 12 1 0 1.094997 -2.368739 0.120615 13 6 0 2.454701 0.778044 -0.534080 14 1 0 2.538568 1.158588 -1.545664 15 1 0 3.291806 1.162526 0.033434 16 6 0 2.454647 -0.778797 -0.533314 17 1 0 2.538994 -1.160358 -1.544473 18 1 0 3.291419 -1.162778 0.035031 19 6 0 -1.352710 1.150970 -0.204694 20 6 0 -1.352799 -1.150973 -0.204745 21 8 0 -1.940804 0.000002 0.293270 22 8 0 -1.803073 -2.234506 -0.004636 23 8 0 -1.802944 2.234504 -0.004517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514966 0.000000 3 C 2.386835 2.580122 0.000000 4 C 1.318496 2.386843 1.514963 0.000000 5 H 1.071671 2.262179 3.409199 2.114899 0.000000 6 H 2.114899 3.409212 2.262171 1.071671 2.521295 7 C 2.503729 1.606213 2.561303 2.881495 3.287163 8 H 3.451273 2.227660 3.362052 3.892553 4.195537 9 C 2.881329 2.561348 1.606199 2.503635 3.833263 10 H 3.892520 3.362326 2.227653 3.451195 4.878365 11 H 3.308415 3.659178 1.079857 2.167757 4.252799 12 H 2.167760 1.079857 3.659176 3.308422 2.478221 13 C 2.901808 2.534614 1.551671 2.523425 3.926012 14 H 3.865044 3.261804 2.158163 3.446964 4.915085 15 H 3.330800 3.273427 2.171370 2.833266 4.240148 16 C 2.523307 1.551642 2.534697 2.901662 3.389260 17 H 3.446939 2.158183 3.262267 3.865156 4.279141 18 H 2.832755 2.171321 3.273117 3.330087 3.480023 19 C 3.310255 3.489307 2.497516 2.814976 4.002559 20 C 2.815169 2.497311 3.489624 3.310843 3.196928 21 O 3.115150 3.332336 3.332742 3.115482 3.500219 22 O 3.429855 3.077132 4.582745 4.202152 3.492796 23 O 4.201371 4.582393 3.077328 3.429423 4.843559 6 7 8 9 10 6 H 0.000000 7 C 3.833488 0.000000 8 H 4.878475 1.079897 0.000000 9 C 3.287040 1.542752 2.226717 0.000000 10 H 4.195342 2.226696 2.457970 1.079901 0.000000 11 H 2.478213 3.490431 4.242190 2.207778 2.520363 12 H 4.252810 2.207753 2.520475 3.490431 4.242453 13 C 3.389407 2.965790 3.414227 2.528876 2.798853 14 H 4.279287 3.295310 3.476036 2.698871 2.527492 15 H 3.480562 3.968602 4.464573 3.487539 3.770907 16 C 3.925825 2.528922 2.798713 2.966208 3.415079 17 H 4.915158 2.699282 2.527704 3.296374 3.477711 18 H 4.239289 3.487584 3.770989 3.968766 4.465282 19 C 3.196759 2.420194 3.213030 1.518605 2.159844 20 C 4.003360 1.518570 2.159841 2.420234 3.212863 21 O 3.500782 2.358306 3.168743 2.358369 3.168648 22 O 4.844662 2.447766 2.796805 3.589756 4.336604 23 O 3.492249 3.589723 4.336817 2.447806 2.796893 11 12 13 14 15 11 H 0.000000 12 H 4.737560 0.000000 13 C 2.191853 3.489938 0.000000 14 H 2.513701 4.159618 1.084043 0.000000 15 H 2.506985 4.159736 1.081963 1.749553 0.000000 16 C 3.489986 2.191846 1.556842 2.187546 2.188784 17 H 4.160096 2.513530 2.187556 2.318946 2.907285 18 H 4.159332 2.507177 2.188784 2.907597 2.325304 19 C 2.753800 4.299470 3.839785 4.115860 4.650631 20 C 4.299962 2.753274 4.280961 4.719626 5.194359 21 O 3.855193 3.854455 4.539859 4.978832 5.366487 22 O 5.441460 2.903880 5.242558 5.721687 6.123649 23 O 2.904501 5.440916 4.530922 4.730904 5.206444 16 17 18 19 20 16 C 0.000000 17 H 1.084041 0.000000 18 H 1.081963 1.749566 0.000000 19 C 4.281117 4.720445 5.194115 0.000000 20 C 3.839677 4.115946 4.650419 2.301943 0.000000 21 O 4.539797 4.979189 5.366088 1.385117 1.385103 22 O 4.530648 4.730586 5.206153 3.421154 1.190309 23 O 5.242775 5.722672 6.123366 1.190306 3.421136 21 22 23 21 O 0.000000 22 O 2.258482 0.000000 23 O 2.258469 4.469010 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836570 0.9359381 0.6888250 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6494681506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000479 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.714650247 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.70D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-06 1.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-08 1.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-10 1.09D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-13 7.99D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.43D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.001099495 -0.000126869 -0.003642905 2 6 -0.009901609 0.002374323 -0.010224805 3 6 -0.009910186 -0.002376591 -0.010223216 4 6 0.001095751 0.000123756 -0.003643294 5 1 0.002776201 -0.000103156 0.000001792 6 1 0.002775551 0.000101832 0.000001689 7 6 0.009917781 -0.000090084 0.013952575 8 1 0.000306594 0.000773426 0.000805476 9 6 0.009917337 0.000080153 0.013945774 10 1 0.000306298 -0.000775219 0.000804922 11 1 -0.000812399 -0.000210709 -0.000901312 12 1 -0.000810645 0.000210467 -0.000901160 13 6 -0.003041076 0.000117818 0.000650857 14 1 0.000885391 0.000088883 0.000220509 15 1 -0.001087132 0.000034889 0.001111188 16 6 -0.003045150 -0.000108675 0.000644672 17 1 0.000883658 -0.000087456 0.000220202 18 1 -0.001087379 -0.000033762 0.001108974 19 6 0.004034472 -0.000400381 0.005321468 20 6 0.004029154 0.000402011 0.005321032 21 8 -0.006407751 0.000002544 -0.011114650 22 8 -0.000965249 0.001788984 -0.001730205 23 8 -0.000959106 -0.001786185 -0.001729584 ------------------------------------------------------------------- Cartesian Forces: Max 0.013952575 RMS 0.004418016 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 = 0.000005690 at pt 28 Maximum DWI gradient std dev = 0.007212095 at pt 73 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 = 0.27520 NET REACTION COORDINATE UP TO THIS POINT = 4.40936 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883948 -0.658826 1.431222 2 6 0 1.114933 -1.288307 0.070429 3 6 0 1.115298 1.288355 0.069763 4 6 0 0.884245 0.659654 1.430901 5 1 0 0.679469 -1.262404 2.292789 6 1 0 0.680037 1.263745 2.292172 7 6 0 -0.040487 -0.770819 -0.870978 8 1 0 0.034758 -1.219341 -1.850655 9 6 0 -0.040477 0.770752 -0.871131 10 1 0 0.034469 1.219044 -1.850941 11 1 0 1.085910 2.367133 0.108681 12 1 0 1.085130 -2.367055 0.109894 13 6 0 2.451030 0.778218 -0.533008 14 1 0 2.549667 1.160267 -1.542818 15 1 0 3.278715 1.162250 0.048228 16 6 0 2.450971 -0.778958 -0.532251 17 1 0 2.550067 -1.162012 -1.541633 18 1 0 3.278325 -1.162486 0.049790 19 6 0 -1.348467 1.150340 -0.198714 20 6 0 -1.348562 -1.150342 -0.198766 21 8 0 -1.947374 0.000004 0.282767 22 8 0 -1.803673 -2.232984 -0.006099 23 8 0 -1.803537 2.232985 -0.005980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517023 0.000000 3 C 2.387176 2.576663 0.000000 4 C 1.318480 2.387185 1.517019 0.000000 5 H 1.071641 2.264770 3.411475 2.116386 0.000000 6 H 2.116387 3.411487 2.264765 1.071641 2.526149 7 C 2.483394 1.577669 2.541856 2.863569 3.281679 8 H 3.435989 2.205017 3.338280 3.875675 4.193523 9 C 2.863404 2.541896 1.577659 2.483305 3.829156 10 H 3.875643 3.338544 2.205017 3.435917 4.872793 11 H 3.308524 3.655756 1.079880 2.168967 4.255474 12 H 2.168969 1.079880 3.655754 3.308531 2.479888 13 C 2.894658 2.533736 1.551693 2.515117 3.909948 14 H 3.863759 3.264436 2.161998 3.444887 4.907021 15 H 3.311178 3.269202 2.167196 2.810316 4.203936 16 C 2.514999 1.551663 2.533817 2.894512 3.369390 17 H 3.444854 2.162014 3.264882 3.863857 4.267553 18 H 2.809817 2.167146 3.268900 3.310481 3.434397 19 C 3.303551 3.476748 2.482190 2.807387 4.017642 20 C 2.807588 2.481997 3.477062 3.304138 3.214548 21 O 3.125603 3.329048 3.329442 3.125927 3.540363 22 O 3.430331 3.068637 4.574492 4.202050 3.520357 23 O 4.201273 4.574145 3.068820 3.429893 4.864915 6 7 8 9 10 6 H 0.000000 7 C 3.829376 0.000000 8 H 4.872896 1.080093 0.000000 9 C 3.281564 1.541571 2.219369 0.000000 10 H 4.193345 2.219347 2.438385 1.080098 0.000000 11 H 2.479885 3.474945 4.219800 2.185683 2.502750 12 H 4.255483 2.185656 2.502855 3.474943 4.220055 13 C 3.369539 2.953201 3.400707 2.514357 2.787659 14 H 4.267712 3.299903 3.475926 2.704021 2.534682 15 H 3.434925 3.949532 4.449831 3.466342 3.759681 16 C 3.909758 2.514392 2.787510 2.953600 3.401535 17 H 4.907073 2.704401 2.534869 3.300919 3.477547 18 H 4.203091 3.466372 3.759741 3.949677 4.450513 19 C 3.214374 2.419421 3.202750 1.518904 2.155710 20 C 4.018433 1.518870 2.155707 2.419455 3.202569 21 O 3.540909 2.358286 3.157078 2.358345 3.156972 22 O 4.866002 2.448421 2.794582 3.588812 4.324200 23 O 3.519810 3.588788 4.324431 2.448467 2.794678 11 12 13 14 15 11 H 0.000000 12 H 4.734188 0.000000 13 C 2.190884 3.488803 0.000000 14 H 2.515265 4.161529 1.084162 0.000000 15 H 2.502757 4.155913 1.081841 1.750127 0.000000 16 C 3.488850 2.190873 1.557176 2.188968 2.188699 17 H 4.161989 2.515097 2.188978 2.322279 2.908742 18 H 4.155522 2.502939 2.188699 2.909042 2.324737 19 C 2.738844 4.288321 3.832285 4.123368 4.633782 20 C 4.288800 2.738342 4.274104 4.726688 5.178878 21 O 3.851547 3.850835 4.540602 4.990225 5.358902 22 O 5.433594 2.894238 5.239033 5.729505 6.112384 23 O 2.894830 5.433064 4.527189 4.739512 5.194102 16 17 18 19 20 16 C 0.000000 17 H 1.084160 0.000000 18 H 1.081841 1.750139 0.000000 19 C 4.274245 4.727470 5.178622 0.000000 20 C 3.832179 4.123438 4.633574 2.300682 0.000000 21 O 4.540538 4.990561 5.358507 1.383397 1.383382 22 O 4.526923 4.739188 5.193823 3.419239 1.190109 23 O 5.239236 5.730453 6.112090 1.190107 3.419220 21 22 23 21 O 0.000000 22 O 2.256176 0.000000 23 O 2.256162 4.465968 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890367 0.9391942 0.6898313 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.1615477357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000547 0.000000 0.000386 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.717138297 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-04 1.54D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-06 1.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-08 1.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-10 1.06D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.61D-13 8.12D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. 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 0.002392434 -0.000272845 -0.002539332 2 6 -0.004077876 0.000230385 -0.004401956 3 6 -0.004084188 -0.000232268 -0.004403103 4 6 0.002388929 0.000269707 -0.002540416 5 1 0.001903970 0.000119941 -0.000190101 6 1 0.001903269 -0.000120851 -0.000190123 7 6 0.003749189 0.000856352 0.007750824 8 1 0.000039190 0.000491447 0.000487003 9 6 0.003748705 -0.000865560 0.007746363 10 1 0.000039023 -0.000492898 0.000486619 11 1 -0.000435771 -0.000037098 -0.000463915 12 1 -0.000434275 0.000036894 -0.000463652 13 6 -0.002202760 0.000197294 0.000816952 14 1 0.000510235 0.000074548 0.000226402 15 1 -0.000665648 -0.000078378 0.000660314 16 6 -0.002205691 -0.000187912 0.000810425 17 1 0.000508771 -0.000072957 0.000225666 18 1 -0.000665423 0.000079036 0.000658248 19 6 0.002177187 -0.000457405 0.003529832 20 6 0.002173592 0.000457892 0.003530495 21 8 -0.006274804 0.000002223 -0.009459066 22 8 -0.000247803 0.001207929 -0.001138938 23 8 -0.000240253 -0.001205475 -0.001138540 ------------------------------------------------------------------- Cartesian Forces: Max 0.009459066 RMS 0.002520211 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 = 0.000003787 at pt 33 Maximum DWI gradient std dev = 0.013695985 at pt 73 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 = 0.27404 NET REACTION COORDINATE UP TO THIS POINT = 4.68340 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891725 -0.658940 1.426573 2 6 0 1.109576 -1.289078 0.064460 3 6 0 1.109927 1.289122 0.063789 4 6 0 0.892013 0.659760 1.426249 5 1 0 0.720220 -1.262525 2.295118 6 1 0 0.720768 1.263849 2.294494 7 6 0 -0.036142 -0.769118 -0.857793 8 1 0 0.032856 -1.210077 -1.841523 9 6 0 -0.036132 0.769030 -0.857956 10 1 0 0.032565 1.209742 -1.841822 11 1 0 1.078614 2.367850 0.101185 12 1 0 1.077875 -2.367776 0.102407 13 6 0 2.447205 0.778621 -0.531064 14 1 0 2.559459 1.162179 -1.538880 15 1 0 3.267629 1.160091 0.061872 16 6 0 2.447141 -0.779338 -0.530324 17 1 0 2.559820 -1.163875 -1.537718 18 1 0 3.267247 -1.160311 0.063371 19 6 0 -1.345973 1.149279 -0.192939 20 6 0 -1.346075 -1.149282 -0.192988 21 8 0 -1.959391 0.000008 0.267018 22 8 0 -1.803643 -2.231708 -0.007284 23 8 0 -1.803490 2.231713 -0.007165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516537 0.000000 3 C 2.387412 2.578200 0.000000 4 C 1.318701 2.387420 1.516535 0.000000 5 H 1.071494 2.264540 3.411979 2.116513 0.000000 6 H 2.116514 3.411988 2.264537 1.071493 2.526375 7 C 2.468077 1.559994 2.529652 2.849563 3.279692 8 H 3.423720 2.190511 3.322091 3.861706 4.193688 9 C 2.849401 2.529685 1.559988 2.467991 3.826376 10 H 3.861675 3.322344 2.190517 3.423655 4.868187 11 H 3.309537 3.657243 1.079830 2.169835 4.256925 12 H 2.169836 1.079831 3.657242 3.309544 2.481426 13 C 2.884171 2.533629 1.550087 2.502763 3.890509 14 H 3.858980 3.268259 2.164672 3.438719 4.895052 15 H 3.288800 3.264296 2.161557 2.784854 4.164824 16 C 2.502651 1.550059 2.533700 2.884026 3.346468 17 H 3.438680 2.164684 3.268670 3.859058 4.252586 18 H 2.784385 2.161510 3.264008 3.288135 3.387992 19 C 3.301479 3.470095 2.473239 2.805348 4.034399 20 C 2.805558 2.473064 3.470402 3.302059 3.236212 21 O 3.147641 3.334867 3.335241 3.147951 3.589916 22 O 3.434320 3.062768 4.570578 4.205017 3.551092 23 O 4.204243 4.570236 3.062926 3.433867 4.886646 6 7 8 9 10 6 H 0.000000 7 C 3.826589 0.000000 8 H 4.868282 1.080246 0.000000 9 C 3.279586 1.538148 2.211114 0.000000 10 H 4.193526 2.211091 2.419819 1.080250 0.000000 11 H 2.481426 3.464518 4.203485 2.172288 2.492129 12 H 4.256932 2.172263 2.492228 3.464515 4.203729 13 C 3.346611 2.944361 3.391357 2.504778 2.781086 14 H 4.252749 3.306196 3.478924 2.712069 2.545433 15 H 3.388491 3.934786 4.438960 3.451645 3.753952 16 C 3.890318 2.504803 2.780927 2.944730 3.392145 17 H 4.895080 2.712407 2.545581 3.307139 3.480454 18 H 4.164015 3.451660 3.753983 3.934910 4.439604 19 C 3.236027 2.416182 3.191482 1.517405 2.150078 20 C 4.035171 1.517371 2.150073 2.416206 3.191285 21 O 3.590433 2.357041 3.143135 2.357092 3.143016 22 O 4.887715 2.446752 2.789425 3.584992 4.310542 23 O 3.550531 3.584979 4.310795 2.446802 2.789532 11 12 13 14 15 11 H 0.000000 12 H 4.735626 0.000000 13 C 2.190531 3.489436 0.000000 14 H 2.517212 4.165273 1.084164 0.000000 15 H 2.500403 4.152411 1.081752 1.750404 0.000000 16 C 3.489479 2.190519 1.557959 2.190728 2.187529 17 H 4.165700 2.517052 2.190736 2.326054 2.908694 18 H 4.152043 2.500569 2.187528 2.908975 2.320403 19 C 2.729477 4.281582 3.826213 4.130874 4.620646 20 C 4.282040 2.729014 4.268498 4.733653 5.165697 21 O 3.855341 3.854670 4.545466 5.003191 5.358136 22 O 5.429098 2.886814 5.235087 5.735932 6.101384 23 O 2.887351 5.428588 4.522649 4.746091 5.183569 16 17 18 19 20 16 C 0.000000 17 H 1.084162 0.000000 18 H 1.081752 1.750414 0.000000 19 C 4.268619 4.734378 5.165433 0.000000 20 C 3.826113 4.130924 4.620452 2.298561 0.000000 21 O 4.545400 5.003495 5.357757 1.381546 1.381531 22 O 4.522402 4.745768 5.183320 3.416871 1.189749 23 O 5.235264 5.736819 6.101080 1.189747 3.416853 21 22 23 21 O 0.000000 22 O 2.253898 0.000000 23 O 2.253883 4.463421 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938513 0.9409218 0.6899101 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2771951174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000605 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.718468407 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 5.07D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 3.94D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-04 1.55D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.89D-06 1.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-08 1.66D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.78D-11 9.66D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.46D-13 8.07D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.28D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 469 with 72 vectors. 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 0.003154190 -0.000254485 -0.000660541 2 6 -0.000648698 -0.000616209 -0.000807746 3 6 -0.000653604 0.000614943 -0.000809733 4 6 0.003150784 0.000252204 -0.000662018 5 1 0.001012570 0.000212625 -0.000218503 6 1 0.001011845 -0.000213007 -0.000218440 7 6 0.000287393 0.000509632 0.003123367 8 1 -0.000109258 0.000192132 0.000220483 9 6 0.000287317 -0.000516903 0.003120195 10 1 -0.000109254 -0.000193178 0.000220209 11 1 -0.000110420 0.000038904 -0.000110283 12 1 -0.000109251 -0.000039069 -0.000110034 13 6 -0.000799410 0.000176202 0.000540175 14 1 0.000186608 0.000016122 0.000139927 15 1 -0.000233388 -0.000071482 0.000221710 16 6 -0.000800839 -0.000167922 0.000533506 17 1 0.000185487 -0.000014662 0.000138763 18 1 -0.000232701 0.000071660 0.000220020 19 6 -0.000015217 -0.000298555 0.001299704 20 6 -0.000017534 0.000297839 0.001301434 21 8 -0.005797530 0.000001549 -0.007101490 22 8 0.000176003 0.000238572 -0.000190294 23 8 0.000184907 -0.000236913 -0.000190409 ------------------------------------------------------------------- Cartesian Forces: Max 0.007101490 RMS 0.001406784 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 = 0.000000866 at pt 32 Maximum DWI gradient std dev = 0.024962565 at pt 36 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 = 0.26951 NET REACTION COORDINATE UP TO THIS POINT = 4.95292 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904881 -0.659075 1.425793 2 6 0 1.108957 -1.290934 0.063586 3 6 0 1.109288 1.290974 0.062909 4 6 0 0.905154 0.659888 1.425464 5 1 0 0.755170 -1.261273 2.298925 6 1 0 0.755687 1.262585 2.298292 7 6 0 -0.036322 -0.768085 -0.848692 8 1 0 0.028855 -1.205037 -1.834662 9 6 0 -0.036312 0.767969 -0.848867 10 1 0 0.028567 1.204659 -1.834978 11 1 0 1.076836 2.369643 0.099756 12 1 0 1.076149 -2.369575 0.100989 13 6 0 2.445767 0.779086 -0.529988 14 1 0 2.564337 1.162894 -1.536885 15 1 0 3.263609 1.158479 0.067712 16 6 0 2.445701 -0.779773 -0.529277 17 1 0 2.564648 -1.164519 -1.535769 18 1 0 3.263250 -1.158689 0.069124 19 6 0 -1.348280 1.148674 -0.190802 20 6 0 -1.348391 -1.148681 -0.190842 21 8 0 -1.976864 0.000012 0.247393 22 8 0 -1.803258 -2.232174 -0.006524 23 8 0 -1.803075 2.232182 -0.006406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515421 0.000000 3 C 2.387870 2.581908 0.000000 4 C 1.318963 2.387876 1.515420 0.000000 5 H 1.071174 2.263357 3.411616 2.115724 0.000000 6 H 2.115724 3.411623 2.263356 1.071173 2.523857 7 C 2.463945 1.554762 2.526491 2.845570 3.282862 8 H 3.419951 2.185714 3.316351 3.856717 4.197289 9 C 2.845413 2.526518 1.554756 2.463863 3.827905 10 H 3.856690 3.316590 2.185722 3.419892 4.868051 11 H 3.310752 3.660897 1.079787 2.170309 4.257154 12 H 2.170311 1.079787 3.660896 3.310758 2.482394 13 C 2.875363 2.534635 1.549106 2.492286 3.876071 14 H 3.853676 3.271224 2.166312 3.432406 4.884987 15 H 3.272840 3.262233 2.158396 2.766658 4.138330 16 C 2.492186 1.549082 2.534694 2.875225 3.329934 17 H 3.432368 2.166323 3.271588 3.853736 4.241279 18 H 2.766238 2.158356 3.261969 3.272232 3.357529 19 C 3.310298 3.471947 2.474724 2.815882 4.053527 20 C 2.816107 2.474576 3.472246 3.310866 3.261377 21 O 3.182369 3.350017 3.350366 3.182658 3.641926 22 O 3.443863 3.061347 4.571686 4.213088 3.578169 23 O 4.212314 4.571343 3.061461 3.443380 4.905446 6 7 8 9 10 6 H 0.000000 7 C 3.828107 0.000000 8 H 4.868137 1.080423 0.000000 9 C 3.282760 1.536054 2.206534 0.000000 10 H 4.197140 2.206510 2.409696 1.080427 0.000000 11 H 2.482393 3.461793 4.197449 2.168950 2.489830 12 H 4.257161 2.168929 2.489923 3.461788 4.197683 13 C 3.330061 2.942120 3.388272 2.502503 2.779742 14 H 4.241430 3.311451 3.482016 2.718953 2.553572 15 H 3.357975 3.929502 4.434960 3.447041 3.753379 16 C 3.875889 2.502518 2.779573 2.942453 3.389006 17 H 4.884997 2.719242 2.553669 3.312301 3.483423 18 H 4.137587 3.447047 3.753381 3.929609 4.435560 19 C 3.261173 2.414129 3.184137 1.516327 2.145264 20 C 4.054274 1.516293 2.145257 2.414145 3.183929 21 O 3.642405 2.357346 3.132093 2.357390 3.131964 22 O 4.906498 2.444354 2.784553 3.582248 4.302400 23 O 3.577572 3.582243 4.302669 2.444404 2.784671 11 12 13 14 15 11 H 0.000000 12 H 4.739218 0.000000 13 C 2.190987 3.491138 0.000000 14 H 2.519424 4.168413 1.084071 0.000000 15 H 2.499984 4.151295 1.081688 1.750352 0.000000 16 C 3.491174 2.190976 1.558859 2.191644 2.186821 17 H 4.168793 2.519279 2.191650 2.327413 2.907923 18 H 4.150961 2.500134 2.186821 2.908177 2.317169 19 C 2.730637 4.282648 3.827066 4.137718 4.619139 20 C 4.283081 2.730227 4.269302 4.739688 5.163369 21 O 3.868079 3.867461 4.557515 5.015819 5.369999 22 O 5.429822 2.884687 5.234110 5.739719 6.097145 23 O 2.885144 5.429331 4.520873 4.749740 5.179732 16 17 18 19 20 16 C 0.000000 17 H 1.084069 0.000000 18 H 1.081688 1.750360 0.000000 19 C 4.269398 4.740338 5.163110 0.000000 20 C 3.826978 4.137747 4.618974 2.297355 0.000000 21 O 4.557451 5.016087 5.369652 1.380782 1.380769 22 O 4.520663 4.749429 5.179537 3.416299 1.189468 23 O 5.234249 5.740517 6.096833 1.189467 3.416283 21 22 23 21 O 0.000000 22 O 2.253279 0.000000 23 O 2.253265 4.464356 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956051 0.9391779 0.6882650 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2535585594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000602 0.000000 0.000366 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.719241007 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.20D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 1.55D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-06 1.88D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-08 1.68D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.61D-11 8.39D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.37D-13 7.93D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. 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 0.002758820 -0.000102585 0.000400409 2 6 0.000139445 -0.000279919 0.000191382 3 6 0.000135220 0.000279363 0.000190399 4 6 0.002755321 0.000101313 0.000399385 5 1 0.000540121 0.000095890 -0.000055063 6 1 0.000539463 -0.000095963 -0.000054975 7 6 -0.000179350 0.000129240 0.001521703 8 1 -0.000047382 0.000059022 0.000109756 9 6 -0.000179204 -0.000134580 0.001518995 10 1 -0.000047277 -0.000059769 0.000109480 11 1 0.000003038 0.000020981 0.000009964 12 1 0.000003946 -0.000021070 0.000010086 13 6 -0.000044428 0.000084641 -0.000030265 14 1 0.000038976 0.000000779 0.000014731 15 1 -0.000024070 -0.000015683 0.000020423 16 6 -0.000044951 -0.000078331 -0.000036576 17 1 0.000038112 0.000000418 0.000013642 18 1 -0.000023422 0.000015696 0.000019013 19 6 -0.000863975 -0.000041556 0.000094524 20 6 -0.000865729 0.000040398 0.000096744 21 8 -0.004763065 0.000000979 -0.005529226 22 8 0.000060680 -0.000315863 0.000493116 23 8 0.000069712 0.000316597 0.000492352 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529226 RMS 0.001054133 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 = 0.000000231 at pt 46 Maximum DWI gradient std dev = 0.018156079 at pt 35 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 = 0.27095 NET REACTION COORDINATE UP TO THIS POINT = 5.22386 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918468 -0.659160 1.428448 2 6 0 1.110271 -1.291803 0.065335 3 6 0 1.110581 1.291840 0.064654 4 6 0 0.918721 0.659968 1.428116 5 1 0 0.782900 -1.260777 2.304122 6 1 0 0.783380 1.262081 2.303483 7 6 0 -0.037007 -0.767724 -0.841574 8 1 0 0.027691 -1.202324 -1.828839 9 6 0 -0.036996 0.767582 -0.841762 10 1 0 0.027412 1.201903 -1.829174 11 1 0 1.077920 2.370489 0.101537 12 1 0 1.077286 -2.370423 0.102776 13 6 0 2.445851 0.779395 -0.531152 14 1 0 2.564426 1.163099 -1.538049 15 1 0 3.264149 1.158102 0.066340 16 6 0 2.445783 -0.780051 -0.530474 17 1 0 2.564686 -1.164649 -1.536991 18 1 0 3.263821 -1.158310 0.067659 19 6 0 -1.352745 1.148884 -0.191440 20 6 0 -1.352864 -1.148898 -0.191467 21 8 0 -1.994940 0.000015 0.226250 22 8 0 -1.803379 -2.233594 -0.003869 23 8 0 -1.803161 2.233605 -0.003756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514960 0.000000 3 C 2.388147 2.583644 0.000000 4 C 1.319127 2.388152 1.514959 0.000000 5 H 1.071040 2.262809 3.411517 2.115442 0.000000 6 H 2.115443 3.411523 2.262808 1.071039 2.522858 7 C 2.465303 1.553508 2.525868 2.846614 3.287970 8 H 3.420297 2.183548 3.313431 3.856141 4.201800 9 C 2.846464 2.525889 1.553502 2.465223 3.831848 10 H 3.856117 3.313656 2.183559 3.420243 4.870287 11 H 3.311328 3.662614 1.079773 2.170493 4.257290 12 H 2.170496 1.079774 3.662614 3.311335 2.482720 13 C 2.870953 2.535632 1.549365 2.486989 3.868654 14 H 3.850963 3.272912 2.167694 3.429230 4.879681 15 H 3.264966 3.262089 2.157718 2.757463 4.124954 16 C 2.486903 1.549346 2.535681 2.870827 3.321327 17 H 3.429196 2.167704 3.273229 3.851010 4.235345 18 H 2.757096 2.157684 3.261854 3.264425 3.341741 19 C 3.324374 3.476971 2.480724 2.832235 4.073730 20 C 2.832476 2.480606 3.477263 3.324927 3.286635 21 O 3.219897 3.367050 3.367371 3.220162 3.691009 22 O 3.455261 3.062861 4.574335 4.222926 3.600282 23 O 4.222151 4.573987 3.062921 3.454740 4.921861 6 7 8 9 10 6 H 0.000000 7 C 3.832039 0.000000 8 H 4.870364 1.080628 0.000000 9 C 3.287873 1.535306 2.204322 0.000000 10 H 4.201662 2.204299 2.404227 1.080632 0.000000 11 H 2.482718 3.461344 4.194559 2.168447 2.489338 12 H 4.257297 2.168431 2.489427 3.461337 4.194781 13 C 3.321438 2.941856 3.385070 2.502228 2.777089 14 H 4.235480 3.313700 3.480633 2.721882 2.553958 15 H 3.342130 3.928198 4.431476 3.445970 3.751181 16 C 3.868488 2.502235 2.776911 2.942152 3.385747 17 H 4.879683 2.722124 2.554005 3.314454 3.481910 18 H 4.124292 3.445972 3.751157 3.928294 4.432034 19 C 3.286408 2.413965 3.180386 1.516412 2.142386 20 C 4.074448 1.516382 2.142376 2.413978 3.180175 21 O 3.691445 2.358638 3.124108 2.358677 3.123974 22 O 4.922899 2.443480 2.783317 3.581792 4.299555 23 O 3.599639 3.581789 4.299832 2.443525 2.783443 11 12 13 14 15 11 H 0.000000 12 H 4.740913 0.000000 13 C 2.191600 3.492304 0.000000 14 H 2.521058 4.170093 1.084035 0.000000 15 H 2.500144 4.151408 1.081678 1.750343 0.000000 16 C 3.492334 2.191592 1.559446 2.192057 2.186858 17 H 4.170425 2.520930 2.192063 2.327748 2.907763 18 H 4.151112 2.500277 2.186858 2.907987 2.316412 19 C 2.736108 4.286856 3.831612 4.142196 4.624094 20 C 4.287266 2.735751 4.273632 4.743814 5.167739 21 O 3.882933 3.882370 4.571840 5.025270 5.387463 22 O 5.432364 2.885884 5.235655 5.741860 6.098227 23 O 2.886252 5.431887 4.521833 4.751405 5.180661 16 17 18 19 20 16 C 0.000000 17 H 1.084034 0.000000 18 H 1.081678 1.750351 0.000000 19 C 4.273704 4.744387 5.167490 0.000000 20 C 3.831540 4.142208 4.623961 2.297781 0.000000 21 O 4.571779 5.025500 5.387155 1.380862 1.380851 22 O 4.521668 4.751116 5.180527 3.417515 1.189421 23 O 5.235750 5.742562 6.097908 1.189420 3.417503 21 22 23 21 O 0.000000 22 O 2.253588 0.000000 23 O 2.253576 4.467199 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954019 0.9356835 0.6859596 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.6335448385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000567 0.000000 0.000237 Rot= 1.000000 0.000000 -0.000114 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.719829775 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.26D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-02 3.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.55D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-06 1.87D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-08 1.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.51D-11 8.39D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-13 7.87D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.002098755 -0.000039236 0.000610037 2 6 0.000276623 -0.000084539 0.000409364 3 6 0.000273050 0.000084277 0.000409082 4 6 0.002095513 0.000038351 0.000609507 5 1 0.000346858 0.000035845 0.000014064 6 1 0.000346291 -0.000035870 0.000014154 7 6 -0.000084752 0.000049806 0.001108571 8 1 -0.000002257 0.000031335 0.000078977 9 6 -0.000084534 -0.000053891 0.001106377 10 1 -0.000002128 -0.000031906 0.000078742 11 1 0.000024107 0.000006889 0.000034074 12 1 0.000024837 -0.000006927 0.000034113 13 6 0.000028090 0.000038424 -0.000329392 14 1 -0.000023689 0.000002214 -0.000031356 15 1 0.000020881 -0.000001534 -0.000051162 16 6 0.000027894 -0.000033584 -0.000334959 17 1 -0.000024393 -0.000001185 -0.000032149 18 1 0.000021280 0.000001543 -0.000052436 19 6 -0.000795414 0.000056925 -0.000166965 20 6 -0.000796848 -0.000057944 -0.000164840 21 8 -0.003654426 0.000000728 -0.004718098 22 8 -0.000061802 -0.000267966 0.000687790 23 8 -0.000053934 0.000268247 0.000686504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004718098 RMS 0.000860153 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 = 0.000000121 at pt 70 Maximum DWI gradient std dev = 0.009786538 at pt 35 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 = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 5.49871 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931164 -0.659218 1.432417 2 6 0 1.112242 -1.292208 0.068231 3 6 0 1.112530 1.292244 0.067550 4 6 0 0.931397 0.660020 1.432082 5 1 0 0.806497 -1.260680 2.309773 6 1 0 0.806936 1.261973 2.309130 7 6 0 -0.037168 -0.767584 -0.834632 8 1 0 0.028504 -1.200078 -1.822985 9 6 0 -0.037155 0.767417 -0.834834 10 1 0 0.028236 1.199617 -1.823338 11 1 0 1.080003 2.370886 0.104631 12 1 0 1.079424 -2.370822 0.105873 13 6 0 2.445851 0.779602 -0.533850 14 1 0 2.561137 1.163233 -1.541156 15 1 0 3.266271 1.158065 0.060879 16 6 0 2.445783 -0.780228 -0.533208 17 1 0 2.561346 -1.164705 -1.540159 18 1 0 3.265974 -1.158274 0.062101 19 6 0 -1.357211 1.149339 -0.192933 20 6 0 -1.357339 -1.149361 -0.192946 21 8 0 -2.012191 0.000019 0.203699 22 8 0 -1.803882 -2.234807 -0.000163 23 8 0 -1.803627 2.234820 -0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514751 0.000000 3 C 2.388297 2.584452 0.000000 4 C 1.319237 2.388303 1.514750 0.000000 5 H 1.071005 2.262518 3.411546 2.115426 0.000000 6 H 2.115428 3.411552 2.262518 1.071005 2.522653 7 C 2.467574 1.552912 2.525595 2.848537 3.292750 8 H 3.421252 2.181668 3.310726 3.856247 4.205786 9 C 2.848395 2.525608 1.552906 2.467496 3.835815 10 H 3.856227 3.310936 2.181681 3.421203 4.872511 11 H 3.311600 3.663417 1.079769 2.170547 4.257432 12 H 2.170551 1.079770 3.663417 3.311608 2.482757 13 C 2.868917 2.536417 1.549913 2.484504 3.864767 14 H 3.849711 3.273929 2.168649 3.427743 4.876861 15 H 3.261343 3.262473 2.157927 2.753159 4.118051 16 C 2.484431 1.549897 2.536457 2.868806 3.316721 17 H 3.427713 2.168658 3.274201 3.849750 4.232102 18 H 2.752845 2.157900 3.262268 3.260873 3.333398 19 C 3.339057 3.482464 2.487547 2.849181 4.093087 20 C 2.849437 2.487459 3.482750 3.339594 3.310315 21 O 3.256943 3.383827 3.384119 3.257182 3.737635 22 O 3.466301 3.065445 4.577131 4.232387 3.619228 23 O 4.231609 4.576776 3.065451 3.465743 4.936252 6 7 8 9 10 6 H 0.000000 7 C 3.835994 0.000000 8 H 4.872579 1.080836 0.000000 9 C 3.292656 1.535000 2.202678 0.000000 10 H 4.205658 2.202657 2.399696 1.080840 0.000000 11 H 2.482754 3.461254 4.192033 2.168352 2.489006 12 H 4.257440 2.168341 2.489090 3.461246 4.192242 13 C 3.316815 2.941027 3.380025 2.501212 2.772013 14 H 4.232218 3.313370 3.475471 2.721523 2.548831 15 H 3.333730 3.927184 4.426389 3.444929 3.746582 16 C 3.864621 2.501212 2.771829 2.941286 3.380644 17 H 4.876858 2.721718 2.548829 3.314029 3.476616 18 H 4.117475 3.444926 3.746533 3.927269 4.426904 19 C 3.310066 2.414308 3.177584 1.516722 2.140143 20 C 4.093776 1.516696 2.140131 2.414320 3.177372 21 O 3.738027 2.359674 3.116427 2.359707 3.116289 22 O 4.937274 2.443432 2.784058 3.582086 4.298359 23 O 3.618538 3.582083 4.298638 2.443470 2.784191 11 12 13 14 15 11 H 0.000000 12 H 4.741709 0.000000 13 C 2.192119 3.493071 0.000000 14 H 2.522062 4.171059 1.084034 0.000000 15 H 2.500523 4.151791 1.081677 1.750359 0.000000 16 C 3.493095 2.192111 1.559830 2.192329 2.187035 17 H 4.171344 2.521951 2.192334 2.327939 2.907835 18 H 4.151536 2.500638 2.187035 2.908028 2.316340 19 C 2.742395 4.291621 3.836171 4.143832 4.630451 20 C 4.292008 2.742093 4.278010 4.745547 5.173627 21 O 3.897755 3.897247 4.585397 5.031194 5.405888 22 O 5.435088 2.888459 5.237529 5.742363 6.100964 23 O 2.888736 5.434624 4.523346 4.751257 5.183337 16 17 18 19 20 16 C 0.000000 17 H 1.084033 0.000000 18 H 1.081677 1.750366 0.000000 19 C 4.278058 4.746041 5.173389 0.000000 20 C 3.836115 4.143829 4.630351 2.298700 0.000000 21 O 4.585340 5.031388 5.405619 1.381034 1.381025 22 O 4.523227 4.750992 5.183265 3.418935 1.189436 23 O 5.237580 5.742967 6.100639 1.189435 3.418926 21 22 23 21 O 0.000000 22 O 2.253752 0.000000 23 O 2.253742 4.469626 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2947846 0.9319597 0.6837215 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.9348544776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000509 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.720307331 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.27D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-06 1.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-08 1.71D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.41D-11 8.77D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.24D-13 7.80D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 467 with 72 vectors. 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 0.001562986 -0.000020821 0.000567700 2 6 0.000271761 -0.000042127 0.000424875 3 6 0.000268859 0.000041917 0.000424986 4 6 0.001560279 0.000019940 0.000567480 5 1 0.000238931 0.000019689 0.000024008 6 1 0.000238469 -0.000019725 0.000024111 7 6 -0.000006356 0.000026294 0.000897399 8 1 0.000010992 0.000023121 0.000065500 9 6 -0.000006113 -0.000029393 0.000895704 10 1 0.000011122 -0.000023559 0.000065328 11 1 0.000025544 0.000003545 0.000036641 12 1 0.000026126 -0.000003566 0.000036622 13 6 -0.000025197 0.000025189 -0.000405421 14 1 -0.000048635 0.000000406 -0.000036417 15 1 0.000022552 -0.000000497 -0.000074849 16 6 -0.000025265 -0.000021426 -0.000410050 17 1 -0.000049202 0.000000465 -0.000036967 18 1 0.000022763 0.000000523 -0.000075954 19 6 -0.000610929 0.000056164 -0.000180467 20 6 -0.000612087 -0.000056920 -0.000178592 21 8 -0.002726103 0.000000593 -0.003993521 22 8 -0.000078338 -0.000131577 0.000681769 23 8 -0.000072158 0.000131764 0.000680115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993521 RMS 0.000694691 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 = 0.000000105 at pt 70 Maximum DWI gradient std dev = 0.008490463 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27543 NET REACTION COORDINATE UP TO THIS POINT = 5.77414 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943015 -0.659264 1.436813 2 6 0 1.114425 -1.292528 0.071659 3 6 0 1.114691 1.292563 0.070981 4 6 0 0.943227 0.660058 1.436478 5 1 0 0.827425 -1.260665 2.315441 6 1 0 0.827823 1.261945 2.314797 7 6 0 -0.036915 -0.767536 -0.827624 8 1 0 0.030240 -1.197933 -1.817014 9 6 0 -0.036900 0.767345 -0.827839 10 1 0 0.029985 1.197433 -1.817385 11 1 0 1.082432 2.371202 0.108338 12 1 0 1.081906 -2.371140 0.109578 13 6 0 2.445440 0.779771 -0.537348 14 1 0 2.555762 1.163315 -1.545251 15 1 0 3.268893 1.158101 0.053245 16 6 0 2.445371 -0.780367 -0.536744 17 1 0 2.555921 -1.164707 -1.544317 18 1 0 3.268626 -1.158313 0.054372 19 6 0 -1.361318 1.149777 -0.194683 20 6 0 -1.361455 -1.149805 -0.194681 21 8 0 -2.028517 0.000022 0.180156 22 8 0 -1.804454 -2.235616 0.004214 23 8 0 -1.804164 2.235631 0.004307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514612 0.000000 3 C 2.388431 2.585092 0.000000 4 C 1.319322 2.388437 1.514611 0.000000 5 H 1.070996 2.262287 3.411613 2.115458 0.000000 6 H 2.115460 3.411619 2.262287 1.070995 2.522611 7 C 2.469750 1.552389 2.525410 2.850414 3.296835 8 H 3.422093 2.179792 3.308040 3.856279 4.209113 9 C 2.850280 2.525416 1.552383 2.469674 3.839283 10 H 3.856262 3.308234 2.179808 3.422048 4.874260 11 H 3.311798 3.664053 1.079767 2.170564 4.257557 12 H 2.170568 1.079768 3.664053 3.311806 2.482690 13 C 2.867999 2.537108 1.550456 2.483338 3.862611 14 H 3.849085 3.274602 2.169239 3.426988 4.875220 15 H 3.259875 3.263075 2.158468 2.751383 4.114454 16 C 2.483277 1.550445 2.537140 2.867903 3.314121 17 H 3.426963 2.169246 3.274830 3.849116 4.230206 18 H 2.751120 2.158447 3.262899 3.259475 3.329020 19 C 3.353261 3.487850 2.494310 2.865561 4.111150 20 C 2.865831 2.494252 3.488128 3.353781 3.332297 21 O 3.293001 3.400081 3.400344 3.293213 3.782219 22 O 3.476466 3.068195 4.579728 4.240997 3.635807 23 O 4.240223 4.579368 3.068148 3.475874 4.948807 6 7 8 9 10 6 H 0.000000 7 C 3.839450 0.000000 8 H 4.874321 1.081038 0.000000 9 C 3.296746 1.534881 2.201203 0.000000 10 H 4.208995 2.201183 2.395366 1.081042 0.000000 11 H 2.482687 3.461306 4.189607 2.168337 2.488732 12 H 4.257565 2.168330 2.488810 3.461296 4.189802 13 C 3.314199 2.939474 3.373729 2.499311 2.765386 14 H 4.230304 3.311367 3.468084 2.719076 2.540624 15 H 3.329298 3.925861 4.420140 3.443439 3.740499 16 C 3.862485 2.499304 2.765196 2.939698 3.374289 17 H 4.875216 2.719227 2.540577 3.311932 3.469096 18 H 4.113964 3.443433 3.740428 3.925935 4.420612 19 C 3.332027 2.414694 3.174923 1.516978 2.138026 20 C 4.111807 1.516955 2.138013 2.414705 3.174713 21 O 3.782567 2.360349 3.108419 2.360376 3.108279 22 O 4.949809 2.443646 2.785635 3.582504 4.297583 23 O 3.635076 3.582498 4.297862 2.443676 2.785771 11 12 13 14 15 11 H 0.000000 12 H 4.742342 0.000000 13 C 2.192568 3.493706 0.000000 14 H 2.522707 4.171700 1.084041 0.000000 15 H 2.501052 4.152305 1.081670 1.750364 0.000000 16 C 3.493726 2.192562 1.560138 2.192527 2.187221 17 H 4.171941 2.522612 2.192530 2.328022 2.907916 18 H 4.152088 2.501148 2.187222 2.908079 2.316415 19 C 2.748748 4.296368 3.840017 4.143396 4.636852 20 C 4.296731 2.748499 4.281722 4.745435 5.179578 21 O 3.912244 3.911793 4.597730 5.034471 5.424004 22 O 5.437621 2.891460 5.239031 5.741520 6.103980 23 O 2.891650 5.437171 4.524606 4.749732 5.186461 16 17 18 19 20 16 C 0.000000 17 H 1.084040 0.000000 18 H 1.081670 1.750370 0.000000 19 C 4.281745 4.745852 5.179352 0.000000 20 C 3.839976 4.143378 4.636783 2.299582 0.000000 21 O 4.597677 5.034628 5.423771 1.381157 1.381151 22 O 4.524533 4.749491 5.186448 3.420061 1.189450 23 O 5.239039 5.742028 6.103652 1.189449 3.420054 21 22 23 21 O 0.000000 22 O 2.253717 0.000000 23 O 2.253709 4.471247 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2941517 0.9284017 0.6816898 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.2778599784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000450 0.000000 0.000111 Rot= 1.000000 0.000000 -0.000134 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.720685978 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.23D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-06 1.84D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-08 1.72D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.31D-11 8.90D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.18D-13 7.77D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.001145194 -0.000012630 0.000458203 2 6 0.000222300 -0.000029583 0.000363613 3 6 0.000220046 0.000029349 0.000364010 4 6 0.001143093 0.000011624 0.000458208 5 1 0.000167213 0.000013260 0.000020370 6 1 0.000166859 -0.000013320 0.000020485 7 6 0.000017428 0.000019144 0.000702360 8 1 0.000011785 0.000017720 0.000052494 9 6 0.000017669 -0.000021353 0.000701136 10 1 0.000011910 -0.000018038 0.000052384 11 1 0.000021386 0.000002473 0.000031627 12 1 0.000021830 -0.000002490 0.000031561 13 6 -0.000055567 0.000020691 -0.000366921 14 1 -0.000050830 -0.000001334 -0.000028284 15 1 0.000014775 -0.000001358 -0.000073326 16 6 -0.000055561 -0.000017844 -0.000370569 17 1 -0.000051264 0.000002038 -0.000028638 18 1 0.000014849 0.000001406 -0.000074234 19 6 -0.000459931 0.000038978 -0.000147476 20 6 -0.000460798 -0.000039442 -0.000145866 21 8 -0.001966947 0.000000484 -0.003232626 22 8 -0.000049923 -0.000037089 0.000606707 23 8 -0.000045515 0.000037312 0.000604780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232626 RMS 0.000542168 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 = 0.000000097 at pt 70 Maximum DWI gradient std dev = 0.009590513 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 6.04973 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954251 -0.659305 1.441294 2 6 0 1.116620 -1.292836 0.075280 3 6 0 1.116863 1.292869 0.074607 4 6 0 0.954442 0.660086 1.440961 5 1 0 0.846711 -1.260668 2.320969 6 1 0 0.847068 1.261929 2.320327 7 6 0 -0.036473 -0.767526 -0.820666 8 1 0 0.032341 -1.195829 -1.811066 9 6 0 -0.036455 0.767313 -0.820892 10 1 0 0.032101 1.195296 -1.811453 11 1 0 1.084920 2.371504 0.112276 12 1 0 1.084446 -2.371446 0.113507 13 6 0 2.444716 0.779925 -0.541162 14 1 0 2.549363 1.163363 -1.549718 15 1 0 3.271581 1.158154 0.044684 16 6 0 2.444646 -0.780492 -0.540595 17 1 0 2.549475 -1.164677 -1.548847 18 1 0 3.271343 -1.158369 0.045716 19 6 0 -1.365141 1.150145 -0.196552 20 6 0 -1.365287 -1.150178 -0.196533 21 8 0 -2.044094 0.000027 0.155850 22 8 0 -1.804929 -2.236082 0.009205 23 8 0 -1.804609 2.236101 0.009281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514504 0.000000 3 C 2.388569 2.585705 0.000000 4 C 1.319391 2.388575 1.514503 0.000000 5 H 1.070995 2.262080 3.411697 2.115495 0.000000 6 H 2.115497 3.411704 2.262080 1.070995 2.522598 7 C 2.471783 1.551867 2.525257 2.852182 3.300465 8 H 3.422810 2.177929 3.305385 3.856212 4.212021 9 C 2.852056 2.525256 1.551860 2.471710 3.842392 10 H 3.856198 3.305562 2.177946 3.422770 4.875680 11 H 3.311973 3.664664 1.079765 2.170571 4.257669 12 H 2.170576 1.079766 3.664665 3.311982 2.482586 13 C 2.867578 2.537751 1.550960 2.482759 3.861274 14 H 3.848721 3.275101 2.169622 3.426547 4.874133 15 H 3.259401 3.263763 2.159132 2.750781 4.112441 16 C 2.482710 1.550952 2.537775 2.867497 3.312479 17 H 3.426527 2.169628 3.275287 3.848745 4.228959 18 H 2.750567 2.159117 3.263615 3.259067 3.326572 19 C 3.366932 3.493020 2.500849 2.881331 4.128223 20 C 2.881613 2.500819 3.493288 3.367429 3.353052 21 O 3.328236 3.415859 3.416093 3.328423 3.825420 22 O 3.485711 3.070754 4.581992 4.248746 3.650600 23 O 4.247981 4.581630 3.070660 3.485095 4.959919 6 7 8 9 10 6 H 0.000000 7 C 3.842547 0.000000 8 H 4.875733 1.081237 0.000000 9 C 3.300381 1.534839 2.199797 0.000000 10 H 4.211913 2.199779 2.391125 1.081240 0.000000 11 H 2.482583 3.461417 4.187247 2.168343 2.488498 12 H 4.257678 2.168339 2.488570 3.461405 4.187427 13 C 3.312541 2.937520 3.366870 2.496922 2.758057 14 H 4.229040 3.308533 3.459695 2.715602 2.531033 15 H 3.326798 3.924320 4.413358 3.441668 3.733745 16 C 3.861167 2.496909 2.757865 2.937708 3.367371 17 H 4.874127 2.715714 2.530947 3.309009 3.460578 18 H 4.112032 3.441659 3.733655 3.924384 4.413785 19 C 3.352767 2.415023 3.172255 1.517157 2.135937 20 C 4.128844 1.517140 2.135923 2.415034 3.172051 21 O 3.825725 2.360776 3.100066 2.360798 3.099925 22 O 4.960893 2.443928 2.787665 3.582869 4.296956 23 O 3.649840 3.582861 4.297231 2.443950 2.787804 11 12 13 14 15 11 H 0.000000 12 H 4.742950 0.000000 13 C 2.192978 3.494291 0.000000 14 H 2.523177 4.172191 1.084048 0.000000 15 H 2.501654 4.152875 1.081656 1.750356 0.000000 16 C 3.494306 2.192973 1.560417 2.192685 2.187400 17 H 4.172388 2.523098 2.192687 2.328040 2.907975 18 H 4.152696 2.501733 2.187401 2.908111 2.316524 19 C 2.754976 4.300955 3.843284 4.141808 4.643000 20 C 4.301293 2.754780 4.284879 4.744267 5.185280 21 O 3.926389 3.925995 4.609065 5.036085 5.441508 22 O 5.439826 2.894424 5.240104 5.739890 6.106804 23 O 2.894532 5.439392 4.525505 4.747453 5.189502 16 17 18 19 20 16 C 0.000000 17 H 1.084048 0.000000 18 H 1.081656 1.750361 0.000000 19 C 4.284881 4.744609 5.185066 0.000000 20 C 3.843259 4.141778 4.642961 2.300322 0.000000 21 O 4.609016 5.036209 5.441312 1.381280 1.381276 22 O 4.525474 4.747239 5.189541 3.420860 1.189455 23 O 5.240073 5.740305 6.106475 1.189454 3.420855 21 22 23 21 O 0.000000 22 O 2.253639 0.000000 23 O 2.253633 4.472183 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935806 0.9250404 0.6798417 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6701062055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000406 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000135 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.720972515 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-02 3.79D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 1.57D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-06 1.