Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90779/Gau-29541.inp" -scrdir="/home/scan-user-1/run/90779/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29542. 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.6735188.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 2.29672 0.70186 -0.6538 C 1.37045 1.36371 0.10843 C 1.37457 -1.3618 0.10557 C 2.29863 -0.69576 -0.65544 H 2.85028 1.23007 -1.40629 H 2.85363 -1.2204 -1.40933 C -0.38637 0.68691 -1.14167 H -0.07731 1.32169 -1.93673 C -0.3854 -0.68622 -1.14253 H -0.07514 -1.31943 -1.93842 H 1.24606 -2.4218 -0.00982 H 1.23938 2.42366 -0.0044 C 0.94307 -0.78054 1.44076 H -0.00803 -1.18111 1.75563 H 1.67263 -1.12445 2.16616 C 0.94013 0.7783 1.44222 H -0.01271 1.17456 1.75731 H 1.66786 1.12361 2.16879 C -1.43685 -1.14543 -0.20534 C -1.43905 1.14362 -0.20469 O -1.96756 -0.00159 0.3926 O -1.8146 -2.24059 0.07183 O -1.81934 2.2379 0.07257 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 2.296720 0.701856 -0.653801 2 6 0 1.370449 1.363707 0.108429 3 6 0 1.374572 -1.361802 0.105573 4 6 0 2.298632 -0.695761 -0.655435 5 1 0 2.850278 1.230067 -1.406293 6 1 0 2.853626 -1.220405 -1.409334 7 6 0 -0.386374 0.686906 -1.141666 8 1 0 -0.077306 1.321691 -1.936735 9 6 0 -0.385399 -0.686218 -1.142528 10 1 0 -0.075142 -1.319432 -1.938417 11 1 0 1.246064 -2.421804 -0.009823 12 1 0 1.239384 2.423660 -0.004402 13 6 0 0.943072 -0.780539 1.440758 14 1 0 -0.008029 -1.181110 1.755626 15 1 0 1.672627 -1.124450 2.166158 16 6 0 0.940129 0.778299 1.442224 17 1 0 -0.012712 1.174562 1.757311 18 1 0 1.667863 1.123614 2.168790 19 6 0 -1.436854 -1.145435 -0.205336 20 6 0 -1.439047 1.143622 -0.204694 21 8 0 -1.967560 -0.001590 0.392596 22 8 0 -1.814601 -2.240588 0.071827 23 8 0 -1.819345 2.237902 0.072574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370043 0.000000 3 C 2.384468 2.725513 0.000000 4 C 1.397619 2.384621 1.369902 0.000000 5 H 1.073162 2.121823 3.343834 2.139372 0.000000 6 H 2.139173 3.343808 2.121919 1.073142 2.450476 7 C 2.727129 2.259917 2.975523 3.058994 3.292563 8 H 2.768775 2.506084 3.671526 3.370003 2.976662 9 C 3.059308 2.974910 2.260899 2.727888 3.769791 10 H 3.370693 3.671314 2.506264 2.769442 3.916782 11 H 3.357951 3.789399 1.073981 2.122248 4.226084 12 H 2.122331 1.073969 3.789471 3.358070 2.446414 13 C 2.901213 2.560380 1.518808 2.497751 3.973119 14 H 3.829199 3.330098 2.160303 3.371864 4.897083 15 H 3.417171 3.242914 2.095515 2.921822 4.437681 16 C 2.497900 1.518845 2.560353 2.901475 3.459308 17 H 3.372001 2.160492 3.329555 3.829068 4.267105 18 H 2.922390 2.095517 3.243482 3.418222 3.767049 19 C 4.189652 3.778253 2.836829 3.789282 5.046267 20 C 3.788510 2.835446 3.780194 4.190077 4.455291 21 O 4.446782 3.617609 3.619724 4.447543 5.288151 22 O 5.107590 4.810076 3.308206 4.453548 5.999282 23 O 4.452982 3.307610 4.812489 5.108239 5.000815 6 7 8 9 10 6 H 0.000000 7 C 3.769229 0.000000 8 H 3.915452 1.063301 0.000000 9 C 3.293604 1.373125 2.181142 0.000000 10 H 2.977821 2.181071 2.641124 1.063325 0.000000 11 H 2.446681 3.689173 4.413394 2.637603 2.584624 12 H 4.225970 2.636811 2.584941 3.688711 4.413517 13 C 3.459296 3.254188 4.107067 2.906389 3.570153 14 H 4.267035 3.467986 4.461203 2.964223 3.697241 15 H 3.766711 4.296766 5.087200 3.921087 4.465450 16 C 3.973371 2.905934 3.570408 3.253118 4.106091 17 H 4.896877 2.963359 3.697539 3.465611 4.458958 18 H 4.438855 3.920424 4.465444 4.296069 5.086816 19 C 4.456844 2.310345 3.306481 1.481475 2.210906 20 C 5.046467 1.481427 2.210432 2.310416 3.306459 21 O 5.289263 2.308275 3.278706 2.308366 3.278960 22 O 5.002696 3.476006 4.443236 2.435846 2.813419 23 O 5.999383 2.435851 2.812732 3.476082 4.443079 11 12 13 14 15 11 H 0.000000 12 H 4.845471 0.000000 13 C 2.211275 3.527489 0.000000 14 H 2.495773 4.200964 1.078977 0.000000 15 H 2.569042 4.181879 1.084772 1.730997 0.000000 16 C 3.527420 2.211220 1.558842 2.199206 2.163582 17 H 4.200134 2.496322 2.199125 2.355677 2.879754 18 H 4.182614 2.568361 2.163597 2.879422 2.248071 19 C 2.977481 4.465542 2.916646 2.426558 3.910665 20 C 4.467668 2.975333 3.476263 3.360810 4.521903 21 O 4.043112 4.040289 3.190170 2.662495 4.202059 22 O 3.067112 5.575648 3.407415 2.687262 4.218145 23 O 5.578205 3.065331 4.314378 4.219380 5.280376 16 17 18 19 20 16 C 0.000000 17 H 1.078986 0.000000 18 H 1.084776 1.730967 0.000000 19 C 3.473508 3.355972 4.519329 0.000000 20 C 2.916552 2.425871 3.909824 2.289058 0.000000 21 O 3.188197 2.658422 4.199673 1.395547 1.395561 22 O 4.310477 4.213183 5.276616 1.191165 3.416195 23 O 3.408970 2.689414 4.218575 3.416211 1.191197 21 22 23 21 O 0.000000 22 O 2.267025 0.000000 23 O 2.267091 4.478493 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): 1.2022569 0.9008937 0.6865638 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 824.2872023585 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= 2.76D-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) = -605.603591138 A.U. after 16 cycles NFock= 16 Conv=0.45D-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 9.15D-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= 1.09D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.04D-11 8.66D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-13 6.38D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 473 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 -- -20.52373 -20.47534 -20.47484 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19403 -11.19367 -1.50653 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17844 -1.11760 -1.04658 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79469 Alpha occ. eigenvalues -- -0.73203 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63647 -0.63100 -0.61804 -0.61489 -0.60937 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51826 -0.51785 Alpha occ. eigenvalues -- -0.49787 -0.48471 -0.47216 -0.46049 -0.44077 Alpha occ. eigenvalues -- -0.35523 -0.32328 Alpha virt. eigenvalues -- 0.05808 0.09592 0.21742 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28731 0.30202 0.30690 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35538 0.36078 0.38313 Alpha virt. eigenvalues -- 0.38939 0.40576 0.41112 0.42104 0.44812 Alpha virt. eigenvalues -- 0.47682 0.49056 0.56541 0.57762 0.64784 Alpha virt. eigenvalues -- 0.67555 0.68327 0.72613 0.83605 0.88139 Alpha virt. eigenvalues -- 0.89029 0.90478 0.93512 0.94382 0.98050 Alpha virt. eigenvalues -- 0.98421 1.00145 1.01705 1.03179 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07980 1.10518 1.11754 Alpha virt. eigenvalues -- 1.13158 1.16328 1.18564 1.21675 1.23287 Alpha virt. eigenvalues -- 1.26240 1.26633 1.29430 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32039 1.33763 1.34170 1.35383 1.38443 Alpha virt. eigenvalues -- 1.40048 1.42166 1.43183 1.50875 1.54288 Alpha virt. eigenvalues -- 1.60817 1.64331 1.70229 1.76970 1.77245 Alpha virt. eigenvalues -- 1.82419 1.88875 1.90567 1.93189 1.93628 Alpha virt. eigenvalues -- 1.96269 1.96587 2.00682 2.02859 2.09144 Alpha virt. eigenvalues -- 2.14245 2.16491 2.32313 2.43107 2.51575 Alpha virt. eigenvalues -- 2.64000 3.29745 3.57287 3.74199 3.96329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267140 0.441413 -0.103402 0.422078 0.404828 -0.034959 2 C 0.441413 5.466659 -0.041966 -0.103372 -0.036945 0.002528 3 C -0.103402 -0.041966 5.466090 0.441449 0.002528 -0.036907 4 C 0.422078 -0.103372 0.441449 5.267181 -0.034930 0.404828 5 H 0.404828 -0.036945 0.002528 -0.034930 0.422462 -0.001636 6 H -0.034959 0.002528 -0.036907 0.404828 -0.001636 0.422451 7 C -0.026851 0.046133 -0.019607 -0.030610 0.000894 -0.000005 8 H -0.005106 -0.009623 0.000604 -0.000014 0.000139 0.000000 9 C -0.030606 -0.019676 0.046158 -0.026783 -0.000005 0.000894 10 H -0.000015 0.000604 -0.009588 -0.005089 0.000000 0.000138 11 H 0.003163 0.000027 0.397145 -0.036389 -0.000032 -0.002022 12 H -0.036364 0.397108 0.000028 0.003161 -0.002022 -0.000032 13 C 0.009927 -0.063629 0.264003 -0.105659 -0.000001 0.001921 14 H -0.000265 0.002907 -0.042834 0.003849 0.000001 -0.000026 15 H 0.000170 0.003717 -0.053589 -0.001976 -0.000006 -0.000026 16 C -0.105613 0.263952 -0.063635 0.009942 0.001922 -0.000001 17 H 0.003844 -0.042827 0.002905 -0.000265 -0.000026 0.000001 18 H -0.001966 -0.053565 0.003718 0.000165 -0.000026 -0.000006 19 C 0.000285 0.001202 -0.005652 0.000029 0.000002 -0.000020 20 C 0.000025 -0.005719 0.001195 0.000286 -0.000020 0.000002 21 O -0.000014 -0.000445 -0.000437 -0.000014 0.000000 0.000000 22 O 0.000002 0.000001 -0.000235 0.000031 0.000000 0.000000 23 O 0.000031 -0.000240 0.000001 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026851 -0.005106 -0.030606 -0.000015 0.003163 -0.036364 2 C 0.046133 -0.009623 -0.019676 0.000604 0.000027 0.397108 3 C -0.019607 0.000604 0.046158 -0.009588 0.397145 0.000028 4 C -0.030610 -0.000014 -0.026783 -0.005089 -0.036389 0.003161 5 H 0.000894 0.000139 -0.000005 0.000000 -0.000032 -0.002022 6 H -0.000005 0.000000 0.000894 0.000138 -0.002022 -0.000032 7 C 5.967079 0.395158 0.187330 -0.024591 0.000445 -0.009947 8 H 0.395158 0.378497 -0.024557 -0.000122 -0.000007 0.000216 9 C 0.187330 -0.024557 5.966694 0.395186 -0.009910 0.000447 10 H -0.024591 -0.000122 0.395186 0.378427 0.000215 -0.000007 11 H 0.000445 -0.000007 -0.009910 0.000215 0.415096 0.000001 12 H -0.009947 0.000216 0.000447 -0.000007 0.000001 0.415086 13 C -0.002600 0.000012 -0.015560 0.000204 -0.033019 0.002203 14 H 0.000567 -0.000008 -0.004770 0.000035 -0.000605 -0.000038 15 H -0.000019 0.000001 0.001202 0.000001 -0.000866 -0.000021 16 C -0.015624 0.000207 -0.002622 0.000012 0.002202 -0.033028 17 H -0.004779 0.000035 0.000577 -0.000008 -0.000038 -0.000599 18 H 0.001204 0.000001 -0.000019 0.000001 -0.000021 -0.000874 19 C -0.075690 0.002257 0.145378 -0.025828 0.000758 -0.000021 20 C 0.145144 -0.025876 -0.075589 0.002258 -0.000021 0.000766 21 O -0.104322 0.001396 -0.104375 0.001393 0.000022 0.000022 22 O 0.003664 -0.000003 -0.082106 -0.000914 0.001402 0.000000 23 O -0.082102 -0.000908 0.003663 -0.000003 0.000000 0.001414 13 14 15 16 17 18 1 C 0.009927 -0.000265 0.000170 -0.105613 0.003844 -0.001966 2 C -0.063629 0.002907 0.003717 0.263952 -0.042827 -0.053565 3 C 0.264003 -0.042834 -0.053589 -0.063635 0.002905 0.003718 4 C -0.105659 0.003849 -0.001976 0.009942 -0.000265 0.000165 5 H -0.000001 0.000001 -0.000006 0.001922 -0.000026 -0.000026 6 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 7 C -0.002600 0.000567 -0.000019 -0.015624 -0.004779 0.001204 8 H 0.000012 -0.000008 0.000001 0.000207 0.000035 0.000001 9 C -0.015560 -0.004770 0.001202 -0.002622 0.000577 -0.000019 10 H 0.000204 0.000035 0.000001 0.000012 -0.000008 0.000001 11 H -0.033019 -0.000605 -0.000866 0.002202 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033028 -0.000599 -0.000874 13 C 5.494836 0.380059 0.396860 0.219293 -0.032889 -0.043396 14 H 0.380059 0.457529 -0.025163 -0.032867 -0.004041 0.001856 15 H 0.396860 -0.025163 0.472115 -0.043402 0.001861 -0.006036 16 C 0.219293 -0.032867 -0.043402 5.494817 0.380086 0.396825 17 H -0.032889 -0.004041 0.001861 0.380086 0.457528 -0.025155 18 H -0.043396 0.001856 -0.006036 0.396825 -0.025155 0.472118 19 C -0.018068 0.002851 0.000035 0.002125 -0.000187 0.000004 20 C 0.002130 -0.000181 0.000004 -0.018029 0.002806 0.000033 21 O 0.000842 0.000562 0.000026 0.000844 0.000614 0.000026 22 O -0.002753 0.003034 -0.000020 0.000035 -0.000009 0.000000 23 O 0.000035 -0.000009 0.000000 -0.002731 0.002973 -0.000020 19 20 21 22 23 1 C 0.000285 0.000025 -0.000014 0.000002 0.000031 2 C 0.001202 -0.005719 -0.000445 0.000001 -0.000240 3 C -0.005652 0.001195 -0.000437 -0.000235 0.000001 4 C 0.000029 0.000286 -0.000014 0.000031 0.000002 5 H 0.000002 -0.000020 0.000000 0.000000 0.000000 6 H -0.000020 0.000002 0.000000 0.000000 0.000000 7 C -0.075690 0.145144 -0.104322 0.003664 -0.082102 8 H 0.002257 -0.025876 0.001396 -0.000003 -0.000908 9 C 0.145378 -0.075589 -0.104375 -0.082106 0.003663 10 H -0.025828 0.002258 0.001393 -0.000914 -0.000003 11 H 0.000758 -0.000021 0.000022 0.001402 0.000000 12 H -0.000021 0.000766 0.000022 0.000000 0.001414 13 C -0.018068 0.002130 0.000842 -0.002753 0.000035 14 H 0.002851 -0.000181 0.000562 0.003034 -0.000009 15 H 0.000035 0.000004 0.000026 -0.000020 0.000000 16 C 0.002125 -0.018029 0.000844 0.000035 -0.002731 17 H -0.000187 0.002806 0.000614 -0.000009 0.002973 18 H 0.000004 0.000033 0.000026 0.000000 -0.000020 19 C 4.406427 -0.082155 0.185175 0.565159 -0.001274 20 C -0.082155 4.406789 0.185022 -0.001271 0.565267 21 O 0.185175 0.185022 8.639907 -0.044992 -0.044987 22 O 0.565159 -0.001271 -0.044992 8.142240 -0.000001 23 O -0.001274 0.565267 -0.044987 -0.000001 8.142073 Mulliken charges: 1 1 C -0.207745 2 C -0.248243 3 C -0.247970 4 C -0.207900 5 H 0.242872 6 H 0.242876 7 C -0.350870 8 H 0.287703 9 C -0.350951 10 H 0.287690 11 H 0.262452 12 H 0.262499 13 C -0.454752 14 H 0.257560 15 H 0.255132 16 C -0.454710 17 H 0.257595 18 H 0.255133 19 C 0.897207 20 C 0.897136 21 O -0.716265 22 O -0.583263 23 O -0.583184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035127 2 C 0.014256 3 C 0.014481 4 C 0.034975 7 C -0.063167 9 C -0.063261 13 C 0.057939 16 C 0.058018 19 C 0.897207 20 C 0.897136 21 O -0.716265 22 O -0.583263 23 O -0.583184 APT charges: 1 1 C -0.695737 2 C -0.545374 3 C -0.545538 4 C -0.695963 5 H 0.699638 6 H 0.699807 7 C -0.544702 8 H 0.633797 9 C -0.545226 10 H 0.633810 11 H 0.576614 12 H 0.576441 13 C -0.979717 14 H 0.384209 15 H 0.615339 16 C -0.978748 17 H 0.384023 18 H 0.615268 19 C -0.106625 20 C -0.107436 21 O -0.539258 22 O 0.232365 23 O 0.233012 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003901 2 C 0.031067 3 C 0.031076 4 C 0.003844 7 C 0.089095 9 C 0.088584 13 C 0.019831 16 C 0.020543 19 C -0.106625 20 C -0.107436 21 O -0.539258 22 O 0.232365 23 O 0.233012 Electronic spatial extent (au): = 1847.5132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5114 Y= 0.0059 Z= -2.2067 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0096 YY= -84.6403 ZZ= -70.1070 XY= 0.0012 XZ= 2.0895 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7573 YY= -4.3880 ZZ= 10.1453 XY= 0.0012 XZ= 2.0895 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5737 YYY= 0.0807 ZZZ= 1.6720 XYY= 30.7261 XXY= -0.0650 XXZ= -14.3728 XZZ= 0.5403 YZZ= -0.0042 YYZ= -5.9684 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6590 YYYY= -857.6820 ZZZZ= -408.7174 XXXY= 0.1168 XXXZ= -12.8761 YYYX= -0.0478 YYYZ= -0.0161 ZZZX= -7.5761 ZZZY= 0.0163 XXYY= -375.4376 XXZZ= -245.9156 YYZZ= -186.0739 XXYZ= -0.0381 YYXZ= -0.9475 ZZXY= -0.0106 N-N= 8.242872023585D+02 E-N=-3.065695387484D+03 KE= 6.044421533789D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.861 -0.012 122.582 -7.891 0.015 70.670 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029920 -0.000042005 -0.000034557 2 6 -0.000032522 0.000006850 0.000038285 3 6 -0.000115567 -0.000077519 0.000054616 4 6 0.000105922 0.000155359 -0.000093557 5 1 0.000010308 -0.000025546 0.000002302 6 1 -0.000002151 -0.000018141 0.000003128 7 6 -0.000005317 0.000083989 -0.000001258 8 1 0.000020882 -0.000022640 -0.000033030 9 6 0.000025823 -0.000037931 0.000025312 10 1 -0.000014357 0.000004018 0.000009144 11 1 0.000004487 0.000000776 0.000016437 12 1 -0.000006988 0.000009462 0.000001418 13 6 -0.000012527 0.000009134 -0.000010480 14 1 -0.000009043 -0.000001928 0.000003704 15 1 -0.000000478 -0.000007101 -0.000002530 16 6 -0.000013509 -0.000002283 0.000006982 17 1 0.000006768 0.000000346 -0.000003617 18 1 -0.000002734 -0.000003460 -0.000004954 19 6 0.000061333 0.000007928 -0.000038490 20 6 -0.000034080 0.000013383 0.000012201 21 8 0.000007506 0.000020233 0.000010633 22 8 -0.000035763 0.000012340 0.000024063 23 8 0.000012087 -0.000085264 0.000014247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155359 RMS 0.000038906 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 0.2806 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361992 0.696801 -0.649437 2 6 0 1.415866 1.358782 0.105767 3 6 0 1.419981 -1.356833 0.102936 4 6 0 2.363890 -0.690628 -0.651055 5 1 0 2.924457 1.229985 -1.391763 6 1 0 2.927819 -1.220250 -1.394791 7 6 0 -0.308173 0.692950 -1.122968 8 1 0 -0.025108 1.319682 -1.935826 9 6 0 -0.307191 -0.692170 -1.123855 10 1 0 -0.022971 -1.317345 -1.937538 11 1 0 1.302160 -2.418752 -0.007217 12 1 0 1.295504 2.420671 -0.001798 13 6 0 1.005898 -0.780364 1.446994 14 1 0 0.056395 -1.180587 