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-08 1.73D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.20D-11 8.77D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.12D-13 7.72D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000798681 -0.000008473 0.000331356 2 6 0.000160515 -0.000020534 0.000271426 3 6 0.000158878 0.000020259 0.000272054 4 6 0.000797170 0.000007322 0.000331539 5 1 0.000113670 0.000010256 0.000011633 6 1 0.000113417 -0.000010340 0.000011761 7 6 0.000012201 0.000017531 0.000506150 8 1 0.000007934 0.000012871 0.000038796 9 6 0.000012420 -0.000018922 0.000505367 10 1 0.000008049 -0.000013077 0.000038741 11 1 0.000015634 0.000001676 0.000023500 12 1 0.000015948 -0.000001695 0.000023395 13 6 -0.000055708 0.000017311 -0.000277423 14 1 -0.000041047 -0.000002227 -0.000016815 15 1 0.000006190 -0.000002052 -0.000058921 16 6 -0.000055655 -0.000015283 -0.000280134 17 1 -0.000041353 0.000002764 -0.000017015 18 1 0.000006169 0.000002116 -0.000059619 19 6 -0.000341432 0.000025286 -0.000104359 20 6 -0.000342011 -0.000025477 -0.000103006 21 8 -0.001318918 0.000000367 -0.002449328 22 8 -0.000016731 0.000025423 0.000501520 23 8 -0.000014021 -0.000025104 0.000499384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449328 RMS 0.000397595 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 = 0.000000090 at pt 37 Maximum DWI gradient std dev = 0.012667103 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 6.32536 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964970 -0.659344 1.445651 2 6 0 1.118731 -1.293137 0.078861 3 6 0 1.118953 1.293166 0.078200 4 6 0 0.965140 0.660105 1.445323 5 1 0 0.864868 -1.260682 2.326224 6 1 0 0.865186 1.261911 2.325592 7 6 0 -0.035981 -0.767533 -0.813921 8 1 0 0.034508 -1.193768 -1.805309 9 6 0 -0.035960 0.767302 -0.814156 10 1 0 0.034290 1.193207 -1.805706 11 1 0 1.087332 2.371797 0.116197 12 1 0 1.086909 -2.371744 0.117407 13 6 0 2.443835 0.780072 -0.544977 14 1 0 2.542711 1.163398 -1.554164 15 1 0 3.274134 1.158208 0.036018 16 6 0 2.443764 -0.780609 -0.544448 17 1 0 2.542780 -1.164631 -1.553356 18 1 0 3.273922 -1.158426 0.036957 19 6 0 -1.368761 1.150433 -0.198505 20 6 0 -1.368913 -1.150468 -0.198465 21 8 0 -2.059040 0.000032 0.130829 22 8 0 -1.805244 -2.236224 0.014936 23 8 0 -1.804900 2.236248 0.014984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514415 0.000000 3 C 2.388708 2.586303 0.000000 4 C 1.319448 2.388715 1.514414 0.000000 5 H 1.070998 2.261889 3.411790 2.115529 0.000000 6 H 2.115531 3.411796 2.261889 1.070997 2.522592 7 C 2.473717 1.551347 2.525120 2.853870 3.303822 8 H 3.423465 2.176123 3.302797 3.856102 4.214682 9 C 2.853754 2.525114 1.551340 2.473648 3.845283 10 H 3.856091 3.302955 2.176141 3.423429 4.876913 11 H 3.312135 3.665259 1.079764 2.170575 4.257771 12 H 2.170580 1.079765 3.665260 3.312143 2.482466 13 C 2.867326 2.538360 1.551427 2.482383 3.860260 14 H 3.848447 3.275524 2.169917 3.426216 4.873267 15 H 3.259263 3.264459 2.159815 2.750582 4.111038 16 C 2.482344 1.551423 2.538377 2.867258 3.311215 17 H 3.426200 2.169922 3.275671 3.848465 4.227973 18 H 2.750412 2.159804 3.264337 3.258991 3.324867 19 C 3.380066 3.497940 2.507122 2.896495 4.144494 20 C 2.896780 2.507117 3.498195 3.380535 3.372830 21 O 3.362762 3.431211 3.431414 3.362923 3.867609 22 O 3.493935 3.072967 4.583833 4.255555 3.663773 23 O 4.254813 4.583476 3.072835 3.493310 4.969709 6 7 8 9 10 6 H 0.000000 7 C 3.845424 0.000000 8 H 4.876958 1.081432 0.000000 9 C 3.303743 1.534835 2.198442 0.000000 10 H 4.214585 2.198425 2.386975 1.081435 0.000000 11 H 2.482463 3.461553 4.184959 2.168351 2.488310 12 H 4.257780 2.168351 2.488376 3.461540 4.185122 13 C 3.311263 2.935455 3.359961 2.494394 2.750641 14 H 4.228037 3.305466 3.451143 2.711834 2.521178 15 H 3.325046 3.922720 4.406524 3.439815 3.726898 16 C 3.860171 2.494378 2.750453 2.935609 3.360400 17 H 4.873260 2.711910 2.521063 3.305855 3.451898 18 H 4.110704 3.439804 3.726795 3.922772 4.406904 19 C 3.372538 2.415291 3.169583 1.517292 2.133888 20 C 4.145073 1.517279 2.133873 2.415302 3.169387 21 O 3.867869 2.361033 3.091396 2.361049 3.091256 22 O 4.970641 2.444249 2.790107 3.583146 4.296466 23 O 3.663004 3.583135 4.296730 2.444263 2.790245 11 12 13 14 15 11 H 0.000000 12 H 4.743542 0.000000 13 C 2.193363 3.494846 0.000000 14 H 2.523581 4.172618 1.084054 0.000000 15 H 2.502265 4.153449 1.081637 1.750339 0.000000 16 C 3.494857 2.193359 1.560681 2.192824 2.187570 17 H 4.172776 2.523516 2.192826 2.328029 2.908018 18 H 4.153303 2.502327 2.187571 2.908127 2.316634 19 C 2.761008 4.305328 3.846180 4.139758 4.648821 20 C 4.305637 2.760860 4.287669 4.742647 5.190651 21 O 3.940196 3.939860 4.619638 5.036738 5.458306 22 O 5.441609 2.897139 5.240822 5.737963 6.109230 23 O 2.897175 5.441198 4.526119 4.744992 5.192225 16 17 18 19 20 16 C 0.000000 17 H 1.084054 0.000000 18 H 1.081637 1.750343 0.000000 19 C 4.287651 4.742921 5.190451 0.000000 20 C 3.846168 4.139719 4.648807 2.300901 0.000000 21 O 4.619593 5.036831 5.458142 1.381437 1.381434 22 O 4.526124 4.744805 5.192308 3.421333 1.189450 23 O 5.240757 5.738291 6.108905 1.189449 3.421329 21 22 23 21 O 0.000000 22 O 2.253594 0.000000 23 O 2.253590 4.472472 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931180 0.9218535 0.6781477 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.1060775558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000376 0.000000 0.000075 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.721171347 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.12D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-02 3.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.58D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-06 1.84D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-08 1.73D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.10D-11 8.51D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.06D-13 7.67D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. 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 0.000492695 -0.000006180 0.000204501 2 6 0.000099506 -0.000012281 0.000171573 3 6 0.000098444 0.000011971 0.000172372 4 6 0.000491725 0.000004917 0.000204820 5 1 0.000068998 0.000008662 0.000001421 6 1 0.000068835 -0.000008765 0.000001559 7 6 -0.000001849 0.000017302 0.000316405 8 1 0.000002840 0.000008296 0.000025199 9 6 -0.000001672 -0.000017971 0.000316018 10 1 0.000002943 -0.000008400 0.000025194 11 1 0.000009863 0.000000958 0.000014544 12 1 0.000010055 -0.000000980 0.000014409 13 6 -0.000038830 0.000013421 -0.000173135 14 1 -0.000026565 -0.000002427 -0.000006023 15 1 -0.000000688 -0.000002282 -0.000039488 16 6 -0.000038751 -0.000012123 -0.000175004 17 1 -0.000026757 0.000002805 -0.000006109 18 1 -0.000000772 0.000002351 -0.000039984 19 6 -0.000242268 0.000017751 -0.000057661 20 6 -0.000242596 -0.000017735 -0.000056550 21 8 -0.000745447 0.000000219 -0.001656139 22 8 0.000009562 0.000070186 0.000372170 23 8 0.000010728 -0.000069695 0.000369909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656139 RMS 0.000259231 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 = 0.000000089 at pt 47 Maximum DWI gradient std dev = 0.019056422 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 6.60099 # 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 0.975011 -0.659387 1.449676 2 6 0 1.120693 -1.293430 0.082196 3 6 0 1.120894 1.293450 0.081561 4 6 0 0.975159 0.660109 1.449359 5 1 0 0.881784 -1.260709 2.331016 6 1 0 0.882061 1.261880 2.330406 7 6 0 -0.035503 -0.767556 -0.807614 8 1 0 0.036573 -1.191772 -1.799963 9 6 0 -0.035477 0.767313 -0.807854 10 1 0 0.036388 1.191195 -1.800364 11 1 0 1.089586 2.372077 0.119896 12 1 0 1.089211 -2.372033 0.121060 13 6 0 2.442939 0.780214 -0.548563 14 1 0 2.536387 1.163434 -1.558312 15 1 0 3.276445 1.158254 0.027845 16 6 0 2.442868 -0.780719 -0.548079 17 1 0 2.536417 -1.164575 -1.557576 18 1 0 3.276259 -1.158477 0.028682 19 6 0 -1.372179 1.150634 -0.200536 20 6 0 -1.372333 -1.150666 -0.200467 21 8 0 -2.073393 0.000039 0.104998 22 8 0 -1.805271 -2.235999 0.021744 23 8 0 -1.804916 2.236033 0.021739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.388848 2.586880 0.000000 4 C 1.319496 2.388855 1.514342 0.000000 5 H 1.071000 2.261712 3.411884 2.115557 0.000000 6 H 2.115559 3.411891 2.261712 1.070999 2.522589 7 C 2.475520 1.550837 2.525001 2.855449 3.306904 8 H 3.424069 2.174436 3.300335 3.855969 4.217122 9 C 2.855346 2.524991 1.550829 2.475457 3.847954 10 H 3.855960 3.300471 2.174454 3.424039 4.877995 11 H 3.312282 3.665832 1.079761 2.170575 4.257860 12 H 2.170580 1.079762 3.665833 3.312291 2.482332 13 C 2.867093 2.538935 1.551861 2.482034 3.859346 14 H 3.848189 3.275917 2.170186 3.425908 4.872479 15 H 3.259144 3.265115 2.160455 2.750412 4.109791 16 C 2.482006 1.551859 2.538945 2.867039 3.310070 17 H 3.425897 2.170191 3.276029 3.848201 4.227079 18 H 2.750283 2.160448 3.265018 3.258931 3.323356 19 C 3.392444 3.502541 2.513043 2.910801 4.159770 20 C 2.911074 2.513058 3.502774 3.392868 3.391395 21 O 3.396434 3.446123 3.446291 3.396567 3.908672 22 O 3.500667 3.074632 4.585088 4.261024 3.674806 23 O 4.260335 4.584752 3.074476 3.500065 4.977784 6 7 8 9 10 6 H 0.000000 7 C 3.848077 0.000000 8 H 4.878032 1.081624 0.000000 9 C 3.306833 1.534869 2.197154 0.000000 10 H 4.217039 2.197140 2.382967 1.081627 0.000000 11 H 2.482329 3.461704 4.182787 2.168352 2.488194 12 H 4.257868 2.168355 2.488251 3.461690 4.182930 13 C 3.310106 2.933491 3.353405 2.491975 2.743611 14 H 4.227128 3.302557 3.443030 2.708243 2.511843 15 H 3.323492 3.921190 4.400031 3.438030 3.720404 16 C 3.859275 2.491958 2.743435 2.933612 3.353775 17 H 4.872471 2.708290 2.511714 3.302864 3.443652 18 H 4.109530 3.438019 3.720297 3.921231 4.400356 19 C 3.391112 2.415512 3.166956 1.517413 2.131937 20 C 4.160287 1.517404 2.131922 2.415522 3.166777 21 O 3.908885 2.361156 3.082409 2.361167 3.082277 22 O 4.978638 2.444635 2.793101 3.583335 4.296213 23 O 3.674067 3.583322 4.296455 2.444643 2.793232 11 12 13 14 15 11 H 0.000000 12 H 4.744110 0.000000 13 C 2.193725 3.495373 0.000000 14 H 2.523972 4.173024 1.084058 0.000000 15 H 2.502837 4.153987 1.081616 1.750316 0.000000 16 C 3.495380 2.193722 1.560933 2.192953 2.187728 17 H 4.173145 2.523921 2.192954 2.328009 2.908047 18 H 4.153874 2.502884 2.187729 2.908132 2.316732 19 C 2.766746 4.309414 3.848825 4.137706 4.654237 20 C 4.309686 2.766644 4.290194 4.740980 5.195611 21 O 3.953633 3.953359 4.629586 5.036879 5.474320 22 O 5.442811 2.899379 5.241191 5.736089 6.111042 23 O 2.899359 5.442436 4.526470 4.742778 5.194408 16 17 18 19 20 16 C 0.000000 17 H 1.084058 0.000000 18 H 1.081617 1.750320 0.000000 19 C 4.290162 4.741188 5.195431 0.000000 20 C 3.848825 4.137664 4.654243 2.301300 0.000000 21 O 4.629547 5.036946 5.474190 1.381636 1.381636 22 O 4.526503 4.742621 5.194521 3.421441 1.189437 23 O 5.241103 5.736335 6.110735 1.189436 3.421437 21 22 23 21 O 0.000000 22 O 2.253595 0.000000 23 O 2.253592 4.472032 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928224 0.9188652 0.6766158 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.5895573581 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000347 0.000000 0.000066 Rot= 1.000000 -0.000001 -0.000123 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.721286130 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 3.64D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-06 1.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-08 1.71D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.00D-11 8.44D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.99D-13 7.63D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000216242 -0.000004387 0.000088219 2 6 0.000043586 -0.000004795 0.000077276 3 6 0.000043031 0.000004470 0.000078156 4 6 0.000215735 0.000003101 0.000088623 5 1 0.000029520 0.000007360 -0.000007688 6 1 0.000029434 -0.000007468 -0.000007546 7 6 -0.000015847 0.000017337 0.000141495 8 1 -0.000002052 0.000003994 0.000012529 9 6 -0.000015735 -0.000017433 0.000141431 10 1 -0.000001968 -0.000004017 0.000012565 11 1 0.000004573 0.000000318 0.000006021 12 1 0.000004659 -0.000000344 0.000005872 13 6 -0.000016873 0.000008937 -0.000073633 14 1 -0.000011738 -0.000002182 0.000002545 15 1 -0.000005375 -0.000002096 -0.000019660 16 6 -0.000016789 -0.000008258 -0.000074798 17 1 -0.000011841 0.000002421 0.000002542 18 1 -0.000005503 0.000002168 -0.000019983 19 6 -0.000156148 0.000018579 -0.000008537 20 6 -0.000156344 -0.000018530 -0.000007627 21 8 -0.000230029 -0.000000020 -0.000854635 22 8 0.000029796 0.000103082 0.000209524 23 8 0.000029667 -0.000102236 0.000207308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854635 RMS 0.000127630 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 = 0.000000077 at pt 93 Maximum DWI gradient std dev = 0.036833428 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27555 NET REACTION COORDINATE UP TO THIS POINT = 6.87653 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896486 -0.702599 1.420222 2 6 0 1.345692 -1.365190 0.319012 3 6 0 1.346247 1.365283 0.318331 4 6 0 0.896802 0.703444 1.419848 5 1 0 0.340387 -1.225500 2.173317 6 1 0 0.341027 1.226965 2.172759 7 6 0 -0.280176 -0.679240 -1.110121 8 1 0 0.148753 -1.327179 -1.838163 9 6 0 -0.280249 0.679217 -1.110185 10 1 0 0.148611 1.327216 -1.838220 11 1 0 1.178023 2.422529 0.232316 12 1 0 1.177084 -2.422419 0.233567 13 6 0 2.455907 0.779833 -0.534555 14 1 0 2.412665 1.168681 -1.543107 15 1 0 3.390516 1.127724 -0.106792 16 6 0 2.455908 -0.780624 -0.533750 17 1 0 2.413405 -1.170498 -1.541936 18 1 0 3.390198 -1.128068 -0.104915 19 6 0 -1.378323 1.146283 -0.233280 20 6 0 -1.378330 -1.146335 -0.233304 21 8 0 -1.924294 -0.000015 0.342042 22 8 0 -1.789333 -2.239840 0.001208 23 8 0 -1.789192 2.239834 0.001326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361424 0.000000 3 C 2.385914 2.730473 0.000000 4 C 1.406043 2.385914 1.361386 0.000000 5 H 1.072299 2.113906 3.341390 2.144327 0.000000 6 H 2.144309 3.341406 2.113884 1.072304 2.452465 7 C 2.790648 2.270770 2.977550 3.114135 3.385922 8 H 3.400923 2.467288 3.651549 3.911220 4.017342 9 C 3.114014 2.977564 2.270866 2.790538 3.846365 10 H 3.911127 3.651809 2.467082 3.400572 4.758737 11 H 3.355117 3.792419 1.073996 2.108215 4.216306 12 H 2.108238 1.073994 3.792425 3.355121 2.428025 13 C 2.906983 2.561694 1.517073 2.501267 3.978613 14 H 3.818613 3.320606 2.154263 3.360564 4.882443 15 H 3.449933 3.252266 2.101476 2.954531 4.476589 16 C 2.501178 1.517070 2.561700 2.906856 3.464326 17 H 3.360707 2.154308 3.321085 3.818888 4.254825 18 H 2.953923 2.101415 3.251718 3.449110 3.808042 19 C 3.365589 3.746035 2.788461 2.846951 3.790914 20 C 2.847076 2.788054 3.746445 3.366129 2.958392 21 O 3.100467 3.543591 3.544156 3.100823 3.159772 22 O 3.404459 3.270228 4.788459 4.229750 3.206657 23 O 4.228953 4.787966 3.270521 3.404007 4.610986 6 7 8 9 10 6 H 0.000000 7 C 3.846663 0.000000 8 H 4.759004 1.064824 0.000000 9 C 3.385814 1.358457 2.177066 0.000000 10 H 4.016844 2.177121 2.654395 1.064829 0.000000 11 H 2.428015 3.680959 4.405291 2.639698 2.558617 12 H 4.216332 2.639655 2.559117 3.680983 4.405658 13 C 3.464418 3.153779 3.385536 2.797860 2.706065 14 H 4.254732 3.294493 3.382554 2.771062 2.288704 15 H 3.808620 4.212573 4.419640 3.831771 3.680705 16 C 3.978483 2.797971 2.706137 3.154357 3.386481 17 H 4.882780 2.771855 2.289312 3.296002 3.384620 18 H 4.475647 3.831910 3.681136 4.212960 4.420482 19 C 2.958327 2.303760 3.320485 1.480837 2.222632 20 C 3.791818 1.480854 2.222669 2.303767 3.320506 21 O 3.160488 2.296355 3.288188 2.296346 3.288164 22 O 4.612246 2.438868 2.823546 3.468922 4.456794 23 O 3.206066 3.468925 4.456785 2.438830 2.823452 11 12 13 14 15 11 H 0.000000 12 H 4.844948 0.000000 13 C 2.218001 3.532678 0.000000 14 H 2.499721 4.192759 1.081781 0.000000 15 H 2.585854 4.197456 1.085128 1.738065 0.000000 16 C 3.532710 2.218030 1.560457 2.195555 2.167389 17 H 4.193326 2.499641 2.195544 2.339180 2.880314 18 H 4.196925 2.586076 2.167390 2.880803 2.255793 19 C 2.894907 4.414033 3.863466 4.010951 4.770552 20 C 4.414583 2.894219 4.301424 4.631040 5.284813 21 O 3.937656 3.936795 4.534616 4.871227 5.451647 22 O 5.531393 2.981100 5.237130 5.626697 6.179239 23 O 2.981795 5.530763 4.521022 4.603069 5.298854 16 17 18 19 20 16 C 0.000000 17 H 1.081780 0.000000 18 H 1.085134 1.738089 0.000000 19 C 4.301695 4.632197 5.284689 0.000000 20 C 3.863340 4.011279 4.770292 2.292618 0.000000 21 O 4.534593 4.871862 5.451248 1.393944 1.393969 22 O 4.520793 4.603020 5.298570 3.419027 1.191500 23 O 5.237399 5.627952 6.179008 1.191515 3.419064 21 22 23 21 O 0.000000 22 O 2.269625 0.000000 23 O 2.269640 4.479674 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2339080 0.8923849 0.6713179 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0177337624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.007032 0.000002 -0.004523 Rot= 0.999999 0.000002 0.001623 0.000002 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.610894915 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 9.07D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.45D-11 1.04D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-13 7.38D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.000000440 -0.001183530 -0.000286290 2 6 0.004333067 -0.001845589 0.003943969 3 6 0.004325862 0.001858997 0.003898904 4 6 0.000003373 0.001160962 -0.000239947 5 1 -0.000221230 0.000011664 -0.000214323 6 1 -0.000221578 -0.000008509 -0.000221049 7 6 -0.003993805 0.000544501 -0.004390184 8 1 0.000051762 0.000225096 0.000393523 9 6 -0.003981858 -0.000540400 -0.004386268 10 1 0.000046269 -0.000236406 0.000390704 11 1 0.000252738 0.000084193 0.000228224 12 1 0.000248911 -0.000084214 0.000221984 13 6 -0.000069747 0.000093268 0.000255745 14 1 -0.000205798 0.000020115 0.000036879 15 1 0.000115177 -0.000053994 -0.000252246 16 6 -0.000069660 -0.000089566 0.000257941 17 1 -0.000210624 -0.000020156 0.000036944 18 1 0.000114018 0.000054112 -0.000257617 19 6 -0.000642409 -0.000172249 -0.000113997 20 6 -0.000645122 0.000207269 -0.000122970 21 8 -0.000207199 -0.000002046 0.000718805 22 8 0.000491038 0.000125405 0.000052523 23 8 0.000487254 -0.000148923 0.000048745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390184 RMS 0.001485081 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 = 0.000010628 at pt 15 Maximum DWI gradient std dev = 0.043420261 at pt 27 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 0.27560 # 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 0.896833 -0.706979 1.418557 2 6 0 1.359693 -1.370650 0.332846 3 6 0 1.360212 1.370739 0.332110 4 6 0 0.897176 0.707803 1.418203 5 1 0 0.330639 -1.225896 2.166883 6 1 0 0.331298 1.227374 2.166315 7 6 0 -0.293947 -0.674806 -1.123773 8 1 0 0.156140 -1.328430 -1.832605 9 6 0 -0.293990 0.674779 -1.123831 10 1 0 0.155976 1.328383 -1.832750 11 1 0 1.187527 2.426762 0.240620 12 1 0 1.186558 -2.426640 0.241829 13 6 0 2.455855 0.780034 -0.533907 14 1 0 2.405249 1.168928 -1.542231 15 1 0 3.395498 1.126391 -0.115680 16 6 0 2.455844 -0.780813 -0.533113 17 1 0 2.405856 -1.170712 -1.541079 18 1 0 3.395214 -1.126763 -0.113932 19 6 0 -1.380258 1.145636 -0.233857 20 6 0 -1.380283 -1.145661 -0.233884 21 8 0 -1.924792 -0.000011 0.343732 22 8 0 -1.788305 -2.239732 0.001484 23 8 0 -1.788186 2.239721 0.001602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354056 0.000000 3 C 2.389979 2.741389 0.000000 4 C 1.414782 2.389956 1.354062 0.000000 5 H 1.072307 2.107985 3.341994 2.149576 0.000000 6 H 2.149580 3.341996 2.107967 1.072308 2.453270 7 C 2.807567 2.310944 3.006675 3.129221 3.394441 8 H 3.391885 2.477802 3.663508 3.906806 4.004606 9 C 3.129066 3.006719 2.310954 2.807473 3.851173 10 H 3.906733 3.663812 2.477619 3.391636 4.748886 11 H 3.360413 3.802432 1.073954 2.103765 4.217423 12 H 2.103774 1.073952 3.802419 3.360406 2.424916 13 C 2.907555 2.564815 1.516362 2.499086 3.979267 14 H 3.815837 3.325441 2.155455 3.354265 4.878188 15 H 3.458100 3.252828 2.098240 2.961356 4.487394 16 C 2.498996 1.516357 2.564799 2.907414 3.464762 17 H 3.354347 2.155464 3.325836 3.816056 4.249536 18 H 2.960853 2.098199 3.252338 3.457350 3.821461 19 C 3.368649 3.763001 2.807341 2.847403 3.783502 20 C 2.847501 2.807004 3.763367 3.369204 2.949131 21 O 3.101067 3.559018 3.559542 3.101449 3.148594 22 O 3.401087 3.282529 4.801872 4.231650 3.194799 23 O 4.230854 4.801421 3.282800 3.400691 4.603081 6 7 8 9 10 6 H 0.000000 7 C 3.851481 0.000000 8 H 4.749124 1.064069 0.000000 9 C 3.394320 1.349586 2.172055 0.000000 10 H 4.004181 2.172061 2.656813 1.064065 0.000000 11 H 2.424864 3.698116 4.411745 2.669469 2.563083 12 H 4.217456 2.669398 2.563417 3.698088 4.412049 13 C 3.464832 3.166372 3.379486 2.814381 2.697615 14 H 4.249471 3.295470 3.373367 2.775812 2.273556 15 H 3.821914 4.227596 4.412190 3.851318 3.672007 16 C 3.979123 2.814510 2.697629 3.166904 3.380408 17 H 4.878461 2.776509 2.274003 3.296833 3.375280 18 H 4.486544 3.851487 3.672344 4.227964 4.413020 19 C 2.949056 2.299137 3.322275 1.481127 2.224830 20 C 3.784410 1.481126 2.224839 2.299139 3.322252 21 O 3.149321 2.295338 3.291112 2.295343 3.291094 22 O 4.604350 2.438915 2.824043 3.463190 4.458261 23 O 3.194219 3.463190 4.458297 2.438906 2.824030 11 12 13 14 15 11 H 0.000000 12 H 4.853403 0.000000 13 C 2.218167 3.534917 0.000000 14 H 2.498710 4.194780 1.081904 0.000000 15 H 2.587094 4.198958 1.085268 1.737081 0.000000 16 C 3.534944 2.218190 1.560847 2.195989 2.166709 17 H 4.195307 2.498560 2.195975 2.339641 2.878860 18 H 4.198468 2.587354 2.166714 2.879282 2.253155 19 C 2.908596 4.424475 3.865159 4.005302 4.777257 20 C 4.425044 2.907900 4.302821 4.625943 5.290017 21 O 3.947960 3.947077 4.535283 4.865442 5.457594 22 O 5.539759 2.990404 5.236270 5.620313 6.181936 23 O 2.991151 5.539109 4.519883 4.595097 5.303191 16 17 18 19 20 16 C 0.000000 17 H 1.081904 0.000000 18 H 1.085270 1.737097 0.000000 19 C 4.303073 4.626982 5.289925 0.000000 20 C 3.865038 4.005526 4.777040 2.291297 0.000000 21 O 4.535248 4.865960 5.457242 1.393784 1.393788 22 O 4.519628 4.594921 5.302913 3.417983 1.191164 23 O 5.236538 5.621469 6.181763 1.191162 3.417989 21 22 23 21 O 0.000000 22 O 2.269827 0.000000 23 O 2.269826 4.479453 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2306798 0.8893472 0.6699082 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1758004946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000093 -0.000001 -0.000015 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.612247199 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 8.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-02 2.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-08 1.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.35D-11 1.08D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-13 7.75D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.000031712 -0.001842487 -0.000501819 2 6 0.007059422 -0.002859509 0.006520861 3 6 0.007055492 0.002856146 0.006514521 4 6 0.000034834 0.001841405 -0.000504681 5 1 -0.000363452 0.000000407 -0.000295145 6 1 -0.000362682 -0.000000415 -0.000294810 7 6 -0.006734173 0.001331242 -0.006993725 8 1 0.000137878 0.000152766 0.000361377 9 6 -0.006732953 -0.001333236 -0.006990749 10 1 0.000139653 -0.000151392 0.000360404 11 1 0.000457532 0.000183912 0.000393725 12 1 0.000458002 -0.000183747 0.000394242 13 6 0.000083075 0.000140825 0.000436471 14 1 -0.000340802 0.000013647 0.000065217 15 1 0.000200645 -0.000077255 -0.000419139 16 6 0.000081791 -0.000140225 0.000431653 17 1 -0.000342254 -0.000012691 0.000064914 18 1 0.000200614 0.000076723 -0.000421395 19 6 -0.001092943 -0.000334816 -0.000334889 20 6 -0.001093837 0.000336293 -0.000333788 21 8 -0.000330230 0.000001423 0.001147592 22 8 0.000728839 0.000092553 0.000199935 23 8 0.000723837 -0.000091568 0.000199229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059422 RMS 0.002432670 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 = 0.000007657 at pt 14 Maximum DWI gradient std dev = 0.027029170 at pt 25 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 = 0.27556 NET REACTION COORDINATE UP TO THIS POINT = 0.55116 # 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 0.897005 -0.710869 1.417299 2 6 0 1.373862 -1.376159 0.346314 3 6 0 1.374378 1.376244 0.345568 4 6 0 0.897352 0.711691 1.416942 5 1 0 0.321671 -1.226323 2.161039 6 1 0 0.322341 1.227803 2.160476 7 6 0 -0.307825 -0.671150 -1.137602 8 1 0 0.161122 -1.329302 -1.828895 9 6 0 -0.307866 0.671122 -1.137656 10 1 0 0.160974 1.329260 -1.829032 11 1 0 1.199173 2.431524 0.250331 12 1 0 1.198210 -2.431405 0.251548 13 6 0 2.456180 0.780259 -0.533047 14 1 0 2.397244 1.168996 -1.541108 15 1 0 3.401144 1.125119 -0.125386 16 6 0 2.456166 -0.781037 -0.532261 17 1 0 2.397827 -1.170766 -1.539974 18 1 0 3.400872 -1.125509 -0.123673 19 6 0 -1.382556 1.144992 -0.234707 20 6 0 -1.382581 -1.145014 -0.234732 21 8 0 -1.925285 -0.000009 0.345467 22 8 0 -1.787258 -2.239681 0.001895 23 8 0 -1.787144 2.239670 0.002011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347966 0.000000 3 C 2.394271 2.752403 0.000000 4 C 1.422560 2.394248 1.347972 0.000000 5 H 1.072311 2.103041 3.343274 2.154295 0.000000 6 H 2.154298 3.343276 2.103023 1.072311 2.454126 7 C 2.825016 2.350982 3.036679 3.144900 3.403750 8 H 3.385522 2.490877 3.676990 3.904247 3.994490 9 C 3.144744 3.036732 2.350977 2.824919 3.857202 10 H 3.904169 3.677298 2.490670 3.385261 4.741043 11 H 3.365673 3.812896 1.073957 2.099977 4.219083 12 H 2.099987 1.073955 3.812881 3.365666 2.422127 13 C 2.908323 2.568039 1.515737 2.497419 3.980025 14 H 3.812714 3.329788 2.156097 3.347965 4.873546 15 H 3.467196 3.254038 2.095863 2.969626 4.498908 16 C 2.497337 1.515733 2.568017 2.908184 3.465287 17 H 3.348050 2.156101 3.330161 3.812928 4.243937 18 H 2.969154 2.095825 3.253557 3.466470 3.835564 19 C 3.371905 3.780427 2.826815 2.848451 3.777185 20 C 2.848544 2.826486 3.780782 3.372459 2.941226 21 O 3.101526 3.574655 3.575171 3.101911 3.138305 22 O 3.397926 3.294993 4.815492 4.233212 3.183768 23 O 4.232420 4.815052 3.295262 3.397538 4.595825 6 7 8 9 10 6 H 0.000000 7 C 3.857519 0.000000 8 H 4.741293 1.063466 0.000000 9 C 3.403635 1.342273 2.167823 0.000000 10 H 3.994059 2.167830 2.658562 1.063464 0.000000 11 H 2.422072 3.718062 4.420921 2.701238 2.572274 12 H 4.219118 2.701180 2.572630 3.718041 4.421230 13 C 3.465347 3.179906 3.375909 2.831504 2.692388 14 H 4.243867 3.296416 3.365198 2.779977 2.260419 15 H 3.835979 4.243538 4.407252 3.871377 3.666440 16 C 3.979885 2.831635 2.692412 3.180432 3.376815 17 H 4.873818 2.780660 2.260853 3.297755 3.367075 18 H 4.498085 3.871554 3.666782 4.243912 4.408070 19 C 2.941162 2.295352 3.323629 1.481495 2.226726 20 C 3.778101 1.481493 2.226732 2.295351 3.323610 21 O 3.139045 2.294799 3.293624 2.294802 3.293611 22 O 4.597100 2.438742 2.824317 3.458317 4.459287 23 O 3.183202 3.458320 4.459318 2.438739 2.824310 11 12 13 14 15 11 H 0.000000 12 H 4.862929 0.000000 13 C 2.218203 3.537352 0.000000 14 H 2.497720 4.196926 1.082025 0.000000 15 H 2.587766 4.200460 1.085390 1.736090 0.000000 16 C 3.537377 2.218225 1.561297 2.196332 2.166094 17 H 4.197434 2.497567 2.196316 2.339762 2.877289 18 H 4.199981 2.588025 2.166099 2.877698 2.250629 19 C 2.925022 4.437050 3.867549 3.999269 4.784991 20 C 4.437608 2.924338 4.304853 4.620427 5.296177 21 O 3.960258 3.959384 4.536280 4.859012 5.464290 22 O 5.549833 3.002017 5.235739 5.613377 6.185273 23 O 3.002759 5.549193 4.519067 4.586575 5.308181 16 17 18 19 20 16 C 0.000000 17 H 1.082024 0.000000 18 H 1.085391 1.736103 0.000000 19 C 4.305104 4.621445 5.296102 0.000000 20 C 3.867426 3.999476 4.784782 2.290006 0.000000 21 O 4.536246 4.859512 5.463954 1.393623 1.393626 22 O 4.518807 4.586379 5.307904 3.416983 1.190819 23 O 5.236010 5.614514 6.185123 1.190818 3.416988 21 22 23 21 O 0.000000 22 O 2.270071 0.000000 23 O 2.270068 4.479351 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272028 0.8860633 0.6683802 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.2418201104 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000106 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.614100962 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 8.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-02 2.81D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 1.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-08 1.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.26D-11 1.12D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.06D-13 7.99D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 468 with 72 vectors. 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 -0.000038354 -0.002000645 -0.000453813 2 6 0.008675296 -0.003425622 0.007831112 3 6 0.008673981 0.003423922 0.007824723 4 6 -0.000036972 0.001999529 -0.000455593 5 1 -0.000406519 -0.000010134 -0.000305290 6 1 -0.000406183 0.000010228 -0.000305037 7 6 -0.008315448 0.001396514 -0.008533147 8 1 0.000068117 0.000115968 0.000245559 9 6 -0.008314160 -0.001396252 -0.008530924 10 1 0.000068471 -0.000115964 0.000246097 11 1 0.000674994 0.000259295 0.000552082 12 1 0.000675112 -0.000259459 0.000552508 13 6 0.000379439 0.000176986 0.000644528 14 1 -0.000435075 0.000000405 0.000090915 15 1 0.000277222 -0.000082351 -0.000544067 16 6 0.000378354 -0.000176878 0.000639550 17 1 -0.000436120 0.000000331 0.000090102 18 1 0.000277710 0.000081482 -0.000545640 19 6 -0.001566817 -0.000395512 -0.000635531 20 6 -0.001566189 0.000396827 -0.000634551 21 8 -0.000401027 0.000000827 0.001445426 22 8 0.000888939 0.000039678 0.000391283 23 8 0.000885230 -0.000039174 0.000389708 ------------------------------------------------------------------- Cartesian Forces: Max 0.008675296 RMS 0.002967238 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 = 0.000005736 at pt 33 Maximum DWI gradient std dev = 0.015158007 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 0.82674 # 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 0.896997 -0.714236 1.416436 2 6 0 1.388154 -1.381599 0.359411 3 6 0 1.388669 1.381682 0.358655 4 6 0 0.897346 0.715056 1.416076 5 1 0 0.313741 -1.226799 2.155994 6 1 0 0.314417 1.228281 2.155435 7 6 0 -0.321786 -0.668271 -1.151558 8 1 0 0.163111 -1.329924 -1.827583 9 6 0 -0.321826 0.668243 -1.151609 10 1 0 0.162970 1.329886 -1.827712 11 1 0 1.213304 2.436806 0.261658 12 1 0 1.212342 -2.436690 0.262884 13 6 0 2.456994 0.780497 -0.531950 14 1 0 2.388761 1.168832 -1.539710 15 1 0 3.407468 1.124029 -0.135833 16 6 0 2.456978 -0.781276 -0.531172 17 1 0 2.389327 -1.170589 -1.538593 18 1 0 3.407208 -1.124437 -0.134144 19 6 0 -1.385289 1.144380 -0.235928 20 6 0 -1.385313 -1.144401 -0.235951 21 8 0 -1.925770 -0.000009 0.347253 22 8 0 -1.786197 -2.239700 0.002486 23 8 0 -1.786087 2.239689 0.002601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343098 0.000000 3 C 2.398648 2.763282 0.000000 4 C 1.429291 2.398624 1.343104 0.000000 5 H 1.072313 2.099056 3.345157 2.158443 0.000000 6 H 2.158446 3.345159 2.099039 1.072314 2.455080 7 C 2.842911 2.390766 3.067362 3.161111 3.414052 8 H 3.382503 2.507259 3.692484 3.904147 3.987758 9 C 3.160955 3.067421 2.390750 2.842812 3.864631 10 H 3.904065 3.692795 2.507034 3.382231 4.735957 11 H 3.370850 3.823657 1.073987 2.096887 4.221342 12 H 2.096897 1.073985 3.823641 3.370842 2.419749 13 C 2.909300 2.571304 1.515229 2.496316 3.980932 14 H 3.809213 3.333553 2.156219 3.341692 4.868572 15 H 3.477243 3.255928 2.094386 2.979328 4.511099 16 C 2.496240 1.515227 2.571277 2.909165 3.465952 17 H 3.341782 2.156222 3.333910 3.809427 4.238065 18 H 2.978879 2.094351 3.255454 3.476539 3.850292 19 C 3.375439 3.798288 2.846873 2.850238 3.772332 20 C 2.850328 2.846549 3.798635 3.375989 2.935128 21 O 3.101820 3.590409 3.590920 3.102206 3.129213 22 O 3.394971 3.307603 4.829186 4.234409 3.173847 23 O 4.233621 4.828753 3.307873 3.394588 4.589436 6 7 8 9 10 6 H 0.000000 7 C 3.864954 0.000000 8 H 4.736215 1.062976 0.000000 9 C 3.413940 1.336514 2.164434 0.000000 10 H 3.987320 2.164440 2.659809 1.062974 0.000000 11 H 2.419694 3.741014 4.433519 2.735281 2.587265 12 H 4.221378 2.735233 2.587638 3.740998 4.433831 13 C 3.466004 3.194442 3.375565 2.849284 2.691351 14 H 4.237987 3.297374 3.358597 2.783612 2.250118 15 H 3.850681 4.260443 4.405650 3.891937 3.664914 16 C 3.980797 2.849417 2.691379 3.194965 3.376461 17 H 4.868847 2.784287 2.250542 3.298699 3.360451 18 H 4.510300 3.892122 3.665259 4.260825 4.406466 19 C 2.935073 2.292405 3.324619 1.481936 2.228295 20 C 3.773251 1.481933 2.228301 2.292403 3.324602 21 O 3.129961 2.294727 3.295756 2.294729 3.295744 22 O 4.590714 2.438382 2.824296 3.454338 4.459912 23 O 3.173288 3.454344 4.459942 2.438381 2.824290 11 12 13 14 15 11 H 0.000000 12 H 4.873496 0.000000 13 C 2.218093 3.539945 0.000000 14 H 2.496875 4.199178 1.082146 0.000000 15 H 2.587613 4.201937 1.085506 1.735120 0.000000 16 C 3.539966 2.218116 1.561774 2.196525 2.165620 17 H 4.199671 2.496722 2.196508 2.339422 2.875694 18 H 4.201467 2.587871 2.165625 2.876096 2.248466 19 C 2.944595 4.452029 3.870811 3.992982 4.793846 20 C 4.452580 2.943918 4.307687 4.614593 5.303447 21 O 3.974818 3.973950 4.537709 4.852010 5.471769 22 O 5.561824 3.016263 5.235635 5.605955 6.189342 23 O 3.017003 5.561191 4.518708 4.577643 5.313838 16 17 18 19 20 16 C 0.000000 17 H 1.082145 0.000000 18 H 1.085507 1.735133 0.000000 19 C 4.307939 4.615598 5.303387 0.000000 20 C 3.870687 3.993178 4.793643 2.288781 0.000000 21 O 4.537675 4.852498 5.471447 1.393501 1.393504 22 O 4.518443 4.577436 5.313561 3.416074 1.190479 23 O 5.235909 5.607081 6.189213 1.190477 3.416079 21 22 23 21 O 0.000000 22 O 2.270366 0.000000 23 O 2.270362 4.479389 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2234956 0.8825057 0.6667256 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.2105202505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000121 0.000000 -0.000022 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.616217669 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 8.28D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-02 2.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-08 1.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.20D-11 1.16D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-13 8.12D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 468 with 72 vectors. 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 -0.000113162 -0.001884128 -0.000322478 2 6 0.009409680 -0.003568907 0.008301699 3 6 0.009409625 0.003567720 0.008296462 4 6 -0.000112492 0.001883627 -0.000324038 5 1 -0.000386857 -0.000018515 -0.000273640 6 1 -0.000386659 0.000018585 -0.000273449 7 6 -0.009083581 0.001223371 -0.009234059 8 1 -0.000056460 0.000080622 0.000079774 9 6 -0.009083131 -0.001222690 -0.009231758 10 1 -0.000056114 -0.000080441 0.000080336 11 1 0.000859191 0.000306696 0.000680129 12 1 0.000859175 -0.000306833 0.000680570 13 6 0.000748639 0.000193226 0.000834402 14 1 -0.000488459 -0.000016140 0.000115003 15 1 0.000328301 -0.000074728 -0.000620655 16 6 0.000747892 -0.000193771 0.000829624 17 1 -0.000489234 0.000016782 0.000114132 18 1 0.000328800 0.000073749 -0.000621923 19 6 -0.001958803 -0.000396526 -0.000938244 20 6 -0.001957603 0.000397407 -0.000937318 21 8 -0.000415248 0.000000455 0.001582014 22 8 0.000949869 -0.000030652 0.000592693 23 8 0.000946631 0.000031090 0.000590723 ------------------------------------------------------------------- Cartesian Forces: Max 0.009409680 RMS 0.003203721 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 = 0.000004075 at pt 45 Maximum DWI gradient std dev = 0.010103967 at pt 25 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 = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 1.10233 # 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 0.896866 -0.717110 1.415892 2 6 0 1.402463 -1.386819 0.372143 3 6 0 1.402978 1.386900 0.371380 4 6 0 0.897215 0.717930 1.415530 5 1 0 0.306966 -1.227322 2.151803 6 1 0 0.307645 1.228805 2.151246 7 6 0 -0.335814 -0.666027 -1.165565 8 1 0 0.162168 -1.330380 -1.828735 9 6 0 -0.335854 0.666000 -1.165612 10 1 0 0.162034 1.330347 -1.828855 11 1 0 1.229754 2.442443 0.274516 12 1 0 1.228791 -2.442328 0.275749 13 6 0 2.458332 0.780731 -0.530621 14 1 0 2.379958 1.168432 -1.538015 15 1 0 3.414339 1.123202 -0.146805 16 6 0 2.458316 -0.781511 -0.529850 17 1 0 2.380511 -1.170179 -1.536915 18 1 0 3.414089 -1.123628 -0.145135 19 6 0 -1.388429 1.143823 -0.237517 20 6 0 -1.388451 -1.143843 -0.237539 21 8 0 -1.926232 -0.000008 0.349040 22 8 0 -1.785153 -2.239793 0.003269 23 8 0 -1.785047 2.239783 0.003382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339235 0.000000 3 C 2.402918 2.773719 0.000000 4 C 1.435040 2.402893 1.339241 0.000000 5 H 1.072317 2.095887 3.347433 2.162058 0.000000 6 H 2.162062 3.347435 2.095870 1.072317 2.456127 7 C 2.861124 2.430164 3.098404 3.177695 3.425369 8 H 3.382822 2.526931 3.709950 3.906548 3.984504 9 C 3.177539 3.098468 2.430139 2.861022 3.873388 10 H 3.906461 3.710262 2.526693 3.382540 4.733742 11 H 3.375844 3.834397 1.074038 2.094383 4.224088 12 H 2.094392 1.074036 3.834381 3.375836 2.417763 13 C 2.910432 2.574512 1.514866 2.495703 3.981966 14 H 3.805312 3.336691 2.155924 3.335402 4.863300 15 H 3.488043 3.258398 2.093711 2.990159 4.523751 16 C 2.495634 1.514865 2.574482 2.910302 3.466745 17 H 3.335498 2.155926 3.337037 3.805529 4.231961 18 H 2.989729 2.093678 3.257930 3.487358 3.865345 19 C 3.379261 3.816401 2.867367 2.852738 3.769025 20 C 2.852825 2.867045 3.816742 3.379808 2.930933 21 O 3.101981 3.606104 3.606612 3.102367 3.121446 22 O 3.392240 3.320321 4.842787 4.235292 3.165164 23 O 4.234508 4.842359 3.320593 3.391862 4.584000 6 7 8 9 10 6 H 0.000000 7 C 3.873715 0.000000 8 H 4.734009 1.062613 0.000000 9 C 3.425257 1.332027 2.161780 0.000000 10 H 3.984059 2.161785 2.660726 1.062610 0.000000 11 H 2.417709 3.766619 4.449449 2.771434 2.607864 12 H 4.224123 2.771394 2.608250 3.766609 4.449765 13 C 3.466791 3.209909 3.378499 2.867726 2.694527 14 H 4.231876 3.298390 3.353680 2.786890 2.242764 15 H 3.865713 4.278185 4.407445 3.912921 3.667382 16 C 3.981838 2.867862 2.694560 3.210431 3.379388 17 H 4.863582 2.787561 2.243183 3.299706 3.355518 18 H 4.522975 3.913113 3.667731 4.278577 4.408262 19 C 2.930884 2.290159 3.325358 1.482427 2.229593 20 C 3.769947 1.482425 2.229601 2.290155 3.325343 21 O 3.122200 2.295002 3.297576 2.295003 3.297563 22 O 4.585279 2.437929 2.824063 3.451143 4.460282 23 O 3.164611 3.451151 4.460309 2.437929 2.824056 11 12 13 14 15 11 H 0.000000 12 H 4.884771 0.000000 13 C 2.217867 3.542614 0.000000 14 H 2.496266 4.201489 1.082265 0.000000 15 H 2.586565 4.203353 1.085611 1.734203 0.000000 16 C 3.542632 2.217890 1.562241 2.196545 2.165325 17 H 4.201971 2.496112 2.196527 2.338611 2.874161 18 H 4.202890 2.586821 2.165330 2.874558 2.246830 19 C 2.967065 4.469202 3.874961 3.986558 4.803669 20 C 4.469748 2.966393 4.311336 4.608552 5.311734 21 O 3.991412 3.990547 4.539576 4.844532 5.479887 22 O 5.575533 3.033006 5.236007 5.598188 6.194108 23 O 3.033746 5.574906 4.518878 4.568475 5.320050 16 17 18 19 20 16 C 0.000000 17 H 1.082264 0.000000 18 H 1.085612 1.734215 0.000000 19 C 4.311591 4.609550 5.311690 0.000000 20 C 3.874834 3.986746 4.803472 2.287666 0.000000 21 O 4.539543 4.845014 5.479576 1.393424 1.393428 22 O 4.518610 4.568261 5.319772 3.415293 1.190155 23 O 5.236285 5.599306 6.193998 1.190154 3.415297 21 22 23 21 O 0.000000 22 O 2.270704 0.000000 23 O 2.270700 4.479576 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2196329 0.8786953 0.6649577 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.0989392500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000137 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.618435215 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 8.02D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-08 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.17D-11 1.18D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-13 8.04D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 469 with 72 vectors. 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 -0.000156491 -0.001643707 -0.000183774 2 6 0.009542916 -0.003416376 0.008253669 3 6 0.009543605 0.003415600 0.008249397 4 6 -0.000156210 0.001643649 -0.000184977 5 1 -0.000332697 -0.000024692 -0.000223058 6 1 -0.000332584 0.000024746 -0.000222902 7 6 -0.009314104 0.000979203 -0.009374307 8 1 -0.000193323 0.000053156 -0.000087841 9 6 -0.009313988 -0.000978136 -0.009372116 10 1 -0.000193043 -0.000052927 -0.000087278 11 1 0.000994782 0.000323342 0.000771303 12 1 0.000994666 -0.000323459 0.000771738 13 6 0.001122019 0.000188559 0.000991093 14 1 -0.000506890 -0.000032102 0.000136626 15 1 0.000355316 -0.000059007 -0.000652981 16 6 0.001121478 -0.000189609 0.000986606 17 1 -0.000507482 0.000032652 0.000135740 18 1 0.000355806 0.000057971 -0.000654013 19 6 -0.002244277 -0.000357280 -0.001194989 20 6 -0.002242833 0.000357908 -0.001194183 21 8 -0.000394649 0.000000207 0.001582301 22 8 0.000930520 -0.000100136 0.000778060 23 8 0.000927463 0.000100437 0.000775887 ------------------------------------------------------------------- Cartesian Forces: Max 0.009543605 RMS 0.003246205 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 = 0.000002727 at pt 45 Maximum DWI gradient std dev = 0.007405468 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 1.37792 # 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 0.896676 -0.719544 1.415596 2 6 0 1.416707 -1.391695 0.384521 3 6 0 1.417223 1.391776 0.383752 4 6 0 0.897025 0.720364 1.415232 5 1 0 0.301387 -1.227893 2.148457 6 1 0 0.302068 1.229376 2.147903 7 6 0 -0.349911 -0.664283 -1.179565 8 1 0 0.158502 -1.330715 -1.832253 9 6 0 -0.349950 0.664259 -1.179608 10 1 0 0.158374 1.330687 -1.832364 11 1 0 1.248234 2.448236 0.288725 12 1 0 1.247267 -2.448123 0.289966 13 6 0 2.460207 0.780942 -0.529065 14 1 0 2.371016 1.167812 -1.536006 15 1 0 3.421619 1.122686 -0.158059 16 6 0 2.460190 -0.781724 -0.528301 17 1 0 2.371560 -1.169551 -1.534923 18 1 0 3.421379 -1.123131 -0.156404 19 6 0 -1.391933 1.143337 -0.239445 20 6 0 -1.391952 -1.143356 -0.239466 21 8 0 -1.926664 -0.000008 0.350773 22 8 0 -1.784161 -2.239956 0.004245 23 8 0 -1.784058 2.239947 0.004355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336164 0.000000 3 C 2.406936 2.783471 0.000000 4 C 1.439908 2.406912 1.336170 0.000000 5 H 1.072321 2.093380 3.349916 2.165204 0.000000 6 H 2.165207 3.349918 2.093364 1.072322 2.457269 7 C 2.879564 2.469095 3.129552 3.194537 3.437670 8 H 3.386288 2.549683 3.729210 3.911329 3.984600 9 C 3.194381 3.129620 2.469064 2.879460 3.883362 10 H 3.911238 3.729523 2.549432 3.385997 4.734313 11 H 3.380571 3.844818 1.074102 2.092344 4.227179 12 H 2.092353 1.074100 3.844802 3.380562 2.416121 13 C 2.911665 2.577573 1.514651 2.495495 3.983094 14 H 3.801019 3.339192 2.155308 3.329064 4.857781 15 H 3.499362 3.261315 2.093698 3.001779 4.536637 16 C 2.495431 1.514650 2.577541 2.911541 3.467640 17 H 3.329166 2.155309 3.339531 3.801242 4.225672 18 H 3.001365 2.093666 3.260853 3.498696 3.880426 19 C 3.383373 3.834602 2.888157 2.855904 3.767246 20 C 2.855987 2.887836 3.834939 3.383916 2.928604 21 O 3.102068 3.621610 3.622117 3.102455 3.115057 22 O 3.389756 3.333123 4.856167 4.235934 3.157757 23 O 4.235153 4.855743 3.333397 3.389382 4.579538 6 7 8 9 10 6 H 0.000000 7 C 3.883692 0.000000 8 H 4.734587 1.062364 0.000000 9 C 3.437560 1.328542 2.159720 0.000000 10 H 3.984148 2.159724 2.661402 1.062361 0.000000 11 H 2.416069 3.794432 4.468392 2.809407 2.633577 12 H 4.227213 2.809374 2.633975 3.794427 4.468711 13 C 3.467681 3.226234 3.384558 2.886833 2.701711 14 H 4.225579 3.299555 3.350465 2.790026 2.238335 15 H 3.880778 4.296646 4.412486 3.934267 3.673599 16 C 3.982973 2.886971 2.701749 3.226756 3.385442 17 H 4.858071 2.790695 2.238751 3.300868 3.352292 18 H 4.535881 3.934466 3.673952 4.297049 4.413305 19 C 2.928561 2.288477 3.325931 1.482953 2.230682 20 C 3.768168 1.482952 2.230691 2.288472 3.325917 21 O 3.115816 2.295506 3.299136 2.295505 3.299124 22 O 4.580817 2.437463 2.823718 3.448613 4.460501 23 O 3.157209 3.448622 4.460526 2.437463 2.823708 11 12 13 14 15 11 H 0.000000 12 H 4.896359 0.000000 13 C 2.217550 3.545263 0.000000 14 H 2.495951 4.203805 1.082384 0.000000 15 H 2.584628 4.204665 1.085701 1.733361 0.000000 16 C 3.545279 2.217573 1.562665 2.196386 2.165225 17 H 4.204276 2.495796 2.196368 2.337364 2.872756 18 H 4.204207 2.584881 2.165230 2.873149 2.245817 19 C 2.992023 4.488234 3.879973 3.980132 4.814284 20 C 4.488774 2.991353 4.315775 4.602439 5.320905 21 O 4.009703 4.008841 4.541875 4.836713 5.488486 22 O 5.590660 3.051971 5.236879 5.590237 6.199503 23 O 3.052710 5.590036 4.519625 4.559257 5.326699 16 17 18 19 20 16 C 0.000000 17 H 1.082383 0.000000 18 H 1.085703 1.733374 0.000000 19 C 4.316033 4.603433 5.320878 0.000000 20 C 3.879845 3.980316 4.814089 2.286693 0.000000 21 O 4.541842 4.837190 5.488186 1.393389 1.393393 22 O 4.519353 4.559037 5.326419 3.414660 1.189855 23 O 5.237160 5.591352 6.199411 1.189854 3.414664 21 22 23 21 O 0.000000 22 O 2.271069 0.000000 23 O 2.271066 4.479903 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2156872 0.8746563 0.6630902 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9252551459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000153 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.620650896 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.78D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.68D-06 1.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-08 1.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.16D-11 1.20D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-13 8.00D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 470 with 72 vectors. 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 -0.000154024 -0.001373905 -0.000069066 2 6 0.009299351 -0.003087450 0.007908853 3 6 0.009300466 0.003086981 0.007905439 4 6 -0.000153963 0.001374174 -0.000069920 5 1 -0.000265456 -0.000028940 -0.000168858 6 1 -0.000265399 0.000028979 -0.000168728 7 6 -0.009214516 0.000749881 -0.009165999 8 1 -0.000315042 0.000033368 -0.000232467 9 6 -0.009214528 -0.000748530 -0.009163959 10 1 -0.000314806 -0.000033114 -0.000231936 11 1 0.001077684 0.000313649 0.000824561 12 1 0.001077503 -0.000313749 0.000824975 13 6 0.001455220 0.000168343 0.001111551 14 1 -0.000497852 -0.000045108 0.000155108 15 1 0.000362738 -0.000040295 -0.000649361 16 6 0.001454804 -0.000169780 0.001107396 17 1 -0.000498316 0.000045571 0.000154240 18 1 0.000363198 0.000039249 -0.000650209 19 6 -0.002420938 -0.000296769 -0.001380160 20 6 -0.002419422 0.000297243 -0.001379496 21 8 -0.000360482 0.000000045 0.001479015 22 8 0.000853403 -0.000155351 0.000930635 23 8 0.000850377 0.000155509 0.000928386 ------------------------------------------------------------------- Cartesian Forces: Max 0.009300466 RMS 0.003171185 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= -0.0001112178 Current lowest Hessian eigenvalue = 0.0000027527 Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001748 at pt 45 Maximum DWI gradient std dev = 0.005849174 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 1.65353 # 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 0.896498 -0.721599 1.415490 2 6 0 1.430833 -1.396148 0.396556 3 6 0 1.431351 1.396228 0.395782 4 6 0 0.896847 0.722419 1.415125 5 1 0 0.296968 -1.228508 2.145893 6 1 0 0.297650 1.229993 2.145341 7 6 0 -0.364088 -0.662923 -1.193523 8 1 0 0.152414 -1.330951 -1.837925 9 6 0 -0.364128 0.662901 -1.193563 10 1 0 0.152291 1.330929 -1.838028 11 1 0 1.268369 2.453990 0.304041 12 1 0 1.267399 -2.453879 0.305289 13 6 0 2.462609 0.781119 -0.527286 14 1 0 2.362122 1.167006 -1.533668 15 1 0 3.429181 1.122488 -0.169355 16 6 0 2.462591 -0.781903 -0.526529 17 1 0 2.362659 -1.168738 -1.532600 18 1 0 3.428950 -1.122953 -0.167713 19 6 0 -1.395747 1.142931 -0.241661 20 6 0 -1.395764 -1.142949 -0.241681 21 8 0 -1.927072 -0.000008 0.352400 22 8 0 -1.783248 -2.240177 0.005406 23 8 0 -1.783148 2.240167 0.005513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333701 0.000000 3 C 2.410614 2.792376 0.000000 4 C 1.444018 2.410591 1.333706 0.000000 5 H 1.072325 2.091395 3.352455 2.167947 0.000000 6 H 2.167951 3.352457 2.091379 1.072326 2.458501 7 C 2.898184 2.507531 3.160632 3.211569 3.450882 8 H 3.392593 2.575172 3.750018 3.918271 3.987757 9 C 3.211414 3.160703 2.507496 2.898078 3.894412 10 H 3.918175 3.750331 2.574911 3.392293 4.737434 11 H 3.384962 3.854674 1.074169 2.090663 4.230465 12 H 2.090672 1.074167 3.854658 3.384954 2.414765 13 C 2.912944 2.580414 1.514565 2.495600 3.984281 14 H 3.796369 3.341080 2.154450 3.322660 4.852063 15 H 3.510965 3.264533 2.094192 3.013859 4.549540 16 C 2.495541 1.514565 2.580381 2.912827 3.468605 17 H 3.322770 2.154451 3.341414 3.796599 4.219238 18 H 3.013459 2.094161 3.264077 3.510317 3.895283 19 C 3.387773 3.852764 2.909119 2.859678 3.766885 20 C 2.859758 2.908798 3.853097 3.388314 2.927998 21 O 3.102161 3.636850 3.637357 3.102548 3.110014 22 O 3.387544 3.345997 4.869238 4.236413 3.151580 23 O 4.235635 4.868817 3.346274 3.387173 4.576005 6 7 8 9 10 6 H 0.000000 7 C 3.894745 0.000000 8 H 4.737714 1.062211 0.000000 9 C 3.450772 1.325824 2.158116 0.000000 10 H 3.987298 2.158120 2.661881 1.062208 0.000000 11 H 2.414715 3.823972 4.489894 2.848836 2.663711 12 H 4.230498 2.848809 2.664118 3.823971 4.490217 13 C 3.468641 3.243354 3.393466 2.906604 2.712546 14 H 4.219137 3.300994 3.348906 2.793248 2.236708 15 H 3.895621 4.315728 4.420486 3.955935 3.683196 16 C 3.984166 2.906743 2.712588 3.243877 3.394345 17 H 4.852363 2.793917 2.237122 3.302305 3.350724 18 H 4.548804 3.956142 3.683552 4.316143 4.421311 19 C 2.927960 2.287240 3.326403 1.483504 2.231625 20 C 3.767808 1.483503 2.231635 2.287235 3.326390 21 O 3.110776 2.296138 3.300485 2.296137 3.300472 22 O 4.577284 2.437042 2.823358 3.446634 4.460645 23 O 3.151038 3.446643 4.460668 2.437041 2.823346 11 12 13 14 15 11 H 0.000000 12 H 4.907869 0.000000 13 C 2.217163 3.547804 0.000000 14 H 2.495956 4.206065 1.082502 0.000000 15 H 2.581881 4.205828 1.085776 1.732613 0.000000 16 C 3.547818 2.217185 1.563022 2.196057 2.165312 17 H 4.206528 2.495800 2.196039 2.335745 2.871520 18 H 4.205375 2.582131 2.165317 2.871910 2.245442 19 C 3.018970 4.508718 3.885795 3.973844 4.825513 20 C 4.509255 3.018302 4.320954 4.596393 5.330810 21 O 4.029303 4.028442 4.544591 4.828702 5.497425 22 O 5.606848 3.072791 5.238252 5.582269 6.205439 23 O 3.073532 5.606226 4.520968 4.550167 5.333682 16 17 18 19 20 16 C 0.000000 17 H 1.082501 0.000000 18 H 1.085778 1.732625 0.000000 19 C 4.321216 4.597385 5.330797 0.000000 20 C 3.885665 3.974025 4.825322 2.285880 0.000000 21 O 4.544559 4.829177 5.497135 1.393386 1.393390 22 O 4.520693 4.549943 5.333401 3.414179 1.189582 23 O 5.238538 5.583381 6.205365 1.189581 3.414183 21 22 23 21 O 0.000000 22 O 2.271441 0.000000 23 O 2.271438 4.480344 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117220 0.8704127 0.6611357 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.7063412907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000168 0.000000 -0.000021 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.622802633 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.57D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 2.60D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-06 1.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-08 1.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.17D-11 1.21D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-13 7.92D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.80D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 470 with 72 vectors. 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 -0.000107020 -0.001121419 0.000017733 2 6 0.008840151 -0.002678484 0.007407024 3 6 0.008841501 0.002678232 0.007404349 4 6 -0.000107071 0.001121914 0.000017178 5 1 -0.000198722 -0.000031292 -0.000119839 6 1 -0.000198699 0.000031321 -0.000119731 7 6 -0.008923282 0.000561452 -0.008757741 8 1 -0.000410706 0.000020485 -0.000344156 9 6 -0.008923307 -0.000559910 -0.008755856 10 1 -0.000410500 -0.000020225 -0.000343667 11 1 0.001111855 0.000285180 0.000843264 12 1 0.001111637 -0.000285264 0.000843647 13 6 0.001726884 0.000140140 0.001199628 14 1 -0.000469163 -0.000054164 0.000170063 15 1 0.000356409 -0.000022553 -0.000619634 16 6 0.001726539 -0.000141856 0.001195829 17 1 -0.000469533 0.000054549 0.000169238 18 1 0.000356831 0.000021532 -0.000620335 19 6 -0.002502301 -0.000230199 -0.001489698 20 6 -0.002500809 0.000230582 -0.001489181 21 8 -0.000328808 -0.000000056 0.001308002 22 8 0.000740594 -0.000189608 0.001043059 23 8 0.000737518 0.000189644 0.001040823 ------------------------------------------------------------------- Cartesian Forces: Max 0.008923307 RMS 0.003030026 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 = 0.000001079 at pt 45 Maximum DWI gradient std dev = 0.004860915 at pt 71 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 1.92915 # 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 0.896402 -0.723334 1.415536 2 6 0 1.444812 -1.400138 0.408259 3 6 0 1.445332 1.400218 0.407481 4 6 0 0.896751 0.724155 1.415170 5 1 0 0.293618 -1.229161 2.144012 6 1 0 0.294300 1.230646 2.143462 7 6 0 -0.378370 -0.661853 -1.207424 8 1 0 0.144222 -1.331100 -1.845497 9 6 0 -0.378410 0.661833 -1.207461 10 1 0 0.144103 1.331083 -1.845591 11 1 0 1.289760 2.459536 0.320190 12 1 0 1.288786 -2.459427 0.321445 13 6 0 2.465519 0.781255 -0.525288 14 1 0 2.353447 1.166052 -1.530990 15 1 0 3.436931 1.122584 -0.180480 16 6 0 2.465501 -0.782042 -0.524536 17 1 0 2.353977 -1.167779 -1.529939 18 1 0 3.436709 -1.123068 -0.178850 19 6 0 -1.399821 1.142605 -0.244111 20 6 0 -1.399835 -1.142622 -0.244130 21 8 0 -1.927470 -0.000008 0.353876 22 8 0 -1.782438 -2.240438 0.006736 23 8 0 -1.782343 2.240428 0.006840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331700 0.000000 3 C 2.413912 2.800357 0.000000 4 C 1.447489 2.413890 1.331705 0.000000 5 H 1.072328 2.089814 3.354940 2.170352 0.000000 6 H 2.170355 3.354942 2.089799 1.072329 2.459807 7 C 2.916974 2.545483 3.191543 3.228769 3.464900 8 H 3.401395 2.603020 3.772121 3.927126 3.993607 9 C 3.228614 3.191616 2.545444 2.916867 3.906386 10 H 3.927026 3.772433 2.602751 3.401088 4.742799 11 H 3.388979 3.863791 1.074233 2.089254 4.233807 12 H 2.089262 1.074231 3.863776 3.388970 2.413641 13 C 2.914226 2.582989 1.514581 2.495931 3.985486 14 H 3.791408 3.342400 2.153411 3.316187 4.846193 15 H 3.522637 3.267917 2.095053 3.026113 4.562279 16 C 2.495876 1.514581 2.582956 2.914115 3.469603 17 H 3.316305 2.153412 3.342729 3.791647 4.212691 18 H 3.025725 2.095022 3.267467 3.522005 3.909727 19 C 3.392461 3.870796 2.930159 2.864010 3.767777 20 C 2.864088 2.929837 3.871126 3.392999 2.928907 21 O 3.102350 3.651794 3.652301 3.102738 3.106225 22 O 3.385633 3.358938 4.881954 4.236810 3.146528 23 O 4.236034 4.881535 3.359219 3.385265 4.573311 6 7 8 9 10 6 H 0.000000 7 C 3.906721 0.000000 8 H 4.743085 1.062135 0.000000 9 C 3.464790 1.323687 2.156854 0.000000 10 H 3.993143 2.156857 2.662183 1.062132 0.000000 11 H 2.413594 3.854780 4.513466 2.889332 2.697506 12 H 4.233838 2.889311 2.697922 3.854784 4.513791 13 C 3.469636 3.261223 3.404911 2.927039 2.726625 14 H 4.212583 3.302840 3.348933 2.796775 2.237724 15 H 3.910053 4.335361 4.431115 3.977915 3.695779 16 C 3.985379 2.927180 2.726671 3.261747 3.405785 17 H 4.846502 2.797445 2.238139 3.304151 3.350745 18 H 4.561561 3.978129 3.696141 4.335787 4.431945 19 C 2.928873 2.286351 3.326818 1.484070 2.232479 20 C 3.768699 1.484070 2.232490 2.286345 3.326806 21 O 3.106990 2.296825 3.301659 2.296822 3.301647 22 O 4.574589 2.436703 2.823063 3.445105 4.460767 23 O 3.145991 3.445114 4.460787 2.436702 2.823048 11 12 13 14 15 11 H 0.000000 12 H 4.918963 0.000000 13 C 2.216725 3.550166 0.000000 14 H 2.496276 4.208220 1.082620 0.000000 15 H 2.578460 4.206811 1.085836 1.731966 0.000000 16 C 3.550177 2.216745 1.563298 2.195581 2.165561 17 H 4.208675 2.496119 2.195563 2.333831 2.870469 18 H 4.206362 2.578705 2.165566 2.870856 2.245653 19 C 3.047391 4.530241 3.892363 3.967824 4.837212 20 C 4.530775 3.046725 4.326814 4.590546 5.341304 21 O 4.049822 4.048961 4.547709 4.820650 5.506591 22 O 5.623736 3.095063 5.240117 5.574434 6.211826 23 O 3.095806 5.623117 4.522906 4.541361 5.340926 16 17 18 19 20 16 C 0.000000 17 H 1.082619 0.000000 18 H 1.085837 1.731978 0.000000 19 C 4.327079 4.591538 5.341306 0.000000 20 C 3.892232 3.968003 4.837024 2.285227 0.000000 21 O 4.547678 4.821124 5.506312 1.393401 1.393404 22 O 4.522627 4.541134 5.340642 3.413839 1.189335 23 O 5.240407 5.575545 6.211770 1.189334 3.413844 21 22 23 21 O 0.000000 22 O 2.271798 0.000000 23 O 2.271795 4.480866 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2077868 0.8659857 0.6591037 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4559918436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000181 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.624854669 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.37D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 2.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-06 1.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.18D-11 1.22D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-13 7.81D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.77D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 470 with 72 vectors. 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 -0.000023804 -0.000904325 0.000082265 2 6 0.008270789 -0.002255853 0.006833435 3 6 0.008272259 0.002255743 0.006831378 4 6 -0.000023891 0.000904965 0.000081947 5 1 -0.000139583 -0.000031786 -0.000079831 6 1 -0.000139579 0.000031810 -0.000079741 7 6 -0.008527161 0.000415131 -0.008245465 8 1 -0.000479093 0.000012877 -0.000422639 9 6 -0.008527145 -0.000413477 -0.008243722 10 1 -0.000478908 -0.000012621 -0.000422195 11 1 0.001105398 0.000245981 0.000833222 12 1 0.001105161 -0.000246053 0.000833565 13 6 0.001932376 0.000110696 0.001261240 14 1 -0.000427801 -0.000059326 0.000181315 15 1 0.000341646 -0.000007950 -0.000572983 16 6 0.001932067 -0.000112591 0.001257812 17 1 -0.000428103 0.000059641 0.000180548 18 1 0.000342022 0.000006977 -0.000573564 19 6 -0.002508854 -0.000167698 -0.001533348 20 6 -0.002507439 0.000168033 -0.001532972 21 8 -0.000308680 -0.000000115 0.001102264 22 8 0.000610742 -0.000202167 0.001114813 23 8 0.000607581 0.000202109 0.001112653 ------------------------------------------------------------------- Cartesian Forces: Max 0.008527161 RMS 0.002855239 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 = 0.000000635 at pt 45 Maximum DWI gradient std dev = 0.004296549 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.20478 # 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 0.896455 -0.724804 1.415707 2 6 0 1.458629 -1.403662 0.419638 3 6 0 1.459152 1.403742 0.418858 4 6 0 0.896804 0.725627 1.415341 5 1 0 0.291216 -1.229836 2.142702 6 1 0 0.291898 1.231321 2.142153 7 6 0 -0.392780 -0.661004 -1.221261 8 1 0 0.134215 -1.331169 -1.854707 9 6 0 -0.392820 0.660987 -1.221295 10 1 0 0.134100 1.331158 -1.854793 11 1 0 1.312014 2.464746 0.336895 12 1 0 1.311034 -2.464638 0.338157 13 6 0 2.468914 0.781352 -0.523068 14 1 0 2.345138 1.164989 -1.527969 15 1 0 3.444804 1.122931 -0.191259 16 6 0 2.468895 -0.782143 -0.522322 17 1 0 2.345663 -1.166711 -1.526934 18 1 0 3.444590 -1.123434 -0.189639 19 6 0 -1.404112 1.142352 -0.246744 20 6 0 -1.404124 -1.142369 -0.246763 21 8 0 -1.927877 -0.000008 0.355171 22 8 0 -1.781750 -2.240720 0.008216 23 8 0 -1.781658 2.240711 0.008318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330053 0.000000 3 C 2.416825 2.807404 0.000000 4 C 1.450431 2.416804 1.330058 0.000000 5 H 1.072330 2.088544 3.357297 2.172470 0.000000 6 H 2.172473 3.357298 2.088529 1.072331 2.461157 7 C 2.935949 2.582983 3.222238 3.246142 3.479606 8 H 3.412375 2.632864 3.795299 3.937660 4.001774 9 C 3.245986 3.222313 2.582941 2.935840 3.919131 10 H 3.937555 3.795610 2.632588 3.412061 4.750088 11 H 3.392603 3.872070 1.074289 2.088057 4.237087 12 H 2.088064 1.074287 3.872056 3.392595 2.412705 13 C 2.915473 2.585278 1.514666 2.496410 3.986675 14 H 3.786190 3.343209 2.152234 3.309650 4.840207 15 H 3.534197 3.271354 2.096166 3.038309 4.574713 16 C 2.496360 1.514666 2.585245 2.915369 3.470600 17 H 3.309777 2.152236 3.343536 3.786438 4.206062 18 H 3.037932 2.096136 3.270910 3.533581 3.923633 19 C 3.397444 3.888642 2.951208 2.868867 3.769730 20 C 2.868942 2.950884 3.888969 3.397980 2.931104 21 O 3.102727 3.666445 3.666952 3.103116 3.103565 22 O 3.384053 3.371941 4.894300 4.237200 3.142467 23 O 4.236427 4.893884 3.372226 3.383689 4.571334 6 7 8 9 10 6 H 0.000000 7 C 3.919468 0.000000 8 H 4.750380 1.062120 0.000000 9 C 3.479497 1.321992 2.155844 0.000000 10 H 4.001305 2.155847 2.662326 1.062117 0.000000 11 H 2.412661 3.886449 4.538645 2.930522 2.734227 12 H 4.237116 2.930505 2.734650 3.886456 4.538972 13 C 3.470630 3.279810 3.418600 2.948139 2.743562 14 H 4.205947 3.305225 3.350484 2.800799 2.241230 15 H 3.923949 4.355499 4.444059 4.000215 3.710992 16 C 3.986575 2.948282 2.743612 3.280335 3.419471 17 H 4.840527 2.801472 2.241647 3.306536 3.352290 18 H 4.574012 4.000436 3.711359 4.355937 4.444896 19 C 2.931074 2.285732 3.327206 1.484646 2.233286 20 C 3.770652 1.484646 2.233298 2.285726 3.327195 21 O 3.104332 2.297515 3.302692 2.297512 3.302680 22 O 4.572611 2.436464 2.822887 3.443942 4.460897 23 O 3.141935 3.443951 4.460914 2.436462 2.822871 11 12 13 14 15 11 H 0.000000 12 H 4.929385 0.000000 13 C 2.216251 3.552302 0.000000 14 H 2.496884 4.210225 1.082739 0.000000 15 H 2.574531 4.207601 1.085880 1.731424 0.000000 16 C 3.552311 2.216271 1.563495 2.194986 2.165942 17 H 4.210673 2.496725 2.194969 2.331700 2.869599 18 H 4.207155 2.574773 2.165948 2.869983 2.246365 19 C 3.076800 4.552418 3.899616 3.962187 4.849272 20 C 4.552949 3.076136 4.333298 4.585014 5.352267 21 O 4.070902 4.070041 4.551219 4.812701 5.515911 22 O 5.640995 3.118383 5.242454 5.566860 6.218585 23 O 3.119129 5.640377 4.525424 4.532968 5.348380 16 17 18 19 20 16 C 0.000000 17 H 1.082739 0.000000 18 H 1.085882 1.731436 0.000000 19 C 4.333567 4.586008 5.352285 0.000000 20 C 3.899483 3.962364 4.849087 2.284721 0.000000 21 O 4.551190 4.813175 5.515641 1.393420 1.393424 22 O 4.525141 4.532739 5.348093 3.413619 1.189114 23 O 5.242750 5.567971 6.218547 1.189113 3.413624 21 22 23 21 O 0.000000 22 O 2.272118 0.000000 23 O 2.272116 4.481431 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2039178 0.8613925 0.6570004 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.1845042582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000191 0.000000 -0.000012 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.626787960 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-02 2.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 1.71D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.20D-11 1.22D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.69D-13 7.68D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 470 with 72 vectors. 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 0.000085128 -0.000725917 0.000131558 2 6 0.007655913 -0.001859200 0.006238829 3 6 0.007657438 0.001859171 0.006237272 4 6 0.000085059 0.000726635 0.000131416 5 1 -0.000090626 -0.000030629 -0.000049395 6 1 -0.000090630 0.000030651 -0.000049318 7 6 -0.008078518 0.000304081 -0.007687965 8 1 -0.000523536 0.000008808 -0.000472255 9 6 -0.008078437 -0.000302382 -0.007686352 10 1 -0.000523367 -0.000008563 -0.000471855 11 1 0.001067736 0.000202887 0.000801137 12 1 0.001067490 -0.000202949 0.000801436 13 6 0.002076581 0.000084568 0.001301901 14 1 -0.000379390 -0.000061230 0.000188889 15 1 0.000322477 0.000002881 -0.000516862 16 6 0.002076287 -0.000086556 0.001298853 17 1 -0.000379638 0.000061486 0.000188189 18 1 0.000322808 -0.000003788 -0.000517345 19 6 -0.002461931 -0.000114689 -0.001526445 20 6 -0.002460620 0.000115000 -0.001526196 21 8 -0.000303055 -0.000000144 0.000888216 22 8 0.000478044 -0.000196119 0.001149166 23 8 0.000474790 0.000195998 0.001147126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008078518 RMS 0.002666560 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 = 0.000000347 at pt 33 Maximum DWI gradient std dev = 0.004026235 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.48041 # 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 0.896719 -0.726056 1.415992 2 6 0 1.472276 -1.406739 0.430702 3 6 0 1.472802 1.406819 0.429919 4 6 0 0.897068 0.726880 1.415625 5 1 0 0.289640 -1.230513 2.141850 6 1 0 0.290322 1.231999 2.141303 7 6 0 -0.407341 -0.660325 -1.235035 8 1 0 0.122637 -1.331167 -1.865319 9 6 0 -0.407381 0.660311 -1.235066 10 1 0 0.122526 1.331162 -1.865396 11 1 0 1.334767 2.469534 0.353897 12 1 0 1.333782 -2.469427 0.355166 13 6 0 2.472770 0.781414 -0.520624 14 1 0 2.337320 1.163851 -1.524607 15 1 0 3.452762 1.123478 -0.201553 16 6 0 2.472750 -0.782208 -0.519883 17 1 0 2.337841 -1.165569 -1.523587 18 1 0 3.452555 -1.124001 -0.199940 19 6 0 -1.408586 1.142164 -0.249518 20 6 0 -1.408596 -1.142180 -0.249537 21 8 0 -1.928316 -0.000009 0.356267 22 8 0 -1.781192 -2.241006 0.009827 23 8 0 -1.781105 2.240997 0.009926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328681 0.000000 3 C 2.419374 2.813558 0.000000 4 C 1.452937 2.419353 1.328685 0.000000 5 H 1.072330 2.087514 3.359480 2.174341 0.000000 6 H 2.174345 3.359481 2.087500 1.072331 2.462512 7 C 2.955137 2.620071 3.252705 3.263712 3.494889 8 H 3.425254 2.664385 3.819376 3.949671 4.011911 9 C 3.263556 3.252782 2.620026 2.955027 3.932508 10 H 3.949561 3.819685 2.664103 3.424934 4.759005 11 H 3.395840 3.879472 1.074335 2.087029 4.240214 12 H 2.087036 1.074333 3.879459 3.395832 2.411925 13 C 2.916657 2.587281 1.514793 2.496973 3.987816 14 H 3.780768 3.343571 2.150952 3.303065 4.834138 15 H 3.545502 3.274762 2.097446 3.050267 4.586737 16 C 2.496926 1.514794 2.587250 2.916559 3.471567 17 H 3.303199 2.150955 3.343898 3.781026 4.199378 18 H 3.049901 2.097416 3.274323 3.544901 3.936923 19 C 3.402734 3.906273 2.972217 2.874231 3.772560 20 C 2.874304 2.971892 3.906598 3.403268 2.934372 21 O 3.103383 3.680823 3.681330 3.103772 3.101899 22 O 3.382837 3.384995 4.906281 4.237652 3.139262 23 O 4.236882 4.905866 3.385286 3.382477 4.569953 6 7 8 9 10 6 H 0.000000 7 C 3.932846 0.000000 8 H 4.759302 1.062150 0.000000 9 C 3.494779 1.320636 2.155023 0.000000 10 H 4.011437 2.155026 2.662329 1.062148 0.000000 11 H 2.411883 3.918630 4.565031 2.972065 2.773208 12 H 4.240242 2.972052 2.773637 3.918641 4.565360 13 C 3.471594 3.299096 3.434288 2.969909 2.763021 14 H 4.199255 3.308268 3.353509 2.805489 2.247097 15 H 3.937229 4.376121 4.459051 4.022856 3.728536 16 C 3.987724 2.970054 2.763076 3.299622 3.435156 17 H 4.834468 2.806164 2.247517 3.309581 3.355312 18 H 4.586052 4.023085 3.728909 4.376569 4.459895 19 C 2.934346 2.285323 3.327585 1.485227 2.234074 20 C 3.773481 1.485228 2.234087 2.285317 3.327575 21 O 3.102668 2.298179 3.303609 2.298175 3.303597 22 O 4.571228 2.436330 2.822861 3.443075 4.461053 23 O 3.138735 3.443083 4.461068 2.436327 2.822843 11 12 13 14 15 11 H 0.000000 12 H 4.938961 0.000000 13 C 2.215759 3.554191 0.000000 14 H 2.497739 4.212048 1.082861 0.000000 15 H 2.570271 4.208204 1.085909 1.730986 0.000000 16 C 3.554198 2.215777 1.563623 2.194302 2.166425 17 H 4.212490 2.497577 2.194284 2.329420 2.868895 18 H 4.207761 2.570509 2.166431 2.869278 2.247479 19 C 3.106768 4.574911 3.907501 3.957037 4.861621 20 C 4.575440 3.106105 4.340358 4.579899 5.363610 21 O 4.092231 4.091370 4.555120 4.804988 5.525340 22 O 5.658337 3.142371 5.245246 5.559649 6.225650 23 O 3.143121 5.657721 4.528501 4.525093 5.356019 16 17 18 19 20 16 C 0.000000 17 H 1.082860 0.000000 18 H 1.085911 1.730998 0.000000 19 C 4.340631 4.580895 5.363642 0.000000 20 C 3.907367 3.957214 4.861438 2.284344 0.000000 21 O 4.555092 4.805463 5.525079 1.393432 1.393435 22 O 4.528213 4.524860 5.355727 3.413493 1.188914 23 O 5.245546 5.560762 6.225629 1.188914 3.413498 21 22 23 21 O 0.000000 22 O 2.272386 0.000000 23 O 2.272384 4.482003 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001386 0.8566468 0.6548294 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8990274272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000197 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.628593974 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 7.02D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 2.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-06 1.74D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.21D-11 1.21D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.66D-13 7.50D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 470 with 72 vectors. 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 0.000209426 -0.000582804 0.000171400 2 6 0.007033320 -0.001508213 0.005652593 3 6 0.007034865 0.001508224 0.005651434 4 6 0.000209413 0.000583552 0.000171385 5 1 -0.000051760 -0.000028198 -0.000027388 6 1 -0.000051761 0.000028221 -0.000027320 7 6 -0.007608575 0.000220479 -0.007119999 8 1 -0.000548728 0.000006850 -0.000498690 9 6 -0.007608424 -0.000218786 -0.007118505 10 1 -0.000548570 -0.000006619 -0.000498331 11 1 0.001007996 0.000160866 0.000753512 12 1 0.001007749 -0.000160920 0.000753767 13 6 0.002168317 0.000063916 0.001325818 14 1 -0.000328074 -0.000060704 0.000192962 15 1 0.000301618 0.000010239 -0.000456737 16 6 0.002168032 -0.000065927 0.001323153 17 1 -0.000328278 0.000060908 0.000192334 18 1 0.000301905 -0.000011072 -0.000457134 19 6 -0.002380006 -0.000073004 -0.001484529 20 6 -0.002378807 0.000073306 -0.001484392 21 8 -0.000310715 -0.000000156 0.000684458 22 8 0.000352194 -0.000176570 0.001151049 23 8 0.000348864 0.000176411 0.001149160 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608575 RMS 0.002475587 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 = 0.000000162 at pt 33 Maximum DWI gradient std dev = 0.003934587 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 2.75605 # 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 0.897252 -0.727130 1.416386 2 6 0 1.485749 -1.409404 0.441452 3 6 0 1.486278 1.409484 0.440667 4 6 0 0.897600 0.727955 1.416020 5 1 0 0.288777 -1.231174 2.141361 6 1 0 0.289459 1.232660 2.140816 7 6 0 -0.422074 -0.659778 -1.248748 8 1 0 0.109682 -1.331107 -1.877122 9 6 0 -0.422114 0.659768 -1.248776 10 1 0 0.109575 1.331107 -1.877192 11 1 0 1.357697 2.473852 0.370964 12 1 0 1.356705 -2.473746 0.372238 13 6 0 2.477069 0.781449 -0.517951 14 1 0 2.330100 1.162666 -1.520911 15 1 0 3.460787 1.124180 -0.211249 16 6 0 2.477049 -0.782247 -0.517215 17 1 0 2.330617 -1.164380 -1.519905 18 1 0 3.460587 -1.124722 -0.209644 19 6 0 -1.413222 1.142027 -0.252401 20 6 0 -1.413229 -1.142043 -0.252419 21 8 0 -1.928809 -0.000009 0.357161 22 8 0 -1.780771 -2.241281 0.011544 23 8 0 -1.780689 2.241271 0.011640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327525 0.000000 3 C 2.421590 2.818888 0.000000 4 C 1.455085 2.421570 1.327529 0.000000 5 H 1.072329 2.086671 3.361464 2.175999 0.000000 6 H 2.176002 3.361464 2.086659 1.072330 2.463833 7 C 2.974575 2.656784 3.282952 3.281513 3.510647 8 H 3.439804 2.697309 3.844217 3.962996 4.023714 9 C 3.281356 3.283029 2.656737 2.974463 3.946398 10 H 3.962881 3.844524 2.697021 3.439479 4.769294 11 H 3.398706 3.886006 1.074370 2.086142 4.243125 12 H 2.086147 1.074369 3.885994 3.398698 2.411276 13 C 2.917755 2.589016 1.514940 2.497564 3.988886 14 H 3.775195 3.343552 2.149592 3.296451 4.828012 15 H 3.556439 3.278086 2.098828 3.061850 4.598273 16 C 2.497521 1.514941 2.588986 2.917664 3.472477 17 H 3.296594 2.149596 3.343879 3.775463 4.192665 18 H 3.061493 2.098799 3.277652 3.555854 3.949549 19 C 3.408355 3.923679 2.993155 2.880101 3.776106 20 C 2.880171 2.992827 3.924003 3.408887 2.938529 21 O 3.104397 3.694956 3.695465 3.104787 3.101101 22 O 3.382017 3.398086 4.917910 4.238229 3.136792 23 O 4.237461 4.917497 3.398383 3.381662 4.569056 6 7 8 9 10 6 H 0.000000 7 C 3.946738 0.000000 8 H 4.769596 1.062216 0.000000 9 C 3.510537 1.319546 2.154346 0.000000 10 H 4.023237 2.154349 2.662214 1.062213 0.000000 11 H 2.411237 3.951036 4.592292 3.013666 2.813872 12 H 4.243150 3.013657 2.814305 3.951050 4.592622 13 C 3.472501 3.319071 3.451776 2.992352 2.784724 14 H 4.192536 3.312075 3.357982 2.810986 2.255225 15 H 3.949848 4.397217 4.475876 4.045869 3.748173 16 C 3.988800 2.992499 2.784783 3.319598 3.452641 17 H 4.828354 2.811664 2.255649 3.313390 3.359782 18 H 4.597604 4.046105 3.748551 4.397677 4.476728 19 C 2.938507 2.285078 3.327965 1.485811 2.234862 20 C 3.777027 1.485812 2.234875 2.285073 3.327956 21 O 3.101872 2.298801 3.304435 2.298797 3.304423 22 O 4.570329 2.436297 2.822994 3.442447 4.461243 23 O 3.136271 3.442455 4.461256 2.436294 2.822974 11 12 13 14 15 11 H 0.000000 12 H 4.947599 0.000000 13 C 2.215264 3.555833 0.000000 14 H 2.498793 4.213669 1.082985 0.000000 15 H 2.565848 4.208646 1.085924 1.730649 0.000000 16 C 3.555839 2.215281 1.563695 2.193555 2.166984 17 H 4.214106 2.498630 2.193538 2.327046 2.868340 18 H 4.208205 2.566081 2.166990 2.868721 2.248903 19 C 3.136930 4.597443 3.915980 3.952468 4.874215 20 C 4.597970 3.136266 4.347959 4.575289 5.375267 21 O 4.113551 4.112688 4.559414 4.797632 5.534856 22 O 5.675530 3.166685 5.248472 5.552885 6.232968 23 O 3.167439 5.674915 4.532113 4.517819 5.363827 16 17 18 19 20 16 C 0.000000 17 H 1.082985 0.000000 18 H 1.085926 1.730661 0.000000 19 C 4.348237 4.576287 5.375313 0.000000 20 C 3.915844 3.952645 4.874035 2.284070 0.000000 21 O 4.559387 4.798108 5.534603 1.393428 1.393431 22 O 4.531820 4.517583 5.363530 3.413434 1.188734 23 O 5.248778 5.554000 6.232964 1.188733 3.413439 21 22 23 21 O 0.000000 22 O 2.272590 0.000000 23 O 2.272588 4.482551 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1964638 0.8517594 0.6525920 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6041908581 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000201 0.000000 -0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.630270798 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-06 1.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.21D-11 1.21D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.64D-13 7.48D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 469 with 72 vectors. 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 0.000339932 -0.000469332 0.000205911 2 6 0.006424462 -0.001209435 0.005091113 3 6 0.006426010 0.001209459 0.005090265 4 6 0.000340001 0.000470076 0.000205986 5 1 -0.000021620 -0.000024952 -0.000012012 6 1 -0.000021614 0.000024978 -0.000011950 7 6 -0.007135977 0.000157646 -0.006561622 8 1 -0.000559168 0.000006036 -0.000507353 9 6 -0.007135765 -0.000155996 -0.006560240 10 1 -0.000559020 -0.000005820 -0.000507031 11 1 0.000934163 0.000123003 0.000696047 12 1 0.000933918 -0.000123051 0.000696257 13 6 0.002217018 0.000049031 0.001335865 14 1 -0.000276703 -0.000058510 0.000193818 15 1 0.000280732 0.000014806 -0.000396316 16 6 0.002216746 -0.000051011 0.001333582 17 1 -0.000276868 0.000058670 0.000193261 18 1 0.000280978 -0.000015560 -0.000396636 19 6 -0.002277361 -0.000042124 -0.001420547 20 6 -0.002276272 0.000042423 -0.001420505 21 8 -0.000328198 -0.000000157 0.000502281 22 8 0.000238992 -0.000149033 0.001125772 23 8 0.000235614 0.000148855 0.001124052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007135977 RMS 0.002288942 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 = 0.000000049 at pt 25 Maximum DWI gradient std dev = 0.003930496 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 3.03169 # 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 0.898104 -0.728057 1.416894 2 6 0 1.499038 -1.411698 0.451891 3 6 0 1.499571 1.411778 0.451105 4 6 0 0.898453 0.728884 1.416528 5 1 0 0.288537 -1.231799 2.141158 6 1 0 0.289220 1.233286 2.140614 7 6 0 -0.436996 -0.659336 -1.262400 8 1 0 0.095508 -1.331001 -1.889936 9 6 0 -0.437035 0.659329 -1.262426 10 1 0 0.095405 1.331007 -1.889997 11 1 0 1.380525 2.477685 0.387892 12 1 0 1.379527 -2.477581 0.389172 13 6 0 2.481795 0.781464 -0.515044 14 1 0 2.323567 1.161453 -1.516895 15 1 0 3.468873 1.124998 -0.220261 16 6 0 2.481774 -0.782266 -0.514313 17 1 0 2.324080 -1.163165 -1.515902 18 1 0 3.468680 -1.125558 -0.218662 19 6 0 -1.418005 1.141930 -0.255369 20 6 0 -1.418010 -1.141945 -0.255387 21 8 0 -1.929377 -0.000009 0.357856 22 8 0 -1.780486 -2.241532 0.013344 23 8 0 -1.780409 2.241522 0.013437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326543 0.000000 3 C 2.423511 2.823476 0.000000 4 C 1.456941 2.423493 1.326547 0.000000 5 H 1.072327 2.085976 3.363240 2.177468 0.000000 6 H 2.177470 3.363240 2.085965 1.072328 2.465085 7 C 2.994300 2.693153 3.312990 3.299581 3.526800 8 H 3.455839 2.731403 3.869716 3.977505 4.036932 9 C 3.299423 3.313068 2.693104 2.994187 3.960707 10 H 3.977386 3.870021 2.731111 3.455509 4.780741 11 H 3.401229 3.891715 1.074395 2.085376 4.245781 12 H 2.085381 1.074394 3.891704 3.401222 2.410744 13 C 2.918752 2.590508 1.515092 2.498141 3.989864 14 H 3.769524 3.343213 2.148175 3.289838 4.821862 15 H 3.566924 3.281290 2.100269 3.072954 4.609266 16 C 2.498102 1.515093 2.590479 2.918669 3.473312 17 H 3.289988 2.148180 3.343541 3.769802 4.185957 18 H 3.072607 2.100240 3.280861 3.566352 3.961483 19 C 3.414333 3.940859 3.013995 2.886489 3.780240 20 C 2.886556 3.013665 3.941181 3.414864 2.943434 21 O 3.105843 3.708873 3.709383 3.106235 3.101067 22 O 3.381627 3.411191 4.929207 4.238987 3.134965 23 O 4.238221 4.928796 3.411494 3.381277 4.568555 6 7 8 9 10 6 H 0.000000 7 C 3.961049 0.000000 8 H 4.781048 1.062306 0.000000 9 C 3.526691 1.318665 2.153784 0.000000 10 H 4.036451 2.153786 2.662007 1.062304 0.000000 11 H 2.410708 3.983434 4.620157 3.055076 2.855728 12 H 4.245804 3.055071 2.856165 3.983450 4.620489 13 C 3.473334 3.339728 3.470907 3.015471 2.808443 14 H 4.185821 3.316738 3.363887 2.817411 2.265537 15 H 3.961774 4.418791 4.494367 4.069284 3.769715 16 C 3.989785 3.015620 2.808507 3.340257 3.471770 17 H 4.822214 2.818093 2.265966 3.318056 3.365685 18 H 4.608611 4.069528 3.770099 4.419261 4.495225 19 C 2.943415 2.284962 3.328350 1.486394 2.235659 20 C 3.781160 1.486396 2.235672 2.284957 3.328343 21 O 3.101841 2.299379 3.305188 2.299375 3.305176 22 O 4.569827 2.436356 2.823277 3.442011 4.461469 23 O 3.134451 3.442019 4.461481 2.436352 2.823257 11 12 13 14 15 11 H 0.000000 12 H 4.955266 0.000000 13 C 2.214781 3.557242 0.000000 14 H 2.500001 4.215076 1.083113 0.000000 15 H 2.561408 4.208960 1.085927 1.730409 0.000000 16 C 3.557246 2.214797 1.563729 2.192770 2.167599 17 H 4.215509 2.499835 2.192754 2.324618 2.867913 18 H 4.208522 2.561638 2.167605 2.868294 2.250556 19 C 3.166985 4.619791 3.925023 3.948568 4.887033 20 C 4.620317 3.166321 4.356076 4.571263 5.387197 21 O 4.134649 4.133786 4.564109 4.790743 5.544454 22 O 5.692389 3.191025 5.252117 5.546637 6.240502 23 O 3.191786 5.691774 4.536237 4.511217 5.371797 16 17 18 19 20 16 C 0.000000 17 H 1.083112 0.000000 18 H 1.085929 1.730420 0.000000 19 C 4.356358 4.572265 5.387256 0.000000 20 C 3.924885 3.948745 4.886855 2.283875 0.000000 21 O 4.564084 4.791221 5.544209 1.393403 1.393406 22 O 4.535938 4.510979 5.371495 3.413417 1.188569 23 O 5.252429 5.547756 6.240515 1.188569 3.413421 21 22 23 21 O 0.000000 22 O 2.272726 0.000000 23 O 2.272724 4.483054 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1929000 0.8467396 0.6502881 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.3027767991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000202 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.631820679 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-02 2.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-06 1.81D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.20D-11 1.20D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.62D-13 7.36D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 469 with 72 vectors. 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 0.000469045 -0.000379663 0.000237761 2 6 0.005841330 -0.000961717 0.004563021 3 6 0.005842874 0.000961736 0.004562418 4 6 0.000469210 0.000380381 0.000237901 5 1 0.000001527 -0.000021338 -0.000001450 6 1 0.000001545 0.000021368 -0.000001390 7 6 -0.006671914 0.000110407 -0.006024147 8 1 -0.000558610 0.000005795 -0.000502802 9 6 -0.006671655 -0.000108825 -0.006022872 10 1 -0.000558471 -0.000005595 -0.000502516 11 1 0.000852763 0.000090831 0.000633391 12 1 0.000852520 -0.000090874 0.000633560 13 6 0.002231172 0.000039082 0.001333916 14 1 -0.000227132 -0.000055243 0.000191798 15 1 0.000260748 0.000017296 -0.000337960 16 6 0.002230922 -0.000040994 0.001332009 17 1 -0.000227258 0.000055362 0.000191311 18 1 0.000260959 -0.000017971 -0.000338207 19 6 -0.002164095 -0.000020313 -0.001344132 20 6 -0.002163109 0.000020610 -0.001344165 21 8 -0.000351298 -0.000000153 0.000347140 22 8 0.000141157 -0.000118418 0.001078477 23 8 0.000137768 0.000118235 0.001076935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006671914 RMS 0.002110284 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 = 0.000000030 at pt 72 Maximum DWI gradient std dev = 0.003951461 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 3.30734 # 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 0.899320 -0.728864 1.417525 2 6 0 1.512134 -1.413666 0.462017 3 6 0 1.512671 1.413746 0.461229 4 6 0 0.899669 0.729693 1.417159 5 1 0 0.288851 -1.232377 2.141185 6 1 0 0.289535 1.233865 2.140642 7 6 0 -0.452120 -0.658978 -1.275990 8 1 0 0.080238 -1.330862 -1.903601 9 6 0 -0.452159 0.658974 -1.276013 10 1 0 0.080139 1.330874 -1.903655 11 1 0 1.403022 2.481041 0.404510 12 1 0 1.402016 -2.480938 0.405795 13 6 0 2.486933 0.781467 -0.511902 14 1 0 2.317800 1.160231 -1.512576 15 1 0 3.477023 1.125896 -0.228515 16 6 0 2.486912 -0.782273 -0.511176 17 1 0 2.318311 -1.161941 -1.511597 18 1 0 3.476835 -1.126473 -0.226921 19 6 0 -1.422927 1.141862 -0.258405 20 6 0 -1.422930 -1.141876 -0.258424 21 8 0 -1.930038 -0.000009 0.358364 22 8 0 -1.780334 -2.241754 0.015199 23 8 0 -1.780263 2.241743 0.015290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325704 0.000000 3 C 2.425176 2.827412 0.000000 4 C 1.458557 2.425159 1.325708 0.000000 5 H 1.072325 2.085400 3.364811 2.178768 0.000000 6 H 2.178771 3.364811 2.085389 1.072325 2.466242 7 C 3.014348 2.729197 3.342830 3.317950 3.543291 8 H 3.473207 2.766465 3.895787 3.993094 4.051359 9 C 3.317790 3.342908 2.729147 3.014235 3.975367 10 H 3.992970 3.896089 2.766169 3.472873 4.793176 11 H 3.403441 3.896659 1.074411 2.084717 4.248163 12 H 2.084721 1.074410 3.896649 3.403433 2.410315 13 C 2.919641 2.591787 1.515239 2.498673 3.990739 14 H 3.763809 3.342612 2.146721 3.283262 4.815722 15 H 3.576890 3.284356 2.101734 3.083500 4.619672 16 C 2.498637 1.515239 2.591759 2.919564 3.474058 17 H 3.283420 2.146727 3.342942 3.764098 4.179292 18 H 3.083161 2.101705 3.283932 3.576330 3.972705 19 C 3.420700 3.957817 3.034720 2.893415 3.784868 20 C 2.893480 3.034388 3.958138 3.421230 2.948984 21 O 3.107783 3.722596 3.723107 3.108175 3.101717 22 O 3.381700 3.424284 4.940192 4.239977 3.133717 23 O 4.239214 4.939783 3.424595 3.381356 4.568388 6 7 8 9 10 6 H 0.000000 7 C 3.975712 0.000000 8 H 4.793488 1.062416 0.000000 9 C 3.543182 1.317952 2.153314 0.000000 10 H 4.050876 2.153316 2.661736 1.062414 0.000000 11 H 2.410282 4.015638 4.648412 3.096091 2.898366 12 H 4.248184 3.096088 2.898806 4.015655 4.648744 13 C 3.474078 3.361063 3.491553 3.039265 2.833987 14 H 4.179149 3.322341 3.371220 2.824870 2.277979 15 H 3.972990 4.440850 4.514390 4.093133 3.793011 16 C 3.990666 3.039416 2.834056 3.361593 3.492412 17 H 4.816084 2.825556 2.278414 3.323662 3.373017 18 H 4.619030 4.093384 3.793402 4.441330 4.515256 19 C 2.948969 2.284944 3.328744 1.486976 2.236466 20 C 3.785789 1.486978 2.236479 2.284939 3.328737 21 O 3.102493 2.299912 3.305883 2.299908 3.305872 22 O 4.569659 2.436493 2.823693 3.441729 4.461728 23 O 3.133210 3.441736 4.461738 2.436489 2.823672 11 12 13 14 15 11 H 0.000000 12 H 4.961979 0.000000 13 C 2.214323 3.558440 0.000000 14 H 2.501315 4.216268 1.083244 0.000000 15 H 2.557073 4.209187 1.085918 1.730257 0.000000 16 C 3.558443 2.214338 1.563740 2.191968 2.168254 17 H 4.216697 2.501147 2.191952 2.322171 2.867596 18 H 4.208749 2.557299 2.168261 2.867976 2.252370 19 C 3.196693 4.641782 3.934610 3.945418 4.900068 20 C 4.642307 3.196028 4.364691 4.567894 5.399373 21 O 4.155362 4.154496 4.569213 4.784423 5.554134 22 O 5.708775 3.215140 5.256164 5.540965 6.248221 23 O 3.215907 5.708161 4.540848 4.505348 5.379927 16 17 18 19 20 16 C 0.000000 17 H 1.083244 0.000000 18 H 1.085920 1.730269 0.000000 19 C 4.364978 4.568901 5.399445 0.000000 20 C 3.934471 3.945596 4.899891 2.283738 0.000000 21 O 4.569188 4.784904 5.553896 1.393354 1.393357 22 O 4.540544 4.505107 5.379619 3.413422 1.188418 23 O 5.256484 5.542089 6.248250 1.188417 3.413427 21 22 23 21 O 0.000000 22 O 2.272794 0.000000 23 O 2.272792 4.483496 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1894489 0.8415957 0.6479170 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.9963138248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000201 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.633248438 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 6.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-06 1.85D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.18D-11 1.18D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-13 7.30D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. 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 0.000590763 -0.000308639 0.000268445 2 6 0.005290589 -0.000760033 0.004072460 3 6 0.005292128 0.000760040 0.004072050 4 6 0.000591032 0.000309320 0.000268635 5 1 0.000019311 -0.000017719 0.000005831 6 1 0.000019344 0.000017754 0.000005890 7 6 -0.006223036 0.000074908 -0.005513725 8 1 -0.000549991 0.000005827 -0.000488693 9 6 -0.006222747 -0.000073409 -0.005512556 10 1 -0.000549861 -0.000005643 -0.000488440 11 1 0.000768847 0.000064766 0.000569138 12 1 0.000768607 -0.000064806 0.000569268 13 6 0.002217838 0.000032776 0.001321237 14 1 -0.000180516 -0.000051319 0.000187269 15 1 0.000242128 0.000018318 -0.000283098 16 6 0.002217627 -0.000034594 0.001319696 17 1 -0.000180602 0.000051401 0.000186848 18 1 0.000242308 -0.000018914 -0.000283275 19 6 -0.002046827 -0.000005481 -0.001261904 20 6 -0.002045933 0.000005772 -0.001261996 21 8 -0.000376005 -0.000000146 0.000220341 22 8 0.000059177 -0.000088500 0.001013971 23 8 0.000055817 0.000088321 0.001012610 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223036 RMS 0.001941517 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.003959264 at pt 71 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 3.58298 # 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 0.900937 -0.729572 1.418292 2 6 0 1.525025 -1.415349 0.471824 3 6 0 1.525565 1.415429 0.471035 4 6 0 0.901287 0.730402 1.417927 5 1 0 0.289673 -1.232898 2.141406 6 1 0 0.290358 1.234387 2.140866 7 6 0 -0.467454 -0.658688 -1.289512 8 1 0 0.063977 -1.330703 -1.917977 9 6 0 -0.467492 0.658688 -1.289532 10 1 0 0.063881 1.330720 -1.918023 11 1 0 1.425000 2.483945 0.420676 12 1 0 1.423986 -2.483843 0.421965 13 6 0 2.492473 0.781465 -0.508525 14 1 0 2.312870 1.159012 -1.507980 15 1 0 3.485243 1.126847 -0.235951 16 6 0 2.492451 -0.782276 -0.507802 17 1 0 2.313379 -1.160721 -1.507012 18 1 0 3.485060 -1.127441 -0.234360 19 6 0 -1.427986 1.141813 -0.261499 20 6 0 -1.427987 -1.141827 -0.261517 21 8 0 -1.930804 -0.000010 0.358704 22 8 0 -1.780310 -2.241942 0.017082 23 8 0 -1.780246 2.241931 0.017170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324982 0.000000 3 C 2.426620 2.830778 0.000000 4 C 1.459974 2.426604 1.324986 0.000000 5 H 1.072322 2.084919 3.366185 2.179918 0.000000 6 H 2.179921 3.366185 2.084909 1.072323 2.467285 7 C 3.034752 2.764926 3.372478 3.336652 3.560079 8 H 3.491783 2.802316 3.922354 4.009675 4.066828 9 C 3.336491 3.372555 2.764874 3.034639 3.990330 10 H 4.009547 3.922653 2.802016 3.491446 4.806463 11 H 3.405374 3.900912 1.074419 2.084154 4.250271 12 H 2.084158 1.074418 3.900903 3.405367 2.409981 13 C 2.920418 2.592880 1.515374 2.499139 3.991506 14 H 3.758107 3.341804 2.145250 3.276767 4.809634 15 H 3.586286 3.287272 2.103199 3.093430 4.629459 16 C 2.499107 1.515375 2.592855 2.920347 3.474708 17 H 3.276933 2.145258 3.342135 3.758406 4.172715 18 H 3.093098 2.103170 3.286851 3.585738 3.983200 19 C 3.427486 3.974559 3.055313 2.900904 3.789929 20 C 2.900965 3.054977 3.974879 3.428016 2.955113 21 O 3.110264 3.736139 3.736652 3.110658 3.102992 22 O 3.382269 3.437338 4.950884 4.241246 3.133011 23 O 4.240485 4.950477 3.437657 3.381932 4.568521 6 7 8 9 10 6 H 0.000000 7 C 3.990677 0.000000 8 H 4.806780 1.062540 0.000000 9 C 3.559971 1.317376 2.152923 0.000000 10 H 4.066344 2.152925 2.661423 1.062537 0.000000 11 H 2.409950 4.047501 4.676882 3.136543 2.941443 12 H 4.250290 3.136541 2.941884 4.047519 4.677212 13 C 3.474726 3.383067 3.513602 3.063729 2.861192 14 H 4.172566 3.328958 3.379985 2.833452 2.292502 15 H 3.983480 4.463399 4.535837 4.117440 3.817937 16 C 3.991439 3.063883 2.861267 3.383598 3.514459 17 H 4.810007 2.834145 2.292945 3.330283 3.381781 18 H 4.628828 4.117699 3.818336 4.463889 4.536710 19 C 2.955102 2.285003 3.329145 1.487552 2.237281 20 C 3.790850 1.487555 2.237294 2.284998 3.329139 21 O 3.103771 2.300405 3.306534 2.300401 3.306523 22 O 4.569791 2.436693 2.824217 3.441568 4.462016 23 O 3.132512 3.441574 4.462025 2.436689 2.824196 11 12 13 14 15 11 H 0.000000 12 H 4.967788 0.000000 13 C 2.213900 3.559453 0.000000 14 H 2.502694 4.217249 1.083378 0.000000 15 H 2.552935 4.209360 1.085899 1.730188 0.000000 16 C 3.559455 2.213914 1.563740 2.191164 2.168937 17 H 4.217676 2.502524 2.191149 2.319732 2.867372 18 H 4.208923 2.553158 2.168944 2.867752 2.254288 19 C 3.225866 4.663288 3.944727 3.943097 4.913318 20 C 4.663812 3.225198 4.373793 4.565253 5.411779 21 O 4.175559 4.174691 4.574731 4.778766 5.563899 22 O 5.724589 3.238821 5.260601 5.535921 6.256102 23 O 3.239597 5.723976 4.545926 4.500266 5.388215 16 17 18 19 20 16 C 0.000000 17 H 1.083378 0.000000 18 H 1.085902 1.730199 0.000000 19 C 4.374084 4.566265 5.411864 0.000000 20 C 3.944587 3.943277 4.913143 2.283640 0.000000 21 O 4.574708 4.779250 5.563668 1.393283 1.393286 22 O 4.545615 4.500022 5.387900 3.413436 1.188278 23 O 5.260928 5.537051 6.256148 1.188277 3.413440 21 22 23 21 O 0.000000 22 O 2.272799 0.000000 23 O 2.272798 4.483874 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861084 0.8363356 0.6454775 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.6855580022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000199 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.634560440 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.48D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-02 2.