1.767277 15 1 0 1.741159 -1.126159 2.165566 16 6 0 1.002957 0.778195 1.448461 17 1 0 0.051714 1.174103 1.768972 18 1 0 1.736400 1.125425 2.168203 19 6 0 -1.372161 -1.145996 -0.198868 20 6 0 -1.374361 1.144255 -0.198225 21 8 0 -1.903806 -0.001554 0.397641 22 8 0 -1.752388 -2.240630 0.078160 23 8 0 -1.757133 2.238011 0.078906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379749 0.000000 3 C 2.381357 2.715620 0.000000 4 C 1.387431 2.381515 1.379599 0.000000 5 H 1.073173 2.129561 3.345026 2.133457 0.000000 6 H 2.133259 3.345009 2.129652 1.073154 2.450239 7 C 2.711830 2.219332 2.948044 3.045802 3.287941 8 H 2.782269 2.499207 3.661771 3.376284 3.000664 9 C 3.046120 2.947423 2.220341 2.712603 3.769616 10 H 3.376986 3.661558 2.499442 2.782969 3.933713 11 H 3.352963 3.780934 1.074099 2.127959 4.226358 12 H 2.128042 1.074088 3.781005 3.353083 2.450148 13 C 2.901039 2.557911 1.519958 2.500800 3.972519 14 H 3.831562 3.325232 2.158809 3.378301 4.900629 15 H 3.410697 3.243998 2.100192 2.917333 4.427888 16 C 2.500955 1.520001 2.557868 2.901301 3.458778 17 H 3.378447 2.158997 3.324675 3.831437 4.271536 18 H 2.917907 2.100200 3.244542 3.411746 3.754433 19 C 4.188413 3.760294 2.816308 3.790766 5.052643 20 C 3.790005 2.814924 3.762245 4.188839 4.462255 21 O 4.447595 3.599434 3.601554 4.448349 5.294410 22 O 5.107447 4.795244 3.293271 4.458475 6.006556 23 O 4.457914 3.292672 4.797659 5.108091 5.009617 6 7 8 9 10 6 H 0.000000 7 C 3.769067 0.000000 8 H 3.932397 1.064733 0.000000 9 C 3.289007 1.385121 2.187788 0.000000 10 H 3.001860 2.187728 2.637029 1.064757 0.000000 11 H 2.450416 3.677059 4.411016 2.611126 2.587511 12 H 4.226250 2.610330 2.587790 3.676605 4.411149 13 C 3.458760 3.240701 4.112984 2.888122 3.577986 14 H 4.271454 3.463605 4.468887 2.954553 3.708188 15 H 3.754085 4.280581 5.091488 3.899279 4.470366 16 C 3.972777 2.887659 3.578201 3.239641 4.112033 17 H 4.900439 2.953700 3.708452 3.461247 4.466667 18 H 4.429063 3.898605 4.470312 4.279902 5.091132 19 C 4.463807 2.316841 3.303202 1.481795 2.207407 20 C 5.052861 1.481750 2.206925 2.316916 3.303172 21 O 5.295530 2.310981 3.274178 2.311078 3.274433 22 O 5.011497 3.483440 4.440209 2.435397 2.811828 23 O 6.006673 2.435405 2.811117 3.483522 4.440036 11 12 13 14 15 11 H 0.000000 12 H 4.839431 0.000000 13 C 2.210615 3.525549 0.000000 14 H 2.496760 4.199295 1.079035 0.000000 15 H 2.566028 4.180440 1.084679 1.732059 0.000000 16 C 3.525477 2.210557 1.558562 2.198738 2.164658 17 H 4.198461 2.497313 2.198654 2.354695 2.881444 18 H 4.181173 2.565337 2.164672 2.881119 2.251591 19 C 2.967933 4.458294 2.915084 2.430575 3.909438 20 C 4.460412 2.965805 3.475132 3.363800 4.522030 21 O 4.035465 4.032656 3.189681 2.666160 4.204292 22 O 3.060928 5.569898 3.407965 2.692304 4.219500 23 O 5.572444 3.059162 4.314695 4.222119 5.282976 16 17 18 19 20 16 C 0.000000 17 H 1.079044 0.000000 18 H 1.084682 1.732028 0.000000 19 C 3.472375 3.358969 4.519461 0.000000 20 C 2.914999 2.429906 3.908602 2.290253 0.000000 21 O 3.187711 2.662100 4.201913 1.395786 1.395796 22 O 4.310795 4.215925 5.279228 1.191445 3.417125 23 O 3.409522 2.694466 4.219927 3.417143 1.191477 21 22 23 21 O 0.000000 22 O 2.266816 0.000000 23 O 2.266882 4.478643 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): 1.2051181 0.9038360 0.6878828 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 825.0000467395 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= 2.78D-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= 0.119276 0.000067 0.012007 Rot= 1.000000 0.000000 -0.000020 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) = -605.604281605 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 9.15D-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= 1.09D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-08 9.55D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.32D-11 8.97D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-13 6.33D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 473 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 0.001236951 -0.002237081 -0.001143634 2 6 -0.007457247 -0.001723329 -0.003361120 3 6 -0.007543214 0.001640392 -0.003335211 4 6 0.001306975 0.002354654 -0.001196169 5 1 0.000365787 -0.000049423 0.000357476 6 1 0.000353643 0.000005661 0.000358937 7 6 0.006086466 0.003536529 0.004569708 8 1 -0.000458472 -0.000349604 0.000019102 9 6 0.006123538 -0.003482388 0.004584724 10 1 -0.000495630 0.000331169 0.000060917 11 1 -0.000140291 0.000111484 -0.000045235 12 1 -0.000150913 -0.000101659 -0.000060255 13 6 0.000035740 0.000028962 -0.000018159 14 1 0.000042335 0.000013677 0.000149968 15 1 0.000132814 -0.000051073 -0.000209219 16 6 0.000035379 -0.000021685 -0.000000320 17 1 0.000058206 -0.000015428 0.000142922 18 1 0.000130651 0.000041354 -0.000211567 19 6 0.000449765 -0.000254793 0.000010551 20 6 0.000351701 0.000276123 0.000061153 21 8 0.000337716 0.000020362 -0.000677815 22 8 -0.000424609 0.000034247 -0.000023158 23 8 -0.000377293 -0.000108152 -0.000033599 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543214 RMS 0.002088754 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 = 0.000007808 at pt 43 Maximum DWI gradient std dev = 0.037194490 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 0.28054 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364701 0.691490 -0.651905 2 6 0 1.397959 1.354212 0.097151 3 6 0 1.401981 -1.352300 0.094326 4 6 0 2.366596 -0.685233 -0.653517 5 1 0 2.936634 1.230110 -1.382818 6 1 0 2.939901 -1.220560 -1.385773 7 6 0 -0.293383 0.700082 -1.111117 8 1 0 -0.037005 1.316565 -1.941968 9 6 0 -0.292331 -0.699259 -1.111918 10 1 0 -0.035132 -1.314502 -1.943428 11 1 0 1.297639 -2.416499 -0.008928 12 1 0 1.290893 2.418383 -0.003618 13 6 0 1.005895 -0.780258 1.447058 14 1 0 0.057598 -1.179832 1.771982 15 1 0 1.745822 -1.128033 2.159658 16 6 0 1.003000 0.778079 1.448535 17 1 0 0.053005 1.173402 1.773647 18 1 0 1.741123 1.127220 2.162324 19 6 0 -1.371101 -1.146605 -0.198997 20 6 0 -1.373402 1.144846 -0.198363 21 8 0 -1.903183 -0.001543 0.396372 22 8 0 -1.753267 -2.240692 0.078220 23 8 0 -1.757976 2.238048 0.078990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390998 0.000000 3 C 2.379237 2.706516 0.000000 4 C 1.376725 2.379306 1.390946 0.000000 5 H 1.073057 2.138511 3.347529 2.127289 0.000000 6 H 2.127287 3.347551 2.138515 1.073057 2.450674 7 C 2.697473 2.179091 2.922263 3.033806 3.284472 8 H 2.796994 2.493701 3.652398 3.382986 3.026987 9 C 3.034076 2.921587 2.179949 2.698189 3.771215 10 H 3.383967 3.652362 2.493824 2.797882 3.952306 11 H 3.348379 3.773537 1.074276 2.134349 4.227486 12 H 2.134362 1.074280 3.773590 3.348423 2.454108 13 C 2.901386 2.555763 1.521183 2.504586 3.972093 14 H 3.834031 3.320091 2.156766 3.385136 4.904021 15 H 3.405666 3.245995 2.105735 2.914684 4.419050 16 C 2.504711 1.521236 2.555696 2.901602 3.458298 17 H 3.385186 2.156904 3.319492 3.833843 4.275722 18 H 2.915235 2.105760 3.246483 3.406635 3.742708 19 C 4.188071 3.742925 2.796128 3.793393 5.060315 20 C 3.792710 2.794925 3.744883 4.188548 4.470638 21 O 4.449047 3.581221 3.583278 4.449799 5.301539 22 O 5.107684 4.780577 3.277970 4.464097 6.014671 23 O 4.463465 3.277411 4.782903 5.108251 5.019181 6 7 8 9 10 6 H 0.000000 7 C 3.770733 0.000000 8 H 3.950737 1.065878 0.000000 9 C 3.285434 1.399341 2.194931 0.000000 10 H 3.028304 2.194990 2.631068 1.065873 0.000000 11 H 2.454180 3.668684 4.410633 2.587181 2.594796 12 H 4.227468 2.586318 2.595094 3.668054 4.410854 13 C 3.458204 3.228589 4.119442 2.870594 3.586718 14 H 4.275599 3.459699 4.475977 2.944534 3.719006 15 H 3.742254 4.265950 5.096848 3.878289 4.476816 16 C 3.972335 2.870280 3.587072 3.227434 4.118498 17 H 4.903790 2.943787 3.719461 3.457254 4.473710 18 H 4.420196 3.877767 4.476918 4.265163 5.096497 19 C 4.471985 2.324584 3.299238 1.482325 2.203643 20 C 5.060599 1.482354 2.203543 2.324654 3.299182 21 O 5.302595 2.314359 3.269230 2.314431 3.269272 22 O 5.020933 3.491981 4.436304 2.434497 2.810138 23 O 6.014778 2.434487 2.809830 3.492012 4.436099 11 12 13 14 15 11 H 0.000000 12 H 4.834890 0.000000 13 C 2.209591 3.523775 0.000000 14 H 2.497736 4.197728 1.079121 0.000000 15 H 2.561987 4.178970 1.084545 1.732939 0.000000 16 