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 1.88D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-08 1.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.14D-11 1.17D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-13 7.24D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 469 with 72 vectors. 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 0.000700606 -0.000252037 0.000298501 2 6 0.004775898 -0.000597898 0.003621017 3 6 0.004777435 0.000597890 0.003620765 4 6 0.000700981 0.000252677 0.000298731 5 1 0.000033050 -0.000014356 0.000010987 6 1 0.000033101 0.000014395 0.000011049 7 6 -0.005793131 0.000048291 -0.005033471 8 1 -0.000535550 0.000005991 -0.000467892 9 6 -0.005792830 -0.000046883 -0.005032406 10 1 -0.000535430 -0.000005821 -0.000467669 11 1 0.000686131 0.000044513 0.000505930 12 1 0.000685892 -0.000044551 0.000506027 13 6 0.002182712 0.000028821 0.001298823 14 1 -0.000137560 -0.000047020 0.000180616 15 1 0.000225046 0.000018334 -0.000232560 16 6 0.002182559 -0.000030531 0.001297636 17 1 -0.000137604 0.000047067 0.000180256 18 1 0.000225202 -0.000018854 -0.000232667 19 6 -0.001929595 0.000004318 -0.001178157 20 6 -0.001928782 -0.000004037 -0.001178292 21 8 -0.000398991 -0.000000140 0.000120544 22 8 -0.000007924 -0.000061732 0.000936707 23 8 -0.000011216 0.000061561 0.000935525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793131 RMS 0.001783515 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 = 0.000000100 at pt 69 Maximum DWI gradient std dev = 0.003934017 at pt 71 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 3.85862 # 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 0.902985 -0.730197 1.419212 2 6 0 1.537696 -1.416786 0.481307 3 6 0 1.538240 1.416866 0.480518 4 6 0 0.903336 0.731029 1.418848 5 1 0 0.290973 -1.233360 2.141803 6 1 0 0.291660 1.234850 2.141264 7 6 0 -0.483002 -0.658453 -1.302957 8 1 0 0.046812 -1.330534 -1.932938 9 6 0 -0.483039 0.658457 -1.302974 10 1 0 0.046721 1.330556 -1.932977 11 1 0 1.446313 2.486433 0.436276 12 1 0 1.445290 -2.486331 0.437569 13 6 0 2.498400 0.781462 -0.504917 14 1 0 2.308837 1.157808 -1.503134 15 1 0 3.493538 1.127826 -0.242519 16 6 0 2.498378 -0.782277 -0.504197 17 1 0 2.309347 -1.159517 -1.502177 18 1 0 3.493361 -1.128436 -0.240930 19 6 0 -1.433179 1.141778 -0.264641 20 6 0 -1.433178 -1.141791 -0.264660 21 8 0 -1.931683 -0.000010 0.358893 22 8 0 -1.780411 -2.242099 0.018964 23 8 0 -1.780353 2.242087 0.019050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324360 0.000000 3 C 2.427875 2.833653 0.000000 4 C 1.461225 2.427860 1.324364 0.000000 5 H 1.072319 2.084517 3.367379 2.180934 0.000000 6 H 2.180937 3.367379 2.084508 1.072320 2.468210 7 C 3.055538 2.800337 3.401934 3.355714 3.577140 8 H 3.511459 2.838794 3.949346 4.027175 4.083206 9 C 3.355551 3.402009 2.800285 3.055424 4.005565 10 H 4.027042 3.949641 2.838492 3.511119 4.820494 11 H 3.407062 3.904549 1.074421 2.083678 4.252116 12 H 2.083681 1.074420 3.904540 3.407055 2.409731 13 C 2.921085 2.593817 1.515496 2.499528 3.992163 14 H 3.752478 3.340838 2.143783 3.270405 4.803647 15 H 3.595075 3.290029 2.104642 3.102698 4.638600 16 C 2.499499 1.515497 2.593793 2.921019 3.475259 17 H 3.270579 2.143791 3.341173 3.752787 4.166278 18 H 3.102372 2.104613 3.289612 3.594537 3.992958 19 C 3.434722 3.991089 3.075755 2.908978 3.795386 20 C 2.909036 3.075416 3.991409 3.435251 2.961781 21 O 3.113325 3.749511 3.750027 3.113721 3.104854 22 O 3.383365 3.450324 4.961301 4.242837 3.132831 23 O 4.242079 4.960896 3.450653 3.383035 4.568939 6 7 8 9 10 6 H 0.000000 7 C 4.005916 0.000000 8 H 4.820816 1.062672 0.000000 9 C 3.577033 1.316910 2.152599 0.000000 10 H 4.082720 2.152601 2.661090 1.062670 0.000000 11 H 2.409703 4.078909 4.705424 3.176301 2.984673 12 H 4.252133 3.176300 2.985115 4.078926 4.705753 13 C 3.475276 3.405728 3.536955 3.088852 2.889912 14 H 4.166123 3.336651 3.390182 2.843236 2.309064 15 H 3.993232 4.486445 4.558614 4.142226 3.844385 16 C 3.992101 3.089009 2.889993 3.406260 3.537810 17 H 4.804031 2.843935 2.309516 3.337983 3.391980 18 H 4.637980 4.142493 3.844793 4.486945 4.559495 19 C 2.961775 2.285119 3.329552 1.488121 2.238100 20 C 3.796308 1.488123 2.238113 2.285116 3.329547 21 O 3.105637 2.300863 3.307148 2.300859 3.307138 22 O 4.570209 2.436941 2.824821 3.441500 4.462326 23 O 3.132341 3.441505 4.462333 2.436936 2.824801 11 12 13 14 15 11 H 0.000000 12 H 4.972765 0.000000 13 C 2.213518 3.560308 0.000000 14 H 2.504098 4.218031 1.083516 0.000000 15 H 2.549061 4.209509 1.085873 1.730192 0.000000 16 C 3.560309 2.213530 1.563739 2.190372 2.169634 17 H 4.218457 2.503925 2.190358 2.317325 2.867225 18 H 4.209072 2.549281 2.169642 2.867606 2.256262 19 C 3.254360 4.684214 3.955361 3.941676 4.926787 20 C 4.684740 3.253690 4.383370 4.563403 5.424406 21 O 4.195145 4.194274 4.580667 4.773856 5.573754 22 O 5.739766 3.261905 5.265415 5.531555 6.264128 23 O 3.262691 5.739153 4.551451 4.496019 5.396659 16 17 18 19 20 16 C 0.000000 17 H 1.083516 0.000000 18 H 1.085876 1.730202 0.000000 19 C 4.383665 4.564423 5.424503 0.000000 20 C 3.955219 3.941859 4.926614 2.283569 0.000000 21 O 4.580645 4.774345 5.573530 1.393191 1.393194 22 O 4.551133 4.495772 5.396337 3.413448 1.188146 23 O 5.265749 5.532693 6.264190 1.188146 3.413452 21 22 23 21 O 0.000000 22 O 2.272751 0.000000 23 O 2.272751 4.484187 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1828745 0.8309675 0.6429690 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.3708647125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000196 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.635763901 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.37D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 1.96D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.10D-11 1.16D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-13 7.16D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 469 with 72 vectors. 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 0.000795468 -0.000206550 0.000327716 2 6 0.004299143 -0.000468734 0.003208848 3 6 0.004300682 0.000468712 0.003208726 4 6 0.000795948 0.000207150 0.000327985 5 1 0.000043723 -0.000011396 0.000014811 6 1 0.000043791 0.000011440 0.000014877 7 6 -0.005384152 0.000028426 -0.004584681 8 1 -0.000516980 0.000006228 -0.000442631 9 6 -0.005383856 -0.000027111 -0.004583718 10 1 -0.000516870 -0.000006071 -0.000442436 11 1 0.000607198 0.000029383 0.000445624 12 1 0.000606959 -0.000029419 0.000445689 13 6 0.002130376 0.000026169 0.001267635 14 1 -0.000098686 -0.000042536 0.000172238 15 1 0.000209506 0.000017683 -0.000186796 16 6 0.002130302 -0.000027763 0.001266790 17 1 -0.000098685 0.000042549 0.000171934 18 1 0.000209646 -0.000018130 -0.000186834 19 6 -0.001814692 0.000010664 -0.001095557 20 6 -0.001813949 -0.000010398 -0.001095723 21 8 -0.000417767 -0.000000136 0.000044924 22 8 -0.000061958 -0.000039338 0.000850794 23 8 -0.000065147 0.000039178 0.000849786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384152 RMS 0.001636535 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 = 0.000000114 at pt 68 Maximum DWI gradient std dev = 0.003868749 at pt 71 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 4.13427 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905484 -0.730752 1.420301 2 6 0 1.550133 -1.418013 0.490461 3 6 0 1.550682 1.418093 0.489671 4 6 0 0.905837 0.731586 1.419937 5 1 0 0.292733 -1.233761 2.142368 6 1 0 0.293422 1.235253 2.141832 7 6 0 -0.498763 -0.658264 -1.316314 8 1 0 0.028826 -1.330364 -1.948371 9 6 0 -0.498799 0.658272 -1.316328 10 1 0 0.028738 1.330391 -1.948403 11 1 0 1.466852 2.488546 0.451223 12 1 0 1.465820 -2.488445 0.452518 13 6 0 2.504703 0.781461 -0.501085 14 1 0 2.305754 1.156631 -1.498069 15 1 0 3.501917 1.128812 -0.248182 16 6 0 2.504680 -0.782282 -0.500367 17 1 0 2.306264 -1.158341 -1.497122 18 1 0 3.501744 -1.129437 -0.246591 19 6 0 -1.438506 1.141750 -0.267824 20 6 0 -1.438503 -1.141762 -0.267844 21 8 0 -1.932681 -0.000010 0.358954 22 8 0 -1.780630 -2.242227 0.020817 23 8 0 -1.780580 2.242215 0.020901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323822 0.000000 3 C 2.428968 2.836107 0.000000 4 C 1.462337 2.428954 1.323825 0.000000 5 H 1.072317 2.084179 3.368409 2.181832 0.000000 6 H 2.181835 3.368408 2.084171 1.072318 2.469015 7 C 3.076724 2.835424 3.431191 3.375153 3.594461 8 H 3.532140 2.875753 3.976696 4.045526 4.100381 9 C 3.374987 3.431264 2.835373 3.076610 4.021056 10 H 4.045388 3.976987 2.875450 3.531797 4.835182 11 H 3.408537 3.907643 1.074418 2.083279 4.253716 12 H 2.083282 1.074417 3.907636 3.408530 2.409556 13 C 2.921646 2.594620 1.515603 2.499837 3.992716 14 H 3.746979 3.339762 2.142337 3.264229 4.797814 15 H 3.603231 3.292624 2.106045 3.111276 4.647079 16 C 2.499810 1.515604 2.594598 2.921586 3.475715 17 H 3.264411 2.142347 3.340100 3.747300 4.160035 18 H 3.110956 2.106017 3.292208 3.602701 4.001970 19 C 3.442430 4.007412 3.096032 2.917657 3.801220 20 C 2.917711 3.095688 4.007732 3.442959 2.968967 21 O 3.116989 3.762715 3.763233 3.117387 3.107277 22 O 3.385014 3.463218 4.971459 4.244786 3.133179 23 O 4.244030 4.971057 3.463557 3.384692 4.569645 6 7 8 9 10 6 H 0.000000 7 C 4.021410 0.000000 8 H 4.835511 1.062809 0.000000 9 C 3.594356 1.316536 2.152333 0.000000 10 H 4.099894 2.152335 2.660755 1.062807 0.000000 11 H 2.409531 4.109774 4.733924 3.215264 3.027820 12 H 4.253731 3.215263 3.028262 4.109790 4.734251 13 C 3.475730 3.429025 3.561518 3.114614 2.920009 14 H 4.159873 3.345474 3.401811 2.854279 2.327615 15 H 4.002241 4.509988 4.582636 4.167502 3.872254 16 C 3.992659 3.114775 2.920096 3.429559 3.562370 17 H 4.798210 2.854987 2.328077 3.346812 3.403611 18 H 4.646467 4.167777 3.872672 4.510497 4.583523 19 C 2.968967 2.285279 3.329962 1.488678 2.238915 20 C 3.802145 1.488681 2.238927 2.285276 3.329958 21 O 3.108065 2.301292 3.307733 2.301288 3.307723 22 O 4.570915 2.437220 2.825478 3.441503 4.462650 23 O 3.132699 3.441508 4.462656 2.437215 2.825459 11 12 13 14 15 11 H 0.000000 12 H 4.976990 0.000000 13 C 2.213179 3.561028 0.000000 14 H 2.505493 4.218632 1.083656 0.000000 15 H 2.545493 4.209657 1.085840 1.730260 0.000000 16 C 3.561028 2.213190 1.563743 2.189603 2.170336 17 H 4.219057 2.505318 2.189589 2.314972 2.867142 18 H 4.209220 2.545710 2.170344 2.867524 2.258250 19 C 3.282071 4.704500 3.966499 3.941219 4.940479 20 C 4.705027 3.281397 4.393411 4.562403 5.437246 21 O 4.214053 4.213178 4.587019 4.769768 5.583700 22 O 5.754268 3.284270 5.270593 5.527910 6.272286 23 O 3.285067 5.753655 4.557402 4.492648 5.405261 16 17 18 19 20 16 C 0.000000 17 H 1.083656 0.000000 18 H 1.085843 1.730270 0.000000 19 C 4.393711 4.563431 5.437354 0.000000 20 C 3.966357 3.941406 4.940308 2.283513 0.000000 21 O 4.586999 4.770263 5.583482 1.393082 1.393085 22 O 4.557078 4.492400 5.404932 3.413454 1.188023 23 O 5.270935 5.529057 6.272363 1.188023 3.413457 21 22 23 21 O 0.000000 22 O 2.272662 0.000000 23 O 2.272661 4.484442 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1797418 0.8255003 0.6403913 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.0524645889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000194 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.636866419 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.27D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 1.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-08 1.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.04D-11 1.14D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.58D-13 7.07D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 469 with 72 vectors. 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 0.000873451 -0.000169664 0.000355338 2 6 0.003861061 -0.000366537 0.002835266 3 6 0.003862608 0.000366504 0.002835257 4 6 0.000874035 0.000170229 0.000355646 5 1 0.000052006 -0.000008903 0.000017797 6 1 0.000052093 0.000008951 0.000017869 7 6 -0.004996876 0.000013713 -0.004167557 8 1 -0.000495564 0.000006514 -0.000414641 9 6 -0.004996601 -0.000012493 -0.004166694 10 1 -0.000495467 -0.000006367 -0.000414471 11 1 0.000533728 0.000018521 0.000389438 12 1 0.000533487 -0.000018557 0.000389475 13 6 0.002064570 0.000024090 0.001228715 14 1 -0.000064130 -0.000038012 0.000162547 15 1 0.000195410 0.000016609 -0.000146021 16 6 0.002064597 -0.000025568 0.001228198 17 1 -0.000064080 0.000037990 0.000162294 18 1 0.000195539 -0.000016987 -0.000145987 19 6 -0.001703307 0.000014706 -0.001015691 20 6 -0.001702623 -0.000014459 -0.001015877 21 8 -0.000430679 -0.000000133 -0.000010016 22 8 -0.000105101 -0.000021587 0.000759978 23 8 -0.000108156 0.000021439 0.000759137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004996876 RMS 0.001500463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000120 at pt 68 Maximum DWI gradient std dev = 0.003766017 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 4.40991 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908446 -0.731248 1.421574 2 6 0 1.562325 -1.419060 0.499280 3 6 0 1.562880 1.419140 0.498491 4 6 0 0.908801 0.732083 1.421211 5 1 0 0.294941 -1.234107 2.143103 6 1 0 0.295634 1.235601 2.142570 7 6 0 -0.514732 -0.658113 -1.329569 8 1 0 0.010091 -1.330199 -1.964171 9 6 0 -0.514767 0.658125 -1.329580 10 1 0 0.010008 1.330232 -1.964197 11 1 0 1.486543 2.490326 0.465452 12 1 0 1.485501 -2.490226 0.466749 13 6 0 2.511364 0.781465 -0.497041 14 1 0 2.303657 1.155491 -1.492821 15 1 0 3.510385 1.129788 -0.252915 16 6 0 2.511342 -0.782290 -0.496325 17 1 0 2.304171 -1.157203 -1.491883 18 1 0 3.510216 -1.130426 -0.251321 19 6 0 -1.443965 1.141727 -0.271044 20 6 0 -1.443959 -1.141738 -0.271065 21 8 0 -1.933796 -0.000011 0.358909 22 8 0 -1.780966 -2.242330 0.022614 23 8 0 -1.780923 2.242317 0.022696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323356 0.000000 3 C 2.429924 2.838200 0.000000 4 C 1.463331 2.429911 1.323358 0.000000 5 H 1.072315 2.083896 3.369293 2.182626 0.000000 6 H 2.182628 3.369292 2.083889 1.072316 2.469708 7 C 3.098318 2.870174 3.460239 3.394979 3.612034 8 H 3.553738 2.913060 4.004338 4.064665 4.118261 9 C 3.394811 3.460310 2.870123 3.098205 4.036793 10 H 4.064522 4.004625 2.912756 3.553393 4.850457 11 H 3.409825 3.910267 1.074411 2.082950 4.255094 12 H 2.082952 1.074410 3.910261 3.409818 2.409447 13 C 2.922111 2.595312 1.515696 2.500068 3.993172 14 H 3.741670 3.338616 2.140931 3.258294 4.792187 15 H 3.610741 3.295051 2.107394 3.119151 4.654887 16 C 2.500043 1.515697 2.595290 2.922055 3.476082 17 H 3.258484 2.140942 3.338958 3.742002 4.154039 18 H 3.118834 2.107366 3.294636 3.610217 4.010238 19 C 3.450627 4.023532 3.116128 2.926951 3.807425 20 C 2.927001 3.115780 4.023852 3.451157 2.976660 21 O 3.121266 3.775748 3.776269 3.121667 3.110243 22 O 3.387240 3.476001 4.981377 4.247123 3.134067 23 O 4.246369 4.980976 3.476351 3.386926 4.570652 6 7 8 9 10 6 H 0.000000 7 C 4.037151 0.000000 8 H 4.850792 1.062949 0.000000 9 C 3.611932 1.316238 2.152119 0.000000 10 H 4.117775 2.152120 2.660432 1.062947 0.000000 11 H 2.409424 4.140033 4.762289 3.253359 3.070696 12 H 4.255108 3.253357 3.071135 4.140047 4.762613 13 C 3.476096 3.452933 3.587194 3.140988 2.951351 14 H 4.153870 3.355462 3.414860 2.866624 2.348096 15 H 4.010506 4.534020 4.607818 4.193271 3.901449 16 C 3.993120 3.141153 2.951446 3.453469 3.588046 17 H 4.792596 2.867342 2.348571 3.356809 3.416665 18 H 4.654281 4.193556 3.901877 4.534540 4.608714 19 C 2.976667 2.285470 3.330372 1.489220 2.239718 20 C 3.808353 1.489224 2.239730 2.285467 3.330368 21 O 3.111035 2.301694 3.308293 2.301691 3.308283 22 O 4.571923 2.437517 2.826160 3.441558 4.462981 23 O 3.133597 3.441563 4.462986 2.437512 2.826142 11 12 13 14 15 11 H 0.000000 12 H 4.980553 0.000000 13 C 2.212885 3.561636 0.000000 14 H 2.506850 4.219069 1.083797 0.000000 15 H 2.542253 4.209818 1.085803 1.730382 0.000000 16 C 3.561636 2.212895 1.563756 2.188866 2.171032 17 H 4.219496 2.506673 2.188852 2.312694 2.867110 18 H 4.209379 2.542469 2.171040 2.867495 2.260215 19 C 3.308930 4.724108 3.978126 3.941775 4.954397 20 C 4.724636 3.308251 4.403902 4.562299 5.450292 21 O 4.232239 4.231359 4.593778 4.766560 5.593735 22 O 5.768080 3.305831 5.276123 5.525022 6.280564 23 O 3.306641 5.767467 4.563764 4.490186 5.414021 16 17 18 19 20 16 C 0.000000 17 H 1.083797 0.000000 18 H 1.085807 1.730392 0.000000 19 C 4.404207 4.563337 5.450411 0.000000 20 C 3.977983 3.941968 4.954227 2.283465 0.000000 21 O 4.593760 4.767062 5.593522 1.392961 1.392964 22 O 4.563433 4.489938 5.413684 3.413450 1.187907 23 O 5.276473 5.526181 6.280656 1.187907 3.413454 21 22 23 21 O 0.000000 22 O 2.272542 0.000000 23 O 2.272541 4.484647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767052 0.8199432 0.6377449 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.7306544044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000192 0.000000 0.000009 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.637875648 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.31D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-02 2.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 1.99D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.98D-11 1.12D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.55D-13 6.97D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.000933687 -0.000139493 0.000380312 2 6 0.003461546 -0.000286119 0.002499044 3 6 0.003463107 0.000286078 0.002499134 4 6 0.000934372 0.000140028 0.000380663 5 1 0.000058358 -0.000006871 0.000020207 6 1 0.000058464 0.000006923 0.000020286 7 6 -0.004631361 0.000002929 -0.003781622 8 1 -0.000472269 0.000006831 -0.000385253 9 6 -0.004631120 -0.000001799 -0.003780856 10 1 -0.000472184 -0.000006695 -0.000385107 11 1 0.000466692 0.000011054 0.000338100 12 1 0.000466448 -0.000011090 0.000338111 13 6 0.001988419 0.000022148 0.001183230 14 1 -0.000033990 -0.000033561 0.000151954 15 1 0.000182602 0.000015288 -0.000110279 16 6 0.001988567 -0.000023511 0.001183028 17 1 -0.000033887 0.000033505 0.000151746 18 1 0.000182727 -0.000015600 -0.000110174 19 6 -0.001596022 0.000017237 -0.000939461 20 6 -0.001595388 -0.000017012 -0.000939658 21 8 -0.000436807 -0.000000131 -0.000047922 22 8 -0.000139532 -0.000008103 0.000667599 23 8 -0.000142430 0.000007965 0.000666918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631361 RMS 0.001374950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 68 Maximum DWI gradient std dev = 0.003635077 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 4.68555 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911873 -0.731693 1.423043 2 6 0 1.574264 -1.419954 0.507765 3 6 0 1.574824 1.420033 0.506976 4 6 0 0.912231 0.732530 1.422682 5 1 0 0.297589 -1.234401 2.144012 6 1 0 0.298288 1.235897 2.143482 7 6 0 -0.530898 -0.657993 -1.342706 8 1 0 -0.009319 -1.330045 -1.980244 9 6 0 -0.530932 0.658008 -1.342714 10 1 0 -0.009399 1.330083 -1.980264 11 1 0 1.505344 2.491819 0.478925 12 1 0 1.504291 -2.491720 0.480222 13 6 0 2.518367 0.781474 -0.492799 14 1 0 2.302568 1.154397 -1.487425 15 1 0 3.518947 1.130738 -0.256708 16 6 0 2.518346 -0.782304 -0.492083 17 1 0 2.303089 -1.156113 -1.486493 18 1 0 3.518783 -1.131388 -0.255107 19 6 0 -1.449550 1.141705 -0.274295 20 6 0 -1.449542 -1.141715 -0.274316 21 8 0 -1.935022 -0.000011 0.358778 22 8 0 -1.781416 -2.242412 0.024328 23 8 0 -1.781381 2.242399 0.024409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322951 0.000000 3 C 2.430763 2.839987 0.000000 4 C 1.464223 2.430750 1.322954 0.000000 5 H 1.072314 2.083659 3.370050 2.183328 0.000000 6 H 2.183330 3.370049 2.083651 1.072314 2.470298 7 C 3.120318 2.904571 3.489065 3.415193 3.629853 8 H 3.576169 2.950595 4.032209 4.084529 4.136765 9 C 3.415021 3.489133 2.904522 3.120207 4.052767 10 H 4.084380 4.032491 2.950291 3.575823 4.866258 11 H 3.410952 3.912486 1.074402 2.082680 4.256278 12 H 2.082682 1.074401 3.912480 3.410946 2.409394 13 C 2.922489 2.595909 1.515777 2.500227 3.993542 14 H 3.736601 3.337438 2.139581 3.252649 4.786818 15 H 3.617602 3.297308 2.108677 3.126321 4.662025 16 C 2.500204 1.515778 2.595889 2.922439 3.476369 17 H 3.252847 2.139594 3.337786 3.736945 4.148340 18 H 3.126007 2.108648 3.296892 3.617081 4.017769 19 C 3.459320 4.039451 3.136031 2.936863 3.813998 20 C 2.936908 3.135677 4.039773 3.459851 2.984857 21 O 3.126153 3.788605 3.789130 3.126557 3.113733 22 O 3.390057 3.488659 4.991072 4.249872 3.135508 23 O 4.249120 4.990673 3.489021 3.389752 4.571977 6 7 8 9 10 6 H 0.000000 7 C 4.053131 0.000000 8 H 4.866601 1.063087 0.000000 9 C 3.629756 1.316001 2.151949 0.000000 10 H 4.136282 2.151950 2.660129 1.063085 0.000000 11 H 2.409373 4.169644 4.790445 3.290540 3.113147 12 H 4.256290 3.290534 3.113583 4.169655 4.790765 13 C 3.476382 3.477416 3.613890 3.167937 2.983811 14 H 4.148164 3.366635 3.429307 2.880289 2.370432 15 H 4.018036 4.558529 4.634079 4.219526 3.931871 16 C 3.993494 3.168106 2.983913 3.477955 3.614742 17 H 4.787239 2.881020 2.370922 3.367994 3.431120 18 H 4.661422 4.219820 3.932310 4.559059 4.634984 19 C 2.984871 2.285681 3.330778 1.489746 2.240502 20 C 3.814931 1.489749 2.240514 2.285678 3.330774 21 O 3.114533 2.302075 3.308829 2.302072 3.308820 22 O 4.573250 2.437819 2.826845 3.441650 4.463312 23 O 3.135051 3.441654 4.463317 2.437815 2.826827 11 12 13 14 15 11 H 0.000000 12 H 4.983539 0.000000 13 C 2.212633 3.562151 0.000000 14 H 2.508146 4.219366 1.083938 0.000000 15 H 2.539349 4.210000 1.085764 1.730550 0.000000 16 C 3.562149 2.212642 1.563778 2.188167 2.171712 17 H 4.219796 2.507965 2.188154 2.310511 2.867119 18 H 4.209557 2.539564 2.171720 2.867508 2.262127 19 C 3.334899 4.743022 3.990223 3.943379 4.968540 20 C 4.743553 3.334212 4.414827 4.563123 5.463537 21 O 4.249679 4.248793 4.600932 4.764273 5.603855 22 O 5.781211 3.326540 5.281992 5.522919 6.288956 23 O 3.327365 5.780596 4.570518 4.488655 5.422941 16 17 18 19 20 16 C 0.000000 17 H 1.083938 0.000000 18 H 1.085768 1.730559 0.000000 19 C 4.415138 4.564175 5.463667 0.000000 20 C 3.990079 3.943579 4.968373 2.283420 0.000000 21 O 4.600916 4.764785 5.603647 1.392832 1.392834 22 O 4.570180 4.488408 5.422598 3.413438 1.187797 23 O 5.282351 5.524093 6.289062 1.187797 3.413441 21 22 23 21 O 0.000000 22 O 2.272403 0.000000 23 O 2.272402 4.484811 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1737596 0.8143063 0.6350313 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.4059135604 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000192 0.000000 0.000013 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.638799070 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.34D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-02 2.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.76D-06 2.03D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.31D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.91D-11 1.11D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.51D-13 6.96D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.000976219 -0.000114689 0.000401441 2 6 0.003099806 -0.000223156 0.002198531 3 6 0.003101387 0.000223111 0.002198710 4 6 0.000977004 0.000115200 0.000401839 5 1 0.000063044 -0.000005272 0.000022204 6 1 0.000063168 0.000005327 0.000022293 7 6 -0.004287231 -0.000004827 -0.003425963 8 1 -0.000447876 0.000007180 -0.000355478 9 6 -0.004287032 0.000005870 -0.003425290 10 1 -0.000447805 -0.000007053 -0.000355354 11 1 0.000406522 0.000006146 0.000291972 12 1 0.000406273 -0.000006182 0.000291960 13 6 0.001904592 0.000020184 0.001132417 14 1 -0.000008236 -0.000029290 0.000140874 15 1 0.000170887 0.000013847 -0.000079485 16 6 0.001904883 -0.000021438 0.001132521 17 1 -0.000008077 0.000029200 0.000140705 18 1 0.000171013 -0.000014098 -0.000079307 19 6 -0.001492976 0.000018713 -0.000867325 20 6 -0.001492384 -0.000018511 -0.000867527 21 8 -0.000435921 -0.000000131 -0.000072254 22 8 -0.000167267 0.000001747 0.000576523 23 8 -0.000169993 -0.000001876 0.000575994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004287231 RMS 0.001259497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 68 Maximum DWI gradient std dev = 0.003495629 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 4.96120 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915759 -0.732094 1.424716 2 6 0 1.585946 -1.420717 0.515917 3 6 0 1.586512 1.420796 0.515129 4 6 0 0.916121 0.732933 1.424356 5 1 0 0.300668 -1.234650 2.145101 6 1 0 0.301373 1.236149 2.144575 7 6 0 -0.547246 -0.657898 -1.355708 8 1 0 -0.029337 -1.329905 -1.996504 9 6 0 -0.547279 0.657918 -1.355714 10 1 0 -0.029414 1.329948 -1.996518 11 1 0 1.523242 2.493066 0.491623 12 1 0 1.522177 -2.492967 0.492920 13 6 0 2.525692 0.781487 -0.488375 14 1 0 2.302493 1.153358 -1.481914 15 1 0 3.527606 1.131650 -0.259568 16 6 0 2.525672 -0.782322 -0.487658 17 1 0 2.303023 -1.155079 -1.480988 18 1 0 3.527446 -1.132310 -0.257957 19 6 0 -1.455258 1.141684 -0.277571 20 6 0 -1.455248 -1.141692 -0.277593 21 8 0 -1.936351 -0.000011 0.358582 22 8 0 -1.781983 -2.242478 0.025937 23 8 0 -1.781955 2.242465 0.026016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322599 0.000000 3 C 2.431501 2.841514 0.000000 4 C 1.465027 2.431489 1.322602 0.000000 5 H 1.072313 2.083459 3.370697 2.183950 0.000000 6 H 2.183952 3.370697 2.083452 1.072313 2.470799 7 C 3.142713 2.938602 3.517659 3.435784 3.647912 8 H 3.599351 2.988251 4.060249 4.105055 4.155823 9 C 3.435608 3.517723 2.938555 3.142604 4.068972 10 H 4.104901 4.060527 2.987949 3.599006 4.882532 11 H 3.411942 3.914361 1.074391 2.082463 4.257292 12 H 2.082465 1.074390 3.914355 3.411936 2.409387 13 C 2.922794 2.596426 1.515848 2.500323 3.993837 14 H 3.731817 3.336260 2.138301 3.247336 4.781749 15 H 3.623823 3.299394 2.109883 3.132799 4.668505 16 C 2.500303 1.515848 2.596408 2.922747 3.476587 17 H 3.247542 2.138315 3.336616 3.732173 4.142979 18 H 3.132486 2.109853 3.298975 3.623304 4.024581 19 C 3.468508 4.055175 3.155732 2.947384 3.820939 20 C 2.947423 3.155372 4.055498 3.469040 2.993548 21 O 3.131632 3.801281 3.801811 3.132041 3.117729 22 O 3.393472 3.501188 5.000565 4.253047 3.137516 23 O 4.252296 5.000166 3.501563 3.393177 4.573638 6 7 8 9 10 6 H 0.000000 7 C 4.069343 0.000000 8 H 4.882882 1.063223 0.000000 9 C 3.647820 1.315815 2.151817 0.000000 10 H 4.155342 2.151818 2.659854 1.063221 0.000000 11 H 2.409368 4.198586 4.818338 3.326783 3.155064 12 H 4.257303 3.326772 3.155493 4.198591 4.818653 13 C 3.476599 3.502434 3.641511 3.195418 3.017262 14 H 4.142796 3.378992 3.445117 2.895270 2.394533 15 H 4.024848 4.583494 4.661334 4.246251 3.963421 16 C 3.993793 3.195593 3.017372 3.502976 3.642363 17 H 4.782184 2.896018 2.395042 3.380367 3.446940 18 H 4.667901 4.246556 3.963874 4.584035 4.662249 19 C 2.993572 2.285904 3.331176 1.490251 2.241261 20 C 3.821877 1.490254 2.241272 2.285902 3.331173 21 O 3.118537 2.302437 3.309343 2.302434 3.309335 22 O 4.574915 2.438117 2.827512 3.441765 4.463637 23 O 3.137072 3.441768 4.463640 2.438112 2.827495 11 12 13 14 15 11 H 0.000000 12 H 4.986033 0.000000 13 C 2.212420 3.562588 0.000000 14 H 2.509362 4.219544 1.084078 0.000000 15 H 2.536773 4.210206 1.085725 1.730752 0.000000 16 C 3.562586 2.212429 1.563809 2.187513 2.172368 17 H 4.219978 2.509178 2.187499 2.308438 2.867159 18 H 4.209757 2.536988 2.172378 2.867553 2.263961 19 C 3.359964 4.761246 4.002767 3.946045 4.982907 20 C 4.761781 3.359269 4.426164 4.564894 5.476974 21 O 4.266370 4.265476 4.608460 4.762928 5.614053 22 O 5.793682 3.346384 5.288189 5.521617 6.297459 23 O 3.347225 5.793065 4.577649 4.488064 5.432026 16 17 18 19 20 16 C 0.000000 17 H 1.084078 0.000000 18 H 1.085728 1.730761 0.000000 19 C 4.426482 4.565962 5.477114 0.000000 20 C 4.002624 3.946256 4.982742 2.283376 0.000000 21 O 4.608447 4.763454 5.613849 1.392698 1.392700 22 O 4.577305 4.487820 5.431676 3.413417 1.187693 23 O 5.288558 5.522809 6.297578 1.187693 3.413420 21 22 23 21 O 0.000000 22 O 2.272254 0.000000 23 O 2.272254 4.484943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1709013 0.8086003 0.6322527 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.0789464230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000192 0.000000 0.000017 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.639643837 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.37D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.76D-06 2.07D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-08 1.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.83D-11 1.09D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.46D-13 6.95D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.001001720 -0.000094182 0.000417721 2 6 0.002774430 -0.000174046 0.001931748 3 6 0.002776039 0.000174000 0.001932009 4 6 0.001002604 0.000094674 0.000418172 5 1 0.000066298 -0.000004028 0.000023778 6 1 0.000066443 0.000004086 0.000023879 7 6 -0.003963907 -0.000010308 -0.003099348 8 1 -0.000422930 0.000007540 -0.000326072 9 6 -0.003963758 0.000011270 -0.003098763 10 1 -0.000422873 -0.000007421 -0.000325967 11 1 0.000353266 0.000003114 0.000251108 12 1 0.000353010 -0.000003151 0.000251075 13 6 0.001815398 0.000018110 0.001077592 14 1 0.000013253 -0.000025277 0.000129662 15 1 0.000160091 0.000012375 -0.000053442 16 6 0.001815853 -0.000019262 0.001077992 17 1 0.000013472 0.000025151 0.000129528 18 1 0.000160224 -0.000012568 -0.000053189 19 6 -0.001394318 0.000019495 -0.000799482 20 6 -0.001393761 -0.000019318 -0.000799685 21 8 -0.000428226 -0.000000133 -0.000086112 22 8 -0.000189892 0.000008794 0.000489091 23 8 -0.000192435 -0.000008916 0.000488703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003963907 RMS 0.001153511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 68 Maximum DWI gradient std dev = 0.003364180 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 5.23684 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920089 -0.732457 1.426594 2 6 0 1.597374 -1.421371 0.523742 3 6 0 1.597947 1.421450 0.522956 4 6 0 0.920454 0.733298 1.426237 5 1 0 0.304163 -1.234861 2.146371 6 1 0 0.304877 1.236363 2.145852 7 6 0 -0.563758 -0.657824 -1.368560 8 1 0 -0.049894 -1.329781 -2.012873 9 6 0 -0.563791 0.657848 -1.368564 10 1 0 -0.049969 1.329829 -2.012882 11 1 0 1.540249 2.494104 0.503551 12 1 0 1.539170 -2.494006 0.504846 13 6 0 2.533317 0.781505 -0.483788 14 1 0 2.303419 1.152380 -1.476321 15 1 0 3.536364 1.132514 -0.261519 16 6 0 2.533300 -0.782344 -0.483068 17 1 0 2.303963 -1.154108 -1.475398 18 1 0 3.536209 -1.133182 -0.259892 19 6 0 -1.461082 1.141661 -0.280869 20 6 0 -1.461069 -1.141669 -0.280891 21 8 0 -1.937770 -0.000012 0.358339 22 8 0 -1.782668 -2.242532 0.027420 23 8 0 -1.782648 2.242518 0.027498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322293 0.000000 3 C 2.432153 2.842821 0.000000 4 C 1.465755 2.432142 1.322296 0.000000 5 H 1.072312 2.083292 3.371252 2.184504 0.000000 6 H 2.184506 3.371251 2.083285 1.072313 2.471224 7 C 3.165479 2.972255 3.546009 3.456732 3.666197 8 H 3.623203 3.025938 4.088408 4.126178 4.175366 9 C 3.456552 3.546069 2.972212 3.165373 4.085396 10 H 4.126019 4.088680 3.025639 3.622859 4.899228 11 H 3.412814 3.915944 1.074380 2.082290 4.258162 12 H 2.082291 1.074379 3.915938 3.412808 2.409418 13 C 2.923037 2.596877 1.515909 2.500369 3.994070 14 H 3.727348 3.335108 2.137100 3.242385 4.777012 15 H 3.629427 3.301310 2.111006 3.138611 4.674347 16 C 2.500350 1.515909 2.596860 2.922994 3.476748 17 H 3.242601 2.137115 3.335473 3.727719 4.137987 18 H 3.138296 2.110976 3.300887 3.628905 4.030703 19 C 3.478177 4.070710 3.175228 2.958493 3.828242 20 C 2.958526 3.174861 4.071035 3.478712 3.002721 21 O 3.137674 3.813772 3.814308 3.138087 3.122207 22 O 3.397486 3.513591 5.009878 4.256656 3.140099 23 O 4.255905 5.009480 3.513980 3.397201 4.575650 6 7 8 9 10 6 H 0.000000 7 C 4.085775 0.000000 8 H 4.899586 1.063354 0.000000 9 C 3.666112 1.315672 2.151718 0.000000 10 H 4.174891 2.151719 2.659610 1.063352 0.000000 11 H 2.409400 4.226854 4.845930 3.362088 3.196367 12 H 4.258172 3.362071 3.196788 4.226853 4.846238 13 C 3.476758 3.527941 3.669961 3.223383 3.051582 14 H 4.137796 3.392514 3.462238 2.911540 2.420293 15 H 4.030971 4.608888 4.689497 4.273421 3.995996 16 C 3.994029 3.223564 3.051701 3.528488 3.670815 17 H 4.777463 2.912308 2.420823 3.393908 3.464077 18 H 4.673741 4.273738 3.996465 4.609441 4.690423 19 C 3.002757 2.286134 3.331563 1.490734 2.241990 20 C 3.829188 1.490737 2.242000 2.286132 3.331561 21 O 3.123025 2.302782 3.309835 2.302779 3.309828 22 O 4.576932 2.438401 2.828147 3.441894 4.463949 23 O 3.139671 3.441897 4.463952 2.438397 2.828131 11 12 13 14 15 11 H 0.000000 12 H 4.988110 0.000000 13 C 2.212242 3.562961 0.000000 14 H 2.510486 4.219624 1.084216 0.000000 15 H 2.534508 4.210433 1.085686 1.730980 0.000000 16 C 3.562959 2.212250 1.563850 2.186905 2.172995 17 H 4.220065 2.510299 2.186892 2.306489 2.867222 18 H 4.209977 2.534725 2.173004 2.867623 2.265697 19 C 3.384140 4.778800 4.015733 3.949770 4.997492 20 C 4.779341 3.383435 4.437892 4.567612 5.490594 21 O 4.282326 4.281423 4.616337 4.762527 5.624320 22 O 5.805532 3.365380 5.294701 5.521120 6.306070 23 O 3.366240 5.804911 4.585142 4.488409 5.441280 16 17 18 19 20 16 C 0.000000 17 H 1.084215 0.000000 18 H 1.085689 1.730989 0.000000 19 C 4.438217 4.568700 5.490744 0.000000 20 C 4.015591 3.949996 4.997329 2.283329 0.000000 21 O 4.616327 4.763069 5.624120 1.392564 1.392566 22 O 4.584793 4.488171 5.440924 3.413388 1.187595 23 O 5.295081 5.522333 6.306202 1.187595 3.413390 21 22 23 21 O 0.000000 22 O 2.272105 0.000000 23 O 2.272104 4.485050 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1681274 0.8028361 0.6294121 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.7506855272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000194 0.000000 0.000022 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.640416661 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.46D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-02 2.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 2.11D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-08 1.35D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.74D-11 1.07D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.39D-13 6.92D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.001011452 -0.000077213 0.000428348 2 6 0.002483489 -0.000135871 0.001696390 3 6 0.002485133 0.000135827 0.001696731 4 6 0.001012436 0.000077691 0.000428858 5 1 0.000068260 -0.000003080 0.000024937 6 1 0.000068425 0.000003141 0.000025051 7 6 -0.003660675 -0.000014060 -0.002800324 8 1 -0.000397883 0.000007898 -0.000297576 9 6 -0.003660579 0.000014949 -0.002799820 10 1 -0.000397840 -0.000007788 -0.000297488 11 1 0.000306675 0.000001369 0.000215365 12 1 0.000306411 -0.000001407 0.000215312 13 6 0.001722861 0.000015983 0.001020029 14 1 0.000030706 -0.000021588 0.000118639 15 1 0.000150035 0.000010933 -0.000031855 16 6 0.001723500 -0.000017041 0.001020721 17 1 0.000030990 0.000021427 0.000118536 18 1 0.000150180 -0.000011071 -0.000031525 19 6 -0.001300039 0.000019766 -0.000735944 20 6 -0.001299510 -0.000019613 -0.000736146 21 8 -0.000414399 -0.000000135 -0.000092173 22 8 -0.000208634 0.000013736 0.000407094 23 8 -0.000210991 -0.000013853 0.000406838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660675 RMS 0.001056341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000110 at pt 68 Maximum DWI gradient std dev = 0.003263490 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 = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 5.51249 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924839 -0.732785 1.428674 2 6 0 1.608555 -1.421932 0.531254 3 6 0 1.609136 1.422011 0.530469 4 6 0 0.925209 0.733629 1.428319 5 1 0 0.308057 -1.235039 2.147822 6 1 0 0.308780 1.236545 2.147309 7 6 0 -0.580415 -0.657767 -1.381247 8 1 0 -0.070926 -1.329673 -2.029284 9 6 0 -0.580448 0.657795 -1.381249 10 1 0 -0.070999 1.329727 -2.029287 11 1 0 1.556401 2.494968 0.514729 12 1 0 1.555306 -2.494871 0.516020 13 6 0 2.541221 0.781526 -0.479056 14 1 0 2.305316 1.151467 -1.470674 15 1 0 3.545222 1.133325 -0.262598 16 6 0 2.541208 -0.782370 -0.478333 17 1 0 2.305880 -1.153205 -1.469754 18 1 0 3.545073 -1.133997 -0.260951 19 6 0 -1.467013 1.141636 -0.284182 20 6 0 -1.466998 -1.141643 -0.284206 21 8 0 -1.939263 -0.000012 0.358066 22 8 0 -1.783477 -2.242576 0.028761 23 8 0 -1.783465 2.242561 0.028838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322027 0.000000 3 C 2.432731 2.843943 0.000000 4 C 1.466415 2.432721 1.322029 0.000000 5 H 1.072312 2.083151 3.371729 2.184998 0.000000 6 H 2.185000 3.371728 2.083145 1.072313 2.471584 7 C 3.188585 3.005527 3.574110 3.478010 3.684692 8 H 3.647643 3.063580 4.116638 4.147834 4.195331 9 C 3.477825 3.574166 3.005489 3.188484 4.102025 10 H 4.147668 4.116904 3.063286 3.647302 4.916295 11 H 3.413585 3.917282 1.074368 2.082154 4.258910 12 H 2.082155 1.074367 3.917278 3.413579 2.409478 13 C 2.923229 2.597272 1.515963 2.500374 3.994252 14 H 3.723217 3.334002 2.135986 3.237815 4.772627 15 H 3.634443 3.303062 2.112043 3.143792 4.679585 16 C 2.500357 1.515964 2.597255 2.923188 3.476861 17 H 3.238041 2.136003 3.334378 3.723604 4.133382 18 H 3.143474 2.112012 3.302631 3.633917 4.036170 19 C 3.488307 4.086066 3.194520 2.970161 3.835897 20 C 2.970186 3.194144 4.086393 3.488845 3.012358 21 O 3.144238 3.826076 3.826618 3.144657 3.127133 22 O 3.402087 3.525880 5.019036 4.260697 3.143256 23 O 4.259946 5.018638 3.526284 3.401814 4.578019 6 7 8 9 10 6 H 0.000000 7 C 4.102413 0.000000 8 H 4.916664 1.063479 0.000000 9 C 3.684617 1.315562 2.151648 0.000000 10 H 4.194863 2.151649 2.659400 1.063477 0.000000 11 H 2.409462 4.254462 4.873200 3.396477 3.237010 12 H 4.258919 3.396451 3.237421 4.254454 4.873501 13 C 3.476871 3.553889 3.699147 3.251781 3.086655 14 H 4.133183 3.407164 3.480607 2.929051 2.447591 15 H 4.036442 4.634680 4.718481 4.301007 4.029494 16 C 3.994214 3.251970 3.086784 3.554443 3.700006 17 H 4.773097 2.929844 2.448147 3.408583 3.482468 18 H 4.678972 4.301338 4.029980 4.635246 4.719420 19 C 3.012407 2.286364 3.331937 1.491193 2.242683 20 C 3.836851 1.491196 2.242692 2.286362 3.331935 21 O 3.127964 2.303111 3.310305 2.303108 3.310298 22 O 4.579308 2.438668 2.828740 3.442028 4.464246 23 O 3.142845 3.442031 4.464248 2.438664 2.828725 11 12 13 14 15 11 H 0.000000 12 H 4.989839 0.000000 13 C 2.212095 3.563282 0.000000 14 H 2.511512 4.219626 1.084350 0.000000 15 H 2.532532 4.210678 1.085649 1.731226 0.000000 16 C 3.563280 2.212102 1.563897 2.186347 2.173585 17 H 4.220078 2.511320 2.186333 2.304672 2.867300 18 H 4.210212 2.532752 2.173596 2.867712 2.267323 19 C 3.407462 4.795719 4.029094 3.954533 5.012288 20 C 4.796267 3.406744 4.449985 4.571259 5.504388 21 O 4.297573 4.296659 4.624534 4.763050 5.634647 22 O 5.816809 3.383570 5.301517 5.521418 6.314794 23 O 3.384450 5.816184 4.592983 4.489672 5.450711 16 17 18 19 20 16 C 0.000000 17 H 1.084349 0.000000 18 H 1.085652 1.731234 0.000000 19 C 4.450318 4.572373 5.504548 0.000000 20 C 4.028954 3.954777 5.012130 2.283279 0.000000 21 O 4.624528 4.763614 5.634451 1.392431 1.392433 22 O 4.592629 4.489445 5.450350 3.413352 1.187502 23 O 5.301908 5.522658 6.314938 1.187501 3.413354 21 22 23 21 O 0.000000 22 O 2.271960 0.000000 23 O 2.271959 4.485137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1654362 0.7970245 0.6265127 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.4222387991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000197 0.000000 0.000027 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.641123756 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-02 2.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 2.14D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-08 1.36D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.65D-11 1.06D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.33D-13 6.88D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 469 with 72 vectors. 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 0.001007053 -0.000063183 0.000432880 2 6 0.002224603 -0.000106261 0.001489900 3 6 0.002226290 0.000106219 0.001490318 4 6 0.001008139 0.000063651 0.000433457 5 1 0.000069058 -0.000002364 0.000025661 6 1 0.000069244 0.000002427 0.000025790 7 6 -0.003376760 -0.000016517 -0.002527269 8 1 -0.000373079 0.000008246 -0.000270359 9 6 -0.003376718 0.000017340 -0.002526838 10 1 -0.000373049 -0.000008142 -0.000270286 11 1 0.000266308 0.000000460 0.000184443 12 1 0.000266034 -0.000000498 0.000184370 13 6 0.001628723 0.000013881 0.000960929 14 1 0.000044436 -0.000018267 0.000108056 15 1 0.000140580 0.000009565 -0.000014349 16 6 0.001629568 -0.000014855 0.000961910 17 1 0.000044790 0.000018071 0.000107982 18 1 0.000140740 -0.000009651 -0.000013939 19 6 -0.001210133 0.000019663 -0.000676617 20 6 -0.001209628 -0.000019531 -0.000676816 21 8 -0.000395400 -0.000000138 -0.000092652 22 8 -0.000224313 0.000017152 0.000331781 23 8 -0.000226487 -0.000017267 0.000331648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003376760 RMS 0.000967305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 68 Maximum DWI gradient std dev = 0.003212478 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 5.78814 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929981 -0.733084 1.430946 2 6 0 1.619503 -1.422416 0.538466 3 6 0 1.620093 1.422494 0.537683 4 6 0 0.930357 0.733931 1.430594 5 1 0 0.312323 -1.235191 2.149446 6 1 0 0.313059 1.236701 2.148941 7 6 0 -0.597195 -0.657724 -1.393757 8 1 0 -0.092372 -1.329582 -2.045677 9 6 0 -0.597228 0.657756 -1.393757 10 1 0 -0.092444 1.329641 -2.045676 11 1 0 1.571750 2.495689 0.525193 12 1 0 1.570638 -2.495592 0.526481 13 6 0 2.549383 0.781550 -0.474197 14 1 0 2.308142 1.150620 -1.464997 15 1 0 3.554180 1.134077 -0.262856 16 6 0 2.549374 -0.782399 -0.473469 17 1 0 2.308731 -1.152371 -1.464077 18 1 0 3.554037 -1.134752 -0.261181 19 6 0 -1.473043 1.141609 -0.287507 20 6 0 -1.473025 -1.141615 -0.287532 21 8 0 -1.940813 -0.000013 0.357778 22 8 0 -1.784415 -2.242611 0.029949 23 8 0 -1.784412 2.242596 0.030026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321794 0.000000 3 C 2.433247 2.844909 0.000000 4 C 1.467015 2.433238 1.321796 0.000000 5 H 1.072312 2.083033 3.372140 2.185441 0.000000 6 H 2.185443 3.372139 2.083028 1.072313 2.471892 7 C 3.211992 3.038419 3.601963 3.499583 3.703374 8 H 3.672591 3.101118 4.144901 4.169955 4.215655 9 C 3.499393 3.602013 3.038387 3.211896 4.118837 10 H 4.169783 4.145162 3.100830 3.672254 4.933685 11 H 3.414269 3.918418 1.074356 2.082049 4.259556 12 H 2.082050 1.074355 3.918414 3.414264 2.409560 13 C 2.923380 2.597619 1.516012 2.500349 3.994394 14 H 3.719430 3.332957 2.134961 3.233632 4.768604 15 H 3.638912 3.304655 2.112993 3.148387 4.684257 16 C 2.500333 1.516012 2.597604 2.923342 3.476938 17 H 3.233870 2.134979 3.333346 3.719835 4.129171 18 H 3.148064 2.112962 3.304214 3.638376 4.041029 19 C 3.498868 4.101255 3.213615 2.982349 3.843885 20 C 2.982365 3.213230 4.101587 3.499410 3.022430 21 O 3.151276 3.838194 3.838743 3.151702 3.132470 22 O 3.407258 3.538074 5.028068 4.265161 3.146979 23 O 4.264408 5.027669 3.538493 3.406997 4.580747 6 7 8 9 10 6 H 0.000000 7 C 4.119237 0.000000 8 H 4.934065 1.063597 0.000000 9 C 3.703310 1.315480 2.151602 0.000000 10 H 4.215196 2.151602 2.659223 1.063595 0.000000 11 H 2.409545 4.281438 4.900140 3.429990 3.276977 12 H 4.259564 3.429952 3.277374 4.281420 4.900432 13 C 3.476947 3.580231 3.728980 3.280560 3.122370 14 H 4.128960 3.422889 3.500151 2.947739 2.476298 15 H 4.041307 4.660837 4.748201 4.328973 4.063811 16 C 3.994358 3.280758 3.122511 3.580794 3.729846 17 H 4.769095 2.948564 2.476885 3.424340 3.502040 18 H 4.683632 4.329320 4.064319 4.661418 4.749156 19 C 3.022496 2.286591 3.332296 1.491628 2.243338 20 C 3.844851 1.491631 2.243347 2.286590 3.332294 21 O 3.133316 2.303425 3.310753 2.303422 3.310746 22 O 4.582045 2.438913 2.829285 3.442163 4.464524 23 O 3.146587 3.442165 4.464526 2.438909 2.829272 11 12 13 14 15 11 H 0.000000 12 H 4.991281 0.000000 13 C 2.211972 3.563560 0.000000 14 H 2.512438 4.219569 1.084479 0.000000 15 H 2.530818 4.210937 1.085614 1.731481 0.000000 16 C 3.563557 2.211980 1.563949 2.185837 2.174137 17 H 4.220033 2.512239 2.185824 2.302991 2.867389 18 H 4.210457 2.531042 2.174148 2.867813 2.268830 19 C 3.429982 4.812047 4.042821 3.960294 5.027289 20 C 4.812604 3.429249 4.462418 4.575805 5.518349 21 O 4.312152 4.311225 4.633021 4.764461 5.645024 22 O 5.827572 3.401018 5.308627 5.522491 6.323635 23 O 3.401921 5.826942 4.601160 4.491826 5.460326 16 17 18 19 20 16 C 0.000000 17 H 1.084478 0.000000 18 H 1.085618 1.731490 0.000000 19 C 4.462760 4.576951 5.518519 0.000000 20 C 4.042685 3.960562 5.027136 2.283224 0.000000 21 O 4.633021 4.765051 5.644832 1.392301 1.392303 22 O 4.600802 4.491613 5.459962 3.413309 1.187413 23 O 5.309030 5.523764 6.323790 1.187413 3.413311 21 22 23 21 O 0.000000 22 O 2.271823 0.000000 23 O 2.271823 4.485207 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1628268 0.7911758 0.6235581 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.0948228112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000200 0.000000 0.000033 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.641770802 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-02 2.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 2.18D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-08 1.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.56D-11 1.06D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-13 6.69D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000990397 -0.000051608 0.000431257 2 6 0.001995055 -0.000083308 0.001309531 3 6 0.001996795 0.000083271 0.001310026 4 6 0.000991591 0.000052069 0.000431907 5 1 0.000068822 -0.000001825 0.000025936 6 1 0.000069030 0.000001890 0.000026082 7 6 -0.003111331 -0.000018011 -0.002278437 8 1 -0.000348777 0.000008572 -0.000244651 9 6 -0.003111342 0.000018777 -0.002278071 10 1 -0.000348760 -0.000008474 -0.000244590 11 1 0.000231597 0.000000056 0.000157933 12 1 0.000231312 -0.000000095 0.000157842 13 6 0.001534461 0.000011879 0.000901366 14 1 0.000054822 -0.000015337 0.000098091 15 1 0.000131620 0.000008298 -0.000000489 16 6 0.001535534 -0.000012780 0.000902640 17 1 0.000055251 0.000015103 0.000098042 18 1 0.000131800 -0.000008334 0.000000004 19 6 -0.001124590 0.000019284 -0.000621335 20 6 -0.001124104 -0.000019172 -0.000621533 21 8 -0.000372377 -0.000000141 -0.000089351 22 8 -0.000237404 0.000019472 0.000263911 23 8 -0.000239402 -0.000019586 0.000263892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111342 RMS 0.000885717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000097 at pt 68 Maximum DWI gradient std dev = 0.003223184 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 6.06379 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935481 -0.733357 1.433394 2 6 0 1.630237 -1.422833 0.545398 3 6 0 1.630837 1.422911 0.544618 4 6 0 0.935865 0.734206 1.433046 5 1 0 0.316935 -1.235321 2.151228 6 1 0 0.317686 1.236835 2.150734 7 6 0 -0.614080 -0.657692 -1.406078 8 1 0 -0.114175 -1.329506 -2.062001 9 6 0 -0.614113 0.657729 -1.406076 10 1 0 -0.114246 1.329572 -2.061995 11 1 0 1.586362 2.496292 0.534994 12 1 0 1.585230 -2.496196 0.536274 13 6 0 2.557781 0.781575 -0.469230 14 1 0 2.311842 1.149840 -1.459310 15 1 0 3.563238 1.134770 -0.262352 16 6 0 2.557779 -0.782429 -0.468494 17 1 0 2.312465 -1.151607 -1.458387 18 1 0 3.563104 -1.135444 -0.260642 19 6 0 -1.479163 1.141580 -0.290839 20 6 0 -1.479142 -1.141585 -0.290865 21 8 0 -1.942405 -0.000014 0.357486 22 8 0 -1.785490 -2.242640 0.030976 23 8 0 -1.785494 2.242624 0.031053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321590 0.000000 3 C 2.433708 2.845745 0.000000 4 C 1.467562 2.433699 1.321592 0.000000 5 H 1.072313 2.082935 3.372497 2.185840 0.000000 6 H 2.185842 3.372496 2.082930 1.072314 2.472157 7 C 3.235655 3.070937 3.629570 3.521411 3.722213 8 H 3.697967 3.138505 4.173168 4.192475 4.236275 9 C 3.521214 3.629614 3.070914 3.235567 4.135807 10 H 4.192296 4.173422 3.138226 3.697635 4.951348 11 H 3.414879 3.919385 1.074345 2.081969 4.260118 12 H 2.081970 1.074344 3.919381 3.414874 2.409658 13 C 2.923500 2.597927 1.516056 2.500302 3.994504 14 H 3.715984 3.331980 2.134025 3.229828 4.764938 15 H 3.642878 3.306099 2.113859 3.152447 4.688410 16 C 2.500287 1.516056 2.597912 2.923464 3.476987 17 H 3.230080 2.134046 3.332386 3.716410 4.125345 18 H 3.152115 2.113827 3.305644 3.642328 4.045331 19 C 3.509825 4.116294 3.232528 2.995011 3.852184 20 C 2.995017 3.232132 4.116631 3.510373 3.032903 21 O 3.158734 3.850130 3.850688 3.159168 3.138171 22 O 3.412975 3.550198 5.037002 4.270033 3.151246 23 O 4.269277 5.036601 3.550633 3.412727 4.583826 6 7 8 9 10 6 H 0.000000 7 C 4.136222 0.000000 8 H 4.951741 1.063707 0.000000 9 C 3.722164 1.315421 2.151576 0.000000 10 H 4.235829 2.151576 2.659077 1.063706 0.000000 11 H 2.409644 4.307821 4.926758 3.462681 3.316272 12 H 4.260125 3.462628 3.316652 4.307792 4.927039 13 C 3.476995 3.606920 3.759379 3.309672 3.158627 14 H 4.125123 3.439626 3.520789 2.967528 2.506280 15 H 4.045616 4.687325 4.778573 4.357285 4.098848 16 C 3.994471 3.309881 3.158781 3.607494 3.760254 17 H 4.765454 2.968392 2.506906 3.441117 3.522714 18 H 4.687769 4.357652 4.099382 4.687923 4.779548 19 C 3.032988 2.286812 3.332638 1.492038 2.243955 20 C 3.853165 1.492041 2.243964 2.286811 3.332636 21 O 3.139035 2.303725 3.311177 2.303722 3.311171 22 O 4.585136 2.439136 2.829781 3.442293 4.464782 23 O 3.150877 3.442295 4.464784 2.439132 2.829768 11 12 13 14 15 11 H 0.000000 12 H 4.992488 0.000000 13 C 2.211871 3.563800 0.000000 14 H 2.513265 4.219467 1.084603 0.000000 15 H 2.529336 4.211203 1.085583 1.731741 0.000000 16 C 3.563798 2.211878 1.564005 2.185376 2.174649 17 H 4.219948 2.513058 2.185362 2.301448 2.867483 18 H 4.210707 2.529566 2.174660 2.867924 2.270215 19 C 3.451766 4.827839 4.056888 3.967003 5.042486 20 C 4.828407 3.451015 4.475165 4.581207 5.532469 21 O 4.326113 4.325171 4.641768 4.766711 5.655444 22 O 5.837885 3.417802 5.316021 5.524310 6.332601 23 O 3.418731 5.837246 4.609662 4.494833 5.470134 16 17 18 19 20 16 C 0.000000 17 H 1.084602 0.000000 18 H 1.085587 1.731749 0.000000 19 C 4.475520 4.582392 5.532649 0.000000 20 C 4.056757 3.967303 5.042340 2.283165 0.000000 21 O 4.641775 4.767335 5.655255 1.392176 1.392177 22 O 4.609302 4.494639 5.469769 3.413260 1.187330 23 O 5.316439 5.525623 6.332766 1.187329 3.413262 21 22 23 21 O 0.000000 22 O 2.271697 0.000000 23 O 2.271696 4.485264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1602994 0.7853001 0.6205521 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.7696900020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000205 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.642362946 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 2.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 2.21D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-08 1.39D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.47D-11 1.05D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.23D-13 6.65D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000963463 -0.000042087 0.000423762 2 6 0.001791916 -0.000065496 0.001152434 3 6 0.001793721 0.000065464 0.001153010 4 6 0.000964773 0.000042543 0.000424496 5 1 0.000067685 -0.000001418 0.000025763 6 1 0.000067916 0.000001485 0.000025928 7 6 -0.002863504 -0.000018798 -0.002052012 8 1 -0.000325166 0.000008869 -0.000220575 9 6 -0.002863565 0.000019516 -0.002051702 10 1 -0.000325161 -0.000008777 -0.000220525 11 1 0.000201908 -0.000000069 0.000135367 12 1 0.000201609 0.000000029 0.000135256 13 6 0.001441285 0.000010034 0.000842259 14 1 0.000062281 -0.000012796 0.000088848 15 1 0.000123086 0.000007148 0.000010193 16 6 0.001442613 -0.000010872 0.000843836 17 1 0.000062793 0.000012523 0.000088824 18 1 0.000123289 -0.000007135 0.000010776 19 6 -0.001043388 0.000018708 -0.000569887 20 6 -0.001042917 -0.000018613 -0.000570084 21 8 -0.000346558 -0.000000144 -0.000083698 22 8 -0.000248122 0.000020995 0.000203824 23 8 -0.000249957 -0.000021110 0.000203909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863565 RMS 0.000810901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 68 Maximum DWI gradient std dev = 0.003298978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 6.33945 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941305 -0.733605 1.435998 2 6 0 1.640779 -1.423196 0.552070 3 6 0 1.641390 1.423274 0.551295 4 6 0 0.941697 0.734457 1.435655 5 1 0 0.321857 -1.235434 2.153152 6 1 0 0.322627 1.236953 2.152669 7 6 0 -0.631049 -0.657669 -1.418202 8 1 0 -0.136282 -1.329445 -2.078213 9 6 0 -0.631083 0.657710 -1.418198 10 1 0 -0.136353 1.329516 -2.078203 11 1 0 1.600313 2.496799 0.544185 12 1 0 1.599157 -2.496703 0.545457 13 6 0 2.566397 0.781601 -0.464169 14 1 0 2.316357 1.149125 -1.453625 15 1 0 3.572397 1.135406 -0.261152 16 6 0 2.566405 -0.782461 -0.463422 17 1 0 2.317021 -1.150913 -1.452698 18 1 0 3.572272 -1.136075 -0.259395 19 6 0 -1.485365 1.141549 -0.294174 20 6 0 -1.485341 -1.141553 -0.294201 21 8 0 -1.944022 -0.000014 0.357201 22 8 0 -1.786706 -2.242663 0.031837 23 8 0 -1.786719 2.242646 0.031915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321412 0.000000 3 C 2.434122 2.846471 0.000000 4 C 1.468062 2.434113 1.321413 0.000000 5 H 1.072314 2.082852 3.372809 2.186200 0.000000 6 H 2.186202 3.372808 2.082847 1.072315 2.472387 7 C 3.259528 3.103097 3.656942 3.543452 3.741178 8 H 3.723694 3.175709 4.201415 4.215329 4.257132 9 C 3.543247 3.656978 3.103083 3.259449 4.152906 10 H 4.215143 4.201662 3.175440 3.723371 4.969234 11 H 3.415426 3.920213 1.074334 2.081909 4.260609 12 H 2.081909 1.074333 3.920209 3.415421 2.409767 13 C 2.923595 2.598200 1.516096 2.500241 3.994591 14 H 3.712865 3.331075 2.133177 3.226389 4.761616 15 H 3.646390 3.307404 2.114645 3.156025 4.692094 16 C 2.500226 1.516097 2.598186 2.923561 3.477015 17 H 3.226656 2.133199 3.331502 3.713317 4.121890 18 H 3.155682 2.114611 3.306930 3.645821 4.049129 19 C 3.521140 4.131201 3.251274 3.008099 3.860764 20 C 3.008093 3.250866 4.131544 3.521694 3.043734 21 O 3.166555 3.861893 3.862461 3.166999 3.144187 22 O 3.419206 3.562278 5.045867 4.275293 3.156030 23 O 4.274534 5.045464 3.562732 3.418973 4.587241 6 7 8 9 10 6 H 0.000000 7 C 4.153338 0.000000 8 H 4.969644 1.063810 0.000000 9 C 3.741147 1.315380 2.151565 0.000000 10 H 4.256702 2.151565 2.658961 1.063808 0.000000 11 H 2.409754 4.333660 4.953067 3.494613 3.354918 12 H 4.260616 3.494542 3.355277 4.333617 4.953337 13 C 3.477023 3.633915 3.790267 3.339071 3.195336 14 H 4.121654 3.457306 3.542436 2.988335 2.537404 15 H 4.049425 4.714111 4.809521 4.385908 4.134510 16 C 3.994559 3.339295 3.195505 3.634504 3.791156 17 H 4.762162 2.989247 2.538078 3.458848 3.544408 18 H 4.691429 4.386298 4.135077 4.714730 4.810519 19 C 3.043842 2.287025 3.332961 1.492424 2.244533 20 C 3.861763 1.492427 2.244541 2.287023 3.332959 21 O 3.145074 2.304011 3.311578 2.304008 3.311573 22 O 4.588566 2.439336 2.830226 3.442417 4.465020 23 O 3.155686 3.442418 4.465021 2.439333 2.830214 11 12 13 14 15 11 H 0.000000 12 H 4.993503 0.000000 13 C 2.211787 3.564011 0.000000 14 H 2.513999 4.219333 1.084720 0.000000 15 H 2.528057 4.211473 1.085555 1.731998 0.000000 16 C 3.564008 2.211794 1.564062 2.184960 2.175119 17 H 4.219836 2.513783 2.184945 2.300038 2.867577 18 H 4.210954 2.528295 2.175131 2.868039 2.271481 19 C 3.472889 4.843153 4.071269 3.974603 5.057873 20 C 4.843734 3.472116 4.488206 4.587415 5.546742 21 O 4.339510 4.338550 4.650747 4.769742 5.665899 22 O 5.847811 3.434008 5.323692 5.526839 6.341701 23 O 3.434967 5.847163 4.618481 4.498649 5.480145 16 17 18 19 20 16 C 0.000000 17 H 1.084719 0.000000 18 H 1.085559 1.732006 0.000000 19 C 4.488574 4.588649 5.546933 0.000000 20 C 4.071146 3.974942 5.057736 2.283102 0.000000 21 O 4.650762 4.770408 5.665715 1.392056 1.392057 22 O 4.618121 4.498482 5.479781 3.413206 1.187251 23 O 5.324126 5.528200 6.341876 1.187250 3.413207 21 22 23 21 O 0.000000 22 O 2.271581 0.000000 23 O 2.271581 4.485309 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1578547 0.7794062 0.6174982 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4480635750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000210 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.642904822 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.78D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-06 2.24D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-08 1.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.39D-11 1.05D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.17D-13 6.61D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.000928218 -0.000034276 0.000410959 2 6 0.001612181 -0.000051632 0.001015759 3 6 0.001614066 0.000051604 0.001016422 4 6 0.000929656 0.000034729 0.000411789 5 1 0.000065783 -0.000001107 0.000025164 6 1 0.000066041 0.000001177 0.000025352 7 6 -0.002632338 -0.000019071 -0.001846155 8 1 -0.000302380 0.000009129 -0.000198175 9 6 -0.002632447 0.000019750 -0.001845892 10 1 -0.000302385 -0.000009042 -0.000198134 11 1 0.000176587 -0.000000060 0.000116249 12 1 0.000176270 0.000000019 0.000116117 13 6 0.001350147 0.000008379 0.000784357 14 1 0.000067248 -0.000010628 0.000080371 15 1 0.000114935 0.000006123 0.000018176 16 6 0.001351761 -0.000009164 0.000786253 17 1 0.000067852 0.000010313 0.000080370 18 1 0.000115165 -0.000006061 0.000018856 19 6 -0.000966478 0.000017998 -0.000522032 20 6 -0.000966020 -0.000017916 -0.000522231 21 8 -0.000319154 -0.000000147 -0.000076802 22 8 -0.000256511 0.000021921 0.000151523 23 8 -0.000258199 -0.000022037 0.000151705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632447 RMS 0.000742215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 68 Maximum DWI gradient std dev = 0.003435948 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 6.61510 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947415 -0.733833 1.438736 2 6 0 1.651153 -1.423513 0.558505 3 6 0 1.651777 1.423590 0.557735 4 6 0 0.947817 0.734687 1.438399 5 1 0 0.327054 -1.235532 2.155192 6 1 0 0.327847 1.237057 2.154725 7 6 0 -0.648088 -0.657654 -1.430123 8 1 0 -0.158646 -1.329396 -2.094277 9 6 0 -0.648122 0.657699 -1.430118 10 1 0 -0.158718 1.329474 -2.094264 11 1 0 1.613678 2.497228 0.552825 12 1 0 1.612496 -2.497132 0.554086 13 6 0 2.575215 0.781627 -0.459028 14 1 0 2.321622 1.148471 -1.447954 15 1 0 3.581656 1.135986 -0.259320 16 6 0 2.575235 -0.782492 -0.458268 17 1 0 2.322342 -1.150284 -1.447019 18 1 0 3.581543 -1.136645 -0.257505 19 6 0 -1.491642 1.141515 -0.297507 20 6 0 -1.491615 -1.141519 -0.297536 21 8 0 -1.945650 -0.000015 0.356931 22 8 0 -1.788070 -2.242680 0.032533 23 8 0 -1.788091 2.242662 0.032612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321254 0.000000 3 C 2.434494 2.847104 0.000000 4 C 1.468520 2.434486 1.321256 0.000000 5 H 1.072315 2.082782 3.373083 2.186528 0.000000 6 H 2.186529 3.373083 2.082778 1.072316 2.472589 7 C 3.283563 3.134914 3.684092 3.565662 3.760230 8 H 3.749699 3.212706 4.229625 4.238455 4.278166 9 C 3.565448 3.684119 3.134913 3.283494 4.170101 10 H 4.238260 4.229864 3.212451 3.749386 4.987294 11 H 3.415918 3.920924 1.074324 2.081865 4.261042 12 H 2.081865 1.074324 3.920921 3.415913 2.409883 13 C 2.923672 2.598443 1.516134 2.500171 3.994659 14 H 3.710053 3.330242 2.132410 3.223289 4.758617 15 H 3.649498 3.308582 2.115355 3.159176 4.695359 16 C 2.500158 1.516134 2.598430 2.923639 3.477029 17 H 3.223575 2.132435 3.330695 3.710536 4.118782 18 H 3.158817 2.115319 3.308084 3.648903 4.052479 19 C 3.532770 4.145996 3.269875 3.021562 3.869592 20 C 3.021541 3.269452 4.146346 3.533333 3.054876 21 O 3.174683 3.873495 3.874074 3.175139 3.150465 22 O 3.425917 3.574344 5.054693 4.280917 3.161294 23 O 4.280152 5.054286 3.574818 3.425700 4.590972 6 7 8 9 10 6 H 0.000000 7 C 4.170553 0.000000 8 H 4.987722 1.063904 0.000000 9 C 3.760221 1.315353 2.151568 0.000000 10 H 4.277755 2.151568 2.658871 1.063903 0.000000 11 H 2.409871 4.359008 4.979090 3.525857 3.392951 12 H 4.261048 3.525763 3.393284 4.358947 4.979345 13 C 3.477037 3.661179 3.821577 3.368720 3.232417 14 H 4.118530 3.475857 3.565009 3.010076 2.569545 15 H 4.052789 4.741165 4.840974 4.414810 4.170713 16 C 3.994629 3.368961 3.232605 3.661786 3.822484 17 H 4.759198 3.011050 2.570277 3.477463 3.567041 18 H 4.694663 4.415229 4.171318 4.741810 4.842001 19 C 3.055013 2.287228 3.333266 1.492786 2.245072 20 C 3.870613 1.492789 2.245080 2.287227 3.333265 21 O 3.151380 2.304282 3.311957 2.304280 3.311951 22 O 4.592316 2.439515 2.830624 3.442532 4.465237 23 O 3.160981 3.442533 4.465238 2.439511 2.830613 11 12 13 14 15 11 H 0.000000 12 H 4.994360 0.000000 13 C 2.211716 3.564195 0.000000 14 H 2.514647 4.219176 1.084831 0.000000 15 H 2.526954 4.211741 1.085530 1.732250 0.000000 16 C 3.564192 2.211722 1.564119 2.184587 2.175550 17 H 4.219707 2.514419 2.184571 2.298756 2.867670 18 H 4.211195 2.527202 2.175563 2.868157 2.272631 19 C 3.493427 4.858048 4.085943 3.983034 5.073444 20 C 4.858645 3.492629 4.501519 4.594376 5.561165 21 O 4.352403 4.351421 4.659933 4.773494 5.676387 22 O 5.857416 3.449727 5.331634 5.530038 6.350946 23 O 3.450719 5.856755 4.627610 4.503229 5.490368 16 17 18 19 20 16 C 0.000000 17 H 1.084830 0.000000 18 H 1.085535 1.732258 0.000000 19 C 4.501903 4.595671 5.561368 0.000000 20 C 4.085830 3.983423 5.073319 2.283033 0.000000 21 O 4.659959 4.774213 5.676207 1.391942 1.391943 22 O 4.627253 4.503098 5.490008 3.413147 1.187176 23 O 5.332086 5.531460 6.351131 1.187176 3.413148 21 22 23 21 O 0.000000 22 O 2.271478 0.000000 23 O 2.271477 4.485342 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554939 0.7735023 0.6143995 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.1310884458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000215 0.000000 0.000051 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.643400583 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-06 2.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-08 1.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.31D-11 1.05D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.11D-13 6.57D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.000886526 -0.000027884 0.000393596 2 6 0.001452896 -0.000040790 0.000896757 3 6 0.001454879 0.000040765 0.000897517 4 6 0.000888107 0.000028334 0.000394537 5 1 0.000063254 -0.000000866 0.000024179 6 1 0.000063541 0.000000939 0.000024392 7 6 -0.002416844 -0.000018975 -0.001659053 8 1 -0.000280504 0.000009350 -0.000177434 9 6 -0.002416995 0.000019626 -0.001658829 10 1 -0.000280519 -0.000009266 -0.000177400 11 1 0.000154996 -0.000000003 0.000100087 12 1 0.000154659 -0.000000039 0.000099933 13 6 0.001261756 0.000006925 0.000728233 14 1 0.000070148 -0.000008803 0.000072653 15 1 0.000107146 0.000005224 0.000023920 16 6 0.001263696 -0.000007669 0.000730475 17 1 0.000070856 0.000008441 0.000072676 18 1 0.000107406 -0.000005111 0.000024708 19 6 -0.000893782 0.000017208 -0.000477522 20 6 -0.000893331 -0.000017137 -0.000477724 21 8 -0.000291281 -0.000000151 -0.000069506 22 8 -0.000262526 0.000022386 0.000106768 23 8 -0.000264083 -0.000022504 0.000107039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416995 RMS 0.000679053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.003626317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 6.89076 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953774 -0.734041 1.441581 2 6 0 1.661381 -1.423791 0.564723 3 6 0 1.662020 1.423867 0.563959 4 6 0 0.954188 0.734899 1.441252 5 1 0 0.332488 -1.235618 2.157323 6 1 0 0.333308 1.237149 2.156875 7 6 0 -0.665180 -0.657644 -1.441836 8 1 0 -0.181224 -1.329359 -2.110163 9 6 0 -0.665216 0.657694 -1.441829 10 1 0 -0.181298 1.329444 -2.110147 11 1 0 1.626536 2.497592 0.560974 12 1 0 1.625323 -2.497497 0.562220 13 6 0 2.584223 0.781652 -0.453818 14 1 0 2.327580 1.147874 -1.442302 15 1 0 3.591017 1.136514 -0.256919 16 6 0 2.584259 -0.782524 -0.453040 17 1 0 2.328369 -1.149718 -1.441356 18 1 0 3.590921 -1.137158 -0.255031 19 6 0 -1.497986 1.141479 -0.300835 20 6 0 -1.497956 -1.141482 -0.300866 21 8 0 -1.947278 -0.000016 0.356679 22 8 0 -1.789586 -2.242692 0.033065 23 8 0 -1.789615 2.242674 0.033146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321114 0.000000 3 C 2.434831 2.847658 0.000000 4 C 1.468940 2.434823 1.321116 0.000000 5 H 1.072316 2.082724 3.373326 2.186826 0.000000 6 H 2.186827 3.373325 2.082720 1.072317 2.472768 7 C 3.307710 3.166410 3.711033 3.587997 3.779331 8 H 3.775912 3.249481 4.257785 4.261792 4.299317 9 C 3.587772 3.711049 3.166423 3.307656 4.187355 10 H 4.261588 4.258016 3.249243 3.775612 5.005479 11 H 3.416362 3.921540 1.074315 2.081833 4.261426 12 H 2.081833 1.074315 3.921537 3.416358 2.410002 13 C 2.923735 2.598662 1.516169 2.500098 3.994715 14 H 3.707523 3.329479 2.131719 3.220502 4.755915 15 H 3.652250 3.309645 2.115996 3.161953 4.698254 16 C 2.500084 1.516169 2.598648 2.923704 3.477033 17 H 3.220811 2.131747 3.329963 3.708043 4.115994 18 H 3.161572 2.115958 3.309117 3.651621 4.055432 19 C 3.544675 4.160698 3.288351 3.035348 3.878630 20 C 3.035311 3.287911 4.161057 3.545249 3.066281 21 O 3.183066 3.884950 3.885542 3.183536 3.156954 22 O 3.433070 3.586424 5.063506 4.286879 3.166996 23 O 4.286106 5.063093 3.586920 3.432872 4.594994 6 7 8 9 10 6 H 0.000000 7 C 4.187832 0.000000 8 H 5.005929 1.063991 0.000000 9 C 3.779350 1.315338 2.151581 0.000000 10 H 4.298931 2.151580 2.658803 1.063989 0.000000 11 H 2.409991 4.383917 5.004851 3.556483 3.430411 12 H 4.261432 3.556362 3.430713 4.383835 5.005088 13 C 3.477041 3.688682 3.853252 3.398586 3.269802 14 H 4.115722 3.495212 3.588428 3.032672 2.602585 15 H 4.055761 4.768463 4.872868 4.443962 4.207378 16 C 3.994686 3.398848 3.270013 3.689312 3.854182 17 H 4.756540 3.033723 2.603388 3.496897 3.590537 18 H 4.697517 4.444416 4.208032 4.769139 4.873932 19 C 3.066452 2.287421 3.333553 1.493125 2.245575 20 C 3.879678 1.493128 2.245582 2.287420 3.333551 21 O 3.157903 2.304541 3.312312 2.304538 3.312307 22 O 4.596361 2.439673 2.830978 3.442639 4.465434 23 O 3.166719 3.442640 4.465435 2.439669 2.830967 11 12 13 14 15 11 H 0.000000 12 H 4.995090 0.000000 13 C 2.211655 3.564358 0.000000 14 H 2.515217 4.219005 1.084936 0.000000 15 H 2.525998 4.212004 1.085509 1.732494 0.000000 16 C 3.564354 2.211661 1.564176 2.184252 2.175944 17 H 4.219570 2.514975 2.184236 2.297592 2.867757 18 H 4.211423 2.526261 2.175958 2.868277 2.273674 19 C 3.513459 4.872584 4.100892 3.992235 5.089195 20 C 4.873201 3.512629 4.515089 4.602038 5.575737 21 O 4.364851 4.363844 4.669305 4.777906 5.686907 22 O 5.866760 3.465045 5.339843 5.533868 6.360347 23 O 3.466075 5.866084 4.637044 4.508528 5.500812 16 17 18 19 20 16 C 0.000000 17 H 1.084934 0.000000 18 H 1.085514 1.732502 0.000000 19 C 4.515494 4.603408 5.575954 0.000000 20 C 4.100792 3.992687 5.089085 2.282962 0.000000 21 O 4.669346 4.778692 5.686732 1.391833 1.391834 22 O 4.636692 4.508444 5.500460 3.413083 1.187106 23 O 5.340316 5.535366 6.360541 1.187106 3.413084 21 22 23 21 O 0.000000 22 O 2.271385 0.000000 23 O 2.271385 4.485366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1532186 0.7675952 0.6112591 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.8198009792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000222 0.000000 0.000057 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.643853942 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 2.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-06 2.29D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-08 1.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.23D-11 1.04D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-13 6.52D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 468 with 72 vectors. 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 0.000840070 -0.000022661 0.000372511 2 6 0.001311270 -0.000032261 0.000792866 3 6 0.001313374 0.000032237 0.000793738 4 6 0.000841817 0.000023108 0.000373583 5 1 0.000060228 -0.000000677 0.000022858 6 1 0.000060548 0.000000752 0.000023102 7 6 -0.002215996 -0.000018621 -0.001488963 8 1 -0.000259586 0.000009528 -0.000158297 9 6 -0.002216186 0.000019254 -0.001488770 10 1 -0.000259611 -0.000009446 -0.000158268 11 1 0.000136545 0.000000058 0.000086420 12 1 0.000136183 -0.000000103 0.000086240 13 6 0.001176598 0.000005667 0.000674293 14 1 0.000071377 -0.000007283 0.000065655 15 1 0.000099708 0.000004446 0.000027850 16 6 0.001178914 -0.000006381 0.000676922 17 1 0.000072205 0.000006869 0.000065704 18 1 0.000100003 -0.000004279 0.000028760 19 6 -0.000825181 0.000016383 -0.000436106 20 6 -0.000824736 -0.000016318 -0.000436315 21 8 -0.000263901 -0.000000154 -0.000062422 22 8 -0.000266097 0.000022487 0.000069143 23 8 -0.000267545 -0.000022606 0.000069498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216186 RMS 0.000620860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 34 Maximum DWI gradient std dev = 0.003860035 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 7.16642 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960347 -0.734232 1.444508 2 6 0 1.671488 -1.424035 0.570744 3 6 0 1.672145 1.424111 0.569987 4 6 0 0.960776 0.735093 1.444188 5 1 0 0.338119 -1.235695 2.159514 6 1 0 0.338973 1.237232 2.159090 7 6 0 -0.682315 -0.657638 -1.453339 8 1 0 -0.203980 -1.329331 -2.125847 9 6 0 -0.682352 0.657693 -1.453330 10 1 0 -0.204057 1.329424 -2.125828 11 1 0 1.638958 2.497905 0.568686 12 1 0 1.637708 -2.497809 0.569914 13 6 0 2.593412 0.781677 -0.448547 14 1 0 2.334173 1.147327 -1.436673 15 1 0 3.600483 1.136997 -0.254008 16 6 0 2.593469 -0.782554 -0.447747 17 1 0 2.335051 -1.149212 -1.435711 18 1 0 3.600407 -1.137618 -0.252027 19 6 0 -1.504394 1.141442 -0.304155 20 6 0 -1.504361 -1.141444 -0.304187 21 8 0 -1.948898 -0.000017 0.356451 22 8 0 -1.791257 -2.242700 0.033439 23 8 0 -1.791294 2.242680 0.033522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320989 0.000000 3 C 2.435136 2.848146 0.000000 4 C 1.469325 2.435128 1.320991 0.000000 5 H 1.072318 2.082675 3.373542 2.187098 0.000000 6 H 2.187100 3.373541 2.082671 1.072319 2.472927 7 C 3.331924 3.197603 3.737781 3.610416 3.798439 8 H 3.802267 3.286024 4.285886 4.285284 4.320528 9 C 3.610177 3.737784 3.197635 3.331887 4.204631 10 H 4.285068 4.286106 3.285805 3.801983 5.023737 11 H 3.416765 3.922075 1.074307 2.081811 4.261769 12 H 2.081811 1.074306 3.922072 3.416760 2.410123 13 C 2.923788 2.598858 1.516202 2.500023 3.994761 14 H 3.705248 3.328780 2.131097 3.217998 4.753481 15 H 3.654691 3.310607 2.116575 3.164403 4.700826 16 C 2.500010 1.516202 2.598844 2.923757 3.477031 17 H 3.218335 2.131128 3.329303 3.705814 4.113497 18 H 3.163996 2.116534 3.310039 3.654018 4.058038 19 C 3.556814 4.175326 3.306725 3.049408 3.887840 20 C 3.049351 3.306264 4.175697 3.557402 3.077895 21 O 3.191652 3.896273 3.896882 3.192140 3.163603 22 O 3.440627 3.598543 5.072330 4.293151 3.173089 23 O 4.292367 5.071910 3.599064 3.440449 4.599276 6 7 8 9 10 6 H 0.000000 7 C 4.205140 0.000000 8 H 5.024215 1.064070 0.000000 9 C 3.798493 1.315331 2.151601 0.000000 10 H 4.320173 2.151601 2.658755 1.064068 0.000000 11 H 2.410112 4.408439 5.030374 3.586559 3.467341 12 H 4.261775 3.586403 3.467605 4.408332 5.030590 13 C 3.477038 3.716398 3.885240 3.428643 3.307435 14 H 4.113200 3.515305 3.612619 3.056050 2.636419 15 H 4.058391 4.795983 4.905149 4.473341 4.244438 16 C 3.994732 3.428932 3.307674 3.717057 3.886201 17 H 4.754160 3.057196 2.637311 3.517092 3.614825 18 H 4.700038 4.473839 4.245152 4.796697 4.906258 19 C 3.078109 2.287603 3.333821 1.493442 2.246042 20 C 3.888922 1.493445 2.246049 2.287602 3.333819 21 O 3.164592 2.304786 3.312645 2.304783 3.312641 22 O 4.600673 2.439812 2.831291 3.442736 4.465613 23 O 3.172854 3.442737 4.465614 2.439808 2.831281 11 12 13 14 15 11 H 0.000000 12 H 4.995714 0.000000 13 C 2.211602 3.564500 0.000000 14 H 2.515720 4.218824 1.085033 0.000000 15 H 2.525168 4.212261 1.085490 1.732727 0.000000 16 C 3.564497 2.211608 1.564231 2.183953 2.176301 17 H 4.219432 2.515459 2.183935 2.296539 2.867837 18 H 4.211636 2.525450 2.176317 2.868398 2.274616 19 C 3.533059 4.886814 4.116102 4.002153 5.105125 20 C 4.887455 3.532191 4.528904 4.610351 5.590459 21 O 4.376912 4.375874 4.678851 4.782926 5.697463 22 O 5.875899 3.480041 5.348316 5.538292 6.369916 23 O 3.481116 5.875203 4.646781 4.514504 5.511485 16 17 18 19 20 16 C 0.000000 17 H 1.085031 0.000000 18 H 1.085496 1.732735 0.000000 19 C 4.529334 4.611817 5.590692 0.000000 20 C 4.116020 4.002685 5.105036 2.282887 0.000000 21 O 4.678909 4.783797 5.697295 1.391730 1.391730 22 O 4.646438 4.514480 5.511147 3.413016 1.187040 23 O 5.348814 5.539883 6.370118 1.187040 3.413016 21 22 23 21 O 0.000000 22 O 2.271302 0.000000 23 O 2.271302 4.485380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1510305 0.7616912 0.6080794 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.5151159657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000228 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.644268217 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-02 2.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-06 2.32D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-08 1.44D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.16D-11 1.04D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.01D-13 6.49D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-16 Solved reduced A of dimension 467 with 72 vectors. 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 0.000790318 -0.000018396 0.000348550 2 6 0.001184762 -0.000025506 0.000701781 3 6 0.001187018 0.000025481 0.000702785 4 6 0.000792261 0.000018842 0.000349779 5 1 0.000056825 -0.000000524 0.000021258 6 1 0.000057184 0.000000602 0.000021540 7 6 -0.002028761 -0.000018089 -0.001334243 8 1 -0.000239643 0.000009662 -0.000140685 9 6 -0.002028989 0.000018716 -0.001334074 10 1 -0.000239676 -0.000009582 -0.000140659 11 1 0.000120704 0.000000105 0.000074829 12 1 0.000120312 -0.000000152 0.000074620 13 6 0.001094967 0.000004591 0.000622795 14 1 0.000071288 -0.000006029 0.000059319 15 1 0.000092614 0.000003782 0.000030341 16 6 0.001097724 -0.000005288 0.000625868 17 1 0.000072257 0.000005555 0.000059397 18 1 0.000092951 -0.000003555 0.000031394 19 6 -0.000760528 0.000015558 -0.000397543 20 6 -0.000760083 -0.000015496 -0.000397761 21 8 -0.000237786 -0.000000157 -0.000055965 22 8 -0.000267180 0.000022302 0.000038120 23 8 -0.000268539 -0.000022423 0.000038554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028989 RMS 0.000567130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.004134677 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 7.44208 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967100 -0.734407 1.447489 2 6 0 1.681496 -1.424250 0.576584 3 6 0 1.682173 1.424326 0.575837 4 6 0 0.967547 0.735272 1.447180 5 1 0 0.343909 -1.235763 2.161734 6 1 0 0.344805 1.237308 2.161340 7 6 0 -0.699481 -0.657635 -1.464628 8 1 0 -0.226880 -1.329311 -2.141308 9 6 0 -0.699521 0.657696 -1.464618 10 1 0 -0.226961 1.329412 -2.141286 11 1 0 1.651010 2.498173 0.576010 12 1 0 1.649716 -2.498078 0.577215 13 6 0 2.602775 0.781700 -0.443223 14 1 0 2.341353 1.146826 -1.431067 15 1 0 3.610057 1.137438 -0.250638 16 6 0 2.602859 -0.782584 -0.442393 17 1 0 2.342345 -1.148760 -1.430085 18 1 0 3.610008 -1.138028 -0.248538 19 6 0 -1.510861 1.141404 -0.307464 20 6 0 -1.510824 -1.141405 -0.307498 21 8 0 -1.950506 -0.000018 0.356246 22 8 0 -1.793083 -2.242703 0.033662 23 8 0 -1.793129 2.242683 0.033748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320878 0.000000 3 C 2.435413 2.848576 0.000000 4 C 1.469680 2.435405 1.320880 0.000000 5 H 1.072320 2.082634 3.373735 2.187348 0.000000 6 H 2.187349 3.373734 2.082630 1.072321 2.473071 7 C 3.356159 3.228512 3.764350 3.632878 3.817511 8 H 3.828702 3.322326 4.313917 4.308876 4.341742 9 C 3.632622 3.764339 3.228567 3.356144 4.221890 10 H 4.308646 4.314125 3.322131 3.828438 5.042022 11 H 3.417131 3.922542 1.074299 2.081797 4.262078 12 H 2.081797 1.074299 3.922539 3.417126 2.410243 13 C 2.923833 2.599034 1.516232 2.499949 3.994800 14 H 3.703200 3.328138 2.130537 3.215746 4.751287 15 H 3.656864 3.311478 2.117097 3.166572 4.703120 16 C 2.499936 1.516232 2.599021 2.923802 3.477025 17 H 3.216118 2.130572 3.328712 3.703823 4.111262 18 H 3.166130 2.117052 3.310861 3.656134 4.060340 19 C 3.569148 4.189900 3.325016 3.063695 3.897182 20 C 3.063614 3.324531 4.190285 3.569753 3.089667 21 O 3.200400 3.907483 3.908111 3.200910 3.170361 22 O 3.448546 3.610724 5.081187 4.299703 3.179521 23 O 4.298906 5.080756 3.611273 3.448393 4.603785 6 7 8 9 10 6 H 0.000000 7 C 4.222438 0.000000 8 H 5.042533 1.064141 0.000000 9 C 3.817608 1.315332 2.151627 0.000000 10 H 4.341427 2.151627 2.658723 1.064140 0.000000 11 H 2.410233 4.432622 5.055683 3.616146 3.503780 12 H 4.262084 3.615948 3.503997 4.432483 5.055872 13 C 3.477032 3.744308 3.917500 3.458870 3.345267 14 H 4.110934 3.536082 3.637515 3.080144 2.670952 15 H 4.060724 4.823709 4.937770 4.502927 4.281834 16 C 3.994771 3.459194 3.345542 3.745005 3.918500 17 H 4.752033 3.081412 2.671957 3.537997 3.639845 18 H 4.702264 4.503481 4.282625 4.824470 4.938935 19 C 3.089933 2.287774 3.334071 1.493738 2.246475 20 C 3.898306 1.493741 2.246482 2.287773 3.334070 21 O 3.171402 2.305018 3.312957 2.305016 3.312953 22 O 4.605220 2.439934 2.831567 3.442824 4.465775 23 O 3.179338 3.442825 4.465775 2.439931 2.831558 11 12 13 14 15 11 H 0.000000 12 H 4.996252 0.000000 13 C 2.211554 3.564626 0.000000 14 H 2.516162 4.218635 1.085124 0.000000 15 H 2.524443 4.212512 1.085475 1.732948 0.000000 16 C 3.564622 2.211561 1.564284 2.183686 2.176626 17 H 4.219299 2.515879 2.183666 2.295587 2.867907 18 H 4.211830 2.524748 2.176643 2.868521 2.275467 19 C 3.552292 4.900789 4.131564 4.012739 5.121235 20 C 4.901460 3.551379 4.542956 4.619272 5.605335 21 O 4.388641 4.387566 4.688560 4.788506 5.708062 22 O 5.884881 3.494786 5.357051 5.543275 6.379663 23 O 3.495914 5.884162 4.656817 4.521121 5.522396 16 17 18 19 20 16 C 0.000000 17 H 1.085121 0.000000 18 H 1.085481 1.732956 0.000000 19 C 4.543416 4.620858 5.605585 0.000000 20 C 4.131505 4.013373 5.121172 2.282809 0.000000 21 O 4.688642 4.789484 5.707902 1.391633 1.391633 22 O 4.656488 4.521176 5.522077 3.412945 1.186978 23 O 5.357580 5.544983 6.379873 1.186978 3.412946 21 22 23 21 O 0.000000 22 O 2.271228 0.000000 23 O 2.271228 4.485386 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1489318 0.7557955 0.6048629 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.2178285581 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000235 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.644646376 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.93D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-02 2.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-06 2.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-08 1.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.10D-11 1.03D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.96D-13 6.46D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. 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 0.000738499 -0.000014916 0.000322509 2 6 0.001071124 -0.000020119 0.000621484 3 6 0.001073575 0.000020090 0.000622650 4 6 0.000740681 0.000015360 0.000323930 5 1 0.000053152 -0.000000398 0.000019436 6 1 0.000053557 0.000000480 0.000019764 7 6 -0.001854124 -0.000017439 -0.001193377 8 1 -0.000220672 0.000009753 -0.000124505 9 6 -0.001854387 0.000018071 -0.001193226 10 1 -0.000220713 -0.000009672 -0.000124482 11 1 0.000107019 0.000000131 0.000064952 12 1 0.000106589 -0.000000182 0.000064707 13 6 0.001016997 0.000003677 0.000573870 14 1 0.000070184 -0.000005003 0.000053579 15 1 0.000085857 0.000003222 0.000031710 16 6 0.001020285 -0.000004368 0.000577467 17 1 0.000071323 0.000004458 0.000053692 18 1 0.000086242 -0.000002927 0.000032935 19 6 -0.000699644 0.000014763 -0.000361601 20 6 -0.000699195 -0.000014700 -0.000361832 21 8 -0.000213501 -0.000000161 -0.000050384 22 8 -0.000265779 0.000021897 0.000013103 23 8 -0.000267072 -0.000022018 0.000013616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854387 RMS 0.000517408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 34 Maximum DWI gradient std dev = 0.004444576 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 7.71775 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974001 -0.734568 1.450496 2 6 0 1.691422 -1.424441 0.582258 3 6 0 1.692124 1.424516 0.581524 4 6 0 0.974471 0.735438 1.450203 5 1 0 0.349819 -1.235823 2.163949 6 1 0 0.350767 1.237377 2.163594 7 6 0 -0.716670 -0.657635 -1.475702 8 1 0 -0.249894 -1.329297 -2.156529 9 6 0 -0.716713 0.657703 -1.475690 10 1 0 -0.249980 1.329407 -2.156503 11 1 0 1.662751 2.498406 0.582992 12 1 0 1.661404 -2.498312 0.584166 13 6 0 2.612309 0.781721 -0.437848 14 1 0 2.349081 1.146363 -1.425484 15 1 0 3.619743 1.137844 -0.246851 16 6 0 2.612430 -0.782613 -0.436981 17 1 0 2.350219 -1.148362 -1.424474 18 1 0 3.619730 -1.138390 -0.244600 19 6 0 -1.517385 1.141365 -0.310756 20 6 0 -1.517343 -1.141365 -0.310793 21 8 0 -1.952102 -0.000019 0.356064 22 8 0 -1.795064 -2.242703 0.033744 23 8 0 -1.795120 2.242682 0.033834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320778 0.000000 3 C 2.435664 2.848957 0.000000 4 C 1.470006 2.435656 1.320779 0.000000 5 H 1.072322 2.082599 3.373908 2.187577 0.000000 6 H 2.187578 3.373908 2.082595 1.072323 2.473201 7 C 3.380373 3.259155 3.790754 3.655342 3.836503 8 H 3.855159 3.358379 4.341872 4.332518 4.362903 9 C 3.655065 3.790723 3.259237 3.380384 4.239092 10 H 4.332270 4.342065 3.358214 3.854920 5.060284 11 H 3.417465 3.922952 1.074293 2.081788 4.262357 12 H 2.081788 1.074292 3.922949 3.417460 2.410362 13 C 2.923873 2.599193 1.516260 2.499878 3.994833 14 H 3.701352 3.327548 2.130033 3.213718 4.749303 15 H 3.658806 3.312272 2.117570 3.168499 4.705173 16 C 2.499865 1.516260 2.599179 2.923841 3.477016 17 H 3.214133 2.130072 3.328185 3.702047 4.109261 18 H 3.168012 2.117520 3.311591 3.658002 4.062378 19 C 3.581639 4.204435 3.343245 3.078165 3.906615 20 C 3.078054 3.342730 4.204837 3.582266 3.101542 21 O 3.209271 3.918597 3.919249 3.209808 3.177184 22 O 3.456787 3.622983 5.090092 4.306507 3.186237 23 O 4.305692 5.089649 3.623566 3.456663 4.608487 6 7 8 9 10 6 H 0.000000 7 C 4.239689 0.000000 8 H 5.060837 1.064206 0.000000 9 C 3.836655 1.315338 2.151657 0.000000 10 H 4.362637 2.151656 2.658704 1.064205 0.000000 11 H 2.410352 4.456507 5.080797 3.645300 3.539764 12 H 4.262362 3.645049 3.539924 4.456329 5.080953 13 C 3.477024 3.772398 3.949996 3.489253 3.383258 14 H 4.108895 3.557493 3.663057 3.104899 2.706106 15 H 4.062801 4.851628 4.970689 4.532707 4.319517 16 C 3.994804 3.489622 3.383578 3.773144 3.951047 17 H 4.750135 3.106323 2.707254 3.559573 3.665547 18 H 4.704230 4.533332 4.320405 4.852449 4.971926 19 C 3.101874 2.287934 3.334304 1.494014 2.246877 20 C 3.907792 1.494017 2.246884 2.287934 3.334303 21 O 3.178289 2.305237 3.313248 2.305235 3.313244 22 O 4.609969 2.440042 2.831812 3.442904 4.465920 23 O 3.186118 3.442904 4.465921 2.440038 2.831803 11 12 13 14 15 11 H 0.000000 12 H 4.996718 0.000000 13 C 2.211511 3.564737 0.000000 14 H 2.516554 4.218441 1.085208 0.000000 15 H 2.523804 4.212755 1.085461 1.733157 0.000000 16 C 3.564733 2.211518 1.564335 2.183447 2.176921 17 H 4.219176 2.516240 2.183425 2.294725 2.867965 18 H 4.212002 2.524139 2.176940 2.868646 2.276235 19 C 3.571220 4.914553 4.147273 4.023953 5.137527 20 C 4.915261 3.570250 4.557240 4.628765 5.620368 21 O 4.400089 4.398968 4.698432 4.794609 5.718715 22 O 5.893749 3.509341 5.366049 5.548788 6.389599 23 O 3.510533 5.892999 4.667154 4.528346 5.533552 16 17 18 19 20 16 C 0.000000 17 H 1.085205 0.000000 18 H 1.085468 1.733165 0.000000 19 C 4.557740 4.630505 5.620641 0.000000 20 C 4.147246 4.024720 5.137500 2.282730 0.000000 21 O 4.698544 4.795724 5.718565 1.391541 1.391540 22 O 4.666845 4.528505 5.533261 3.412873 1.186920 23 O 5.366616 5.550646 6.389817 1.186920 3.412873 21 22 23 21 O 0.000000 22 O 2.271163 0.000000 23 O 2.271163 4.485385 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1469248 0.7499126 0.6016113 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.9286254115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000243 0.000000 0.000074 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.644991083 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.95D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-02 2.63D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-06 2.