C 3.523682 2.209576 1.558341 2.198139 2.165812 17 H 4.196913 2.498202 2.198056 2.353239 2.882922 18 H 4.179588 2.561467 2.165788 2.882553 2.255259 19 C 2.961575 4.453485 2.914416 2.434552 3.908812 20 C 4.455729 2.959441 3.474837 3.366622 4.522809 21 O 4.030080 4.027177 3.189526 2.669332 4.206352 22 O 3.057209 5.566021 3.408748 2.696940 4.220666 23 O 5.568601 3.055315 4.315179 4.224267 5.285478 16 17 18 19 20 16 C 0.000000 17 H 1.079106 0.000000 18 H 1.084536 1.732901 0.000000 19 C 3.472050 3.361821 4.520183 0.000000 20 C 2.914460 2.433984 3.908122 2.291452 0.000000 21 O 3.187595 2.665343 4.204005 1.395974 1.395917 22 O 4.311351 4.218191 5.281769 1.191606 3.417991 23 O 3.410301 2.699072 4.221127 3.418015 1.191601 21 22 23 21 O 0.000000 22 O 2.266602 0.000000 23 O 2.266623 4.478742 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): 1.2076246 0.9064398 0.6890084 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 825.5914997306 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= 2.81D-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= 0.000029 -0.000005 0.000002 Rot= 1.000000 0.000001 -0.000008 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) = -605.606533504 A.U. after 13 cycles NFock= 13 Conv=0.97D-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= 1.08D-02 2.75D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-06 1.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-08 1.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.77D-11 8.01D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.67D-13 5.76D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 472 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 0.002498315 -0.004428036 -0.002290462 2 6 -0.016055827 -0.003949691 -0.007685711 3 6 -0.016084833 0.003927290 -0.007669171 4 6 0.002484330 0.004449247 -0.002278467 5 1 0.000866710 -0.000010323 0.000754151 6 1 0.000866125 0.000010497 0.000756232 7 6 0.013279596 0.006874134 0.010294089 8 1 -0.000949062 -0.000472622 -0.000143199 9 6 0.013311299 -0.006864628 0.010292871 10 1 -0.000954386 0.000471465 -0.000141591 11 1 -0.000315018 0.000226507 -0.000125474 12 1 -0.000313566 -0.000224929 -0.000125587 13 6 0.000082931 0.000086716 0.000035401 14 1 0.000098461 0.000055637 0.000349898 15 1 0.000328757 -0.000132740 -0.000447888 16 6 0.000095638 -0.000087860 0.000037525 17 1 0.000100057 -0.000055035 0.000350695 18 1 0.000330572 0.000133371 -0.000447266 19 6 0.000784410 -0.000587292 0.000044195 20 6 0.000768666 0.000583814 0.000031476 21 8 0.000675709 -0.000000316 -0.001568694 22 8 -0.000953189 -0.000027069 -0.000016336 23 8 -0.000945697 0.000021864 -0.000006687 ------------------------------------------------------------------- Cartesian Forces: Max 0.016084833 RMS 0.004504987 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 = 0.000005215 at pt 46 Maximum DWI gradient std dev = 0.015919891 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 0.56104 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367481 0.686466 -0.654427 2 6 0 1.379986 1.349754 0.088503 3 6 0 1.383979 -1.347864 0.085696 4 6 0 2.369357 -0.680188 -0.656024 5 1 0 2.949042 1.230636 -1.373331 6 1 0 2.952313 -1.221078 -1.376272 7 6 0 -0.278598 0.707458 -1.099278 8 1 0 -0.048666 1.312993 -1.947233 9 6 0 -0.277515 -0.706625 -1.100083 10 1 0 -0.046850 -1.310942 -1.948702 11 1 0 1.293531 -2.414239 -0.010417 12 1 0 1.286809 2.416125 -0.005104 13 6 0 1.006009 -0.780149 1.447109 14 1 0 0.058877 -1.178981 1.776653 15 1 0 1.750391 -1.129939 2.153850 16 6 0 1.003126 0.777969 1.448588 17 1 0 0.054302 1.172557 1.778326 18 1 0 1.745709 1.129139 2.156524 19 6 0 -1.370260 -1.147222 -0.199006 20 6 0 -1.372575 1.145460 -0.198385 21 8 0 -1.902651 -0.001543 0.395049 22 8 0 -1.754095 -2.240769 0.078236 23 8 0 -1.758799 2.238121 0.079012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402512 0.000000 3 C 2.377720 2.697622 0.000000 4 C 1.366656 2.377780 1.402465 0.000000 5 H 1.072920 2.147809 3.350648 2.121748 0.000000 6 H 2.121748 3.350665 2.147812 1.072920 2.451718 7 C 2.683294 2.138754 2.897011 3.022201 3.281232 8 H 2.810987 2.487292 3.642173 3.389222 3.053261 9 C 3.022468 2.896332 2.139585 2.683993 3.773369 10 H 3.390248 3.642165 2.487450 2.811925 3.970647 11 H 3.344023 3.766285 1.074512 2.140360 4.228873 12 H 2.140371 1.074519 3.766337 3.344063 2.457732 13 C 2.901899 2.553850 1.522698 2.508361 3.971588 14 H 3.836625 3.315068 2.154936 3.391906 4.907311 15 H 3.400963 3.248343 2.111637 2.912179 4.410225 16 C 2.508487 1.522758 2.553759 2.902102 3.457560 17 H 3.391956 2.155072 3.314447 3.836431 4.279700 18 H 2.912731 2.111665 3.248803 3.401915 3.730708 19 C 4.188141 3.725776 2.776175 3.796277 5.068493 20 C 3.795611 2.775002 3.727727 4.188613 4.479300 21 O 4.450706 3.563100 3.565139 4.451445 5.308894 22 O 5.108119 4.765965 3.262643 4.469609 6.023055 23 O 4.468976 3.262094 4.768268 5.108667 5.028727 6 7 8 9 10 6 H 0.000000 7 C 3.772899 0.000000 8 H 3.969054 1.067037 0.000000 9 C 3.282184 1.414084 2.202019 0.000000 10 H 3.054624 2.202083 2.623935 1.067033 0.000000 11 H 2.457793 3.660902 4.409649 2.563495 2.602083 12 H 4.228859 2.562666 2.602357 3.660280 4.409903 13 C 3.457455 3.216718 4.124941 2.853249 3.594689 14 H 4.279564 3.455940 4.482056 2.934602 3.729190 15 H 3.730239 4.251549 5.101314 3.857419 4.482608 16 C 3.971820 2.852964 3.595012 3.215553 4.124024 17 H 4.907081 2.933895 3.729627 3.453501 4.479814 18 H 4.411356 3.856925 4.482678 4.250759 5.100994 19 C 4.480630 2.332821 3.294778 1.483293 2.199921 20 C 5.068784 1.483320 2.199834 2.332902 3.294702 21 O 5.309945 2.318026 3.263671 2.318109 3.263693 22 O 5.030470 3.500810 4.431730 2.433582 2.808512 23 O 6.023162 2.433575 2.808218 3.500856 4.431505 11 12 13 14 15 11 H 0.000000 12 H 4.830372 0.000000 13 C 2.208462 3.521922 0.000000 14 H 2.498770 4.196100 1.079224 0.000000 15 H 2.557773 4.177387 1.084408 1.733754 0.000000 16 C 3.521821 2.208449 1.558121 2.197473 2.167006 17 H 4.195283 2.499231 2.197387 2.351544 2.884307 18 H 4.177994 2.557255 2.166980 2.883942 2.259085 19 C 2.955788 4.449163 2.913948 2.438579 3.908286 20 C 4.451394 2.953688 3.474663 3.369400 4.523646 21 O 4.025058 4.022176 3.189571 2.672599 4.208489 22 O 3.053846 5.562436 3.409604 2.701644 4.221794 23 O 5.564996 3.051965 4.315762 4.226407 5.288024 16 17 18 19 20 16 C 0.000000 17 H 1.079210 0.000000 18 H 1.084400 1.733717 0.000000 19 C 3.471871 3.364609 4.521018 0.000000 20 C 2.914022 2.438052 3.907628 2.292683 0.000000 21 O 3.187652 2.668639 4.206158 1.396038 1.395980 22 O 4.311949 4.220356 5.284334 1.191653 3.418863 23 O 3.411160 2.703781 4.222259 3.418889 1.191649 21 22 23 21 O 0.000000 22 O 2.266401 0.000000 23 O 2.266422 4.478893 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): 1.2100443 0.9089601 0.6900487 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 826.1620873267 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= 2.84D-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= 0.000050 0.000000 0.000033 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) = -605.610491659 A.U. after 13 cycles NFock= 13 Conv=0.88D-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= 1.10D-01 8.61D-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= 1.08D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-06 1.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-08 1.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.01D-11 8.79D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-13 5.81D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 472 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 0.003827675 -0.006364942 -0.003533423 2 6 -0.024890195 -0.006142086 -0.012126609 3 6 -0.024924428 0.006111274 -0.012101942 4 6 0.003804831 0.006388974 -0.003513979 5 1 0.001424586 0.000039241 0.001201160 6 1 0.001425251 -0.000038459 0.001202811 7 6 0.020603204 0.010485344 0.016167859 8 1 -0.001363977 -0.000638712 -0.000307710 9 6 0.020643216 -0.010470476 0.016152093 10 1 -0.001370527 0.000638743 -0.000308440 11 1 -0.000458706 0.000317727 -0.000163278 12 1 -0.000455554 -0.000317915 -0.000162802 13 6 0.000185360 0.000152605 0.000034503 14 1 0.000153164 0.000107390 0.000556855 15 1 0.000515105 -0.000227885 -0.000698705 16 6 0.000197625 -0.000152026 0.000036241 17 1 0.000154764 -0.000107138 0.000557719 18 1 0.000516497 0.000229915 -0.000697938 19 6 0.001059180 -0.000904566 0.000156534 20 6 0.001044494 0.000901533 0.000142376 21 8 0.000915611 -0.000001687 -0.002545044 22 8 -0.001506610 -0.000071282 -0.000027979 23 8 -0.001500566 0.000064428 -0.000020302 ------------------------------------------------------------------- Cartesian Forces: Max 0.024924428 RMS 0.006986173 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 = 0.000003199 at pt 17 Maximum DWI gradient std dev = 0.008510172 at pt 12 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 0.84157 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370222 0.681904 -0.656952 2 6 0 1.362018 1.345327 0.079711 3 6 0 1.365987 -1.343459 0.076921 4 6 0 2.372081 -0.675609 -0.658536 5 1 0 2.961824 1.231492 -1.363217 6 1 0 2.965103 -1.221926 -1.366147 7 6 0 -0.263769 0.714880 -1.087416 8 1 0 -0.059557 1.308823 -1.951548 9 6 0 -0.262658 -0.714035 -1.088234 10 1 0 -0.057794 -1.306771 -1.953036 11 1 0 1.289612 -2.411912 -0.011755 12 1 0 1.282917 2.413796 -0.006437 13 6 0 1.006150 -0.780026 1.447100 14 1 0 0.060193 -1.178004 1.781436 15 1 0 1.754924 -1.131984 2.147874 16 6 0 1.003275 0.777847 1.448579 17 1 0 0.055629 1.171581 1.783115 18 1 0 1.750250 1.131203 2.150555 19 6 0 -1.369515 -1.147844 -0.198862 20 6 0 -1.371839 1.146080 -0.198250 21 8 0 -1.902199 -0.001544 0.393643 22 8 0 -1.754925 -2.240823 0.078219 23 8 0 -1.759627 2.238171 0.078998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413957 0.000000 3 C 2.376795 2.688790 0.000000 4 C 1.357516 2.376851 1.413912 0.000000 5 H 1.072777 2.157401 3.354261 2.116934 0.000000 6 H 2.116935 3.354277 2.157403 1.072777 2.453423 7 C 2.669137 2.098292 2.872028 3.010831 3.278324 8 H 2.823620 2.479561 3.630628 3.394513 3.079100 9 C 3.011097 2.871348 2.099106 2.669826 3.775974 10 H 3.395574 3.630640 2.479763 2.824605 3.988579 11 H 3.340014 3.759049 1.074844 2.145883 4.230501 12 H 2.145892 1.074851 3.759097 3.340051 2.461184 13 C 2.902579 2.552159 1.524575 2.512045 3.970988 14 H 3.839431 3.310259 2.153565 3.398631 4.910599 15 H 3.396444 3.250960 2.117745 2.909484 4.401180 16 C 2.512173 1.524641 2.552047 2.902775 3.456575 17 H 3.398684 2.153701 3.309617 3.839235 4.283569 18 H 2.910039 2.117774 3.251395 3.397386 3.718139 19 C 4.188490 3.708743 2.756318 3.799190 5.077151 20 C 3.798537 2.755165 3.710689 4.188956 4.488327 21 O 4.452463 3.545099 3.547123 4.453192 5.316546 22 O 5.108781 4.751400 3.247361 4.474917 6.031785 23 O 4.474286 3.246820 4.753687 5.109314 5.038401 6 7 8 9 10 6 H 0.000000 7 C 3.775516 0.000000 8 H 3.986973 1.068268 0.000000 9 C 3.279273 1.428916 2.208736 0.000000 10 H 3.080511 2.208800 2.615595 1.068264 0.000000 11 H 2.461242 3.653337 4.407598 2.539909 2.608719 12 H 4.230489 2.539107 2.608957 3.652727 4.407876 13 C 3.456462 3.204872 4.129144 2.835868 3.601439 14 H 4.283423 3.452285 4.487073 2.924809 3.738553 15 H 3.717656 4.237113 5.104424 3.836368 4.487089 16 C 3.971215 2.835601 3.601724 3.203704 4.128255 17 H 4.910374 2.924131 3.738959 3.449856 4.484855 18 H 4.402303 3.835889 4.487115 4.236326 5.104135 19 C 4.489650 2.341355 3.289850 1.484690 2.196132 20 C 5.077450 1.484711 2.196047 2.341448 3.289751 21 O 5.317596 2.321907 3.257655 2.322003 3.257660 22 O 5.040140 3.509762 4.426535 2.432808 2.806902 23 O 6.031898 2.432803 2.806608 3.509824 4.426286 11 12 13 14 15 11 H 0.000000 12 H 4.825716 0.000000 13 C 2.207184 3.519924 0.000000 14 H 2.499907 4.194350 1.079353 0.000000 15 H 2.553181 4.175692 1.084261 1.734505 0.000000 16 C 3.519820 2.207170 1.557876 2.196714 2.168281 17 H 4.193531 2.500366 2.196626 2.349591 2.885665 18 H 4.176295 2.552657 2.168255 2.885305 2.263193 19 C 2.950226 4.444963 2.913463 2.442653 3.907626 20 C 4.447180 2.948156 3.474463 3.372127 4.524436 21 O 4.020184 4.017324 3.189717 2.676006 4.210673 22 O 3.050668 5.558878 3.410470 2.706508 4.222800 23 O 5.561418 3.048805 4.316334 4.228510 5.290582 16 17 18 19 20 16 C 0.000000 17 H 1.079339 0.000000 18 H 1.084252 1.734469 0.000000 19 C 3.471668 3.367344 4.521808 0.000000 20 C 2.913556 2.442156 3.906987 2.293925 0.000000 21 O 3.187807 2.672068 4.208353 1.396001 1.395944 22 O 4.312531 4.222474 5.286907 1.191603 3.419693 23 O 3.412026 2.708650 4.223264 3.419721 1.191600 21 22 23 21 O 0.000000 22 O 2.266176 0.000000 23 O 2.266198 4.478997 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): 1.2124601 0.9114407 0.6910319 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 826.7348831597 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= 0.000076 0.000000 0.000064 Rot= 1.000000 0.000000 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) = -605.616090166 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 8.11D-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= 1.08D-02 2.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.45D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.31D-11 1.02D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.89D-13 6.12D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 472 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 0.004883380 -0.007517769 -0.004604542 2 6 -0.032806551 -0.008127006 -0.016367089 3 6 -0.032851047 0.008086174 -0.016334817 4 6 0.004856762 0.007546359 -0.004582115 5 1 0.001952751 0.000118484 0.001665701 6 1 0.001953884 -0.000117497 0.001667449 7 6 0.027295334 0.013624741 0.021587290 8 1 -0.001622555 -0.000835846 -0.000353258 9 6 0.027345487 -0.013604246 0.021560468 10 1 -0.001631403 0.000836791 -0.000355338 11 1 -0.000607905 0.000418018 -0.000210725 12 1 -0.000603663 -0.000418481 -0.000210241 13 6 0.000243013 0.000233613 -0.000107956 14 1 0.000208631 0.000161824 0.000760041 15 1 0.000687526 -0.000326461 -0.000963560 16 6 0.000254877 -0.000231435 -0.000106504 17 1 0.000210190 -0.000161798 0.000760849 18 1 0.000688594 0.000329790 -0.000962431 19 6 0.001317051 -0.001172832 0.000494488 20 6 0.001301325 0.001169231 0.000478849 21 8 0.001000789 -0.000002833 -0.003593107 22 8 -0.002040956 -0.000059716 -0.000114822 23 8 -0.002035512 0.000050895 -0.000108629 ------------------------------------------------------------------- Cartesian Forces: Max 0.032851047 RMS 0.009226522 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 = 0.000006686 at pt 27 Maximum DWI gradient std dev = 0.006027258 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 1.12210 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372824 0.677918 -0.659425 2 6 0 1.344110 1.340877 0.070685 3 6 0 1.348054 -1.339031 0.067913 4 6 0 2.374670 -0.671608 -0.660997 5 1 0 2.974935 1.232713 -1.352403 6 1 0 2.978223 -1.223140 -1.355324 7 6 0 -0.248856 0.722174 -1.075455 8 1 0 -0.069266 1.304114 -1.954669 9 6 0 -0.247719 -0.721318 -1.076288 10 1 0 -0.067560 -1.302055 -1.956177 11 1 0 1.285543 -2.409406 -0.013190 12 1 0 1.278875 2.411287 -0.007869 13 6 0 1.006271 -0.779884 1.446974 14 1 0 0.061565 -1.176921 1.786421 15 1 0 1.759508 -1.134187 2.141503 16 6 0 1.003401 0.777707 1.448455 17 1 0 0.057011 1.170498 1.788105 18 1 0 1.754839 1.133430 2.144191 19 6 0 -1.368783 -1.148462 -0.198512 20 6 0 -1.371116 1.146695 -0.197909 21 8 0 -1.901838 -0.001546 0.392122 22 8 0 -1.755778 -2.240845 0.078154 23 8 0 -1.760478 2.238189 0.078935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425071 0.000000 3 C 2.376396 2.679913 0.000000 4 C 1.349529 2.376449 1.425028 0.000000 5 H 1.072638 2.167134 3.358260 2.113008 0.000000 6 H 2.113008 3.358275 2.167137 1.072638 2.455857 7 C 2.654854 2.057662 2.847100 2.999549 3.275695 8 H 2.834357 2.470029 3.617437 3.398513 3.104026 9 C 2.999813 2.846421 2.058460 2.655534 3.778885 10 H 3.399608 3.617468 2.470277 2.835391 4.005792 11 H 3.336371 3.751678 1.075261 2.150766 4.232324 12 H 2.150772 1.075269 3.751722 3.336403 2.464433 13 C 2.903373 2.550673 1.526851 2.515509 3.970226 14 H 3.842461 3.305749 2.152813 3.405239 4.913886 15 H 3.391914 3.253733 2.123919 2.906271 4.391680 16 C 2.515638 1.526922 2.550542 2.903563 3.455254 17 H 3.405294 2.152947 3.305086 3.842265 4.287300 18 H 2.906830 2.123949 3.254146 3.392850 3.704681 19 C 4.189001 3.691756 2.736513 3.801937 5.086192 20 C 3.801294 2.735379 3.693695 