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-08 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.04D-11 1.03D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-13 6.45D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000685611 -0.000012078 0.000295087 2 6 0.000968432 -0.000015795 0.000550265 3 6 0.000971131 0.000015756 0.000551635 4 6 0.000688092 0.000012521 0.000296749 5 1 0.000049299 -0.000000292 0.000017446 6 1 0.000049762 0.000000379 0.000017832 7 6 -0.001691110 -0.000016714 -0.001064989 8 1 -0.000202651 0.000009800 -0.000109662 9 6 -0.001691411 0.000017367 -0.001064850 10 1 -0.000202701 -0.000009718 -0.000109641 11 1 0.000095108 0.000000139 0.000056483 12 1 0.000094628 -0.000000195 0.000056195 13 6 0.000942699 0.000002904 0.000527546 14 1 0.000068311 -0.000004172 0.000048371 15 1 0.000079428 0.000002757 0.000032216 16 6 0.000946638 -0.000003604 0.000531780 17 1 0.000069661 0.000003541 0.000048527 18 1 0.000079870 -0.000002381 0.000033651 19 6 -0.000642335 0.000014020 -0.000328066 20 6 -0.000641874 -0.000013951 -0.000328314 21 8 -0.000191407 -0.000000164 -0.000045783 22 8 -0.000261964 0.000021333 -0.000006535 23 8 -0.000263216 -0.000021452 -0.000005942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691411 RMS 0.000471296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 34 Maximum DWI gradient std dev = 0.004788574 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 7.99341 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981020 -0.734717 1.453502 2 6 0 1.701283 -1.424610 0.587776 3 6 0 1.702015 1.424685 0.587058 4 6 0 0.981518 0.735590 1.453228 5 1 0 0.355810 -1.235877 2.166124 6 1 0 0.356825 1.237441 2.165818 7 6 0 -0.733874 -0.657636 -1.486560 8 1 0 -0.272994 -1.329288 -2.171493 9 6 0 -0.733921 0.657711 -1.486547 10 1 0 -0.273087 1.329408 -2.171465 11 1 0 1.674233 2.498609 0.589668 12 1 0 1.672820 -2.498515 0.590802 13 6 0 2.622016 0.781741 -0.432426 14 1 0 2.357322 1.145932 -1.419922 15 1 0 3.629548 1.138220 -0.242683 16 6 0 2.622183 -0.782641 -0.431510 17 1 0 2.358651 -1.148013 -1.418876 18 1 0 3.629581 -1.138707 -0.240236 19 6 0 -1.523964 1.141325 -0.314030 20 6 0 -1.523917 -1.141325 -0.314069 21 8 0 -1.953689 -0.000021 0.355902 22 8 0 -1.797199 -2.242700 0.033695 23 8 0 -1.797265 2.242678 0.033790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320687 0.000000 3 C 2.435893 2.849295 0.000000 4 C 1.470307 2.435885 1.320689 0.000000 5 H 1.072324 2.082570 3.374064 2.187788 0.000000 6 H 2.187789 3.374063 2.082567 1.072325 2.473319 7 C 3.404521 3.289545 3.817002 3.677771 3.855369 8 H 3.881579 3.394175 4.369740 4.356160 4.383953 9 C 3.677467 3.816948 3.289661 3.404566 4.256194 10 H 4.355890 4.369915 3.394047 3.881372 5.078472 11 H 3.417769 3.923313 1.074286 2.081784 4.262609 12 H 2.081784 1.074286 3.923310 3.417764 2.410479 13 C 2.923907 2.599336 1.516286 2.499810 3.994863 14 H 3.699677 3.327000 2.129577 3.211886 4.747504 15 H 3.660552 3.313000 2.117998 3.170219 4.707022 16 C 2.499796 1.516286 2.599322 2.923875 3.477006 17 H 3.212357 2.129622 3.327719 3.700465 4.107471 18 H 3.169674 2.117942 3.312235 3.659651 4.064183 19 C 3.594252 4.218945 3.361427 3.092776 3.916096 20 C 3.092628 3.360876 4.219369 3.594907 3.113466 21 O 3.218232 3.929636 3.930317 3.218802 3.184027 22 O 3.465309 3.635334 5.099061 4.313532 3.193179 23 O 4.312693 5.098601 3.635956 3.465220 4.613342 6 7 8 9 10 6 H 0.000000 7 C 4.256854 0.000000 8 H 5.079079 1.064265 0.000000 9 C 3.855591 1.315347 2.151690 0.000000 10 H 4.383751 2.151689 2.658696 1.064264 0.000000 11 H 2.410469 4.480132 5.105731 3.674068 3.575323 12 H 4.262615 3.673750 3.575410 4.479904 5.105846 13 C 3.477014 3.800658 3.982697 3.519782 3.421376 14 H 4.107055 3.579496 3.689191 3.130268 2.741812 15 H 4.064658 4.879732 5.003873 4.562669 4.357444 16 C 3.994833 3.520210 3.421756 3.801467 3.983815 17 H 4.748446 3.131894 2.743146 3.581790 3.691890 18 H 4.705965 4.563386 4.358459 4.880630 5.005202 19 C 3.113881 2.288084 3.334520 1.494271 2.247250 20 C 3.917341 1.494274 2.247256 2.288084 3.334519 21 O 3.185213 2.305444 3.313520 2.305442 3.313516 22 O 4.614884 2.440136 2.832027 3.442976 4.466050 23 O 3.193141 3.442976 4.466051 2.440132 2.832019 11 12 13 14 15 11 H 0.000000 12 H 4.997124 0.000000 13 C 2.211471 3.564834 0.000000 14 H 2.516902 4.218240 1.085286 0.000000 15 H 2.523237 4.212995 1.085450 1.733353 0.000000 16 C 3.564830 2.211478 1.564382 2.183232 2.177188 17 H 4.219067 2.516550 2.183208 2.293946 2.868009 18 H 4.212148 2.523611 2.177210 2.868776 2.276929 19 C 3.589896 4.928142 4.163228 4.035765 5.154007 20 C 4.928896 3.588855 4.571755 4.638800 5.635568 21 O 4.411305 4.410127 4.708469 4.801206 5.729436 22 O 5.902538 3.523754 5.375311 5.554807 6.399734 23 O 3.525024 5.901750 4.677791 4.536157 5.544958 16 17 18 19 20 16 C 0.000000 17 H 1.085283 0.000000 18 H 1.085458 1.733361 0.000000 19 C 4.572306 4.640739 5.635868 0.000000 20 C 4.163243 4.036704 5.154027 2.282650 0.000000 21 O 4.708621 4.802500 5.729301 1.391454 1.391453 22 O 4.677513 4.536452 5.544707 3.412799 1.186866 23 O 5.375925 5.556857 6.399961 1.186865 3.412799 21 22 23 21 O 0.000000 22 O 2.271105 0.000000 23 O 2.271105 4.485378 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450120 0.7440462 0.5983264 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.6481040977 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000250 0.000000 0.000079 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.645304733 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.96D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-08 1.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.99D-11 1.02D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-13 6.38D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. 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 0.000632442 -0.000009769 0.000266880 2 6 0.000875064 -0.000012302 0.000486698 3 6 0.000878089 0.000012248 0.000488331 4 6 0.000635301 0.000010210 0.000268848 5 1 0.000045341 -0.000000199 0.000015335 6 1 0.000045877 0.000000292 0.000015795 7 6 -0.001538813 -0.000015947 -0.000947849 8 1 -0.000185555 0.000009805 -0.000096064 9 6 -0.001539155 0.000016636 -0.000947719 10 1 -0.000185613 -0.000009719 -0.000096043 11 1 0.000084657 0.000000133 0.000049171 12 1 0.000084114 -0.000000196 0.000048827 13 6 0.000871987 0.000002251 0.000483773 14 1 0.000065865 -0.000003507 0.000043632 15 1 0.000073311 0.000002378 0.000032062 16 6 0.000876745 -0.000002978 0.000488804 17 1 0.000067481 0.000002769 0.000043844 18 1 0.000073823 -0.000001902 0.000033760 19 6 -0.000588396 0.000013343 -0.000296742 20 6 -0.000587913 -0.000013262 -0.000297010 21 8 -0.000171668 -0.000000168 -0.000042147 22 8 -0.000255872 0.000020663 -0.000021432 23 8 -0.000257112 -0.000020777 -0.000020754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539155 RMS 0.000428442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 36 Maximum DWI gradient std dev = 0.005169347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 8.26907 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988128 -0.734853 1.456478 2 6 0 1.711093 -1.424761 0.593145 3 6 0 1.711863 1.424834 0.592448 4 6 0 0.988662 0.735732 1.456230 5 1 0 0.361842 -1.235926 2.168221 6 1 0 0.362943 1.237501 2.167981 7 6 0 -0.751087 -0.657638 -1.497199 8 1 0 -0.296156 -1.329281 -2.186188 9 6 0 -0.751138 0.657721 -1.497185 10 1 0 -0.296258 1.329414 -2.186157 11 1 0 1.685500 2.498786 0.596069 12 1 0 1.684004 -2.498692 0.597150 13 6 0 2.631896 0.781758 -0.426958 14 1 0 2.366052 1.145525 -1.414381 15 1 0 3.639478 1.138575 -0.238165 16 6 0 2.632126 -0.782668 -0.425978 17 1 0 2.367634 -1.147714 -1.413286 18 1 0 3.639572 -1.138980 -0.235460 19 6 0 -1.530597 1.141286 -0.317282 20 6 0 -1.530544 -1.141284 -0.317324 21 8 0 -1.955273 -0.000022 0.355757 22 8 0 -1.799484 -2.242695 0.033528 23 8 0 -1.799561 2.242671 0.033629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320604 0.000000 3 C 2.436101 2.849595 0.000000 4 C 1.470584 2.436093 1.320606 0.000000 5 H 1.072327 2.082546 3.374205 2.187982 0.000000 6 H 2.187983 3.374204 2.082542 1.072327 2.473426 7 C 3.428563 3.319691 3.843104 3.700128 3.874059 8 H 3.907908 3.429702 4.397512 4.379754 4.404833 9 C 3.699788 3.843019 3.319850 3.428651 4.273151 10 H 4.379456 4.397665 3.429621 3.907743 5.096535 11 H 3.418048 3.923631 1.074281 2.081783 4.262839 12 H 2.081782 1.074280 3.923628 3.418043 2.410592 13 C 2.923938 2.599465 1.516310 2.499746 3.994890 14 H 3.698152 3.326485 2.129165 3.210224 4.745861 15 H 3.662131 3.313674 2.118387 3.171763 4.708698 16 C 2.499732 1.516310 2.599450 2.923904 3.476995 17 H 3.210769 2.129218 3.327313 3.699061 4.105870 18 H 3.171140 2.118322 3.312798 3.661103 4.065782 19 C 3.606951 4.233441 3.379579 3.107488 3.925580 20 C 3.107293 3.378983 4.233894 3.607642 3.125382 21 O 3.227255 3.940619 3.941336 3.227868 3.190847 22 O 3.474069 3.647785 5.108103 4.320748 3.200286 23 O 4.319879 5.107622 3.648456 3.474024 4.618309 6 7 8 9 10 6 H 0.000000 7 C 4.273893 0.000000 8 H 5.097212 1.064318 0.000000 9 C 3.874372 1.315360 2.151723 0.000000 10 H 4.404714 2.151722 2.658695 1.064317 0.000000 11 H 2.410582 4.503525 5.130498 3.702490 3.610481 12 H 4.262845 3.702087 3.610475 4.503233 5.130559 13 C 3.477004 3.829080 4.015578 3.550450 3.459594 14 H 4.105390 3.602057 3.715872 3.156214 2.778011 15 H 4.066326 4.908015 5.037293 4.592806 4.395578 16 C 3.994858 3.550955 3.460053 3.829972 4.016784 17 H 4.746947 3.158106 2.779590 3.604633 3.718845 18 H 4.707492 4.593644 4.396761 4.909014 5.038744 19 C 3.125905 2.288224 3.334720 1.494510 2.247594 20 C 3.926914 1.494514 2.247601 2.288223 3.334719 21 O 3.192138 2.305639 3.313772 2.305637 3.313768 22 O 4.619928 2.440218 2.832218 3.443040 4.466167 23 O 3.200351 3.443040 4.466168 2.440214 2.832209 11 12 13 14 15 11 H 0.000000 12 H 4.997478 0.000000 13 C 2.211432 3.564920 0.000000 14 H 2.517215 4.218029 1.085359 0.000000 15 H 2.522726 4.213234 1.085441 1.733536 0.000000 16 C 3.564915 2.211440 1.564427 2.183041 2.177431 17 H 4.218978 2.516813 2.183012 2.293240 2.868034 18 H 4.212264 2.523153 2.177456 2.868915 2.277556 19 C 3.608365 4.941587 4.179430 4.048150 5.170681 20 C 4.942402 3.607235 4.586504 4.649354 5.650943 21 O 4.422332 4.421082 4.718681 4.808276 5.740243 22 O 5.911277 3.538064 5.384839 5.561310 6.410079 23 O 3.539432 5.910440 4.688733 4.544534 5.556621 16 17 18 19 20 16 C 0.000000 17 H 1.085354 0.000000 18 H 1.085450 1.733545 0.000000 19 C 4.587121 4.651553 5.651279 0.000000 20 C 4.179502 4.049317 5.170765 2.282570 0.000000 21 O 4.718886 4.809806 5.740127 1.391372 1.391371 22 O 4.688496 4.545011 5.556426 3.412725 1.186815 23 O 5.385514 5.563613 6.410314 1.186815 3.412725 21 22 23 21 O 0.000000 22 O 2.271053 0.000000 23 O 2.271054 4.485366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1431963 0.7381998 0.5950097 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.3767982748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.645589497 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.96D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-08 1.49D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.94D-11 1.02D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-13 6.33D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000579591 -0.000007898 0.000238368 2 6 0.000789681 -0.000009465 0.000429618 3 6 0.000793139 0.000009389 0.000431599 4 6 0.000582946 0.000008337 0.000240740 5 1 0.000041341 -0.000000115 0.000013140 6 1 0.000041969 0.000000218 0.000013698 7 6 -0.001396407 -0.000015158 -0.000840872 8 1 -0.000169352 0.000009769 -0.000083620 9 6 -0.001396796 0.000015905 -0.000840748 10 1 -0.000169420 -0.000009678 -0.000083600 11 1 0.000075419 0.000000116 0.000042816 12 1 0.000074792 -0.000000190 0.000042399 13 6 0.000804708 0.000001698 0.000442443 14 1 0.000062995 -0.000002986 0.000039309 15 1 0.000067489 0.000002077 0.000031401 16 6 0.000810525 -0.000002474 0.000448498 17 1 0.000064956 0.000002111 0.000039596 18 1 0.000068085 -0.000001473 0.000033439 19 6 -0.000537618 0.000012741 -0.000267449 20 6 -0.000537103 -0.000012642 -0.000267744 21 8 -0.000154281 -0.000000173 -0.000039374 22 8 -0.000247698 0.000019931 -0.000032214 23 8 -0.000248958 -0.000020038 -0.000031442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396796 RMS 0.000388543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 37 Maximum DWI gradient std dev = 0.005586684 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 8.54474 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995296 -0.734978 1.459395 2 6 0 1.720863 -1.424895 0.598370 3 6 0 1.721682 1.424967 0.597702 4 6 0 0.995878 0.735862 1.459180 5 1 0 0.367874 -1.235968 2.170198 6 1 0 0.369089 1.237556 2.170046 7 6 0 -0.768303 -0.657640 -1.507618 8 1 0 -0.319356 -1.329276 -2.200600 9 6 0 -0.768360 0.657734 -1.507602 10 1 0 -0.319469 1.329424 -2.200566 11 1 0 1.696593 2.498940 0.602221 12 1 0 1.694989 -2.498848 0.603232 13 6 0 2.641956 0.781773 -0.421445 14 1 0 2.375249 1.145134 -1.408859 15 1 0 3.649539 1.138915 -0.233322 16 6 0 2.642271 -0.782694 -0.420378 17 1 0 2.377171 -1.147467 -1.407698 18 1 0 3.649717 -1.139207 -0.230270 19 6 0 -1.537285 1.141247 -0.320506 20 6 0 -1.537225 -1.141243 -0.320553 21 8 0 -1.956865 -0.000024 0.355626 22 8 0 -1.801915 -2.242687 0.033255 23 8 0 -1.802004 2.242663 0.033364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320529 0.000000 3 C 2.436291 2.849862 0.000000 4 C 1.470840 2.436282 1.320531 0.000000 5 H 1.072329 2.082526 3.374332 2.188162 0.000000 6 H 2.188162 3.374330 2.082522 1.072330 2.473525 7 C 3.452452 3.349599 3.869063 3.722375 3.892518 8 H 3.934090 3.464949 4.425177 4.403252 4.425480 9 C 3.721988 3.868940 3.349815 3.452599 4.289913 10 H 4.402917 4.425299 3.464929 3.933980 5.114417 11 H 3.418303 3.923913 1.074276 2.081784 4.263049 12 H 2.081784 1.074276 3.923910 3.418297 2.410702 13 C 2.923967 2.599581 1.516332 2.499686 3.994914 14 H 3.696752 3.325995 2.128790 3.208710 4.744350 15 H 3.663574 3.314307 2.118740 3.173159 4.710234 16 C 2.499670 1.516332 2.599565 2.923930 3.476985 17 H 3.209353 2.128853 3.326967 3.697822 4.104442 18 H 3.172431 2.118665 3.313283 3.662375 4.067198 19 C 3.619700 4.247934 3.397715 3.122264 3.935021 20 C 3.122007 3.397060 4.248423 3.620440 3.137231 21 O 3.236312 3.951565 3.952329 3.236982 3.197599 22 O 3.483023 3.660342 5.117228 4.328125 3.207490 23 O 4.327215 5.116718 3.661075 3.483037 4.623344 6 7 8 9 10 6 H 0.000000 7 C 4.290763 0.000000 8 H 5.115187 1.064365 0.000000 9 C 3.892953 1.315374 2.151757 0.000000 10 H 4.425472 2.151756 2.658701 1.064364 0.000000 11 H 2.410691 4.526713 5.155104 3.730601 3.645256 12 H 4.263055 3.730086 3.645128 4.526336 5.155094 13 C 3.476994 3.857661 4.048616 3.581253 3.497889 14 H 4.103875 3.625144 3.743055 3.182702 2.814653 15 H 4.067833 4.936474 5.070925 4.623111 4.433889 16 C 3.994881 3.581864 3.498454 3.858665 4.049941 17 H 4.745628 3.184953 2.816560 3.628098 3.746398 18 H 4.708826 4.624113 4.435298 4.937608 5.072538 19 C 3.137895 2.288353 3.334904 1.494733 2.247913 20 C 3.936471 1.494737 2.247919 2.288353 3.334903 21 O 3.199029 2.305823 3.314007 2.305821 3.314003 22 O 4.625065 2.440291 2.832386 3.443097 4.466272 23 O 3.207693 3.443098 4.466273 2.440286 2.832377 11 12 13 14 15 11 H 0.000000 12 H 4.997789 0.000000 13 C 2.211395 3.564994 0.000000 14 H 2.517501 4.217804 1.085426 0.000000 15 H 2.522261 4.213480 1.085433 1.733707 0.000000 16 C 3.564989 2.211403 1.564468 2.182869 2.177651 17 H 4.218915 2.517030 2.182836 2.292602 2.868034 18 H 4.212345 2.522759 2.177681 2.869068 2.278124 19 C 3.626668 4.954914 4.195886 4.061090 5.187557 20 C 4.955807 3.625421 4.601492 4.660407 5.666503 21 O 4.433214 4.431869 4.729080 4.815808 5.751157 22 O 5.919993 3.552300 5.394636 5.568279 6.420643 23 O 3.553795 5.919091 4.699982 4.553463 5.568546 16 17 18 19 20 16 C 0.000000 17 H 1.085420 0.000000 18 H 1.085444 1.733717 0.000000 19 C 4.602197 4.662956 5.666886 0.000000 20 C 4.196036 4.062564 5.187728 2.282490 0.000000 21 O 4.729356 4.817656 5.751067 1.391295 1.391293 22 O 4.699804 4.554187 5.568430 3.412651 1.186769 23 O 5.395392 5.570920 6.420888 1.186768 3.412650 21 22 23 21 O 0.000000 22 O 2.271007 0.000000 23 O 2.271008 4.485350 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1414809 0.7323763 0.5916623 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.1152074091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000267 0.000000 0.000089 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.645847349 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.95D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 3.01D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-06 2.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-08 1.50D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.89D-11 1.01D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-13 6.27D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000527510 -0.000006393 0.000209932 2 6 0.000711183 -0.000007150 0.000378078 3 6 0.000715227 0.000007041 0.000380534 4 6 0.000531530 0.000006829 0.000212846 5 1 0.000037344 -0.000000035 0.000010891 6 1 0.000038094 0.000000152 0.000011583 7 6 -0.001263154 -0.000014362 -0.000743111 8 1 -0.000154011 0.000009694 -0.000072251 9 6 -0.001263603 0.000015193 -0.000742989 10 1 -0.000154091 -0.000009595 -0.000072230 11 1 0.000067196 0.000000092 0.000037259 12 1 0.000066456 -0.000000180 0.000036744 13 6 0.000740659 0.000001227 0.000403403 14 1 0.000059804 -0.000002594 0.000035352 15 1 0.000061941 0.000001852 0.000030339 16 6 0.000747882 -0.000002084 0.000410814 17 1 0.000062227 0.000001539 0.000035748 18 1 0.000062641 -0.000001078 0.000032830 19 6 -0.000489805 0.000012217 -0.000240030 20 6 -0.000489239 -0.000012092 -0.000240358 21 8 -0.000139107 -0.000000178 -0.000037297 22 8 -0.000237681 0.000019175 -0.000039485 23 8 -0.000239004 -0.000019270 -0.000038602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263603 RMS 0.000351343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 41 Maximum DWI gradient std dev = 0.006046982 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 8.82040 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002494 -0.735093 1.462220 2 6 0 1.730601 -1.425015 0.603451 3 6 0 1.731483 1.425084 0.602823 4 6 0 1.003140 0.735983 1.462052 5 1 0 0.373860 -1.236006 2.172010 6 1 0 0.375228 1.237609 2.171979 7 6 0 -0.785515 -0.657641 -1.517813 8 1 0 -0.342571 -1.329272 -2.214718 9 6 0 -0.785580 0.657748 -1.517795 10 1 0 -0.342699 1.329439 -2.214680 11 1 0 1.707545 2.499076 0.608146 12 1 0 1.705799 -2.498986 0.609059 13 6 0 2.652200 0.781785 -0.415887 14 1 0 2.384896 1.144746 -1.403356 15 1 0 3.659739 1.139252 -0.228179 16 6 0 2.652634 -0.782721 -0.414701 17 1 0 2.387287 -1.147275 -1.402102 18 1 0 3.660033 -1.139384 -0.224651 19 6 0 -1.544028 1.141208 -0.323699 20 6 0 -1.543961 -1.141202 -0.323750 21 8 0 -1.958474 -0.000026 0.355506 22 8 0 -1.804489 -2.242678 0.032890 23 8 0 -1.804593 2.242653 0.033009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320460 0.000000 3 C 2.436463 2.850099 0.000000 4 C 1.471077 2.436454 1.320461 0.000000 5 H 1.072332 2.082509 3.374446 2.188327 0.000000 6 H 2.188327 3.374445 2.082505 1.072333 2.473615 7 C 3.476143 3.379270 3.894885 3.744473 3.910684 8 H 3.960065 3.499898 4.452720 4.426608 4.445824 9 C 3.744022 3.894708 3.379561 3.476368 4.306422 10 H 4.426221 4.452803 3.499958 3.960030 5.132058 11 H 3.418536 3.924162 1.074272 2.081787 4.263241 12 H 2.081787 1.074272 3.924159 3.418531 2.410808 13 C 2.923993 2.599685 1.516352 2.499630 3.994937 14 H 3.695450 3.325515 2.128448 3.207320 4.742940 15 H 3.664910 3.314913 2.119064 3.174433 4.711662 16 C 2.499612 1.516352 2.599669 2.923952 3.476975 17 H 3.208096 2.128525 3.326685 3.696742 4.103174 18 H 3.173562 2.118973 3.313686 3.663475 4.068445 19 C 3.632463 4.262429 3.415846 3.137066 3.944364 20 C 3.136725 3.415114 4.262968 3.633269 3.148943 21 O 3.245377 3.962492 3.963318 3.246123 3.204234 22 O 3.492127 3.673006 5.126442 4.335633 3.214721 23 O 4.334668 5.125893 3.673818 3.492217 4.628396 6 7 8 9 10 6 H 0.000000 7 C 4.307420 0.000000 8 H 5.132955 1.064407 0.000000 9 C 3.911285 1.315389 2.151791 0.000000 10 H 4.445969 2.151789 2.658710 1.064406 0.000000 11 H 2.410797 4.549717 5.179555 3.758429 3.679661 12 H 4.263247 3.757763 3.679370 4.549225 5.179448 13 C 3.476985 3.886396 4.081790 3.612190 3.536241 14 H 4.102488 3.648727 3.770696 3.209701 2.851690 15 H 4.069207 4.965105 5.104746 4.653581 4.472345 16 C 3.994900 3.612945 3.536953 3.887555 4.083279 17 H 4.744482 3.212445 2.854049 3.652202 3.774549 18 H 4.709976 4.654808 4.474065 4.966425 5.106580 19 C 3.149802 2.288473 3.335074 1.494939 2.248206 20 C 3.945972 1.494944 2.248214 2.288473 3.335073 21 O 3.205852 2.305995 3.314224 2.305993 3.314221 22 O 4.630256 2.440355 2.832535 3.443149 4.466366 23 O 3.215109 3.443149 4.466366 2.440349 2.832526 11 12 13 14 15 11 H 0.000000 12 H 4.998063 0.000000 13 C 2.211358 3.565059 0.000000 14 H 2.517768 4.217554 1.085489 0.000000 15 H 2.521829 4.213742 1.085427 1.733866 0.000000 16 C 3.565053 2.211368 1.564507 2.182716 2.177850 17 H 4.218889 2.517204 2.182676 2.292023 2.868002 18 H 4.212381 2.522423 2.177886 2.869245 2.278639 19 C 3.644842 4.968141 4.212602 4.074570 5.204644 20 C 4.969140 3.643439 4.616723 4.671940 5.682261 21 O 4.443989 4.442520 4.739682 4.823791 5.762201 22 O 5.928705 3.566481 5.404707 5.575697 6.431438 23 O 3.568144 5.927716 4.711543 4.562933 5.580737 16 17 18 19 20 16 C 0.000000 17 H 1.085481 0.000000 18 H 1.085439 1.733878 0.000000 19 C 4.617549 4.674971 5.682707 0.000000 20 C 4.212860 4.076467 5.204937 2.282411 0.000000 21 O 4.740058 4.826075 5.762146 1.391223 1.391220 22 O 4.711450 4.564000 5.580733 3.412578 1.186725 23 O 5.405571 5.578800 6.431694 1.186724 3.412577 21 22 23 21 O 0.000000 22 O 2.270965 0.000000 23 O 2.270967 4.485331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1398697 0.7265782 0.5882854 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.8638316325 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000277 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.646080101 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-06 2.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-08 1.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.85D-11 1.00D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-13 6.19D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000476526 -0.000005198 0.000181858 2 6 0.000638660 -0.000005251 0.000331304 3 6 0.000643519 0.000005094 0.000334426 4 6 0.000481462 0.000005632 0.000185522 5 1 0.000033388 0.000000044 0.000008606 6 1 0.000034304 0.000000094 0.000009487 7 6 -0.001138412 -0.000013564 -0.000653744 8 1 -0.000139502 0.000009583 -0.000061884 9 6 -0.001138939 0.000014516 -0.000653622 10 1 -0.000139599 -0.000009473 -0.000061860 11 1 0.000059837 0.000000062 0.000032380 12 1 0.000058940 -0.000000170 0.000031729 13 6 0.000679594 0.000000820 0.000366460 14 1 0.000056359 -0.000002324 0.000031719 15 1 0.000056643 0.000001702 0.000028947 16 6 0.000688743 -0.000001804 0.000375722 17 1 0.000059418 0.000001027 0.000032275 18 1 0.000057470 -0.000000694 0.000032055 19 6 -0.000444766 0.000011770 -0.000214346 20 6 -0.000444127 -0.000011608 -0.000214717 21 8 -0.000125900 -0.000000185 -0.000035713 22 8 -0.000226091 0.000018424 -0.000043812 23 8 -0.000227529 -0.000018500 -0.000042792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138939 RMS 0.000316623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 48 Maximum DWI gradient std dev = 0.006558818 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 9.09607 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009692 -0.735199 1.464917 2 6 0 1.740310 -1.425122 0.608385 3 6 0 1.741280 1.425188 0.607813 4 6 0 1.010427 0.736095 1.464817 5 1 0 0.379749 -1.236039 2.173603 6 1 0 0.381331 1.237659 2.173744 7 6 0 -0.802717 -0.657641 -1.527780 8 1 0 -0.365779 -1.329265 -2.228528 9 6 0 -0.802792 0.657764 -1.527760 10 1 0 -0.365927 1.329457 -2.228487 11 1 0 1.718392 2.499196 0.613864 12 1 0 1.716450 -2.499107 0.614637 13 6 0 2.662634 0.781794 -0.410287 14 1 0 2.394971 1.144346 -1.397872 15 1 0 3.670081 1.139600 -0.222765 16 6 0 2.663238 -0.782747 -0.408933 17 1 0 2.398025 -1.147150 -1.396487 18 1 0 3.670541 -1.139502 -0.218566 19 6 0 -1.550829 1.141171 -0.326855 20 6 0 -1.550751 -1.141162 -0.326912 21 8 0 -1.960113 -0.000029 0.355393 22 8 0 -1.807199 -2.242668 0.032447 23 8 0 -1.807322 2.242642 0.032579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320396 0.000000 3 C 2.436621 2.850311 0.000000 4 C 1.471295 2.436610 1.320398 0.000000 5 H 1.072335 2.082495 3.374550 2.188480 0.000000 6 H 2.188479 3.374548 2.082490 1.072336 2.473698 7 C 3.499582 3.408697 3.920568 3.766381 3.928486 8 H 3.985771 3.534526 4.480128 4.449770 4.465788 9 C 3.765841 3.920319 3.409093 3.499916 4.322612 10 H 4.449311 4.480155 3.534698 3.985840 5.149388 11 H 3.418751 3.924383 1.074268 2.081792 4.263417 12 H 2.081792 1.074268 3.924380 3.418744 2.410910 13 C 2.924017 2.599780 1.516370 2.499578 3.994959 14 H 3.694218 3.325028 2.128134 3.206028 4.741601 15 H 3.666172 3.315513 2.119362 3.175612 4.713017 16 C 2.499558 1.516370 2.599761 2.923971 3.476965 17 H 3.206993 2.128231 3.326478 3.695822 4.102058 18 H 3.174539 2.119249 3.313998 3.664403 4.069533 19 C 3.645199 4.276930 3.433985 3.151857 3.953548 20 C 3.151400 3.433147 4.277538 3.646096 3.160444 21 O 3.254422 3.973416 3.974327 3.255274 3.210695 22 O 3.501330 3.685772 5.135750 4.343240 3.221893 23 O 4.342199 5.135147 3.686692 3.501527 4.633409 6 7 8 9 10 6 H 0.000000 7 C 4.323819 0.000000 8 H 5.150463 1.064445 0.000000 9 C 3.929320 1.315405 2.151823 0.000000 10 H 4.466146 2.151821 2.658722 1.064444 0.000000 11 H 2.410899 4.572554 5.203852 3.786000 3.713709 12 H 4.263424 3.785123 3.713192 4.571901 5.203610 13 C 3.476977 3.915281 4.115078 3.643255 3.574629 14 H 4.101206 3.672770 3.798747 3.237177 2.889073 15 H 4.070473 4.993903 5.138731 4.684205 4.510913 16 C 3.994917 3.644216 3.575549 3.916658 4.116798 17 H 4.743513 3.240618 2.892070 3.676979 3.803319 18 H 4.710939 4.685752 4.513074 4.995484 5.140877 19 C 3.161573 2.288584 3.335231 1.495131 2.248477 20 C 3.955377 1.495136 2.248485 2.288583 3.335229 21 O 3.212574 2.306157 3.314426 2.306155 3.314423 22 O 4.635461 2.440411 2.832668 3.443195 4.466449 23 O 3.222542 3.443195 4.466450 2.440405 2.832657 11 12 13 14 15 11 H 0.000000 12 H 4.998303 0.000000 13 C 2.211322 3.565115 0.000000 14 H 2.518027 4.217266 1.085547 0.000000 15 H 2.521416 4.214037 1.085421 1.734015 0.000000 16 C 3.565108 2.211333 1.564542 2.182580 2.178030 17 H 4.218916 2.517330 2.182530 2.291498 2.867922 18 H 4.212356 2.522147 2.178075 2.869460 2.279106 19 C 3.662921 4.981280 4.229585 4.088572 5.221948 20 C 4.982425 3.661302 4.632205 4.683932 5.698229 21 O 4.454698 4.453058 4.750506 4.832213 5.773397 22 O 5.937434 3.580616 5.415053 5.583539 6.442475 23 O 3.582509 5.936324 4.723422 4.572932 5.593196 16 17 18 19 20 16 C 0.000000 17 H 1.085537 0.000000 18 H 1.085437 1.734028 0.000000 19 C 4.633202 4.687641 5.698763 0.000000 20 C 4.229998 4.091070 5.222416 2.282333 0.000000 21 O 4.751023 4.835115 5.773396 1.391155 1.391152 22 O 4.723452 4.574486 5.593356 3.412506 1.186685 23 O 5.416070 5.587295 6.442744 1.186684 3.412505 21 22 23 21 O 0.000000 22 O 2.270927 0.000000 23 O 2.270930 4.485310 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1383671 0.7208083 0.5848799 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.6232180470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000286 0.000000 0.000098 Rot= 1.000000 0.000001 -0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.646289427 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.92D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.68D-06 2.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-08 1.52D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.81D-11 9.92D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.73D-13 6.11D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000426856 -0.000004272 0.000154346 2 6 0.000571354 -0.000003687 0.000288653 3 6 0.000577375 0.000003458 0.000292742 4 6 0.000433098 0.000004704 0.000159084 5 1 0.000029500 0.000000130 0.000006293 6 1 0.000030645 0.000000042 0.000007447 7 6 -0.001021630 -0.000012764 -0.000572068 8 1 -0.000125799 0.000009439 -0.000052452 9 6 -0.001022264 0.000013892 -0.000571944 10 1 -0.000125920 -0.000009311 -0.000052424 11 1 0.000053228 0.000000027 0.000028089 12 1 0.000052109 -0.000000163 0.000027242 13 6 0.000621212 0.000000457 0.000331365 14 1 0.000052684 -0.000002178 0.000028369 15 1 0.000051568 0.000001637 0.000027250 16 6 0.000633091 -0.000001640 0.000343241 17 1 0.000056651 0.000000546 0.000029176 18 1 0.000052552 -0.000000292 0.000031231 19 6 -0.000402334 0.000011395 -0.000190279 20 6 -0.000401586 -0.000011179 -0.000190708 21 8 -0.000114352 -0.000000194 -0.000034412 22 8 -0.000213205 0.000017699 -0.000045719 23 8 -0.000214833 -0.000017745 -0.000044522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022264 RMS 0.000284205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 47 Maximum DWI gradient std dev = 0.007127239 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 9.37173 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016852 -0.735296 1.467446 2 6 0 1.749992 -1.425219 0.613162 3 6 0 1.751085 1.425279 0.612674 4 6 0 1.017714 0.736199 1.467444 5 1 0 0.385477 -1.236066 2.174911 6 1 0 0.387368 1.237708 2.175303 7 6 0 -0.819901 -0.657637 -1.537512 8 1 0 -0.388956 -1.329256 -2.242018 9 6 0 -0.819990 0.657783 -1.537490 10 1 0 -0.389132 1.329480 -2.241974 11 1 0 1.729170 2.499300 0.619394 12 1 0 1.726948 -2.499216 0.619960 13 6 0 2.673263 0.781799 -0.404649 14 1 0 2.405438 1.143907 -1.392412 15 1 0 3.680569 1.139982 -0.217123 16 6 0 2.674114 -0.782775 -0.403051 17 1 0 2.409464 -1.147111 -1.390836 18 1 0 3.681273 -1.139543 -0.211945 19 6 0 -1.557688 1.141136 -0.329966 20 6 0 -1.557596 -1.141121 -0.330032 21 8 0 -1.961796 -0.000032 0.355287 22 8 0 -1.810043 -2.242658 0.031939 23 8 0 -1.810189 2.242630 0.032089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320337 0.000000 3 C 2.436764 2.850498 0.000000 4 C 1.471496 2.436752 1.320339 0.000000 5 H 1.072339 2.082484 3.374644 2.188621 0.000000 6 H 2.188620 3.374642 2.082479 1.072339 2.473774 7 C 3.522707 3.437867 3.946114 3.788057 3.945833 8 H 4.011136 3.568804 4.507384 4.472688 4.485275 9 C 3.787387 3.945758 3.438413 3.523199 4.338402 10 H 4.472123 4.507329 3.569135 4.011356 5.166325 11 H 3.418948 3.924579 1.074265 2.081797 4.263578 12 H 2.081797 1.074265 3.924576 3.418940 2.411009 13 C 2.924041 2.599865 1.516385 2.499530 3.994981 14 H 3.693016 3.324507 2.127844 3.204806 4.740286 15 H 3.667402 3.316136 2.119638 3.176728 4.714347 16 C 2.499507 1.516385 2.599843 2.923986 3.476956 17 H 3.206047 2.127970 3.326365 3.695076 4.101096 18 H 3.175360 2.119495 3.314202 3.665147 4.070463 19 C 3.657860 4.291435 3.452143 3.166600 3.962498 20 C 3.165975 3.451154 4.292141 3.658890 3.171637 21 O 3.263411 3.984348 3.985379 3.264416 3.216908 22 O 3.510577 3.698632 5.145158 4.350917 3.228910 23 O 4.349765 5.144478 3.699705 3.510928 4.638314 6 7 8 9 10 6 H 0.000000 7 C 4.339911 0.000000 8 H 5.167660 1.064478 0.000000 9 C 3.947006 1.315420 2.151854 0.000000 10 H 4.485946 2.151851 2.658736 1.064477 0.000000 11 H 2.410996 4.595243 5.227999 3.813338 3.747413 12 H 4.263586 3.812157 3.746569 4.594358 5.227559 13 C 3.476970 3.944306 4.148453 3.674442 3.613029 14 H 4.100000 3.697219 3.827140 3.265080 2.926741 15 H 4.071662 5.022858 5.172850 4.714968 4.549550 16 C 3.994931 3.675705 3.614256 3.946001 4.150510 17 H 4.742740 3.269540 2.930672 3.702502 3.832763 18 H 4.711696 4.716983 4.552357 5.024820 5.175450 19 C 3.173160 2.288686 3.335373 1.495307 2.248726 20 C 3.964646 1.495313 2.248735 2.288684 3.335371 21 O 3.219166 2.306308 3.314612 2.306306 3.314609 22 O 4.640643 2.440461 2.832785 3.443235 4.466523 23 O 3.229937 3.443235 4.466524 2.440453 2.832774 11 12 13 14 15 11 H 0.000000 12 H 4.998516 0.000000 13 C 2.211286 3.565164 0.000000 14 H 2.518291 4.216911 1.085601 0.000000 15 H 2.521005 4.214393 1.085416 1.734152 0.000000 16 C 3.565155 2.211299 1.564575 2.182459 2.178191 17 H 4.219021 2.517403 2.182395 2.291022 2.867771 18 H 4.212245 2.521936 2.178250 2.869739 2.279531 19 C 3.680941 4.994332 4.246840 4.103068 5.239473 20 C 4.995688 3.679013 4.647941 4.696344 5.714417 21 O 4.465382 4.463497 4.761568 4.841051 5.784770 22 O 5.946200 3.594704 5.425678 5.591769 6.453767 23 O 3.596925 5.944917 4.735621 4.583438 5.605923 16 17 18 19 20 16 C 0.000000 17 H 1.085588 0.000000 18 H 1.085437 1.734169 0.000000 19 C 4.649186 4.701044 5.715080 0.000000 20 C 4.247483 4.106446 5.240200 2.282257 0.000000 21 O 4.762292 4.844857 5.784847 1.391092 1.391088 22 O 4.735836 4.585711 5.606326 3.412436 1.186648 23 O 5.426914 5.596475 6.454053 1.186647 3.412435 21 22 23 21 O 0.000000 22 O 2.270893 0.000000 23 O 2.270897 4.485288 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1369784 0.7150692 0.5814470 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.3940157589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000297 0.000000 0.000102 Rot= 1.000000 0.000001 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.646476892 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-06 2.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-08 1.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-11 9.80D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.69D-13 6.02D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-15 Solved reduced A of dimension 466 with 72 vectors. 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 0.000378615 -0.000003583 0.000127507 2 6 0.000508601 -0.000002394 0.000249561 3 6 0.000516330 0.000002055 0.000255108 4 6 0.000386784 0.000004011 0.000133837 5 1 0.000025695 0.000000232 0.000003938 6 1 0.000027170 -0.000000003 0.000005508 7 6 -0.000912345 -0.000011952 -0.000497482 8 1 -0.000112881 0.000009265 -0.000043897 9 6 -0.000913129 0.000013337 -0.000497351 10 1 -0.000113035 -0.000009112 -0.000043864 11 1 0.000047291 -0.000000016 0.000024323 12 1 0.000045842 -0.000000163 0.000023185 13 6 0.000565126 0.000000108 0.000297781 14 1 0.000048754 -0.000002176 0.000025257 15 1 0.000046684 0.000001677 0.000025225 16 6 0.000581027 -0.000001611 0.000313493 17 1 0.000054067 0.000000065 0.000026474 18 1 0.000047853 0.000000174 0.000030486 19 6 -0.000362363 0.000011088 -0.000167727 20 6 -0.000361453 -0.000010791 -0.000168239 21 8 -0.000104124 -0.000000205 -0.000033192 22 8 -0.000199290 0.000017011 -0.000045685 23 8 -0.000201220 -0.000017014 -0.000044244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913129 RMS 0.000253942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 47 Maximum DWI gradient std dev = 0.007765847 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 9.64739 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023929 -0.735386 1.469756 2 6 0 1.759639 -1.425307 0.617766 3 6 0 1.760915 1.425358 0.617408 4 6 0 1.024983 0.736296 1.469904 5 1 0 0.390962 -1.236087 2.175850 6 1 0 0.393318 1.237756 2.176627 7 6 0 -0.837057 -0.657629 -1.547002 8 1 0 -0.412078 -1.329240 -2.255174 9 6 0 -0.837166 0.657807 -1.546977 10 1 0 -0.412294 1.329509 -2.255125 11 1 0 1.739920 2.499390 0.624759 12 1 0 1.737282 -2.499313 0.625010 13 6 0 2.684080 0.781798 -0.398989 14 1 0 2.416229 1.143389 -1.386991 15 1 0 3.691195 1.140436 -0.211332 16 6 0 2.685311 -0.782806 -0.397019 17 1 0 2.421734 -1.147195 -1.385122 18 1 0 3.692270 -1.139472 -0.204667 19 6 0 -1.564608 1.141103 -0.333024 20 6 0 -1.564496 -1.141081 -0.333101 21 8 0 -1.963533 -0.000036 0.355189 22 8 0 -1.813014 -2.242646 0.031382 23 8 0 -1.813193 2.242618 0.031556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320282 0.000000 3 C 2.436895 2.850665 0.000000 4 C 1.471682 2.436879 1.320284 0.000000 5 H 1.072342 2.082475 3.374730 2.188753 0.000000 6 H 2.188750 3.374726 2.082469 1.072343 2.473844 7 C 3.545440 3.466754 3.971519 3.809455 3.962610 8 H 4.036073 3.602689 4.534472 4.495308 4.504168 9 C 3.808588 3.971004 3.467524 3.546172 4.353685 10 H 4.494582 4.534293 3.603258 4.036522 5.182765 11 H 3.419128 3.924753 1.074263 2.081804 4.263726 12 H 2.081804 1.074263 3.924749 3.419119 2.411104 13 C 2.924065 2.599941 1.516400 2.499487 3.995003 14 H 3.691787 3.323907 2.127571 3.203613 4.738929 15 H 3.668660 3.316828 2.119899 3.177824 4.715722 16 C 2.499458 1.516399 2.599915 2.923997 3.476947 17 H 3.205273 2.127740 3.326385 3.694540 4.100300 18 H 3.176007 2.119708 3.314256 3.665667 4.071220 19 C 3.670388 4.305935 3.470334 3.181258 3.971113 20 C 3.180381 3.469121 4.306789 3.671617 3.182401 21 O 3.272297 3.995291 3.996501 3.273531 3.222775 22 O 3.519801 3.711569 5.154672 4.358632 3.235648 23 O 4.357315 5.153876 3.712867 3.520383 4.643026 6 7 8 9 10 6 H 0.000000 7 C 4.355654 0.000000 8 H 5.184495 1.064508 0.000000 9 C 3.964298 1.315436 2.151882 0.000000 10 H 4.505314 2.151878 2.658749 1.064507 0.000000 11 H 2.411089 4.617806 5.252002 3.840474 3.780791 12 H 4.263735 3.838836 3.779455 4.616570 5.251260 13 C 3.476965 3.973449 4.181877 3.705729 3.651406 14 H 4.098834 3.721980 3.855769 3.293321 2.964598 15 H 4.072813 5.051943 5.207057 4.745833 4.588187 16 C 3.994941 3.707453 3.653101 3.975627 4.184446 17 H 4.742206 3.299334 2.969953 3.728895 3.862989 18 H 4.712203 4.748563 4.591979 5.054484 5.210345 19 C 3.184519 2.288779 3.335503 1.495469 2.248955 20 C 3.973743 1.495476 2.248964 2.288777 3.335500 21 O 3.225602 2.306450 3.314785 2.306447 3.314781 22 O 4.645770 2.440505 2.832891 3.443272 4.466590 23 O 3.237247 3.443272 4.466590 2.440496 2.832877 11 12 13 14 15 11 H 0.000000 12 H 4.998704 0.000000 13 C 2.211250 3.565205 0.000000 14 H 2.518586 4.216442 1.085652 0.000000 15 H 2.520571 4.214856 1.085411 1.734279 0.000000 16 C 3.565194 2.211266 1.564605 2.182355 2.178335 17 H 4.219252 2.517405 2.182269 2.290591 2.867503 18 H 4.212000 2.521806 2.178414 2.870126 2.279919 19 C 3.698945 5.007288 4.264364 4.117998 5.257211 20 C 5.008961 3.696553 4.663926 4.709103 5.730832 21 O 4.476088 4.473838 4.772877 4.850250 5.796341 22 O 5.955027 3.608723 5.436574 5.600313 6.465329 23 O 3.611431 5.953484 4.748140 4.594408 5.618904 16 17 18 19 20 16 C 0.000000 17 H 1.085633 0.000000 18 H 1.085439 1.734300 0.000000 19 C 4.665547 4.715309 5.731690 0.000000 20 C 4.265361 4.122719 5.258335 2.282184 0.000000 21 O 4.773919 4.855433 5.796539 1.391034 1.391028 22 O 4.748641 4.597781 5.619686 3.412368 1.186615 23 O 5.438144 5.606462 6.465637 1.186612 3.412366 21 22 23 21 O 0.000000 22 O 2.270861 0.000000 23 O 2.270867 4.485264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1357099 0.7093640 0.5779877 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.1770605582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000308 0.000000 0.000106 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.646643973 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-02 3.44D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-06 2.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-08 1.54D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-11 9.65D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.65D-13 5.90D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000331792 -0.000003110 0.000101336 2 6 0.000449774 -0.000001327 0.000213482 3 6 0.000460117 0.000000809 0.000221322 4 6 0.000342926 0.000003532 0.000110132 5 1 0.000021977 0.000000363 0.000001501 6 1 0.000023940 -0.000000037 0.000003731 7 6 -0.000810174 -0.000011103 -0.000429477 8 1 -0.000100728 0.000009066 -0.000036170 9 6 -0.000811179 0.000012878 -0.000429336 10 1 -0.000100932 -0.000008876 -0.000036127 11 1 0.000041981 -0.000000073 0.000021055 12 1 0.000040029 -0.000000173 0.000019461 13 6 0.000510772 -0.000000271 0.000265192 14 1 0.000044468 -0.000002365 0.000022327 15 1 0.000041948 0.000001866 0.000022774 16 6 0.000532866 -0.000001768 0.000286777 17 1 0.000051868 -0.000000459 0.000024255 18 1 0.000043320 0.000000784 0.000029991 19 6 -0.000324737 0.000010841 -0.000146610 20 6 -0.000323578 -0.000010425 -0.000147243 21 8 -0.000094879 -0.000000221 -0.000031885 22 8 -0.000184583 0.000016371 -0.000044141 23 8 -0.000186990 -0.000016303 -0.000042351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811179 RMS 0.000225723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 63 Maximum DWI gradient std dev = 0.008496989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 9.92306 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030864 -0.735468 1.471781 2 6 0 1.769229 -1.425387 0.622170 3 6 0 1.770791 1.425424 0.622021 4 6 0 1.032220 0.736385 1.472170 5 1 0 0.396089 -1.236102 2.176304 6 1 0 0.399180 1.237805 2.177696 7 6 0 -0.854173 -0.657612 -1.556239 8 1 0 -0.435115 -1.329213 -2.267979 9 6 0 -0.854312 0.657838 -1.556210 10 1 0 -0.435392 1.329550 -2.267925 11 1 0 1.750704 2.499468 0.629999 12 1 0 1.747413 -2.499401 0.629740 13 6 0 2.695063 0.781788 -0.393341 14 1 0 2.427198 1.142712 -1.381636 15 1 0 3.701930 1.141031 -0.205548 16 6 0 2.696900 -0.782842 -0.390779 17 1 0 2.435067 -1.147476 -1.379300 18 1 0 3.703599 -1.139223 -0.196513 19 6 0 -1.571589 1.141074 -0.336017 20 6 0 -1.571448 -1.141039 -0.336110 21 8 0 -1.965337 -0.000041 0.355104 22 8 0 -1.816108 -2.242633 0.030789 23 8 0 -1.816333 2.242607 0.030997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320231 0.000000 3 C 2.437014 2.850812 0.000000 4 C 1.471854 2.436994 1.320234 0.000000 5 H 1.072347 2.082469 3.374807 2.188874 0.000000 6 H 2.188869 3.374802 2.082461 1.072347 2.473909 7 C 3.567678 3.495309 3.996785 3.830531 3.978653 8 H 4.060471 3.636116 4.561375 4.517575 4.522303 9 C 3.829349 3.996015 3.496433 3.568789 4.368314 10 H 4.516592 4.560995 3.637062 4.061286 5.198567 11 H 3.419295 3.924907 1.074261 2.081810 4.263862 12 H 2.081810 1.074262 3.924902 3.419283 2.411195 13 C 2.924090 2.600010 1.516412 2.499448 3.995026 14 H 3.690433 3.323146 2.127308 3.202387 4.737415 15 H 3.670051 3.317672 2.120152 3.178967 4.717262 16 C 2.499410 1.516412 2.599977 2.924003 3.476938 17 H 3.204715 2.127547 3.326614 3.694292 4.099709 18 H 3.176435 2.119887 3.314085 3.665880 4.071766 19 C 3.682703 4.320407 3.488580 3.195800 3.979256 20 C 3.194524 3.487016 4.321494 3.684248 3.192563 21 O 3.281012 4.006236 4.007723 3.282607 3.228150 22 O 3.528916 3.724549 5.164304 4.366360 3.241937 23 O 4.364782 5.163325 3.726198 3.529864 4.647426 6 7 8 9 10 6 H 0.000000 7 C 4.371014 0.000000 8 H 5.200928 1.064534 0.000000 9 C 3.981162 1.315450 2.151909 0.000000 10 H 4.524209 2.151903 2.658762 1.064533 0.000000 11 H 2.411177 4.640277 5.275877 3.867456 3.813880 12 H 4.263872 3.865092 3.811764 4.638481 5.274652 13 C 3.476961 4.002659 4.215282 3.737069 3.689695 14 H 4.097651 3.746872 3.884437 3.321730 3.002472 15 H 4.073987 5.081098 5.241265 4.776725 4.626701 16 C 3.994946 3.739532 3.692143 4.005608 4.218664 17 H 4.742006 3.330221 3.010103 3.756390 3.894206 18 H 4.712358 4.780595 4.632064 5.084561 5.245649 19 C 3.195628 2.288864 3.335621 1.495618 2.249163 20 C 3.982649 1.495627 2.249174 2.288861 3.335617 21 O 3.231879 2.306581 3.314943 2.306578 3.314940 22 O 4.650823 2.440546 2.832986 3.443304 4.466649 23 O 3.244448 3.443304 4.466649 2.440534 2.832970 11 12 13 14 15 11 H 0.000000 12 H 4.998870 0.000000 13 C 2.211213 3.565239 0.000000 14 H 2.518950 4.215771 1.085700 0.000000 15 H 2.520073 4.215517 1.085405 1.734395 0.000000 16 C 3.565225 2.211235 1.564633 2.182268 2.178458 17 H 4.219696 2.517302 2.182148 2.290202 2.867037 18 H 4.211531 2.521793 2.178571 2.870704 2.280273 19 C 3.716995 5.020111 4.282136 4.133234 5.275132 20 C 5.022285 3.713873 4.680134 4.722057 5.747469 21 O 4.486878 4.484054 4.784428 4.859683 5.808123 22 O 5.963951 3.622617 5.447721 5.609024 6.477173 23 O 3.626091 5.961998 4.760961 4.605742 5.632109 16 17 18 19 20 16 C 0.000000 17 H 1.085674 0.000000 18 H 1.085445 1.734424 0.000000 19 C 4.682355 4.730665 5.748637 0.000000 20 C 4.283701 4.140103 5.276895 2.282113 0.000000 21 O 4.785978 4.867065 5.808516 1.390981 1.390972 22 O 4.761928 4.610879 5.633502 3.412303 1.186584 23 O 5.449818 5.617473 6.477514 1.186581 3.412301 21 22 23 21 O 0.000000 22 O 2.270830 0.000000 23 O 2.270840 4.485240 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1345697 0.7036969 0.5745039 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.9735247363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000320 0.000000 0.000109 Rot= 1.000000 0.000002 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.646792085 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 2.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-08 1.59D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.69D-11 9.52D-07. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.61D-13 5.77D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000286167 -0.000002834 0.000075648 2 6 0.000394199 -0.000000466 0.000179777 3 6 0.000408726 -0.000000356 0.000191420 4 6 0.000302096 0.000003244 0.000088457 5 1 0.000018329 0.000000556 -0.000001117 6 1 0.000021046 -0.000000047 0.000002219 7 6 -0.000714808 -0.000010170 -0.000367629 8 1 -0.000089320 0.000008846 -0.000029228 9 6 -0.000716152 0.000012558 -0.000367471 10 1 -0.000089604 -0.000008600 -0.000029168 11 1 0.000037304 -0.000000158 0.000018297 12 1 0.000034543 -0.000000196 0.000015956 13 6 0.000457241 -0.000000768 0.000232705 14 1 0.000039589 -0.000002851 0.000019503 15 1 0.000037285 0.000002285 0.000019659 16 6 0.000489370 -0.000002220 0.000263748 17 1 0.000050397 -0.000001076 0.000022741 18 1 0.000038821 0.000001701 0.000030014 19 6 -0.000289381 0.000010655 -0.000126857 20 6 -0.000287828 -0.000010049 -0.000127677 21 8 -0.000086311 -0.000000241 -0.000030356 22 8 -0.000169266 0.000015784 -0.000041483 23 8 -0.000172442 -0.000015598 -0.000039158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716152 RMS 0.000199471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 20 Maximum DWI gradient std dev = 0.009330832 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 10.19871 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037564 -0.735544 1.473427 2 6 0 1.778717 -1.425464 0.626321 3 6 0 1.780752 1.425477 0.626530 4 6 0 1.039425 0.736466 1.474228 5 1 0 0.400671 -1.236107 2.176094 6 1 0 0.404996 1.237857 2.178531 7 6 0 -0.871226 -0.657582 -1.565205 8 1 0 -0.458024 -1.329166 -2.280410 9 6 0 -0.871413 0.657882 -1.565171 10 1 0 -0.458399 1.329608 -2.280350 11 1 0 1.761625 2.499531 0.635185 12 1 0 1.757246 -2.499483 0.634056 13 6 0 2.706138 0.781763 -0.387784 14 1 0 2.438023 1.141726 -1.376415 15 1 0 3.712697 1.141903 -0.200105 16 6 0 2.709004 -0.782887 -0.384224 17 1 0 2.449889 -1.148096 -1.373287 18 1 0 3.715370 -1.138657 -0.187070 19 6 0 -1.578631 1.141051 -0.338931 20 6 0 -1.578446 -1.140994 -0.339047 21 8 0 -1.967217 -0.000047 0.355038 22 8 0 -1.819314 -2.242618 0.030175 23 8 0 -1.819612 2.242596 0.030435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320184 0.000000 3 C 2.437124 2.850941 0.000000 4 C 1.472012 2.437097 1.320187 0.000000 5 H 1.072351 2.082466 3.374878 2.188988 0.000000 6 H 2.188979 3.374870 2.082454 1.072351 2.473969 7 C 3.589267 3.523439 4.021917 3.851247 3.993712 8 H 4.084172 3.668974 4.588080 4.539438 4.539433 9 C 3.849533 4.020715 3.525157 3.591019 4.382061 10 H 4.538017 4.587357 3.670550 4.085603 5.213520 11 H 3.419448 3.925042 1.074260 2.081818 4.263987 12 H 2.081817 1.074261 3.925037 3.419432 2.411285 13 C 2.924118 2.600071 1.516422 2.499414 3.995053 14 H 3.688770 3.322062 2.127041 3.201011 4.735527 15 H 3.671764 3.318830 2.120412 3.180275 4.719192 16 C 2.499363 1.516423 2.600028 2.923999 3.476929 17 H 3.204471 2.127401 3.327204 3.694499 4.099408 18 H 3.176538 2.120021 3.313529 3.665608 4.072011 19 C 3.694689 4.334801 3.506917 3.210210 3.986712 20 C 3.208264 3.504768 4.336280 3.696764 3.201857 21 O 3.289446 4.017141 4.019092 3.291645 3.232798 22 O 3.537796 3.737507 5.174073 4.374085 3.247518 23 O 4.372071 5.172786 3.739737 3.539358 4.651332 6 7 8 9 10 6 H 0.000000 7 C 4.385999 0.000000 8 H 5.216950 1.064556 0.000000 9 C 3.997611 1.315463 2.151933 0.000000 10 H 4.542630 2.151925 2.658774 1.064555 0.000000 11 H 2.411262 4.662722 5.299666 3.894371 3.846761 12 H 4.263999 3.890786 3.843329 4.659978 5.297621 13 C 3.476960 4.031819 4.248527 3.768350 3.727766 14 H 4.096350 3.771508 3.912749 3.349940 3.040009 15 H 4.075292 5.110185 5.275298 4.807467 4.664835 16 C 3.994944 3.772064 3.731489 4.036067 4.253278 17 H 4.742338 3.362624 3.051494 3.785422 3.926820 18 H 4.711949 4.813269 4.672857 5.115202 5.281525 19 C 3.206518 2.288941 3.335727 1.495753 2.249352 20 C 3.991387 1.495765 2.249366 2.288937 3.335722 21 O 3.238043 2.306704 3.315088 2.306699 3.315085 22 O 4.655824 2.440584 2.833074 3.443333 4.466701 23 O 3.251568 3.443332 4.466701 2.440566 2.833051 11 12 13 14 15 11 H 0.000000 12 H 4.999016 0.000000 13 C 2.211175 3.565267 0.000000 14 H 2.519461 4.214718 1.085749 0.000000 15 H 2.519433 4.216551 1.085396 1.734502 0.000000 16 C 3.565248 2.211207 1.564657 2.182203 2.178559 17 H 4.220527 2.517027 2.182026 2.289855 2.866206 18 H 4.210657 2.521972 2.178727 2.871638 2.280599 19 C 3.735195 5.032720 4.300084 4.148479 5.293149 20 C 5.035735 3.730853 4.696492 4.734867 5.764297 21 O 4.497848 4.494069 4.796171 4.869056 5.820107 22 O 5.973034 3.636267 5.459056 5.617579 6.489311 23 O 3.641016 5.970392 4.774029 4.617206 5.645450 16 17 18 19 20 16 C 0.000000 17 H 1.085709 0.000000 18 H 1.085456 1.734544 0.000000 19 C 4.699724 4.747532 5.765985 0.000000 20 C 4.302617 4.158988 5.295998 2.282045 0.000000 21 O 4.798582 4.880158 5.820834 1.390934 1.390919 22 O 4.775794 4.625340 5.647889 3.412240 1.186557 23 O 5.462038 5.629908 6.489701 1.186552 3.412237 21 22 23 21 O 0.000000 22 O 2.270801 0.000000 23 O 2.270816 4.485215 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335677 0.6980746 0.5709986 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.7852671695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000333 -0.000001 0.000112 Rot= 1.000000 0.000004 0.000006 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.646922620 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.77D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-02 3.58D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 2.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-08 1.66D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.65D-11 9.53D-07. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-13 5.66D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000241123 -0.000002729 0.000049906 2 6 0.000341010 0.000000157 0.000147481 3 6 0.000362603 -0.000001534 0.000165826 4 6 0.000265265 0.000003113 0.000069640 5 1 0.000014702 0.000000880 -0.000004143 6 1 0.000018638 -0.000000009 0.000001173 7 6 -0.000626015 -0.000009054 -0.000311607 8 1 -0.000078636 0.000008611 -0.000023045 9 6 -0.000627907 0.000012461 -0.000311417 10 1 -0.000079055 -0.000008273 -0.000022953 11 1 0.000033344 -0.000000307 0.000016140 12 1 0.000029209 -0.000000234 0.000012499 13 6 0.000402883 -0.000001556 0.000198573 14 1 0.000033620 -0.000003892 0.000016709 15 1 0.000032503 0.000003071 0.000015345 16 6 0.000452281 -0.000003230 0.000245763 17 1 0.000050341 -0.000001824 0.000022533 18 1 0.000033971 0.000003302 0.000031029 19 6 -0.000256287 0.000010538 -0.000108410 20 6 -0.000254077 -0.000009615 -0.000109541 21 8 -0.000078170 -0.000000269 -0.000028514 22 8 -0.000153438 0.000015258 -0.000038090 23 8 -0.000157908 -0.000014866 -0.000034896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627907 RMS 0.000175173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 22 Maximum DWI gradient std dev = 0.010350359 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 10.47436 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043872 -0.735616 1.474544 2 6 0 1.787991 -1.425543 0.630117 3 6 0 1.790872 1.425511 0.630984 4 6 0 1.046638 0.736538 1.476094 5 1 0 0.404380 -1.236098 2.174915 6 1 0 0.410920 1.237915 2.179252 7 6 0 -0.888167 -0.657524 -1.573872 8 1 0 -0.480728 -1.329083 -2.292430 9 6 0 -0.888435 0.657951 -1.573832 10 1 0 -0.481269 1.329701 -2.292363 11 1 0 1.772883 2.499576 0.640474 12 1 0 1.766558 -2.499562 0.637758 13 6 0 2.717116 0.781711 -0.382505 14 1 0 2.447951 1.140106 -1.371478 15 1 0 3.723298 1.143339 -0.195760 16 6 0 2.721843 -0.782951 -0.377141 17 1 0 2.467050 -1.149366 -1.366912 18 1 0 3.727783 -1.137478 -0.175494 19 6 0 -1.585728 1.141038 -0.341741 20 6 0 -1.585468 -1.140943 -0.341895 21 8 0 -1.969175 -0.000057 0.355003 22 8 0 -1.822613 -2.242600 0.029552 23 8 0 -1.823032 2.242589 0.029898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320140 0.000000 3 C 2.437227 2.851055 0.000000 4 C 1.472157 2.437186 1.320144 0.000000 5 H 1.072357 2.082467 3.374943 2.189095 0.000000 6 H 2.189078 3.374929 2.082449 1.072355 2.474025 7 C 3.609946 3.550949 4.046934 3.871586 4.007347 8 H 4.106909 3.701036 4.614575 4.560856 4.555132 9 C 3.868906 4.044946 3.553737 3.612857 4.394530 10 H 4.558638 4.613220 3.703750 4.109454 5.227262 11 H 3.419591 3.925162 1.074258 2.081826 4.264102 12 H 2.081824 1.074261 3.925154 3.419567 2.411373 13 C 2.924151 2.600124 1.516432 2.499386 3.995084 14 H 3.686410 3.320314 2.126749 3.199252 4.732803 15 H 3.674196 3.320639 2.120707 3.181996 4.721974 16 C 2.499314 1.516434 2.600063 2.923977 3.476919 17 H 3.204762 2.127327 3.328483 3.695524 4.099594 18 H 3.176083 2.120091 3.312241 3.664453 4.071751 19 C 3.706146 4.349003 3.525415 3.224515 3.993102 20 C 3.221361 3.522219 4.351189 3.709178 3.209811 21 O 3.297403 4.027901 4.030678 3.300688 3.236300 22 O 3.546228 3.750296 5.184017 4.381820 3.251942 23 O 4.379023 5.182175 3.753562 3.548898 4.654430 6 7 8 9 10 6 H 0.000000 7 C 4.400711 0.000000 8 H 5.232633 1.064576 0.000000 9 C 4.013766 1.315475 2.151955 0.000000 10 H 4.560676 2.151943 2.658784 1.064575 0.000000 11 H 2.411342 4.685275 5.323469 3.921397 3.879607 12 H 4.264117 3.915607 3.873799 4.680812 5.319924 13 C 3.476961 4.060643 4.281293 3.799286 3.765305 14 H 4.094721 3.795012 3.939823 3.377113 3.076411 15 H 4.076944 5.138863 5.308741 4.837641 4.702006 16 C 3.994923 3.805268 3.771346 4.067232 4.288508 17 H 4.743634 3.397384 3.094879 3.816869 3.961669 18 H 4.710509 4.846938 4.714838 5.146687 5.318292 19 C 3.217358 2.289010 3.335822 1.495874 2.249522 20 C 4.000088 1.495891 2.249540 2.289004 3.335814 21 O 3.244273 2.306817 3.315220 2.306810 3.315217 22 O 4.660886 2.440620 2.833155 3.443359 4.466747 23 O 3.258778 3.443357 4.466746 2.440593 2.833123 11 12 13 14 15 11 H 0.000000 12 H 4.999143 0.000000 13 C 2.211137 3.565284 0.000000 14 H 2.520284 4.212898 1.085801 0.000000 15 H 2.518489 4.218331 1.085381 1.734599 0.000000 16 C 3.565257 2.211186 1.564679 2.182172 2.178625 17 H 4.222115 2.516430 2.181892 2.289557 2.864657 18 H 4.208991 2.522510 2.178896 2.873280 2.280911 19 C 3.753750 5.044920 4.318014 4.163043 5.311033 20 C 5.049450 3.747218 4.712799 4.746755 5.781202 21 O 4.509175 4.503685 4.807952 4.877674 5.832233 22 O 5.982395 3.649396 5.470410 5.625238 6.501729 23 O 3.656426 5.978515 4.787190 4.628241 5.658715 16 17 18 19 20 16 C 0.000000 17 H 1.085738 0.000000 18 H 1.085479 1.734666 0.000000 19 C 4.717855 4.766754 5.783829 0.000000 20 C 4.322306 4.180147 5.315857 2.281981 0.000000 21 O 4.811923 4.895508 5.833565 1.390893 1.390870 22 O 4.790413 4.641819 5.663059 3.412182 1.186533 23 O 5.474985 5.644576 6.502198 1.186525 3.412177 21 22 23 21 O 0.000000 22 O 2.270770 0.000000 23 O 2.270795 4.485189 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1327171 0.6925116 0.5674796 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.6159678343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000346 -0.000001 0.000114 Rot= 1.000000 0.000006 0.000010 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.647037053 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-02 3.64D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 2.42D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-08 1.73D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.61D-11 9.54D-07. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.54D-13 5.96D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 466 with 72 vectors. 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 0.000195138 -0.000002690 0.000022823 2 6 0.000288898 0.000000355 0.000114698 3 6 0.000323199 -0.000002831 0.000145721 4 6 0.000234341 0.000003013 0.000055356 5 1 0.000011005 0.000001520 -0.000008118 6 1 0.000017010 0.000000129 0.000001017 7 6 -0.000543684 -0.000007538 -0.000261224 8 1 -0.000068643 0.000008362 -0.000017631 9 6 -0.000546520 0.000012749 -0.000260974 10 1 -0.000069305 -0.000007867 -0.000017477 11 1 0.000030355 -0.000000630 0.000014840 12 1 0.000023728 -0.000000251 0.000008765 13 6 0.000344530 -0.000002992 0.000158919 14 1 0.000025556 -0.000006212 0.000014122 15 1 0.000026875 0.000004361 0.000008575 16 6 0.000425788 -0.000005491 0.000235621 17 1 0.000053276 -0.000002554 0.000025465 18 1 0.000027432 0.000006609 0.000033912 19 6 -0.000225578 0.000010515 -0.000091218 20 6 -0.000222207 -0.000009023 -0.000092900 21 8 -0.000070301 -0.000000310 -0.000026269 22 8 -0.000137060 0.000014800 -0.000034367 23 8 -0.000143833 -0.000014024 -0.000029657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546520 RMS 0.000153000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.011870994 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 10.74996 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049463 -0.735686 1.474860 2 6 0 1.796774 -1.425633 0.633335 3 6 0 1.801285 1.425515 0.635500 4 6 0 1.053981 0.736596 1.477881 5 1 0 0.406550 -1.236062 2.172180 6 1 0 0.417379 1.237983 2.180237 7 6 0 -0.904849 -0.657415 -1.582169 8 1 0 -0.503012 -1.328927 -2.303940 9 6 0 -0.905268 0.658071 -1.582117 10 1 0 -0.503859 1.329864 -2.303865 11 1 0 1.784885 2.499594 0.646222 12 1 0 1.774805 -2.499647 0.640384 13 6 0 2.727481 0.781600 -0.377972 14 1 0 2.455159 1.137117 -1.367194 15 1 0 3.733212 1.145977 -0.194309 16 6 0 2.735833 -0.783048 -0.369097 17 1 0 2.488348 -1.151977 -1.359814 18 1 0 3.741207 -1.134999 -0.159970 19 6 0 -1.592841 1.141046 -0.344405 20 6 0 -1.592445 -1.140875 -0.344627 21 8 0 -1.971200 -0.000072 0.355014 22 8 0 -1.825951 -2.242575 0.028931 23 8 0 -1.826589 2.242587 0.029426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320101 0.000000 3 C 2.437325 2.851152 0.000000 4 C 1.472292 2.437259 1.320106 0.000000 5 H 1.072365 2.082475 3.375006 2.189200 0.000000 6 H 2.189168 3.374979 2.082445 1.072359 2.474082 7 C 3.629172 3.577343 4.071832 3.891553 4.018673 8 H 4.128128 3.731749 4.640802 4.581788 4.568542 9 C 3.886983 4.068301 3.582209 3.634337 4.404923 10 H 4.577999 4.638192 3.736671 4.132849 5.239065 11 H 3.419726 3.925266 1.074257 2.081836 4.264209 12 H 2.081833 1.074262 3.925254 3.419686 2.411465 13 C 2.924190 2.600160 1.516441 2.499364 3.995116 14 H 3.682478 3.317118 2.126384 3.196588 4.728207 15 H 3.678219 3.323848 2.121101 3.184666 4.726633 16 C 2.499253 1.516448 2.600067 2.923914 3.476905 17 H 3.206099 2.127394 3.331186 3.698193 4.100724 18 H 3.174525 2.120052 3.309426 3.661504 4.070513 19 C 3.716668 4.362717 3.544182 3.238822 3.997675 20 C 3.233325 3.538969 4.366281 3.721559 3.215488 21 O 3.304480 4.038231 4.042600 3.309868 3.237817 22 O 3.553791 3.762557 5.194194 4.389638 3.254327 23 O 4.385324 5.191272 3.767812 3.558612 4.656104 6 7 8 9 10 6 H 0.000000 7 C 4.415486 0.000000 8 H 5.248237 1.064592 0.000000 9 C 4.030012 1.315485 2.151976 0.000000 10 H 4.578678 2.151956 2.658792 1.064592 0.000000 11 H 2.411418 4.708195 5.347477 3.948876 3.912753 12 H 4.264227 3.938795 3.902317 4.700370 5.340980 13 C 3.476966 4.088359 4.312744 3.829111 3.801477 14 H 4.092309 3.815260 3.963539 3.401197 3.109709 15 H 4.079422 5.166236 5.340533 4.866165 4.736752 16 C 3.994859 3.839517 3.812049 4.099494 4.324735 17 H 4.746871 3.436251 3.141802 3.852573 4.000510 18 H 4.706957 4.882271 4.758950 5.179510 5.356531 19 C 3.228653 2.289072 3.335906 1.495978 2.249670 20 C 4.009152 1.496005 2.249696 2.289061 3.335893 21 O 3.251081 2.306920 3.315338 2.306911 3.315336 22 O 4.666362 2.440657 2.833233 3.443382 4.466787 23 O 3.266590 3.443378 4.466785 2.440614 2.833183 11 12 13 14 15 11 H 0.000000 12 H 4.999254 0.000000 13 C 2.211101 3.565280 0.000000 14 H 2.521797 4.209430 1.085870 0.000000 15 H 2.516893 4.221687 1.085356 1.734693 0.000000 16 C 3.565237 2.211185 1.564695 2.182202 2.178636 17 H 4.225283 2.515184 2.181724 2.289346 2.861587 18 H 4.205640 2.523801 2.179108 2.876424 2.281248 19 C 3.773066 5.056233 4.335379 4.175214 5.328170 20 C 5.063710 3.762297 4.728508 4.755837 5.797837 21 O 4.521206 4.512412 4.819324 4.883835 5.844271 22 O 5.992275 3.661339 5.481328 5.630221 6.514324 23 O 3.672770 5.985991 4.800002 4.637454 5.671332 16 17 18 19 20 16 C 0.000000 17 H 1.085761 0.000000 18 H 1.085532 1.734810 0.000000 19 C 4.737104 4.790106 5.802280 0.000000 20 C 4.343112 4.205187 5.336851 2.281921 0.000000 21 O 4.826338 4.914783 5.846782 1.390861 1.390821 22 O 4.806092 4.661673 5.679407 3.412127 1.186513 23 O 5.488987 5.663192 6.514930 1.186499 3.412119 21 22 23 21 O 0.000000 22 O 2.270737 0.000000 23 O 2.270780 4.485162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1320375 0.6870523 0.5639745 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.4758573993 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000356 -0.000002 0.000115 Rot= 1.000000 0.000012 0.000015 -0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.647137326 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-02 3.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.63D-06 2.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-08 1.79D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.58D-11 9.57D-07. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-13 6.34D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 465 with 72 vectors. 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 0.000144532 -0.000002202 -0.000008543 2 6 0.000235923 -0.000000612 0.000076850 3 6 0.000294684 -0.000004230 0.000133701 4 6 0.000213449 0.000002369 0.000049459 5 1 0.000007138 0.000003043 -0.000014423 6 1 0.000016861 0.000000389 0.000002655 7 6 -0.000468088 -0.000005096 -0.000216691 8 1 -0.000059275 0.000008064 -0.000013140 9 6 -0.000472665 0.000013743 -0.000216317 10 1 -0.000060403 -0.000007279 -0.000012857 11 1 0.000028991 -0.000001526 0.000015030 12 1 0.000017506 -0.000000013 0.000004051 13 6 0.000276293 -0.000005647 0.000103949 14 1 0.000013638 -0.000012303 0.000014009 15 1 0.000016911 0.000005616 -0.000003885 16 6 0.000420924 -0.000011058 0.000238735 17 1 0.000063285 -0.000001919 0.000038016 18 1 0.000013866 0.000014894 0.000040105 19 6 -0.000197731 0.000010614 -0.000075253 20 6 -0.000192171 -0.000008008 -0.000077996 21 8 -0.000062761 -0.000000375 -0.000023377 22 8 -0.000119879 0.000014376 -0.000030820 23 8 -0.000131029 -0.000012841 -0.000023257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472665 RMS 0.000133893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 28 Maximum DWI gradient std dev = 0.019261433 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27539 NET REACTION COORDINATE UP TO THIS POINT = 11.02536 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053619 -0.735758 1.473863 2 6 0 1.804326 -1.425752 0.635455 3 6 0 1.812134 1.425464 0.640308 4 6 0 1.061693 0.736624 1.479913 5 1 0 0.405810 -1.235972 2.166776 6 1 0 0.425354 1.238062 2.182479 7 6 0 -0.920715 -0.657198 -1.589842 8 1 0 -0.524102 -1.328625 -2.314592 9 6 0 -0.921420 0.658296 -1.589769 10 1 0 -0.525539 1.330171 -2.314508 11 1 0 1.798355 2.499556 0.653163 12 1 0 1.780662 -2.499744 0.640888 13 6 0 2.735855 0.781350 -0.375319 14 1 0 2.455345 1.131133 -1.364436 15 1 0 3.741042 1.151156 -0.199877 16 6 0 2.751602 -0.783190 -0.359273 17 1 0 2.517313 -1.157382 -1.351263 18 1 0 3.756154 -1.129690 -0.136810 19 6 0 -1.599771 1.141094 -0.346812 20 6 0 -1.599118 -1.140773 -0.347162 21 8 0 -1.973220 -0.000098 0.355084 22 8 0 -1.829155 -2.242535 0.028318 23 8 0 -1.830210 2.242600 0.029091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320069 0.000000 3 C 2.437426 2.851231 0.000000 4 C 1.472417 2.437311 1.320076 0.000000 5 H 1.072380 2.082501 3.375070 2.189314 0.000000 6 H 2.189250 3.375018 2.082443 1.072364 2.474160 7 C 3.645607 3.601176 4.096280 3.911019 4.025770 8 H 4.146455 3.759492 4.666309 4.601985 4.577771 9 C 3.902565 4.089569 3.610279 3.655383 4.411511 10 H 4.594949 4.661080 3.768917 4.155627 5.247324 11 H 3.419860 3.925353 1.074257 2.081854 4.264314 12 H 2.081847 1.074266 3.925334 3.419789 2.411571 13 C 2.924211 2.600136 1.516457 2.499341 3.995115 14 H 3.675059 3.310748 2.125876 3.191900 4.719453 15 H 3.685661 3.330031 2.121754 3.189427 4.735315 16 C 2.499157 1.516477 2.599984 2.923736 3.476878 17 H 3.209596 2.127774 3.336873 3.704274 4.103806 18 H 3.170670 2.119830 3.303322 3.654729 4.067261 19 C 3.725307 4.375092 3.563197 3.253292 3.998866 20 C 3.243021 3.553896 4.381474 3.733997 3.216937 21 O 3.309776 4.047339 4.054933 3.319442 3.235645 22 O 3.559545 3.773318 5.204588 4.397671 3.252882 23 O 4.390268 5.199455 3.782588 3.568746 4.655099 6 7 8 9 10 6 H 0.000000 7 C 4.431062 0.000000 8 H 5.264313 1.064603 0.000000 9 C 4.047195 1.315494 2.151996 0.000000 10 H 4.597344 2.151961 2.658796 1.064605 0.000000 11 H 2.411494 4.731754 5.371810 3.977205 3.946519 12 H 4.264335 3.958354 3.926616 4.717022 5.359214 13 C 3.476971 4.112783 4.340517 3.855605 3.833842 14 H 4.088141 3.827102 3.978732 3.417147 3.134952 15 H 4.083743 5.189809 5.367754 4.890119 4.765231 16 C 3.994670 3.875059 3.853700 4.133170 4.362212 17 H 4.754132 3.482404 3.194923 3.895954 4.046568 18 H 4.698891 4.920127 4.806547 5.214181 5.396867 19 C 3.241581 2.289125 3.335976 1.496061 2.249789 20 C 4.019506 1.496105 2.249829 2.289104 3.335953 21 O 3.259688 2.307008 3.315434 2.306994 3.315436 22 O 4.673090 2.440696 2.833306 3.443401 4.466819 23 O 3.276240 3.443392 4.466813 2.440620 2.833223 11 12 13 14 15 11 H 0.000000 12 H 4.999346 0.000000 13 C 2.211089 3.565199 0.000000 14 H 2.524860 4.202355 1.085995 0.000000 15 H 2.513940 4.228363 1.085329 1.734824 0.000000 16 C 3.565127 2.211245 1.564701 2.182373 2.178553 17 H 4.231763 2.512619 2.181491 2.289392 2.855267 18 H 4.198626 2.526743 2.179442 2.882792 2.281768 19 C 3.793762 5.065430 4.350618 4.180864 5.342844 20 C 5.078924 3.774382 4.742081 4.757633 5.813084 21 O 4.534523 4.519020 4.829030 4.883505 5.855438 22 O 6.003056 3.670446 5.490547 5.628351 6.526585 23 O 3.690796 5.991871 4.811210 4.641471 5.681771 16 17 18 19 20 16 C 0.000000 17 H 1.085796 0.000000 18 H 1.085669 1.735047 0.000000 19 C 4.757885 4.821027 5.821211 0.000000 20 C 4.365407 4.237157 5.359413 2.281868 0.000000 21 O 4.842260 4.941236 5.860347 1.390842 1.390770 22 O 4.823199 4.687493 5.697488 3.412080 1.186500 23 O 5.504474 5.689131 6.527429 1.186474 3.412064 21 22 23 21 O 0.000000 22 O 2.270695 0.000000 23 O 2.270774 4.485135 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1315636 0.6818708 0.5605972 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.4024919919 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000355 -0.000005 0.000112 Rot= 1.000000 0.000024 0.000020 -0.000010 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.647227527 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-02 3.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 2.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.06D-08 1.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.54D-11 9.89D-07. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-13 6.66D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 465 with 72 vectors. 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 0.000081044 0.000001176 -0.000049981 2 6 0.000181124 -0.000005465 0.000022199 3 6 0.000289058 -0.000004601 0.000133416 4 6 0.000211246 -0.000001489 0.000061049 5 1 0.000003320 0.000007202 -0.000026469 6 1 0.000020240 0.000000220 0.000007528 7 6 -0.000401093 -0.000000414 -0.000179681 8 1 -0.000050383 0.000007505 -0.000010271 9 6 -0.000409115 0.000015920 -0.000179031 10 1 -0.000052438 -0.000006134 -0.000009734 11 1 0.000030848 -0.000004523 0.000018097 12 1 0.000009405 0.000001768 -0.000003180 13 6 0.000191303 -0.000009043 0.000007339 14 1 -0.000002908 -0.000031709 0.000031057 15 1 -0.000014700 0.000001249 -0.000030649 16 6 0.000467946 -0.000026053 0.000262211 17 1 0.000091191 0.000007520 0.000084023 18 1 -0.000028190 0.000039375 0.000050090 19 6 -0.000174283 0.000010699 -0.000060701 20 6 -0.000164457 -0.000005798 -0.000065582 21 8 -0.000056332 -0.000000503 -0.000018769 22 8 -0.000101502 0.000013660 -0.000028076 23 8 -0.000121323 -0.000010561 -0.000014885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467946 RMS 0.000122602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 8 Maximum DWI gradient std dev = 0.063477092 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27446 NET REACTION COORDINATE UP TO THIS POINT = 11.29981 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055176 -0.735828 1.470976 2 6 0 1.809181 -1.425914 0.635629 3 6 0 1.823062 1.425317 0.645530 4 6 0 1.069820 0.736588 1.482700 5 1 0 0.400395 -1.235766 2.157544 6 1 0 0.436054 1.238110 2.187545 7 6 0 -0.934120 -0.656812 -1.596180 8 1 0 -0.541785 -1.328092 -2.323396 9 6 0 -0.935325 0.658687 -1.596072 10 1 0 -0.544255 1.330703 -2.323298 11 1 0 1.813656 2.499406 0.662047 12 1 0 1.781919 -2.499842 0.637712 13 6 0 2.739613 0.780795 -0.376386 14 1 0 2.441966 1.119920 -1.364508 15 1 0 3.744072 1.160386 -0.218406 16 6 0 2.769066 -0.783317 -0.347013 17 1 0 2.557322 -1.167230 -1.340457 18 1 0 3.772261 -1.119402 -0.102041 19 6 0 -1.605839 1.141209 -0.348708 20 6 0 -1.604740 -1.140615 -0.349281 21 8 0 -1.974995 -0.000138 0.355209 22 8 0 -1.831770 -2.242471 0.027736 23 8 0 -1.833555 2.242639 0.028985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320056 0.000000 3 C 2.437531 2.851282 0.000000 4 C 1.472536 2.437335 1.320066 0.000000 5 H 1.072404 2.082561 3.375134 2.189458 0.000000 6 H 2.189341 3.375047 2.082461 1.072375 2.474315 7 C 3.656636 3.619142 4.118565 3.928975 4.025737 8 H 4.159125 3.780535 4.689167 4.620232 4.579853 9 C 3.913253 4.105894 3.636096 3.674985 4.411659 10 H 4.607087 4.678980 3.798300 4.176581 5.249483 11 H 3.420000 3.925412 1.074257 2.081896 4.264426 12 H 2.081882 1.074276 3.925383 3.419879 2.411719 13 C 2.924076 2.599894 1.516505 2.499273 3.994904 14 H 3.661552 3.298824 2.125221 3.183760 4.703416 15 H 3.698622 3.340978 2.122936 3.197654 4.750459 16 C 2.498952 1.516541 2.599641 2.923252 3.476797 17 H 3.216630 2.128744 3.347325 3.715831 4.110115 18 H 3.162920 2.119385 3.291479 3.641331 4.060634 19 C 3.730351 4.384222 3.581423 3.267556 3.994532 20 C 3.248437 3.564590 4.395848 3.746107 3.211509 21 O 3.311814 4.053574 4.067117 3.329399 3.227641 22 O 3.561933 3.780585 5.214607 4.405784 3.245319 23 O 4.392650 5.205365 3.797235 3.579254 4.649795 6 7 8 9 10 6 H 0.000000 7 C 4.447997 0.000000 8 H 5.281113 1.064607 0.000000 9 C 4.065976 1.315500 2.152015 0.000000 10 H 4.617064 2.151955 2.658797 1.064612 0.000000 11 H 2.411597 4.755163 5.395435 4.005526 3.979685 12 H 4.264460 3.970378 3.942177 4.727527 5.371382 13 C 3.476961 4.129276 4.359568 3.873978 3.857026 14 H 4.081021 3.822094 3.976808 3.416497 3.143441 15 H 4.091164 5.204417 5.384430 4.903715 4.780097 16 C 3.994133 3.910244 3.894176 4.166777 4.399191 17 H 4.767833 3.537808 3.255228 3.949416 4.101880 18 H 4.682984 4.959482 4.856848 5.249295 5.437767 19 C 3.257498 2.289165 3.336024 1.496107 2.249861 20 C 4.032202 1.496180 2.249923 2.289125 3.335984 21 O 3.271677 2.307068 3.315491 2.307046 3.315502 22 O 4.682119 2.440736 2.833367 3.443412 4.466836 23 O 3.289313 3.443394 4.466822 2.440601 2.833224 11 12 13 14 15 11 H 0.000000 12 H 4.999408 0.000000 13 C 2.211189 3.564850 0.000000 14 H 2.530747 4.188941 1.086271 0.000000 15 H 2.508919 4.240313 1.085351 1.735128 0.000000 16 C 3.564727 2.211470 1.564666 2.182797 2.178339 17 H 4.243498 2.508039 2.181161 2.290183 2.843444 18 H 4.185180 2.532649 2.179995 2.894491 2.282930 19 C 3.815661 5.070226 4.360461 4.173372 5.351532 20 C 5.094896 3.780359 4.750364 4.745160 5.824219 21 O 4.549258 4.521365 4.834523 4.870473 5.863752 22 O 6.014722 3.673835 5.495543 5.613273 6.536822 23 O 3.710640 5.994442 4.818213 4.634912 5.687038 16 17 18 19 20 16 C 0.000000 17 H 1.085889 0.000000 18 H 1.085986 1.735524 0.000000 19 C 4.779498 4.862547 5.839107 0.000000 20 C 4.388376 4.278539 5.382724 2.281825 0.000000 21 O 4.859280 4.977879 5.873056 1.390844 1.390713 22 O 4.841204 4.721464 5.716930 3.412044 1.186495 23 O 5.521042 5.725590 6.538017 1.186446 3.412016 21 22 23 21 O 0.000000 22 O 2.270640 0.000000 23 O 2.270788 4.485111 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313478 0.6774911 0.5577039 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.5067087233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000310 -0.000009 0.000102 Rot= 1.000000 0.000045 0.000023 -0.000019 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.647319143 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-02 3.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-08 1.91D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.51D-11 1.02D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.49D-13 6.86D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 466 with 72 vectors. 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 -0.000005018 0.000013707 -0.000106959 2 6 0.000130608 -0.000019542 -0.000066218 3 6 0.000329609 0.000000441 0.000142030 4 6 0.000238741 -0.000015663 0.000103413 5 1 -0.000000305 0.000016566 -0.000048100 6 1 0.000032196 -0.000003393 0.000014969 7 6 -0.000348822 0.000008485 -0.000154925 8 1 -0.000042033 0.000006211 -0.000010567 9 6 -0.000363609 0.000019505 -0.000153717 10 1 -0.000045674 -0.000003641 -0.000009717 11 1 0.000038562 -0.000012916 0.000025508 12 1 -0.000001833 0.000008755 -0.000014754 13 6 0.000095709 -0.000006839 -0.000175747 14 1 -0.000014987 -0.000086696 0.000111113 15 1 -0.000116526 -0.000027971 -0.000084870 16 6 0.000618564 -0.000058067 0.000306148 17 1 0.000152091 0.000044900 0.000211123 18 1 -0.000143845 0.000101816 0.000057165 19 6 -0.000158658 0.000010234 -0.000048620 20 6 -0.000141542 -0.000000947 -0.000057366 21 8 -0.000053099 -0.000000883 -0.000010062 22 8 -0.000082392 0.000011724 -0.000026563 23 8 -0.000117736 -0.000005785 -0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618564 RMS 0.000136398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000149 at pt 7 Maximum DWI gradient std dev = 0.182893512 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27284 NET REACTION COORDINATE UP TO THIS POINT = 11.57265 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053993 -0.735864 1.466499 2 6 0 1.810768 -1.426085 0.633729 3 6 0 1.833085 1.425062 0.650754 4 6 0 1.077833 0.736460 1.486263 5 1 0 0.390815 -1.235367 2.145313 6 1 0 0.449063 1.238017 2.195575 7 6 0 -0.943671 -0.656288 -1.600656 8 1 0 -0.554246 -1.327374 -2.329611 9 6 0 -0.945539 0.659213 -1.600496 10 1 0 -0.558094 1.331419 -2.329488 11 1 0 1.829604 2.499091 0.672239 12 1 0 1.778263 -2.499873 0.630851 13 6 0 2.737728 0.779751 -0.381362 14 1 0 2.414903 1.103543 -1.367145 15 1 0 3.740941 1.172500 -0.249449 16 6 0 2.786359 -0.783188 -0.333250 17 1 0 2.604960 -1.180311 -1.327590 18 1 0 3.787242 -1.104112 -0.058456 19 6 0 -1.610369 1.141383 -0.349942 20 6 0 -1.608674 -1.140412 -0.350817 21 8 0 -1.976285 -0.000187 0.355347 22 8 0 -1.833427 -2.242386 0.027229 23 8 0 -1.836201 2.242705 0.029111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320083 0.000000 3 C 2.437627 2.851285 0.000000 4 C 1.472650 2.437337 1.320096 0.000000 5 H 1.072426 2.082673 3.375163 2.189621 0.000000 6 H 2.189451 3.375062 2.082540 1.072396 2.474580 7 C 3.661207 3.629325 4.136573 3.944021 4.018516 8 H 4.164946 3.792680 4.707210 4.635083 4.574555 9 C 3.918013 4.115513 3.657239 3.691623 4.405264 10 H 4.613242 4.689988 3.822086 4.194066 5.245251 11 H 3.420139 3.925410 1.074249 2.081985 4.264532 12 H 2.081971 1.074284 3.925368 3.419968 2.411966 13 C 2.923464 2.599111 1.516597 2.499029 3.994094 14 H 3.642119 3.281386 2.124571 3.172451 4.680255 15 H 3.715645 3.355326 2.124633 3.208578 4.770330 16 C 2.498485 1.516622 2.598724 2.922161 3.476546 17 H 3.226448 2.130239 3.361191 3.731475 4.119044 18 H 3.151467 2.118781 3.273902 3.621431 4.050869 19 C 3.731265 4.389040 3.597115 3.280555 3.984968 20 C 3.249014 3.569807 4.408004 3.756971 3.199630 21 O 3.310358 4.056163 4.077978 3.339051 3.214468 22 O 3.560661 3.783431 5.223243 4.413359 3.232278 23 O 4.392172 5.208259 3.810333 3.589381 4.640570 6 7 8 9 10 6 H 0.000000 7 C 4.465364 0.000000 8 H 5.297657 1.064605 0.000000 9 C 4.085349 1.315502 2.152033 0.000000 10 H 4.636732 2.151940 2.658795 1.064614 0.000000 11 H 2.411794 4.776351 5.416242 4.031363 4.009355 12 H 4.264616 3.973330 3.947112 4.730521 5.375962 13 C 3.476866 4.135407 4.367235 3.881658 3.868071 14 H 4.071312 3.798889 3.956203 3.397713 3.133168 15 H 4.101084 5.207285 5.387492 4.904272 4.778443 16 C 3.992891 3.941516 3.929534 4.196843 4.431918 17 H 4.786324 3.597492 3.317568 4.008038 4.161430 18 H 4.659363 4.996045 4.904743 5.280759 5.474608 19 C 3.275707 2.289191 3.336052 1.496119 2.249888 20 C 4.046642 1.496230 2.249978 2.289125 3.335986 21 O 3.286625 2.307100 3.315512 2.307069 3.315536 22 O 4.693047 2.440775 2.833416 3.443415 4.466841 23 O 3.305359 3.443386 4.466815 2.440562 2.833193 11 12 13 14 15 11 H 0.000000 12 H 4.999399 0.000000 13 C 2.211536 3.563858 0.000000 14 H 2.539530 4.169162 1.086658 0.000000 15 H 2.502511 4.255979 1.085398 1.735620 0.000000 16 C 3.563670 2.211958 1.564436 2.183271 2.177835 17 H 4.258931 2.502032 2.180555 2.292090 2.826405 18 H 4.165253 2.541513 2.180525 2.910279 2.285079 19 C 3.836879 5.069864 4.363222 4.151981 5.352344 20 C 5.110223 3.779305 4.751754 4.717778 5.829084 21 O 4.564165 4.518956 4.834559 4.844351 5.867508 22 O 6.026229 3.670826 5.495063 5.584607 6.543056 23 O 3.730613 5.993203 4.819703 4.617261 5.685722 16 17 18 19 20 16 C 0.000000 17 H 1.085967 0.000000 18 H 1.086402 1.736173 0.000000 19 C 4.799528 4.910708 5.853325 0.000000 20 C 4.409562 4.325551 5.403953 2.281795 0.000000 21 O 4.875453 5.021233 5.882867 1.390866 1.390653 22 O 4.858151 4.760548 5.735410 3.412023 1.186499 23 O 5.536731 5.769019 6.544613 1.186419 3.411977 21 22 23 21 O 0.000000 22 O 2.270578 0.000000 23 O 2.270819 4.485092 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1314078 0.6743713 0.5556260 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.8892988673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000217 -0.000012 0.000088 Rot= 1.000000 0.000063 0.000022 -0.000026 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.647433121 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-08 1.94D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.49D-11 1.04D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.55D-13 6.94D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.000102352 0.000031835 -0.000178048 2 6 0.000084008 -0.000036814 -0.000170089 3 6 0.000411817 0.000008930 0.000154724 4 6 0.000295706 -0.000037496 0.000169091 5 1 -0.000008229 0.000026506 -0.000072385 6 1 0.000053985 -0.000011600 0.000021599 7 6 -0.000317292 0.000020162 -0.000143911 8 1 -0.000035822 0.000004957 -0.000012907 9 6 -0.000342536 0.000025063 -0.000141799 10 1 -0.000041374 -0.000000450 -0.000011944 11 1 0.000052250 -0.000023864 0.000035697 12 1 -0.000015538 0.000019377 -0.000029372 13 6 -0.000013795 -0.000002675 -0.000412995 14 1 -0.000019802 -0.000164868 0.000237431 15 1 -0.000267221 -0.000074645 -0.000153306 16 6 0.000839712 -0.000083875 0.000387462 17 1 0.000226239 0.000094003 0.000368733 18 1 -0.000284781 0.000181752 0.000063586 19 6 -0.000152388 0.000010302 -0.000040243 20 6 -0.000126082 0.000005561 -0.000054244 21 8 -0.000052388 -0.000001766 -0.000000014 22 8 -0.000063870 0.000009608 -0.000027011 23 8 -0.000120245 -0.000000004 0.000009945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839712 RMS 0.000181300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000471 at pt 11 Maximum DWI gradient std dev = 0.241633068 at pt 57 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27393 NET REACTION COORDINATE UP TO THIS POINT = 11.84658 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051257 -0.735840 1.461224 2 6 0 1.810335 -1.426224 0.630562 3 6 0 1.842078 1.424713 0.655619 4 6 0 1.085519 0.736232 1.490175 5 1 0 0.379235 -1.234734 2.131753 6 1 0 0.463169 1.237694 2.205222 7 6 0 -0.950342 -0.655697 -1.603806 8 1 0 -0.562834 -1.326564 -2.333979 9 6 0 -0.952937 0.659804 -1.603579 10 1 0 -0.568203 1.332223 -2.333813 11 1 0 1.845304 2.498592 0.682633 12 1 0 1.771846 -2.499775 0.621848 13 6 0 2.732143 0.778138 -0.388468 14 1 0 2.380580 1.083874 -1.370529 15 1 0 3.733211 1.184993 -0.286892 16 6 0 2.802452 -0.782600 -0.319078 17 1 0 2.654884 -1.193977 -1.313157 18 1 0 3.799809 -1.085554 -0.011672 19 6 0 -1.613684 1.141587 -0.350716 20 6 0 -1.611330 -1.140185 -0.351936 21 8 0 -1.977179 -0.000239 0.355479 22 8 0 -1.834346 -2.242290 0.026791 23 8 0 -1.838227 2.242786 0.029381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320162 0.000000 3 C 2.437701 2.851224 0.000000 4 C 1.472756 2.437316 1.320178 0.000000 5 H 1.072435 2.082856 3.375135 2.189787 0.000000 6 H 2.189570 3.375036 2.082699 1.072415 2.474942 7 C 3.661588 3.634206 4.150990 3.956629 4.007176 8 H 4.166271 3.798733 4.721316 4.647188 4.564942 9 C 3.918882 4.120507 3.674394 3.705734 4.395073 10 H 4.615392 4.696168 3.841187 4.208669 5.237193 11 H 3.420272 3.925317 1.074223 2.082140 4.264625 12 H 2.082131 1.074276 3.925262 3.420056 2.412366 13 C 2.922135 2.597569 1.516704 2.498485 3.992411 14 H 3.619018 3.260390 2.124014 3.159378 4.652667 15 H 3.733415 3.370108 2.126541 3.220190 4.791041 16 C 2.497668 1.516695 2.597033 2.920292 3.476058 17 H 3.237082 2.131958 3.375540 3.747971 4.128880 18 H 3.137876 2.118143 3.252604 3.597474 4.039413 19 C 3.729581 4.390953 3.610424 3.292247 3.972566 20 C 3.246601 3.571403 4.418133 3.766605 3.184337 21 O 3.306843 4.056399 4.087456 3.348141 3.198721 22 O 3.557203 3.783412 5.230528 4.420260 3.216516 23 O 4.389932 5.209132 3.821788 3.598877 4.629282 6 7 8 9 10 6 H 0.000000 7 C 4.482369 0.000000 8 H 5.313421 1.064602 0.000000 9 C 4.104421 1.315503 2.152051 0.000000 10 H 4.655696 2.151921 2.658792 1.064617 0.000000 11 H 2.412143 4.795099 5.434234 4.054388 4.035391 12 H 4.264784 3.970449 3.945132 4.728626 5.375497 13 C 3.476587 4.134444 4.367112 3.882051 3.870874 14 H 4.060310 3.765046 3.924555 3.368455 3.112060 15 H 4.111761 5.201737 5.380937 4.895863 4.765892 16 C 3.990729 3.968639 3.959909 4.222963 4.460151 17 H 4.805791 3.656758 3.378368 4.066599 4.220393 18 H 4.630903 5.028280 4.948116 5.307451 5.506135 19 C 3.294749 2.289211 3.336074 1.496117 2.249899 20 C 4.061639 1.496266 2.250017 2.289115 3.335978 21 O 3.302927 2.307123 3.315523 2.307083 3.315563 22 O 4.704723 2.440816 2.833467 3.443419 4.466846 23 O 3.322787 3.443376 4.466806 2.440518 2.833156 11 12 13 14 15 11 H 0.000000 12 H 4.999276 0.000000 13 C 2.212171 3.561969 0.000000 14 H 2.550181 4.145198 1.086976 0.000000 15 H 2.495939 4.272034 1.085350 1.736118 0.000000 16 C 3.561710 2.212732 1.563861 2.183403 2.176871 17 H 4.274771 2.495818 2.179509 2.295025 2.806333 18 H 4.141045 2.552255 2.180650 2.926965 2.288136 19 C 3.856665 5.066282 4.361162 4.122802 5.347451 20 C 5.124387 3.773940 4.748375 4.681807 5.828791 21 O 4.578489 4.513737 4.830843 4.810870 5.867364 22 O 6.037045 3.664016 5.490742 5.548105 6.545407 23 O 3.749743 5.989618 4.817476 4.593600 5.679778 16 17 18 19 20 16 C 0.000000 17 H 1.085910 0.000000 18 H 1.086739 1.736799 0.000000 19 C 4.817235 4.960023 5.863533 0.000000 20 C 4.428365 4.373491 5.422102 2.281774 0.000000 21 O 4.889989 5.066100 5.889508 1.390901 1.390596 22 O 4.873419 4.800793 5.751802 3.412012 1.186510 23 O 5.550701 5.813931 6.547288 1.186394 3.411946 21 22 23 21 O 0.000000 22 O 2.270513 0.000000 23 O 2.270860 4.485078 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1317017 0.6722107 0.5541875 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.4940796957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000134 -0.000014 0.000085 Rot= 1.000000 0.000071 0.000021 -0.000029 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.647586158 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-08 1.97D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.46D-11 1.06D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.61D-13 6.98D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 466 with 72 vectors. 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 -0.000190202 0.000043679 -0.000259377 2 6 0.000034087 -0.000045453 -0.000257489 3 6 0.000498092 0.000010182 0.000178185 4 6 0.000371693 -0.000053984 0.000234594 5 1 -0.000021788 0.000031892 -0.000092457 6 1 0.000077265 -0.000018772 0.000029564 7 6 -0.000304198 0.000031344 -0.000141591 8 1 -0.000032868 0.000004935 -0.000014483 9 6 -0.000340998 0.000033018 -0.000138184 10 1 -0.000040304 0.000001882 -0.000013504 11 1 0.000068370 -0.000030741 0.000045976 12 1 -0.000029097 0.000026477 -0.000044537 13 6 -0.000159218 -0.000020422 -0.000613977 14 1 -0.000036658 -0.000222550 0.000315997 15 1 -0.000366750 -0.000099395 -0.000209409 16 6 0.001038502 -0.000078169 0.000528329 17 1 0.000283280 0.000115878 0.000459660 18 1 -0.000357294 0.000235957 0.000084232 19 6 -0.000152825 0.000012270 -0.000034922 20 6 -0.000116778 0.000010978 -0.000054866 21 8 -0.000051063 -0.000002764 0.000005905 22 8 -0.000045725 0.000009626 -0.000029900 23 8 -0.000125524 0.000004132 0.000022253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038502 RMS 0.000228318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000729 at pt 13 Maximum DWI gradient std dev = 0.215265933 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27514 NET REACTION COORDINATE UP TO THIS POINT = 12.12172 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047839 -0.735756 1.455566 2 6 0 1.809005 -1.426322 0.626766 3 6 0 1.850418 1.424279 0.660089 4 6 0 1.093011 0.735911 1.494176 5 1 0 0.366880 -1.233871 2.117610 6 1 0 0.477819 1.237127 2.215582 7 6 0 -0.955459 -0.655065 -1.606262 8 1 0 -0.569342 -1.325700 -2.337383 9 6 0 -0.958805 0.660434 -1.605955 10 1 0 -0.576285 1.333079 -2.337148 11 1 0 1.860738 2.497913 0.692806 12 1 0 1.764278 -2.499539 0.611757 13 6 0 2.724618 0.775982 -0.396432 14 1 0 2.343308 1.062101 -1.373558 15 1 0 3.722542 1.196738 -0.326887 16 6 0 2.817502 -0.781529 -0.304789 17 1 0 2.705029 -1.207026 -1.297363 18 1 0 3.810126 -1.064887 0.035797 19 6 0 -1.616318 1.141811 -0.351246 20 6 0 -1.613278 -1.139942 -0.352842 21 8 0 -1.977838 -0.000288 0.355601 22 8 0 -1.834828 -2.242185 0.026389 23 8 0 -1.839879 2.242877 0.029738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320290 0.000000 3 C 2.437759 2.851096 0.000000 4 C 1.472866 2.437273 1.320309 0.000000 5 H 1.072439 2.083117 3.375057 2.189972 0.000000 6 H 2.189706 3.374959 2.082933 1.072429 2.475426 7 C 3.659850 3.636414 4.163288 3.967841 3.993847 8 H 4.165306 3.801689 4.733125 4.657736 4.553230 9 C 3.917764 4.123150 3.689194 3.718395 4.383009 10 H 4.615467 4.699860 3.857543 4.221635 5.227204 11 H 3.420412 3.925131 1.074182 2.082366 4.264726 12 H 2.082361 1.074253 3.925061 3.420146 2.412929 13 C 2.920074 2.595269 1.516823 2.497628 3.989842 14 H 3.593671 3.237132 2.123637 3.145400 4.622338 15 H 3.750428 3.384009 2.128555 3.231573 4.810810 16 C 2.496528 1.516779 2.594578 2.917665 3.475367 17 H 3.247613 2.133828 3.389063 3.763814 4.138805 18 H 3.123188 2.117632 3.228954 3.571058 4.027213 19 C 3.726602 4.391429 3.622271 3.303150 3.958811 20 C 3.242723 3.571227 4.427014 3.775487 3.167488 21 O 3.302356 4.055525 4.096053 3.356852 3.181840 22 O 3.552695 3.782010 5.236943 4.426702 3.199597 23 O 4.386816 5.209013 3.832197 3.607959 4.617008 6 7 8 9 10 6 H 0.000000 7 C 4.499018 0.000000 8 H 5.328613 1.064601 0.000000 9 C 4.123179 1.315503 2.152068 0.000000 10 H 4.674151 2.151903 2.658788 1.064621 0.000000 11 H 2.412652 4.812271 5.450445 4.075593 4.059131 12 H 4.264962 3.964676 3.939684 4.724283 5.372452 13 C 3.476115 4.129716 4.362859 3.878648 3.869458 14 H 4.048778 3.726214 3.887684 3.334561 3.086415 15 H 4.122379 5.191307 5.368898 4.882484 4.747595 16 C 3.987651 3.993127 3.987265 4.246503 4.485515 17 H 4.824430 3.714734 3.437621 4.123872 4.277886 18 H 4.599456 5.057184 4.987961 5.330552 5.533689 19 C 3.314076 2.289228 3.336092 1.496109 2.249902 20 C 4.076757 1.496293 2.250046 2.289100 3.335964 21 O 3.319785 2.307141 3.315530 2.307094 3.315587 22 O 4.716621 2.440858 2.833517 3.443422 4.466850 23 O 3.340833 3.443366 4.466796 2.440473 2.833117 11 12 13 14 15 11 H 0.000000 12 H 4.999039 0.000000 13 C 2.213092 3.559176 0.000000 14 H 2.562087 4.118499 1.087216 0.000000 15 H 2.489808 4.286993 1.085230 1.736645 0.000000 16 C 3.558839 2.213797 1.562967 2.183140 2.175575 17 H 4.289542 2.490049 2.178160 2.299040 2.784822 18 H 4.114039 2.564265 2.180354 2.943113 2.292195 19 C 3.875433 5.061149 4.356558 4.090246 5.339198 20 C 5.137719 3.766542 4.742363 4.641705 5.825094 21 O 4.592318 4.507250 4.825064 4.773988 5.864554 22 O 6.047301 3.655468 5.484219 5.507720 6.544873 23 O 3.768192 5.984914 4.813319 4.567551 5.671165 16 17 18 19 20 16 C 0.000000 17 H 1.085772 0.000000 18 H 1.087011 1.737457 0.000000 19 C 4.833235 5.008614 5.870742 0.000000 20 C 4.445513 4.420904 5.437829 2.281756 0.000000 21 O 4.903238 5.110553 5.893740 1.390942 1.390542 22 O 4.887471 4.840886 5.766423 3.412006 1.186524 23 O 5.563285 5.858260 6.547052 1.186370 3.411918 21 22 23 21 O 0.000000 22 O 2.270448 0.000000 23 O 2.270905 4.485066 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1321811 0.6705853 0.5531140 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.2321555824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000080 -0.000015 0.000091 Rot= 1.000000 0.000073 0.000021 -0.000030 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.647782278 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-08 1.99D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.45D-11 1.07D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.67D-13 7.03D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 466 with 72 vectors. 