4.189462 4.497601 21 O 4.454230 3.527265 3.529275 4.454949 5.324441 22 O 5.109654 4.736886 3.232205 4.479894 6.040840 23 O 4.479265 3.231672 4.739156 5.110174 5.048153 6 7 8 9 10 6 H 0.000000 7 C 3.778440 0.000000 8 H 4.004175 1.069544 0.000000 9 C 3.276642 1.443493 2.214898 0.000000 10 H 3.105486 2.214960 2.606170 1.069541 0.000000 11 H 2.464490 3.645488 4.403984 2.516090 2.613869 12 H 4.232314 2.515314 2.614067 3.644890 4.404282 13 C 3.455133 3.192831 4.131707 2.818293 3.606552 14 H 4.287142 3.448660 4.490924 2.915190 3.746915 15 H 3.704183 4.222371 5.105717 3.814918 4.489692 16 C 3.970451 2.818040 3.606795 3.191661 4.130845 17 H 4.913667 2.914536 3.747286 3.446240 4.488728 18 H 4.392800 3.814452 4.489671 4.221588 5.105462 19 C 4.498917 2.350009 3.284503 1.486516 2.192296 20 C 5.086499 1.486530 2.192214 2.350116 3.284379 21 O 5.325491 2.325919 3.251230 2.326029 3.251217 22 O 5.049886 3.518680 4.420794 2.432271 2.805336 23 O 6.040959 2.432266 2.805038 3.518759 4.420519 11 12 13 14 15 11 H 0.000000 12 H 4.820701 0.000000 13 C 2.205769 3.517734 0.000000 14 H 2.501148 4.192440 1.079505 0.000000 15 H 2.548240 4.173870 1.084097 1.735200 0.000000 16 C 3.517627 2.205753 1.557594 2.195870 2.169643 17 H 4.191619 2.501605 2.195781 2.347424 2.887033 18 H 4.174472 2.547709 2.169616 2.886676 2.267623 19 C 2.944448 4.440523 2.912792 2.446766 3.906671 20 C 4.442726 2.942407 3.474092 3.374808 4.525049 21 O 4.015155 4.012317 3.189926 2.679651 4.212917 22 O 3.047358 5.555074 3.411304 2.711613 4.223664 23 O 5.557596 3.045515 4.316850 4.230642 5.293147 16 17 18 19 20 16 C 0.000000 17 H 1.079491 0.000000 18 H 1.084088 1.735163 0.000000 19 C 3.471294 3.370031 4.522422 0.000000 20 C 2.912901 2.446295 3.906046 2.295158 0.000000 21 O 3.188023 2.675732 4.210606 1.395855 1.395800 22 O 4.313056 4.224618 5.289487 1.191474 3.420468 23 O 3.412861 2.713760 4.224125 3.420498 1.191472 21 22 23 21 O 0.000000 22 O 2.265915 0.000000 23 O 2.265939 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): 1.2149386 0.9139291 0.6919796 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 827.3310911681 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= 0.000106 0.000000 0.000095 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) = -605.623092151 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 7.48D-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= 1.08D-02 2.29D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.89D-11 1.13D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.41D-13 6.50D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 472 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 0.005463276 -0.007764968 -0.005347954 2 6 -0.039071856 -0.009808909 -0.020132372 3 6 -0.039128237 0.009761594 -0.020095400 4 6 0.005435310 0.007796426 -0.005324703 5 1 0.002398001 0.000218841 0.002114295 6 1 0.002399518 -0.000217823 0.002116058 7 6 0.032821691 0.015809195 0.026191527 8 1 -0.001673888 -0.001033336 -0.000259819 9 6 0.032881386 -0.015784735 0.026157060 10 1 -0.001684683 0.001035308 -0.000262664 11 1 -0.000783844 0.000527197 -0.000289543 12 1 -0.000778645 -0.000527918 -0.000289191 13 6 0.000205019 0.000325727 -0.000439101 14 1 0.000262904 0.000210053 0.000948602 15 1 0.000841513 -0.000420138 -0.001239756 16 6 0.000216717 -0.000321803 -0.000437882 17 1 0.000264393 -0.000210149 0.000949245 18 1 0.000842236 0.000424721 -0.001238193 19 6 0.001639256 -0.001361889 0.001063049 20 6 0.001622358 0.001357531 0.001045696 21 8 0.000902889 -0.000004128 -0.004665812 22 8 -0.002540249 0.000007976 -0.000284034 23 8 -0.002535067 -0.000018772 -0.000279107 ------------------------------------------------------------------- Cartesian Forces: Max 0.039128237 RMS 0.011038962 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 = 0.000008092 at pt 28 Maximum DWI gradient std dev = 0.004594827 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 1.40262 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375213 0.674545 -0.661807 2 6 0 1.326317 1.336373 0.061383 3 6 0 1.330234 -1.334549 0.058627 4 6 0 2.377046 -0.668221 -0.663369 5 1 0 2.988299 1.234312 -1.340825 6 1 0 2.991596 -1.224733 -1.343738 7 6 0 -0.233856 0.729208 -1.063336 8 1 0 -0.077458 1.298947 -1.956426 9 6 0 -0.232691 -0.728340 -1.064184 10 1 0 -0.075810 -1.296878 -1.957954 11 1 0 1.281049 -2.406649 -0.014930 12 1 0 1.274408 2.408526 -0.009607 13 6 0 1.006338 -0.779721 1.446681 14 1 0 0.063021 -1.175770 1.791647 15 1 0 1.764209 -1.136544 2.134564 16 6 0 1.003473 0.777546 1.448162 17 1 0 0.058474 1.169346 1.793333 18 1 0 1.759543 1.135813 2.137261 19 6 0 -1.367994 -1.149063 -0.197919 20 6 0 -1.370333 1.147295 -0.197323 21 8 0 -1.901586 -0.001547 0.390460 22 8 0 -1.756669 -2.240830 0.078029 23 8 0 -1.761367 2.238171 0.078812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435689 0.000000 3 C 2.376439 2.670926 0.000000 4 C 1.342768 2.376488 1.435648 0.000000 5 H 1.072511 2.176876 3.362542 2.110026 0.000000 6 H 2.110027 3.362556 2.176881 1.072511 2.459049 7 C 2.640351 2.016875 2.822104 2.988242 3.273288 8 H 2.842800 2.458361 3.602408 3.400933 3.127621 9 C 2.988504 2.821427 2.017655 2.641022 3.781972 10 H 3.402061 3.602457 2.458654 2.843882 4.022006 11 H 3.333076 3.744073 1.075745 2.154951 4.234300 12 H 2.154954 1.075753 3.744113 3.333104 2.467457 13 C 2.904209 2.549371 1.529522 2.518647 3.969218 14 H 3.845689 3.301604 2.152765 3.411659 4.917125 15 H 3.387190 3.256555 2.130036 2.902296 4.381516 16 C 2.518779 1.529599 2.549221 2.904395 3.453494 17 H 3.411718 2.152899 3.300919 3.845492 4.290809 18 H 2.902861 2.130066 3.256949 3.388123 3.690072 19 C 4.189550 3.674771 2.716736 3.804363 5.095488 20 C 3.803729 2.715622 3.676700 4.190006 4.506977 21 O 4.455937 3.509655 3.511648 4.456647 5.332511 22 O 5.110696 4.722443 3.217249 4.484459 6.050164 23 O 4.483831 3.216728 4.724694 5.111205 5.057908 6 7 8 9 10 6 H 0.000000 7 C 3.781541 0.000000 8 H 4.020379 1.070829 0.000000 9 C 3.274231 1.457549 2.220380 0.000000 10 H 3.129129 2.220438 2.595826 1.070828 0.000000 11 H 2.467515 3.636989 4.398453 2.491799 2.616868 12 H 4.234290 2.491047 2.617024 3.636401 4.398768 13 C 3.453365 3.180430 4.132386 2.800407 3.609714 14 H 4.290639 3.444996 4.493552 2.905755 3.754124 15 H 3.689558 4.207120 5.104856 3.792919 4.489998 16 C 3.969441 2.800168 3.609916 3.179258 4.131551 17 H 4.916913 2.905122 3.754460 3.442586 4.491375 18 H 4.382635 3.792465 4.489929 4.206343 5.104635 19 C 4.508287 2.358626 3.278808 1.488736 2.188450 20 C 5.095804 1.488743 2.188371 2.358746 3.278658 21 O 5.333560 2.329988 3.244472 2.330113 3.244440 22 O 5.059634 3.527435 4.414610 2.432033 2.803848 23 O 6.050290 2.432028 2.803549 3.527532 4.414306 11 12 13 14 15 11 H 0.000000 12 H 4.815182 0.000000 13 C 2.204239 3.515331 0.000000 14 H 2.502473 4.190363 1.079676 0.000000 15 H 2.543017 4.171917 1.083916 1.735849 0.000000 16 C 3.515221 2.204221 1.557270 2.194965 2.171084 17 H 4.189539 2.502929 2.194874 2.345120 2.888442 18 H 4.172520 2.542478 2.171057 2.888088 2.272363 19 C 2.938100 4.435559 2.911799 2.450895 3.905295 20 C 4.437748 2.936086 3.473428 3.377445 4.525370 21 O 4.009740 4.006925 3.190169 2.683618 4.215231 22 O 3.043660 5.550822 3.412075 2.717004 4.224378 23 O 5.553326 3.041837 4.317282 4.232870 5.295706 16 17 18 19 20 16 C 0.000000 17 H 1.079663 0.000000 18 H 1.083908 1.735813 0.000000 19 C 3.470628 3.372672 4.522744 0.000000 20 C 2.911922 2.450447 3.904682 2.296359 0.000000 21 O 3.188273 2.679717 4.212929 1.395601 1.395548 22 O 4.313495 4.226856 5.292061 1.191290 3.421179 23 O 3.413632 2.719153 4.224833 3.421210 1.191289 21 22 23 21 O 0.000000 22 O 2.265613 0.000000 23 O 2.265639 4.479004 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): 1.2175341 0.9164621 0.6929089 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 827.9679784340 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= 0.000137 0.000000 0.000123 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) = -605.631179223 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 6.87D-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= 1.08D-02 2.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-06 1.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-08 1.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 8.15D-11 1.13D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.70D-13 6.49D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 472 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 0.005542998 -0.007288068 -0.005739033 2 6 -0.043449643 -0.011132408 -0.023235560 3 6 -0.043518556 0.011082544 -0.023196976 4 6 0.005515468 0.007320311 -0.005716656 5 1 0.002734125 0.000327407 0.002525753 6 1 0.002735906 -0.000326541 0.002527443 7 6 0.036949265 0.016918402 0.029843946 8 1 -0.001523767 -0.001204965 -0.000050346 9 6 0.037016718 -0.016891792 0.029805305 10 1 -0.001535818 0.001207939 -0.000053473 11 1 -0.000989477 0.000637880 -0.000404357 12 1 -0.000983387 -0.000638832 -0.000404198 13 6 0.000069383 0.000417012 -0.000963404 14 1 0.000315380 0.000244511 0.001110571 15 1 0.000973250 -0.000500117 -0.001517116 16 6 0.000081132 -0.000411088 -0.000962223 17 1 0.000316760 -0.000244606 0.001110991 18 1 0.000973641 0.000505865 -0.001515062 19 6 0.002071368 -0.001461428 0.001804718 20 6 0.002053363 0.001456310 0.001785783 21 8 0.000631489 -0.000005508 -0.005715987 22 8 -0.002992390 0.000119393 -0.000521914 23 8 -0.002987208 -0.000132223 -0.000518205 ------------------------------------------------------------------- Cartesian Forces: Max 0.043518556 RMS 0.012363671 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 = 0.000008084 at pt 19 Maximum DWI gradient std dev = 0.003597535 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 1.68315 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377336 0.671761 -0.664073 2 6 0 1.308690 1.331806 0.051799 3 6 0 1.312578 -1.330001 0.049058 4 6 0 2.379159 -0.665425 -0.665626 5 1 0 3.001836 1.236279 -1.328423 6 1 0 3.005143 -1.226696 -1.331329 7 6 0 -0.218792 0.735884 -1.051017 8 1 0 -0.083886 1.293415 -1.956737 9 6 0 -0.217600 -0.735006 -1.051881 10 1 0 -0.082294 -1.291331 -1.958284 11 1 0 1.275930 -2.403608 -0.017131 12 1 0 1.269319 2.405480 -0.011807 13 6 0 1.006330 -0.779538 1.446173 14 1 0 0.064588 -1.174596 1.797111 15 1 0 1.769068 -1.139030 2.126944 16 6 0 1.003469 0.777366 1.447654 17 1 0 0.060047 1.168172 1.798799 18 1 0 1.764403 1.138329 2.129652 19 6 0 -1.367081 -1.149639 -0.197060 20 6 0 -1.369428 1.147869 -0.196472 21 8 0 -1.901457 -0.001549 0.388637 22 8 0 -1.757607 -2.240777 0.077837 23 8 0 -1.762304 2.238114 0.078621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445730 0.000000 3 C 2.376829 2.661811 0.000000 4 C 1.337188 2.376875 1.445693 0.000000 5 H 1.072401 2.186523 3.367023 2.107963 0.000000 6 H 2.107964 3.367036 2.186531 1.072400 2.462980 7 C 2.625589 1.975988 2.796988 2.976834 3.271054 8 H 2.848692 2.444374 3.585476 3.401560 3.149560 9 C 2.977092 2.796316 1.976747 2.626249 3.785130 10 H 3.402718 3.585543 2.444706 2.849820 4.037004 11 H 3.330093 3.736193 1.076269 2.158457 4.236392 12 H 2.158456 1.076277 3.736228 3.330117 2.470248 13 C 2.905007 2.548230 1.532556 2.521384 3.967865 14 H 3.849060 3.297871 2.153443 3.417831 4.920235 15 H 3.382119 3.259326 2.135992 2.897405 4.370512 16 C 2.521518 1.532636 2.548061 2.905188 3.451185 17 H 3.417893 2.153577 3.297165 3.848863 4.293982 18 H 2.897977 2.136019 3.259704 3.383050 3.674115 19 C 4.190019 3.657766 2.696976 3.806354 5.104903 20 C 3.805729 2.695884 3.659684 4.190471 4.516313 21 O 4.457534 3.492326 3.494298 4.458236 5.340674 22 O 5.111855 4.708100 3.202558 4.488575 6.059686 23 O 4.487948 3.202049 4.710331 5.112353 5.067591 6 7 8 9 10 6 H 0.000000 7 C 3.784713 0.000000 8 H 4.035368 1.072086 0.000000 9 C 3.271990 1.470891 2.225114 0.000000 10 H 3.151114 2.225166 2.584746 1.072087 0.000000 11 H 2.470307 3.627605 4.390802 2.466895 2.617252 12 H 4.236382 2.466168 2.617367 3.627028 4.391132 13 C 3.451047 3.167552 4.131041 2.782132 3.610728 14 H 4.293800 3.441231 4.494941 2.896484 3.760078 15 H 3.673584 4.191220 5.101635 3.770280 4.487741 16 C 3.968087 2.781906 3.610890 3.166378 4.130230 17 H 4.920029 2.895872 3.760379 3.438829 4.492781 18 H 4.371632 3.769838 4.487627 4.190449 5.101446 19 C 4.517616 2.367068 3.272853 1.491291 2.184642 20 C 5.105226 1.491289 2.184568 2.367203 3.272673 21 O 5.341722 2.334046 3.237479 2.334186 3.237426 22 O 5.069310 3.535926 4.408100 2.432125 2.802483 23 O 6.059820 2.432120 2.802182 3.536041 4.407765 11 12 13 14 15 11 H 0.000000 12 H 4.809096 0.000000 13 C 2.202622 3.512722 0.000000 14 H 2.503855 4.188139 1.079864 0.000000 15 H 2.537597 4.169839 1.083722 1.736465 0.000000 16 C 3.512609 2.202603 1.556908 2.194032 2.172591 17 H 4.187312 2.504309 2.193940 2.342773 2.889917 18 H 4.170443 2.537051 2.172564 2.889564 2.277366 19 C 2.930924 4.429876 2.910372 2.454998 3.903401 20 C 4.432050 2.928938 3.472378 3.380032 4.525299 21 O 4.003788 4.000996 3.190435 2.687968 4.217621 22 O 3.039388 5.545992 3.412757 2.722690 4.224941 23 O 5.548478 3.037586 4.317610 4.235249 5.298238 16 17 18 19 20 16 C 0.000000 17 H 1.079851 0.000000 18 H 1.083714 1.736429 0.000000 19 C 3.469574 3.375262 4.522674 0.000000 20 C 2.910509 2.454570 3.902799 2.297510 0.000000 21 O 3.188545 2.684083 4.215327 1.395245 1.395195 22 O 4.313831 4.229245 5.294607 1.191075 3.421820 23 O 3.414314 2.724840 4.225390 3.421852 1.191076 21 22 23 21 O 0.000000 22 O 2.265267 0.000000 23 O 2.265295 4.478894 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): 1.2202884 0.9190660 0.6938324 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 828.6587786857 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= 0.000168 0.000000 0.000149 Rot= 1.000000 0.000000 0.000022 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) = -605.640023406 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 6.22D-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= 1.07D-02 2.23D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 1.35D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.97D-11 1.06D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.56D-13 6.76D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.005201505 -0.006374778 -0.005826688 2 6 -0.046014346 -0.012072655 -0.025571332 3 6 -0.046095661 0.012023762 -0.025533972 4 6 0.005175319 0.006405939 -0.005806270 5 1 0.002955662 0.000431534 0.002888728 6 1 0.002957559 -0.000431004 0.002890274 7 6 0.039652443 0.017055200 0.032543676 8 1 -0.001214199 -0.001335113 0.000232221 9 6 0.039725397 -0.017028104 0.032504031 10 1 -0.001226705 0.001338947 0.000229219 11 1 -0.001213946 0.000739456 -0.000547810 12 1 -0.001207003 -0.000740572 -0.000547833 13 6 -0.000136475 0.000494443 -0.001655586 14 1 0.000365869 0.000260881 0.001236063 15 1 0.001079671 -0.000559498 -0.001782031 16 6 -0.000124461 -0.000486218 -0.001654122 17 1 0.000367095 -0.000260844 0.001236236 18 1 0.001079773 0.000566270 -0.001779439 19 6 0.002620045 -0.001479066 0.002641118 20 6 0.002601019 0.001473247 0.002620919 21 8 0.000219715 -0.000006903 -0.006706217 22 8 -0.003386829 0.000259711 -0.000806826 23 8 -0.003381447 -0.000274634 -0.000804359 ------------------------------------------------------------------- Cartesian Forces: Max 0.046095661 RMS 0.013217339 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 = 0.000007490 at pt 29 Maximum DWI gradient std dev = 0.002978277 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 1.96367 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379161 0.669510 -0.666212 2 6 0 1.291276 1.327180 0.041957 3 6 0 1.295132 -1.325393 0.039230 4 6 0 2.380974 -0.663163 -0.667758 5 1 0 3.015470 1.238592 -1.315135 6 1 0 3.018786 -1.229007 -1.318035 7 6 0 -0.203703 0.742137 -1.038469 8 1 0 -0.088393 1.287601 -1.955591 9 6 0 -0.202482 -0.741248 -1.039347 10 1 0 -0.086856 -1.285500 -1.957153 11 1 0 1.270054 -2.400285 -0.019903 12 1 0 1.263476 2.402152 -0.014579 13 6 0 1.006237 -0.779340 1.445406 14 1 0 0.066291 -1.173450 1.802781 15 1 0 1.774106 -1.141609 2.118570 16 6 0 1.003381 0.777171 1.446888 17 1 0 0.061755 1.167027 1.804470 18 1 0 1.769441 1.140939 2.121291 19 6 0 -1.365992 -1.150184 -0.195922 20 6 0 -1.368346 1.148411 -0.195341 21 8 0 -1.901464 -0.001551 0.386637 22 8 0 -1.758601 -2.240683 0.077569 23 8 0 -1.763296 2.238015 0.078354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455173 0.000000 3 C 2.377479 2.652577 0.000000 4 C 1.332675 