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 -0.000262709 0.000050901 -0.000342769 2 6 -0.000008233 -0.000047101 -0.000327468 3 6 0.000575044 0.000004296 0.000203768 4 6 0.000454156 -0.000065719 0.000290899 5 1 -0.000036088 0.000035164 -0.000110018 6 1 0.000098195 -0.000023792 0.000038978 7 6 -0.000304516 0.000041790 -0.000145151 8 1 -0.000032165 0.000005609 -0.000015648 9 6 -0.000352110 0.000042119 -0.000140064 10 1 -0.000041406 0.000003524 -0.000014525 11 1 0.000084364 -0.000034761 0.000054868 12 1 -0.000040483 0.000030409 -0.000059150 13 6 -0.000318579 -0.000061099 -0.000767744 14 1 -0.000059908 -0.000259972 0.000350311 15 1 -0.000418878 -0.000107244 -0.000250052 16 6 0.001201862 -0.000049676 0.000699087 17 1 0.000323399 0.000120833 0.000505163 18 1 -0.000383798 0.000269385 0.000110131 19 6 -0.000157533 0.000015382 -0.000031523 20 6 -0.000111699 0.000015490 -0.000057836 21 8 -0.000049172 -0.000003625 0.000008956 22 8 -0.000027869 0.000011032 -0.000034008 23 8 -0.000131875 0.000007055 0.000033795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201862 RMS 0.000269710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000887 at pt 11 Maximum DWI gradient std dev = 0.184653052 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27550 NET REACTION COORDINATE UP TO THIS POINT = 12.39722 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044137 -0.735607 1.449664 2 6 0 1.807368 -1.426374 0.622663 3 6 0 1.858390 1.423762 0.664197 4 6 0 1.100453 0.735505 1.498168 5 1 0 0.354194 -1.232777 2.103065 6 1 0 0.492876 1.236324 2.226289 7 6 0 -0.959804 -0.654398 -1.608388 8 1 0 -0.574822 -1.324788 -2.340329 9 6 0 -0.963914 0.661098 -1.607985 10 1 0 -0.583366 1.333983 -2.339992 11 1 0 1.876076 2.497055 0.702662 12 1 0 1.756321 -2.499161 0.601051 13 6 0 2.716066 0.773312 -0.404670 14 1 0 2.305065 1.038751 -1.375794 15 1 0 3.709859 1.207386 -0.367734 16 6 0 2.831814 -0.780004 -0.290384 17 1 0 2.754809 -1.219084 -1.280242 18 1 0 3.818546 -1.042659 0.083106 19 6 0 -1.618600 1.142051 -0.351649 20 6 0 -1.614849 -1.139685 -0.353652 21 8 0 -1.978360 -0.000336 0.355717 22 8 0 -1.835039 -2.242072 0.026003 23 8 0 -1.841322 2.242977 0.030156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320458 0.000000 3 C 2.437794 2.850895 0.000000 4 C 1.472989 2.437203 1.320482 0.000000 5 H 1.072442 2.083455 3.374928 2.190191 0.000000 6 H 2.189874 3.374828 2.083240 1.072441 2.476060 7 C 3.657055 3.637413 4.174399 3.978338 3.979446 8 H 4.163197 3.803218 4.743651 4.667484 4.540406 9 C 3.915644 4.124722 3.702683 3.730326 4.369904 10 H 4.614484 4.702393 3.872387 4.233780 5.216131 11 H 3.420562 3.924846 1.074128 2.082662 4.264845 12 H 2.082660 1.074219 3.924759 3.420240 2.413656 13 C 2.917317 2.592251 1.516961 2.496483 3.986423 14 H 3.566721 3.212222 2.123515 3.130927 4.590010 15 H 3.766196 3.396624 2.130643 3.242416 4.829051 16 C 2.495100 1.516884 2.591402 2.914326 3.474507 17 H 3.257688 2.135805 3.401330 3.778475 4.148482 18 H 3.107910 2.117356 3.203609 3.542922 4.014737 19 C 3.722969 4.391281 3.633286 3.313661 3.944280 20 C 3.238122 3.570287 4.435162 3.783971 3.149802 21 O 3.297398 4.054205 4.104128 3.365375 3.164324 22 O 3.547661 3.780013 5.242809 4.432871 3.182075 23 O 4.383246 5.208468 3.842003 3.616845 4.604140 6 7 8 9 10 6 H 0.000000 7 C 4.515513 0.000000 8 H 5.343526 1.064599 0.000000 9 C 4.141833 1.315502 2.152084 0.000000 10 H 4.692415 2.151885 2.658785 1.064625 0.000000 11 H 2.413322 4.828543 5.465636 4.095775 4.081585 12 H 4.265154 3.957537 3.932568 4.718766 5.368134 13 C 3.475471 4.123022 4.356460 3.873346 3.866015 14 H 4.037086 3.685135 3.848427 3.298902 3.059391 15 H 4.132647 5.177954 5.353646 4.866293 4.726268 16 C 3.983698 4.016127 4.013008 4.268536 4.509245 17 H 4.841604 3.771590 3.495911 4.179880 4.334124 18 H 4.565860 5.083751 5.025367 5.351121 5.558476 19 C 3.333614 2.289243 3.336108 1.496098 2.249901 20 C 4.091946 1.496312 2.250068 2.289080 3.335946 21 O 3.336971 2.307154 3.315532 2.307102 3.315608 22 O 4.728603 2.440898 2.833565 3.443424 4.466855 23 O 3.359291 3.443354 4.466785 2.440429 2.833077 11 12 13 14 15 11 H 0.000000 12 H 4.998684 0.000000 13 C 2.214285 3.555512 0.000000 14 H 2.575008 4.089726 1.087410 0.000000 15 H 2.484302 4.300390 1.085085 1.737259 0.000000 16 C 3.555094 2.215139 1.561810 2.182533 2.174090 17 H 4.302763 2.484922 2.176642 2.304174 2.762707 18 H 4.084925 2.577293 2.179711 2.958256 2.297340 19 C 3.893632 5.055310 4.350645 4.056439 5.328884 20 C 5.150557 3.758246 4.734869 4.599574 5.819060 21 O 4.605867 4.500239 4.818128 4.735563 5.859847 22 O 6.057192 3.646182 5.476366 5.465281 6.542147 23 O 3.786274 5.979701 4.808198 4.540857 5.660952 16 17 18 19 20 16 C 0.000000 17 H 1.085606 0.000000 18 H 1.087254 1.738212 0.000000 19 C 4.848117 5.056081 5.875758 0.000000 20 C 4.461635 4.467525 5.451784 2.281740 0.000000 21 O 4.915598 5.154085 5.896174 1.390986 1.390490 22 O 4.900741 4.880521 5.779695 3.412002 1.186541 23 O 5.574887 5.901477 6.544640 1.186347 3.411892 21 22 23 21 O 0.000000 22 O 2.270381 0.000000 23 O 2.270952 4.485055 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1328187 0.6692443 0.5522400 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.0496641962 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000044 -0.000015 0.000101 Rot= 1.000000 0.000074 0.000022 -0.000030 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.648017715 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-08 2.01D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.43D-11 1.09D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.72D-13 7.08D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.000317939 0.000056760 -0.000419659 2 6 -0.000033718 -0.000045085 -0.000380406 3 6 0.000638889 -0.000005612 0.000221123 4 6 0.000532554 -0.000075731 0.000334964 5 1 -0.000048024 0.000038252 -0.000125832 6 1 0.000116324 -0.000027896 0.000047650 7 6 -0.000314843 0.000051791 -0.000153344 8 1 -0.000032903 0.000006525 -0.000016952 9 6 -0.000371784 0.000051480 -0.000146094 10 1 -0.000043755 0.000004869 -0.000015532 11 1 0.000098811 -0.000037951 0.000061370 12 1 -0.000048558 0.000033181 -0.000072144 13 6 -0.000464065 -0.000115826 -0.000879365 14 1 -0.000079462 -0.000285853 0.000365325 15 1 -0.000447690 -0.000110087 -0.000277119 16 6 0.001330150 -0.000008759 0.000867041 17 1 0.000350162 0.000121503 0.000531746 18 1 -0.000393159 0.000291791 0.000131873 19 6 -0.000165088 0.000018849 -0.000029485 20 6 -0.000109817 0.000019554 -0.000062471 21 8 -0.000047173 -0.000004274 0.000010800 22 8 -0.000010274 0.000013028 -0.000038522 23 8 -0.000138639 0.000009490 0.000045033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330150 RMS 0.000305017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000791 at pt 15 Maximum DWI gradient std dev = 0.160078639 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 12.67281 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040338 -0.735393 1.443565 2 6 0 1.805741 -1.426379 0.618432 3 6 0 1.866155 1.423155 0.667963 4 6 0 1.107942 0.735017 1.502110 5 1 0 0.341343 -1.231445 2.088138 6 1 0 0.508326 1.235288 2.237190 7 6 0 -0.963814 -0.653689 -1.610387 8 1 0 -0.579858 -1.323818 -2.343104 9 6 0 -0.968699 0.661803 -1.609866 10 1 0 -0.590030 1.334944 -2.342618 11 1 0 1.891452 2.496012 0.712170 12 1 0 1.748359 -2.498641 0.589953 13 6 0 2.706957 0.770146 -0.412912 14 1 0 2.266811 1.014062 -1.377065 15 1 0 3.695659 1.216838 -0.408632 16 6 0 2.845618 -0.778056 -0.275807 17 1 0 2.804062 -1.230061 -1.261776 18 1 0 3.825336 -1.019143 0.129957 19 6 0 -1.620719 1.142307 -0.351987 20 6 0 -1.616224 -1.139412 -0.354433 21 8 0 -1.978799 -0.000383 0.355829 22 8 0 -1.835061 -2.241951 0.025618 23 8 0 -1.842657 2.243085 0.030628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320661 0.000000 3 C 2.437799 2.850605 0.000000 4 C 1.473127 2.437097 1.320690 0.000000 5 H 1.072444 2.083865 3.374737 2.190451 0.000000 6 H 2.190082 3.374630 2.083618 1.072452 2.476867 7 C 3.653754 3.638010 4.184840 3.988523 3.964381 8 H 4.160545 3.804247 4.753458 4.676873 4.526924 9 C 3.913033 4.125935 3.715450 3.741951 4.356126 10 H 4.612979 4.704513 3.886416 4.245581 5.204364 11 H 3.420718 3.924447 1.074065 2.083025 4.264980 12 H 2.083025 1.074174 3.924340 3.420338 2.414547 13 C 2.913893 2.588549 1.517122 2.495073 3.982179 14 H 3.538472 3.185962 2.123682 3.116167 4.556025 15 H 3.780551 3.407822 2.132770 3.252594 4.845553 16 C 2.493410 1.517014 2.587543 2.910309 3.473498 17 H 3.267153 2.137842 3.412201 3.791757 4.157753 18 H 3.092296 2.117360 3.176895 3.513418 4.002218 19 C 3.719004 4.390955 3.643825 3.324027 3.929197 20 C 3.233164 3.569126 4.442861 3.792271 3.131563 21 O 3.292203 4.052798 4.111881 3.373833 3.146342 22 O 3.542345 3.777833 5.248296 4.438877 3.164149 23 O 4.379427 5.207810 3.851464 3.625682 4.590813 6 7 8 9 10 6 H 0.000000 7 C 4.532028 0.000000 8 H 5.358382 1.064598 0.000000 9 C 4.160569 1.315501 2.152098 0.000000 10 H 4.710728 2.151868 2.658781 1.064629 0.000000 11 H 2.414155 4.844319 5.480253 4.115415 4.103360 12 H 4.265360 3.949839 3.924745 4.712751 5.363246 13 C 3.474675 4.115314 4.348963 3.867155 3.861720 14 H 4.025425 3.643181 3.808206 3.262945 3.032622 15 H 4.142439 5.162729 5.336399 4.848430 4.703337 16 C 3.978899 4.038358 4.038001 4.289747 4.532124 17 H 4.857068 3.827613 3.553727 4.234861 4.389456 18 H 4.530501 5.108650 5.061086 5.369855 5.581291 19 C 3.353403 2.289257 3.336123 1.496087 2.249898 20 C 4.107240 1.496324 2.250083 2.289056 3.335924 21 O 3.354429 2.307165 3.315532 2.307108 3.315629 22 O 4.740643 2.440934 2.833610 3.443425 4.466858 23 O 3.378120 3.443341 4.466773 2.440384 2.833036 11 12 13 14 15 11 H 0.000000 12 H 4.998197 0.000000 13 C 2.215732 3.551002 0.000000 14 H 2.588817 4.059192 1.087573 0.000000 15 H 2.479445 4.312068 1.084935 1.737984 0.000000 16 C 3.550500 2.216739 1.560434 2.181622 2.172513 17 H 4.314271 2.480465 2.175047 2.310415 2.740458 18 H 4.054034 2.591205 2.178769 2.972212 2.303585 19 C 3.911558 5.049202 4.344075 4.022452 5.317202 20 C 5.163113 3.749639 4.726492 4.556445 5.811278 21 O 4.619286 4.493085 4.810508 4.696512 5.853674 22 O 6.066839 3.636655 5.467628 5.421669 6.537634 23 O 3.804214 5.974296 4.802631 4.514402 5.649697 16 17 18 19 20 16 C 0.000000 17 H 1.085435 0.000000 18 H 1.087481 1.739083 0.000000 19 C 4.862280 5.102405 5.879086 0.000000 20 C 4.477141 4.513360 5.464401 2.281725 0.000000 21 O 4.927346 5.196587 5.897192 1.391030 1.390438 22 O 4.913512 4.919631 5.791911 3.411998 1.186558 23 O 5.585796 5.943488 6.540500 1.186323 3.411866 21 22 23 21 O 0.000000 22 O 2.270314 0.000000 23 O 2.270999 4.485045 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335999 0.6680488 0.5514731 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.9167660959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000018 -0.000016 0.000114 Rot= 1.000000 0.000074 0.000024 -0.000029 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.648285005 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-08 2.03D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.41D-11 1.11D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-13 7.12D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 467 with 72 vectors. 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 -0.000354221 0.000062294 -0.000483449 2 6 -0.000038667 -0.000041099 -0.000413516 3 6 0.000685666 -0.000017725 0.000225394 4 6 0.000599175 -0.000084903 0.000364758 5 1 -0.000056316 0.000041560 -0.000139304 6 1 0.000131162 -0.000031645 0.000054068 7 6 -0.000333102 0.000061409 -0.000165312 8 1 -0.000034718 0.000007517 -0.000018553 9 6 -0.000397525 0.000060760 -0.000155286 10 1 -0.000046885 0.000006066 -0.000016674 11 1 0.000110646 -0.000040975 0.000064876 12 1 -0.000052764 0.000035570 -0.000082497 13 6 -0.000578013 -0.000176466 -0.000949573 14 1 -0.000090151 -0.000303385 0.000372735 15 1 -0.000463597 -0.000112855 -0.000291058 16 6 0.001421187 0.000036733 0.001011793 17 1 0.000364090 0.000122824 0.000549173 18 1 -0.000397175 0.000306315 0.000144473 19 6 -0.000174593 0.000022393 -0.000028486 20 6 -0.000110517 0.000023338 -0.000068405 21 8 -0.000045162 -0.000004685 0.000012026 22 8 0.000006997 0.000015286 -0.000043229 23 8 -0.000145519 0.000011674 0.000056047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421187 RMS 0.000332474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000697 at pt 11 Maximum DWI gradient std dev = 0.138226474 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 12.94843 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036551 -0.735111 1.437296 2 6 0 1.804326 -1.426339 0.614201 3 6 0 1.873806 1.422449 0.671393 4 6 0 1.115539 0.734447 1.505981 5 1 0 0.328412 -1.229869 2.072822 6 1 0 0.524170 1.234021 2.248195 7 6 0 -0.967768 -0.652926 -1.612390 8 1 0 -0.584825 -1.322774 -2.345892 9 6 0 -0.973442 0.662562 -1.611724 10 1 0 -0.596653 1.335978 -2.345197 11 1 0 1.906949 2.494769 0.721301 12 1 0 1.740641 -2.497979 0.578612 13 6 0 2.697579 0.766493 -0.421005 14 1 0 2.229109 0.988179 -1.377301 15 1 0 3.680269 1.225072 -0.449118 16 6 0 2.859077 -0.775720 -0.261007 17 1 0 2.852730 -1.239960 -1.241946 18 1 0 3.830696 -0.994523 0.176215 19 6 0 -1.622793 1.142585 -0.352293 20 6 0 -1.617514 -1.139117 -0.355229 21 8 0 -1.979187 -0.000429 0.355940 22 8 0 -1.834933 -2.241818 0.025221 23 8 0 -1.843950 2.243202 0.031157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320894 0.000000 3 C 2.437759 2.850209 0.000000 4 C 1.473282 2.436944 1.320929 0.000000 5 H 1.072445 2.084346 3.374468 2.190757 0.000000 6 H 2.190336 3.374352 2.084065 1.072461 2.477867 7 C 3.650292 3.638733 4.194925 3.998651 3.948890 8 H 4.157730 3.805380 4.762891 4.686185 4.513056 9 C 3.910254 4.127256 3.727852 3.753545 4.341889 10 H 4.611293 4.706712 3.900060 4.257349 5.192130 11 H 3.420873 3.923914 1.073993 2.083456 4.265128 12 H 2.083455 1.074120 3.923786 3.420431 2.415607 13 C 2.909830 2.584196 1.517304 2.493421 3.977133 14 H 3.509114 3.158547 2.124141 3.101247 4.520590 15 H 3.793431 3.417571 2.134902 3.262048 4.860232 16 C 2.491482 1.517167 2.583036 2.905645 3.472358 17 H 3.275930 2.139900 3.421634 3.803580 4.166530 18 H 3.076502 2.117658 3.149027 3.482771 3.989799 19 C 3.714900 4.390743 3.654103 3.334400 3.913684 20 C 3.228069 3.568092 4.450269 3.800517 3.112924 21 O 3.286908 4.051529 4.119423 3.382302 3.127974 22 O 3.536883 3.775726 5.253488 4.444783 3.145914 23 O 4.375484 5.207244 3.860732 3.634560 4.577092 6 7 8 9 10 6 H 0.000000 7 C 4.548689 0.000000 8 H 5.373333 1.064597 0.000000 9 C 4.179520 1.315500 2.152112 0.000000 10 H 4.729259 2.151853 2.658779 1.064633 0.000000 11 H 2.415154 4.859846 5.494566 4.134809 4.124832 12 H 4.265575 3.942105 3.916839 4.706680 5.358249 13 C 3.473746 4.107179 4.341015 3.860701 3.857304 14 H 4.013910 3.601183 3.767878 3.227587 3.007112 15 H 4.151690 5.146292 5.317922 4.829606 4.679688 16 C 3.973278 4.060302 4.062816 4.310602 4.554689 17 H 4.870714 3.883045 3.611418 4.289046 4.444194 18 H 4.493620 5.132354 5.095645 5.387244 5.602694 19 C 3.373478 2.289271 3.336137 1.496076 2.249896 20 C 4.122670 1.496331 2.250093 2.289029 3.335900 21 O 3.372134 2.307172 3.315530 2.307115 3.315648 22 O 4.752729 2.440968 2.833653 3.443425 4.466861 23 O 3.397307 3.443328 4.466761 2.440342 2.832996 11 12 13 14 15 11 H 0.000000 12 H 4.997555 0.000000 13 C 2.217407 3.545666 0.000000 14 H 2.603407 4.027095 1.087709 0.000000 15 H 2.475212 4.321978 1.084787 1.738823 0.000000 16 C 3.545078 2.218566 1.558879 2.180438 2.170924 17 H 4.324008 2.476648 2.173447 2.317720 2.718415 18 H 4.021577 2.605885 2.177568 2.984895 2.310903 19 C 3.929388 5.043112 4.337255 3.988939 5.304587 20 C 5.175509 3.741093 4.717596 4.512929 5.802130 21 O 4.632662 4.486029 4.802494 4.657384 5.846315 22 O 6.076304 3.627201 5.458271 5.377396 6.531598 23 O 3.822150 5.968903 4.796937 4.488725 5.637752 16 17 18 19 20 16 C 0.000000 17 H 1.085265 0.000000 18 H 1.087696 1.740069 0.000000 19 C 4.876001 5.147651 5.881080 0.000000 20 C 4.492305 4.558456 5.475978 2.281710 0.000000 21 O 4.938673 5.238043 5.897055 1.391075 1.390388 22 O 4.925962 4.958187 5.803266 3.411994 1.186577 23 O 5.596223 5.984314 6.534946 1.186298 3.411840 21 22 23 21 O 0.000000 22 O 2.270245 0.000000 23 O 2.271047 4.485034 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1345148 0.6669122 0.5507551 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.8146869698 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.25D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 -0.000017 0.000126 Rot= 1.000000 0.000074 0.000025 -0.000028 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.648574437 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 2.03D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.38D-11 1.13D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.83D-13 7.15D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 466 with 72 vectors. 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 -0.000370127 0.000067315 -0.000528678 2 6 -0.000022695 -0.000036154 -0.000423424 3 6 0.000711632 -0.000030847 0.000215365 4 6 0.000647895 -0.000092900 0.000378814 5 1 -0.000060310 0.000044930 -0.000149478 6 1 0.000141910 -0.000035042 0.000057375 7 6 -0.000357746 0.000070585 -0.000180335 8 1 -0.000037413 0.000008526 -0.000020459 9 6 -0.000427433 0.000069806 -0.000166800 10 1 -0.000050514 0.000007155 -0.000017944 11 1 0.000118949 -0.000043864 0.000065076 12 1 -0.000052836 0.000037655 -0.000089297 13 6 -0.000649719 -0.000235798 -0.000978244 14 1 -0.000089667 -0.000312658 0.000376442 15 1 -0.000469661 -0.000116885 -0.000291648 16 6 0.001472755 0.000080085 0.001120569 17 1 0.000364571 0.000125994 0.000559494 18 1 -0.000399136 0.000312822 0.000145498 19 6 -0.000185374 0.000025905 -0.000028300 20 6 -0.000113360 0.000026851 -0.000075370 21 8 -0.000043093 -0.000004834 0.000012795 22 8 0.000023729 0.000017685 -0.000048183 23 8 -0.000152359 0.000013670 0.000066731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472755 RMS 0.000350146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 23 Maximum DWI gradient std dev = 0.128339764 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 13.22405 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032859 -0.734763 1.430884 2 6 0 1.803282 -1.426259 0.610083 3 6 0 1.881398 1.421631 0.674483 4 6 0 1.123279 0.733796 1.509758 5 1 0 0.315476 -1.228043 2.057121 6 1 0 0.540393 1.232527 2.259225 7 6 0 -0.971882 -0.652092 -1.614503 8 1 0 -0.590017 -1.321631 -2.348847 9 6 0 -0.978361 0.663391 -1.613652 10 1 0 -0.603533 1.337111 -2.347858 11 1 0 1.922612 2.493316 0.730009 12 1 0 1.733372 -2.497181 0.567169 13 6 0 2.688153 0.762359 -0.428847 14 1 0 2.192371 0.961216 -1.376478 15 1 0 3.663956 1.232101 -0.488863 16 6 0 2.872323 -0.773038 -0.245938 17 1 0 2.900774 -1.248832 -1.220746 18 1 0 3.834800 -0.968964 0.221789 19 6 0 -1.624917 1.142890 -0.352592 20 6 0 -1.618799 -1.138793 -0.356079 21 8 0 -1.979542 -0.000473 0.356053 22 8 0 -1.834673 -2.241672 0.024796 23 8 0 -1.845253 2.243332 0.031755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321148 0.000000 3 C 2.437661 2.849689 0.000000 4 C 1.473452 2.436731 1.321191 0.000000 5 H 1.072444 2.084892 3.374103 2.191110 0.000000 6 H 2.190640 3.373975 2.084577 1.072470 2.479080 7 C 3.646944 3.640007 4.204877 4.008914 3.933171 8 H 4.155058 3.807110 4.772201 4.695636 4.499026 9 C 3.907561 4.129064 3.740148 3.765307 4.327368 10 H 4.609700 4.709394 3.913639 4.269318 5.179618 11 H 3.421020 3.923225 1.073914 2.083951 4.265281 12 H 2.083949 1.074059 3.923075 3.420511 2.416837 13 C 2.905162 2.579229 1.517507 2.491552 3.971314 14 H 3.478806 3.130153 2.124883 3.086266 4.483882 15 H 3.804820 3.425882 2.137009 3.270754 4.873055 16 C 2.489342 1.517340 2.577921 2.900374 3.471106 17 H 3.283979 2.141939 3.429634 3.813916 4.174759 18 H 3.060659 2.118244 3.120201 3.451173 3.977588 19 C 3.710813 4.390879 3.664263 3.344890 3.897841 20 C 3.223005 3.567456 4.457489 3.808796 3.094014 21 O 3.281616 4.050575 4.126819 3.390824 3.109288 22 O 3.531373 3.773881 5.258428 4.450618 3.127448 23 O 4.371514 5.206935 3.869912 3.643539 4.563036 6 7 8 9 10 6 H 0.000000 7 C 4.565582 0.000000 8 H 5.388496 1.064597 0.000000 9 C 4.198775 1.315499 2.152124 0.000000 10 H 4.748129 2.151841 2.658777 1.064638 0.000000 11 H 2.416323 4.875287 5.508763 4.154156 4.146261 12 H 4.265792 3.934774 3.909374 4.700925 5.353533 13 C 3.472702 4.099062 4.333106 3.854462 3.853329 14 H 4.002622 3.559764 3.728079 3.193508 2.983615 15 H 4.160365 5.129156 5.298808 4.810373 4.656002 16 C 3.966867 4.082342 4.087906 4.331482 4.577377 17 H 4.882494 3.938097 3.669268 4.342656 4.498628 18 H 4.455426 5.155247 5.129478 5.403698 5.623155 19 C 3.393846 2.289286 3.336153 1.496070 2.249896 20 C 4.138247 1.496332 2.250099 2.289000 3.335873 21 O 3.390049 2.307179 3.315527 2.307123 3.315670 22 O 4.764837 2.440999 2.833695 3.443425 4.466865 23 O 3.416820 3.443315 4.466749 2.440303 2.832960 11 12 13 14 15 11 H 0.000000 12 H 4.996738 0.000000 13 C 2.219281 3.539528 0.000000 14 H 2.618661 3.993615 1.087818 0.000000 15 H 2.471557 4.330116 1.084643 1.739770 0.000000 16 C 3.538855 2.220591 1.557183 2.179012 2.169395 17 H 4.331965 2.473427 2.171913 2.326027 2.696874 18 H 3.987748 2.621209 2.176145 2.996269 2.319246 19 C 3.947231 5.037279 4.330495 3.956392 5.291380 20 C 5.187812 3.732915 4.708450 4.469482 5.791914 21 O 4.646034 4.479269 4.794304 4.618590 5.837995 22 O 6.085608 3.618066 5.448481 5.332837 6.524252 23 O 3.840163 5.963698 4.791367 4.464230 5.625390 16 17 18 19 20 16 C 0.000000 17 H 1.085099 0.000000 18 H 1.087896 1.741161 0.000000 19 C 4.889511 5.191907 5.882036 0.000000 20 C 4.507337 4.602857 5.486758 2.281694 0.000000 21 O 4.949732 5.278464 5.895980 1.391120 1.390338 22 O 4.938218 4.996155 5.813908 3.411990 1.186596 23 O 5.606347 6.024014 6.528243 1.186273 3.411813 21 22 23 21 O 0.000000 22 O 2.270174 0.000000 23 O 2.271093 4.485022 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1355531 0.6657695 0.5500422 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.7290019509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000014 -0.000018 0.000139 Rot= 1.000000 0.000074 0.000027 -0.000027 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.648874818 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.89D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.36D-11 1.13D-06. 56 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-13 7.18D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 465 with 72 vectors. 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 -0.000364532 0.000071076 -0.000550513 2 6 0.000012616 -0.000031195 -0.000407490 3 6 0.000713940 -0.000043843 0.000191893 4 6 0.000673444 -0.000098840 0.000376092 5 1 -0.000059543 0.000048024 -0.000155365 6 1 0.000147629 -0.000037826 0.000057043 7 6 -0.000387311 0.000079202 -0.000197677 8 1 -0.000040838 0.000009527 -0.000022612 9 6 -0.000459741 0.000078519 -0.000179801 10 1 -0.000054421 0.000008134 -0.000019266 11 1 0.000122906 -0.000046401 0.000061875 12 1 -0.000048716 0.000039234 -0.000091738 13 6 -0.000672428 -0.000287229 -0.000966004 14 1 -0.000077268 -0.000312781 0.000377201 15 1 -0.000466211 -0.000122097 -0.000278871 16 6 0.001483756 0.000115113 0.001184480 17 1 0.000351146 0.000130829 0.000562220 18 1 -0.000399282 0.000310251 0.000133949 19 6 -0.000196814 0.000029325 -0.000028732 20 6 -0.000117954 0.000030023 -0.000083106 21 8 -0.000040850 -0.000004694 0.000013123 22 8 0.000039526 0.000020179 -0.000053576 23 8 -0.000159055 0.000015469 0.000076874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483756 RMS 0.000356600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000717 at pt 23 Maximum DWI gradient std dev = 0.123019783 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 13.49968 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029346 -0.734350 1.424367 2 6 0 1.802763 -1.426150 0.606205 3 6 0 1.888967 1.420687 0.677220 4 6 0 1.131179 0.733065 1.513412 5 1 0 0.302626 -1.225969 2.041067 6 1 0 0.556947 1.230821 2.270182 7 6 0 -0.976364 -0.651160 -1.616829 8 1 0 -0.595715 -1.320353 -2.352120 9 6 0 -0.983666 0.664319 -1.615738 10 1 0 -0.610958 1.338379 -2.350719 11 1 0 1.938445 2.491638 0.738224 12 1 0 1.726769 -2.496262 0.555795 13 6 0 2.678885 0.757748 -0.436350 14 1 0 2.156970 0.933286 -1.374605 15 1 0 3.646993 1.237944 -0.527580 16 6 0 2.885481 -0.770065 -0.230557 17 1 0 2.948159 -1.256753 -1.198179 18 1 0 3.837828 -0.942647 0.266602 19 6 0 -1.627177 1.143231 -0.352901 20 6 0 -1.620146 -1.138432 -0.357023 21 8 0 -1.979880 -0.000515 0.356169 22 8 0 -1.834287 -2.241507 0.024323 23 8 0 -1.846617 2.243478 0.032438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321420 0.000000 3 C 2.437491 2.849026 0.000000 4 C 1.473637 2.436443 1.321470 0.000000 5 H 1.072441 2.085500 3.373624 2.191514 0.000000 6 H 2.190996 3.373481 2.085151 1.072476 2.480522 7 C 3.643991 3.642257 4.214894 4.019481 3.917451 8 H 4.152840 3.809930 4.781615 4.705425 4.485088 9 C 3.905218 4.131739 3.752568 3.777416 4.312766 10 H 4.608479 4.712967 3.927443 4.281699 5.167039 11 H 3.421148 3.922359 1.073828 2.084509 4.265432 12 H 2.084503 1.073991 3.922186 3.420571 2.418235 13 C 2.899932 2.573697 1.517727 2.489493 3.964761 14 H 3.447723 3.100969 2.125880 3.071315 4.446098 15 H 3.814724 3.432791 2.139063 3.278700 4.884015 16 C 2.487024 1.517530 2.572254 2.894547 3.469764 17 H 3.291276 2.143928 3.436232 3.822763 4.182404 18 H 3.044894 2.119103 3.090632 3.418844 3.965684 19 C 3.706900 4.391593 3.674425 3.355576 3.881795 20 C 3.218143 3.567477 4.464597 3.817174 3.074988 21 O 3.276432 4.050103 4.134110 3.399417 3.090381 22 O 3.525910 3.772469 5.263132 4.456394 3.108854 23 O 4.367618 5.207048 3.879087 3.652656 4.548725 6 7 8 9 10 6 H 0.000000 7 C 4.582766 0.000000 8 H 5.403961 1.064597 0.000000 9 C 4.218386 1.315499 2.152136 0.000000 10 H 4.767419 2.151832 2.658776 1.064643 0.000000 11 H 2.417662 4.890764 5.522995 4.173604 4.167857 12 H 4.266000 3.928311 3.902904 4.695879 5.349510 13 C 3.471561 4.091381 4.325700 3.848892 3.850326 14 H 3.991625 3.519507 3.689404 3.161342 2.962824 15 H 4.168442 5.111811 5.279621 4.791256 4.632933 16 C 3.959711 4.104843 4.113704 4.352755 4.600619 17 H 4.892387 3.992981 3.727555 4.395921 4.553062 18 H 4.416161 5.177714 5.163009 5.419625 5.643149 19 C 3.414474 2.289303 3.336171 1.496068 2.249902 20 C 4.153950 1.496329 2.250103 2.288969 3.335847 21 O 3.408097 2.307185 3.315526 2.307133 3.315694 22 O 4.776917 2.441028 2.833737 3.443425 4.466871 23 O 3.436581 3.443305 4.466740 2.440269 2.832930 11 12 13 14 15 11 H 0.000000 12 H 4.995722 0.000000 13 C 2.221318 3.532627 0.000000 14 H 2.634437 3.958955 1.087902 0.000000 15 H 2.468430 4.336503 1.084502 1.740814 0.000000 16 C 3.531872 2.222773 1.555391 2.177378 2.168000 17 H 4.338159 2.470749 2.170508 2.335247 2.676114 18 H 3.952770 2.637029 2.174541 3.006321 2.328544 19 C 3.965151 5.031957 4.324088 3.925268 5.277912 20 C 5.200053 3.725424 4.699305 4.426522 5.780918 21 O 4.659407 4.473014 4.786141 4.580513 5.828936 22 O 6.094738 3.609499 5.438425 5.288331 6.515797 23 O 3.858292 5.958869 4.786160 4.441293 5.612884 16 17 18 19 20 16 C 0.000000 17 H 1.084936 0.000000 18 H 1.088079 1.742342 0.000000 19 C 4.903035 5.235277 5.882257 0.000000 20 C 4.522429 4.646607 5.496974 2.281678 0.000000 21 O 4.960664 5.317867 5.894180 1.391163 1.390290 22 O 4.950385 5.033492 5.823969 3.411985 1.186615 23 O 5.616347 6.062666 6.520670 1.186248 3.411786 21 22 23 21 O 0.000000 22 O 2.270102 0.000000 23 O 2.271138 4.485009 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1367026 0.6645609 0.5492939 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.6459938224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.37D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000023 -0.000020 0.000152 Rot= 1.000000 0.000074 0.000029 -0.000025 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075119. Requested convergence on RMS density matrix=1.00D-08 within 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(RHF) = -605.649174088 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 6.93D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-02 3.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-08 1.86D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.33D-11 1.15D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.95D-13 7.19D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 466 with 72 vectors. 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 -0.000336699 0.000072478 -0.000544861 2 6 0.000064177 -0.000027233 -0.000364360 3 6 0.000690935 -0.000055489 0.000157160 4 6 0.000671376 -0.000101526 0.000355896 5 1 -0.000053729 0.000050405 -0.000156018 6 1 0.000147340 -0.000039565 0.000052810 7 6 -0.000420116 0.000087089 -0.000216441 8 1 -0.000044833 0.000010513 -0.000024903 9 6 -0.000492555 0.000086797 -0.000193348 10 1 -0.000058395 0.000008973 -0.000020522 11 1 0.000121825 -0.000048206 0.000055379 12 1 -0.000040567 0.000039925 -0.000089152 13 6 -0.000642451 -0.000324925 -0.000914584 14 1 -0.000053400 -0.000302730 0.000374332 15 1 -0.000452526 -0.000127759 -0.000253272 16 6 0.001454312 0.000136346 0.001197369 17 1 0.000323949 0.000136545 0.000555973 18 1 -0.000396578 0.000297499 0.000109953 19 6 -0.000208253 0.000032603 -0.000029582 20 6 -0.000123855 0.000032728 -0.000091297 21 8 -0.000038247 -0.000004247 0.000012987 22 8 0.000053792 0.000022763 -0.000059695 23 8 -0.000165501 0.000017017 0.000086177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454312 RMS 0.000351078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000706 at pt 31 Maximum DWI gradient std dev = 0.121797322 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 13.77530 # OF POINTS ALONG THE PATH = 75 # 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 -605.610368 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03881 -13.77530 2 -0.03851 -13.49968 3 -0.03821 -13.22405 4 -0.03792 -12.94843 5 -0.03765 -12.67281 6 -0.03742 -12.39722 7 -0.03722 -12.12172 8 -0.03707 -11.84658 9 -0.03695 -11.57265 10 -0.03686 -11.29981 11 -0.03677 -11.02536 12 -0.03667 -10.74996 13 -0.03655 -10.47436 14 -0.03642 -10.19871 15 -0.03628 -9.92306 16 -0.03611 -9.64739 17 -0.03592 -9.37173 18 -0.03571 -9.09607 19 -0.03548 -8.82040 20 -0.03522 -8.54474 21 -0.03494 -8.26907 22 -0.03462 -7.99341 23 -0.03428 -7.71775 24 -0.03390 -7.44208 25 -0.03349 -7.16642 26 -0.03303 -6.89076 27 -0.03254 -6.61510 28 -0.03199 -6.33945 29 -0.03140 -6.06379 30 -0.03076 -5.78814 31 -0.03005 -5.51249 32 -0.02928 -5.23684 33 -0.02843 -4.96120 34 -0.02751 -4.68555 35 -0.02650 -4.40991 36 -0.02540 -4.13427 37 -0.02419 -3.85862 38 -0.02288 -3.58298 39 -0.02145 -3.30734 40 -0.01990 -3.03169 41 -0.01823 -2.75605 42 -0.01642 -2.48041 43 -0.01449 -2.20478 44 -0.01243 -1.92915 45 -0.01028 -1.65353 46 -0.00807 -1.37792 47 -0.00585 -1.10233 48 -0.00373 -0.82674 49 -0.00188 -0.55116 50 -0.00053 -0.27560 51 0.00000 0.00000 52 -0.00066 0.27565 53 -0.00283 0.55126 54 -0.00669 0.82688 55 -0.01219 1.10252 56 -0.01912 1.37816 57 -0.02716 1.65380 58 -0.03597 1.92943 59 -0.04521 2.20506 60 -0.05460 2.48068 61 -0.06387 2.75630 62 -0.07278 3.03192 63 -0.08110 3.30753 64 -0.08861 3.58312 65 -0.09510 3.85868 66 -0.10038 4.13416 67 -0.10428 4.40936 68 -0.10677 4.68340 69 -0.10809 4.95292 70 -0.10887 5.22386 71 -0.10946 5.49871 72 -0.10994 5.77414 73 -0.11032 6.04973 74 -0.11060 6.32536 75 -0.11080 6.60099 76 -0.11092 6.87653 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029346 -0.734350 1.424367 2 6 0 1.802763 -1.426150 0.606205 3 6 0 1.888967 1.420687 0.677220 4 6 0 1.131179 0.733065 1.513412 5 1 0 0.302626 -1.225969 2.041067 6 1 0 0.556947 1.230821 2.270182 7 6 0 -0.976364 -0.651160 -1.616829 8 1 0 -0.595715 -1.320353 -2.352120 9 6 0 -0.983666 0.664319 -1.615738 10 1 0 -0.610958 1.338379 -2.350719 11 1 0 1.938445 2.491638 0.738224 12 1 0 1.726769 -2.496262 0.555795 13 6 0 2.678885 0.757748 -0.436350 14 1 0 2.156970 0.933286 -1.374605 15 1 0 3.646993 1.237944 -0.527580 16 6 0 2.885481 -0.770065 -0.230557 17 1 0 2.948159 -1.256753 -1.198179 18 1 0 3.837828 -0.942647 0.266602 19 6 0 -1.627177 1.143231 -0.352901 20 6 0 -1.620146 -1.138432 -0.357023 21 8 0 -1.979880 -0.000515 0.356169 22 8 0 -1.834287 -2.241507 0.024323 23 8 0 -1.846617 2.243478 0.032438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321420 0.000000 3 C 2.437491 2.849026 0.000000 4 C 1.473637 2.436443 1.321470 0.000000 5 H 1.072441 2.085500 3.373624 2.191514 0.000000 6 H 2.190996 3.373481 2.085151 1.072476 2.480522 7 C 3.643991 3.642257 4.214894 4.019481 3.917451 8 H 4.152840 3.809930 4.781615 4.705425 4.485088 9 C 3.905218 4.131739 3.752568 3.777416 4.312766 10 H 4.608479 4.712967 3.927443 4.281699 5.167039 11 H 3.421148 3.922359 1.073828 2.084509 4.265432 12 H 2.084503 1.073991 3.922186 3.420571 2.418235 13 C 2.899932 2.573697 1.517727 2.489493 3.964761 14 H 3.447723 3.100969 2.125880 3.071315 4.446098 15 H 3.814724 3.432791 2.139063 3.278700 4.884015 16 C 2.487024 1.517530 2.572254 2.894547 3.469764 17 H 3.291276 2.143928 3.436232 3.822763 4.182404 18 H 3.044894 2.119103 3.090632 3.418844 3.965684 19 C 3.706900 4.391593 3.674425 3.355576 3.881795 20 C 3.218143 3.567477 4.464597 3.817174 3.074988 21 O 3.276432 4.050103 4.134110 3.399417 3.090381 22 O 3.525910 3.772469 5.263132 4.456394 3.108854 23 O 4.367618 5.207048 3.879087 3.652656 4.548725 6 7 8 9 10 6 H 0.000000 7 C 4.582766 0.000000 8 H 5.403961 1.064597 0.000000 9 C 4.218386 1.315499 2.152136 0.000000 10 H 4.767419 2.151832 2.658776 1.064643 0.000000 11 H 2.417662 4.890764 5.522995 4.173604 4.167857 12 H 4.266000 3.928311 3.902904 4.695879 5.349510 13 C 3.471561 4.091381 4.325700 3.848892 3.850326 14 H 3.991625 3.519507 3.689404 3.161342 2.962824 15 H 4.168442 5.111811 5.279621 4.791256 4.632933 16 C 3.959711 4.104843 4.113704 4.352755 4.600619 17 H 4.892387 3.992981 3.727555 4.395921 4.553062 18 H 4.416161 5.177714 5.163009 5.419625 5.643149 19 C 3.414474 2.289303 3.336171 1.496068 2.249902 20 C 4.153950 1.496329 2.250103 2.288969 3.335847 21 O 3.408097 2.307185 3.315526 2.307133 3.315694 22 O 4.776917 2.441028 2.833737 3.443425 4.466871 23 O 3.436581 3.443305 4.466740 2.440269 2.832930 11 12 13 14 15 11 H 0.000000 12 H 4.995722 0.000000 13 C 2.221318 3.532627 0.000000 14 H 2.634437 3.958955 1.087902 0.000000 15 H 2.468430 4.336503 1.084502 1.740814 0.000000 16 C 3.531872 2.222773 1.555391 2.177378 2.168000 17 H 4.338159 2.470749 2.170508 2.335247 2.676114 18 H 3.952770 2.637029 2.174541 3.006321 2.328544 19 C 3.965151 5.031957 4.324088 3.925268 5.277912 20 C 5.200053 3.725424 4.699305 4.426522 5.780918 21 O 4.659407 4.473014 4.786141 4.580513 5.828936 22 O 6.094738 3.609499 5.438425 5.288331 6.515797 23 O 3.858292 5.958869 4.786160 4.441293 5.612884 16 17 18 19 20 16 C 0.000000 17 H 1.084936 0.000000 18 H 1.088079 1.742342 0.000000 19 C 4.903035 5.235277 5.882257 0.000000 20 C 4.522429 4.646607 5.496974 2.281678 0.000000 21 O 4.960664 5.317867 5.894180 1.391163 1.390290 22 O 4.950385 5.033492 5.823969 3.411985 1.186615 23 O 5.616347 6.062666 6.520670 1.186248 3.411786 21 22 23 21 O 0.000000 22 O 2.270102 0.000000 23 O 2.271138 4.485009 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1367026 0.6645609 0.5492939 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.54002 -20.49656 -20.49603 -11.37276 -11.37174 Alpha occ. eigenvalues -- -11.25014 -11.24941 -11.18017 -11.17919 -11.17832 Alpha occ. eigenvalues -- -11.17815 -11.17228 -11.17163 -1.52439 -1.46247 Alpha occ. eigenvalues -- -1.41127 -1.15680 -1.13743 -1.02321 -1.01535 Alpha occ. eigenvalues -- -0.95252 -0.86318 -0.85400 -0.82456 -0.80995 Alpha occ. eigenvalues -- -0.72712 -0.70221 -0.69222 -0.67804 -0.67062 Alpha occ. eigenvalues -- -0.66484 -0.63592 -0.62673 -0.59930 -0.59743 Alpha occ. eigenvalues -- -0.59113 -0.57449 -0.54591 -0.52426 -0.49166 Alpha occ. eigenvalues -- -0.49014 -0.47861 -0.45785 -0.45740 -0.44188 Alpha occ. eigenvalues -- -0.43183 -0.31003 Alpha virt. eigenvalues -- 0.03615 0.12483 0.22041 0.24621 0.24957 Alpha virt. eigenvalues -- 0.26704 0.27545 0.29973 0.30427 0.31188 Alpha virt. eigenvalues -- 0.32885 0.34351 0.34836 0.35480 0.37592 Alpha virt. eigenvalues -- 0.38956 0.40714 0.41491 0.42420 0.44718 Alpha virt. eigenvalues -- 0.44921 0.54495 0.54786 0.54984 0.65244 Alpha virt. eigenvalues -- 0.67433 0.69151 0.76102 0.81599 0.86181 Alpha virt. eigenvalues -- 0.87597 0.90003 0.91411 0.94792 0.96453 Alpha virt. eigenvalues -- 0.96572 0.99245 1.00568 1.02257 1.03223 Alpha virt. eigenvalues -- 1.05168 1.07001 1.07127 1.09423 1.10786 Alpha virt. eigenvalues -- 1.11638 1.13986 1.14754 1.16812 1.20216 Alpha virt. eigenvalues -- 1.21904 1.25340 1.26077 1.28255 1.31100 Alpha virt. eigenvalues -- 1.32180 1.32872 1.33151 1.36121 1.38009 Alpha virt. eigenvalues -- 1.41217 1.42950 1.43381 1.45379 1.51242 Alpha virt. eigenvalues -- 1.53071 1.57994 1.65118 1.69663 1.71395 Alpha virt. eigenvalues -- 1.76750 1.79320 1.80937 1.87511 1.88451 Alpha virt. eigenvalues -- 1.89116 1.95322 1.96559 1.97332 2.01311 Alpha virt. eigenvalues -- 2.04453 2.11594 2.23082 2.24185 2.32494 Alpha virt. eigenvalues -- 2.51263 2.74555 3.52617 3.77661 3.92737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263035 0.536394 -0.101900 0.333593 0.397485 -0.030228 2 C 0.536394 5.294402 -0.004968 -0.102545 -0.035572 0.001879 3 C -0.101900 -0.004968 5.286193 0.539592 0.001888 -0.035425 4 C 0.333593 -0.102545 0.539592 5.244698 -0.029820 0.399331 5 H 0.397485 -0.035572 0.001888 -0.029820 0.410146 -0.000587 6 H -0.030228 0.001879 -0.035425 0.399331 -0.000587 0.414616 7 C 0.000458 0.001203 -0.000401 -0.000521 0.000123 -0.000011 8 H 0.000062 0.000126 -0.000005 -0.000006 0.000001 0.000000 9 C -0.001095 -0.000416 0.000888 0.000689 -0.000058 0.000038 10 H -0.000002 -0.000002 0.000030 0.000019 0.000000 0.000000 11 H 0.002679 -0.000173 0.403246 -0.040148 -0.000032 -0.001910 12 H -0.040402 0.402942 -0.000177 0.002679 -0.001849 -0.000032 13 C 0.003093 -0.066659 0.278305 -0.091640 0.000089 0.002045 14 H 0.000713 0.003028 -0.055524 -0.000180 -0.000003 -0.000050 15 H -0.000480 0.003569 -0.045819 0.003119 -0.000001 -0.000032 16 C -0.092828 0.278054 -0.066749 0.003515 0.002016 0.000099 17 H 0.003304 -0.046402 0.003613 -0.000475 -0.000027 0.000000 18 H -0.000389 -0.054352 0.003083 0.000744 -0.000060 -0.000002 19 C 0.000330 0.000031 0.000865 0.000470 0.000001 0.000207 20 C -0.001867 0.000634 0.000034 0.000502 0.000870 0.000001 21 O 0.000794 -0.000088 -0.000061 -0.000125 0.000063 0.000005 22 O -0.001223 -0.000284 0.000001 0.000020 0.000795 0.000000 23 O 0.000001 0.000001 -0.000220 -0.000618 0.000000 0.000133 7 8 9 10 11 12 1 C 0.000458 0.000062 -0.001095 -0.000002 0.002679 -0.040402 2 C 0.001203 0.000126 -0.000416 -0.000002 -0.000173 0.402942 3 C -0.000401 -0.000005 0.000888 0.000030 0.403246 -0.000177 4 C -0.000521 -0.000006 0.000689 0.000019 -0.040148 0.002679 5 H 0.000123 0.000001 -0.000058 0.000000 -0.000032 -0.001849 6 H -0.000011 0.000000 0.000038 0.000000 -0.001910 -0.000032 7 C 5.832305 0.380714 0.191261 -0.022207 -0.000002 -0.000038 8 H 0.380714 0.353214 -0.022142 0.000131 0.000000 0.000004 9 C 0.191261 -0.022142 5.839577 0.380890 -0.000028 0.000001 10 H -0.022207 0.000131 0.380890 0.353570 0.000001 0.000000 11 H -0.000002 0.000000 -0.000028 0.000001 0.435999 0.000002 12 H -0.000038 0.000004 0.000001 0.000000 0.000002 0.435023 13 C -0.000146 -0.000002 -0.000534 0.000071 -0.034374 0.001939 14 H 0.000612 0.000023 0.000676 0.000233 0.000259 -0.000045 15 H 0.000004 0.000000 0.000017 -0.000001 -0.001815 -0.000020 16 C -0.000064 0.000014 0.000009 -0.000006 0.001930 -0.033948 17 H 0.000042 0.000017 0.000020 -0.000001 -0.000020 -0.001806 18 H 0.000003 0.000000 0.000000 0.000000 -0.000039 0.000201 19 C -0.075324 0.002278 0.167191 -0.018952 0.000042 0.000000 20 C 0.167041 -0.019016 -0.075348 0.002274 0.000000 0.000119 21 O -0.102198 0.001104 -0.102535 0.001104 0.000000 -0.000001 22 O -0.079202 -0.001705 0.004515 -0.000002 0.000000 0.000077 23 O 0.004530 -0.000002 -0.079419 -0.001705 0.000018 0.000000 13 14 15 16 17 18 1 C 0.003093 0.000713 -0.000480 -0.092828 0.003304 -0.000389 2 C -0.066659 0.003028 0.003569 0.278054 -0.046402 -0.054352 3 C 0.278305 -0.055524 -0.045819 -0.066749 0.003613 0.003083 4 C -0.091640 -0.000180 0.003119 0.003515 -0.000475 0.000744 5 H 0.000089 -0.000003 -0.000001 0.002016 -0.000027 -0.000060 6 H 0.002045 -0.000050 -0.000032 0.000099 0.000000 -0.000002 7 C -0.000146 0.000612 0.000004 -0.000064 0.000042 0.000003 8 H -0.000002 0.000023 0.000000 0.000014 0.000017 0.000000 9 C -0.000534 0.000676 0.000017 0.000009 0.000020 0.000000 10 H 0.000071 0.000233 -0.000001 -0.000006 -0.000001 0.000000 11 H -0.034374 0.000259 -0.001815 0.001930 -0.000020 -0.000039 12 H 0.001939 -0.000045 -0.000020 -0.033948 -0.001806 0.000201 13 C 5.414066 0.382545 0.391365 0.257929 -0.041194 -0.043194 14 H 0.382545 0.527866 -0.027819 -0.044367 -0.004548 0.003131 15 H 0.391365 -0.027819 0.494579 -0.040222 0.000488 -0.004616 16 C 0.257929 -0.044367 -0.040222 5.410565 0.390649 0.385581 17 H -0.041194 -0.004548 0.000488 0.390649 0.507386 -0.026964 18 H -0.043194 0.003131 -0.004616 0.385581 -0.026964 0.501593 19 C -0.000044 -0.000016 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000010 0.000000 -0.000007 -0.000002 0.000000 21 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 23 O 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000330 -0.001867 0.000794 -0.001223 0.000001 2 C 0.000031 0.000634 -0.000088 -0.000284 0.000001 3 C 0.000865 0.000034 -0.000061 0.000001 -0.000220 4 C 0.000470 0.000502 -0.000125 0.000020 -0.000618 5 H 0.000001 0.000870 0.000063 0.000795 0.000000 6 H 0.000207 0.000001 0.000005 0.000000 0.000133 7 C -0.075324 0.167041 -0.102198 -0.079202 0.004530 8 H 0.002278 -0.019016 0.001104 -0.001705 -0.000002 9 C 0.167191 -0.075348 -0.102535 0.004515 -0.079419 10 H -0.018952 0.002274 0.001104 -0.000002 -0.001705 11 H 0.000042 0.000000 0.000000 0.000000 0.000018 12 H 0.000000 0.000119 -0.000001 0.000077 0.000000 13 C -0.000044 0.000000 0.000001 0.000000 0.000000 14 H -0.000016 -0.000010 0.000000 0.000000 0.000003 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 -0.000007 0.000000 0.000001 0.000000 17 H 0.000000 -0.000002 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.345154 -0.085831 0.193328 -0.001393 0.568159 20 C -0.085831 4.346854 0.192340 0.567064 -0.001385 21 O 0.193328 0.192340 8.615866 -0.043399 -0.043221 22 O -0.001393 0.567064 -0.043399 8.112503 -0.000001 23 O 0.568159 -0.001385 -0.043221 -0.000001 8.108540 Mulliken charges: 1 1 C -0.271527 2 C -0.210802 3 C -0.206489 4 C -0.262894 5 H 0.254530 6 H 0.249925 7 C -0.298184 8 H 0.305190 9 C -0.304197 10 H 0.304555 11 H 0.234365 12 H 0.235332 13 C -0.453662 14 H 0.213473 15 H 0.227683 16 C -0.452172 17 H 0.215919 18 H 0.235279 19 C 0.903504 20 C 0.905732 21 O -0.712978 22 O -0.557766 23 O -0.554815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016997 2 C 0.024530 3 C 0.027876 4 C -0.012969 7 C 0.007007 9 C 0.000358 13 C -0.012506 16 C -0.000975 19 C 0.903504 20 C 0.905732 21 O -0.712978 22 O -0.557766 23 O -0.554815 APT charges: 1 1 C -0.509881 2 C -0.234337 3 C -0.380488 4 C -0.584543 5 H 0.457644 6 H 0.516871 7 C -0.573233 8 H 0.651091 9 C -0.578412 10 H 0.652677 11 H 0.613009 12 H 0.571968 13 C -1.070988 14 H 0.272088 15 H 0.693502 16 C -1.426051 17 H 0.445137 18 H 0.647153 19 C -0.029081 20 C -0.019134 21 O -0.530850 22 O 0.203726 23 O 0.212131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052237 2 C 0.337631 3 C 0.232521 4 C -0.067671 7 C 0.077858 9 C 0.074265 13 C -0.105398 16 C -0.333760 19 C -0.029081 20 C -0.019134 21 O -0.530850 22 O 0.203726 23 O 0.212131 Electronic spatial extent (au): = 2246.5844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8710 Y= 0.0097 Z= -4.2884 Tot= 5.1607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2486 YY= -84.4448 ZZ= -70.3875 XY= 0.2716 XZ= 2.4616 YZ= 0.2732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5550 YY= -5.7512 ZZ= 8.3061 XY= 0.2716 XZ= 2.4616 YZ= 0.2732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7109 YYY= 0.1770 ZZZ= -9.4833 XYY= 17.8618 XXY= 0.5400 XXZ= -15.2645 XZZ= -21.7875 YZZ= 0.7805 YYZ= -6.0072 XYZ= 0.7856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1620.2751 YYYY= -864.4138 ZZZZ= -485.4764 XXXY= 3.9357 XXXZ= -113.7168 YYYX= 4.3047 YYYZ= 2.4244 ZZZX= -129.6507 ZZZY= 3.8067 XXYY= -445.0286 XXZZ= -382.6366 YYZZ= -198.5606 XXYZ= -0.8211 YYXZ= -29.4585 ZZXY= 0.4421 N-N= 7.716459938224D+02 E-N=-2.960362602736D+03 KE= 6.042945480630D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.628 0.826 117.842 -20.913 0.965 70.362 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 2 hours 18 minutes 43.3 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 17:55:20 2014.