2.377520 1.455141 0.000000 5 H 1.072308 2.195994 3.371630 2.106740 0.000000 6 H 2.106741 3.371640 2.196006 1.072308 2.467603 7 C 2.610562 1.935086 2.771753 2.965273 3.268958 8 H 2.851904 2.428014 3.566677 3.400260 3.169630 9 C 2.965527 2.771088 1.935820 2.611211 3.788277 10 H 3.401445 3.566761 2.428379 2.853073 4.050636 11 H 3.327382 3.728038 1.076809 2.161354 4.238576 12 H 2.161349 1.076817 3.728068 3.327402 2.472812 13 C 2.905687 2.547222 1.535892 2.523660 3.966062 14 H 3.852506 3.294577 2.154821 3.423699 4.923109 15 H 3.376574 3.261957 2.141693 2.891509 4.358517 16 C 2.523797 1.535976 2.547037 2.905865 3.448214 17 H 3.423765 2.154953 3.293850 3.852308 4.296683 18 H 2.892089 2.141718 3.262322 3.377507 3.656658 19 C 4.190302 3.640740 2.677232 3.807830 5.114303 20 C 3.807214 2.676165 3.642642 4.190749 4.525474 21 O 4.458987 3.475330 3.477280 4.459681 5.348852 22 O 5.113073 4.693897 3.188183 4.492234 6.069328 23 O 4.491608 3.187689 4.696104 5.113560 5.077131 6 7 8 9 10 6 H 0.000000 7 C 3.787875 0.000000 8 H 4.048994 1.073285 0.000000 9 C 3.269885 1.483386 2.229069 0.000000 10 H 3.171226 2.229112 2.573102 1.073288 0.000000 11 H 2.472873 3.617215 4.380955 2.441318 2.614745 12 H 4.238564 2.440618 2.614824 3.616649 4.381298 13 C 3.448066 3.154121 4.127619 2.763413 3.609495 14 H 4.296488 3.437306 4.495115 2.887340 3.764720 15 H 3.656107 4.174580 5.095954 3.746950 4.482790 16 C 3.966283 2.763200 3.609622 3.152946 4.126829 17 H 4.922910 2.886746 3.764988 3.434913 4.492969 18 H 4.359641 3.746521 4.482636 4.173816 5.095797 19 C 4.526768 2.375222 3.266724 1.494105 2.180925 20 C 5.114634 1.494094 2.180856 2.375373 3.266514 21 O 5.349899 2.338032 3.230351 2.338188 3.230275 22 O 5.078841 3.544075 4.401378 2.432553 2.801286 23 O 6.069469 2.432546 2.800985 3.544208 4.401011 11 12 13 14 15 11 H 0.000000 12 H 4.802445 0.000000 13 C 2.200952 3.509932 0.000000 14 H 2.505264 4.185807 1.080064 0.000000 15 H 2.532074 4.167650 1.083518 1.737058 0.000000 16 C 3.509817 2.200931 1.556515 2.193108 2.174141 17 H 4.184977 2.505715 2.193016 2.340482 2.891471 18 H 4.168257 2.531521 2.174114 2.891118 2.282554 19 C 2.922751 4.423356 2.908427 2.459022 3.900918 20 C 4.425514 2.920793 3.470867 3.382561 4.524752 21 O 3.997215 3.994447 3.190717 2.692744 4.220088 22 O 3.034423 5.540520 3.413331 2.728658 4.225360 23 O 5.542986 3.032644 4.317821 4.237822 5.300713 16 17 18 19 20 16 C 0.000000 17 H 1.080052 0.000000 18 H 1.083510 1.737023 0.000000 19 C 3.468061 3.377794 4.522130 0.000000 20 C 2.908578 2.458613 3.900326 2.298596 0.000000 21 O 3.188835 2.688876 4.217802 1.394798 1.394749 22 O 4.314050 4.231828 5.297098 1.190852 3.422388 23 O 3.414887 2.730807 4.225802 3.422422 1.190854 21 22 23 21 O 0.000000 22 O 2.264872 0.000000 23 O 2.264903 4.478701 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): 1.2232327 0.9217592 0.6947592 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 829.4136672826 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= 0.000200 0.000001 0.000172 Rot= 1.000000 0.000000 0.000028 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) = -605.649321508 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 5.59D-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= 1.07D-02 2.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 1.28D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 1.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-08 1.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.60D-11 9.88D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-13 6.02D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 471 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 0.004550689 -0.005281091 -0.005680676 2 6 -0.046960826 -0.012623189 -0.027090518 3 6 -0.047053787 0.012578126 -0.027056801 4 6 0.004525983 0.005309711 -0.005662789 5 1 0.003068504 0.000521038 0.003197096 6 1 0.003070356 -0.000521016 0.003198452 7 6 0.041004815 0.016404639 0.034338728 8 1 -0.000802329 -0.001418758 0.000543060 9 6 0.041080957 -0.016378448 0.034300819 10 1 -0.000814527 0.001423217 0.000540491 11 1 -0.001439275 0.000822052 -0.000706442 12 1 -0.001431506 -0.000823233 -0.000706577 13 6 -0.000374940 0.000547827 -0.002474577 14 1 0.000413927 0.000258191 0.001318592 15 1 0.001158462 -0.000594071 -0.002020763 16 6 -0.000362452 -0.000536992 -0.002472425 17 1 0.000414962 -0.000257897 0.001318524 18 1 0.001158343 0.000601677 -0.002017604 19 6 0.003262382 -0.001432427 0.003499120 20 6 0.003242427 0.001425959 0.003478035 21 8 -0.000290426 -0.000008264 -0.007610121 22 8 -0.003713730 0.000416885 -0.001117405 23 8 -0.003708010 -0.000433936 -0.001116219 ------------------------------------------------------------------- Cartesian Forces: Max 0.047053787 RMS 0.013644257 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 = 0.000006817 at pt 67 Maximum DWI gradient std dev = 0.002533029 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 2.24419 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380668 0.667719 -0.668222 2 6 0 1.274118 1.322511 0.031897 3 6 0 1.277937 -1.320739 0.029180 4 6 0 2.382472 -0.661362 -0.669761 5 1 0 3.029134 1.241216 -1.300893 6 1 0 3.032458 -1.231631 -1.303789 7 6 0 -0.188637 0.747918 -1.025670 8 1 0 -0.090912 1.281575 -1.953030 9 6 0 -0.187388 -0.747021 -1.026562 10 1 0 -0.089426 -1.279454 -1.954604 11 1 0 1.263344 -2.396704 -0.023318 12 1 0 1.256801 2.398567 -0.017995 13 6 0 1.006058 -0.779131 1.444337 14 1 0 0.068158 -1.172377 1.808610 15 1 0 1.779331 -1.144233 2.109398 16 6 0 1.003207 0.776967 1.445820 17 1 0 0.063626 1.165956 1.810297 18 1 0 1.774665 1.143599 2.112134 19 6 0 -1.364678 -1.150693 -0.194495 20 6 0 -1.367040 1.148918 -0.193922 21 8 0 -1.901620 -0.001553 0.384441 22 8 0 -1.759655 -2.240546 0.077220 23 8 0 -1.764348 2.237873 0.078004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464026 0.000000 3 C 2.378309 2.643254 0.000000 4 C 1.329083 2.378345 1.463999 0.000000 5 H 1.072231 2.205226 3.376300 2.106253 0.000000 6 H 2.106254 3.376308 2.205242 1.072231 2.472851 7 C 2.595290 1.894269 2.746433 2.953531 3.266977 8 H 2.852413 2.409339 3.546117 3.396971 3.187726 9 C 2.953779 2.745778 1.894973 2.595925 3.791353 10 H 3.398180 3.546217 2.409728 2.853619 4.062823 11 H 3.324906 3.719640 1.077343 2.163734 4.240834 12 H 2.163725 1.077351 3.719665 3.324921 2.475167 13 C 2.906171 2.546319 1.539456 2.525429 3.963701 14 H 3.855950 3.291734 2.156837 3.429214 4.925629 15 H 3.370452 3.264365 2.147057 2.884557 4.345395 16 C 2.525570 1.539542 2.546118 2.906345 3.444465 17 H 3.429283 2.156968 3.290985 3.855753 4.298768 18 H 2.885147 2.147078 3.264720 3.371387 3.637578 19 C 4.190305 3.623704 2.657510 3.808734 5.123566 20 C 3.808126 2.656472 3.625587 4.190749 4.534341 21 O 4.460271 3.458720 3.460642 4.460956 5.356973 22 O 5.114290 4.679872 3.174164 4.495444 6.079009 23 O 4.494819 3.173687 4.682051 5.114766 5.086468 6 7 8 9 10 6 H 0.000000 7 C 3.790965 0.000000 8 H 4.061177 1.074400 0.000000 9 C 3.267891 1.494940 2.232230 0.000000 10 H 3.189359 2.232263 2.561029 1.074404 0.000000 11 H 2.475230 3.605774 4.368928 2.415073 2.609234 12 H 4.240820 2.414403 2.609284 3.605220 4.369281 13 C 3.444306 3.140082 4.122130 2.744209 3.605997 14 H 4.298560 3.433165 4.494120 2.878268 3.768034 15 H 3.637005 4.157137 5.087797 3.722903 4.475115 16 C 3.963921 2.744012 3.606093 3.138905 4.121359 17 H 4.925436 2.877691 3.768273 3.430781 4.491986 18 H 4.346526 3.722490 4.474927 4.156381 5.087669 19 C 4.535625 2.382992 3.260498 1.497096 2.177345 20 C 5.123904 1.497077 2.177282 2.383159 3.260258 21 O 5.358016 2.341887 3.223174 2.342059 3.223074 22 O 5.088167 3.551814 4.394536 2.433305 2.800298 23 O 6.079158 2.433296 2.799999 3.551966 4.394138 11 12 13 14 15 11 H 0.000000 12 H 4.795278 0.000000 13 C 2.199261 3.507000 0.000000 14 H 2.506673 4.183420 1.080276 0.000000 15 H 2.526540 4.165365 1.083308 1.737637 0.000000 16 C 3.506883 2.199238 1.556101 2.192231 2.175710 17 H 4.182585 2.507120 2.192138 2.338338 2.893109 18 H 4.165975 2.525980 2.175683 2.892756 2.287838 19 C 2.913477 4.415943 2.905894 2.462908 3.897789 20 C 4.418083 2.911549 3.468841 3.385017 4.523657 21 O 3.989989 3.987249 3.191019 2.697983 4.222629 22 O 3.028699 5.534387 3.413782 2.734884 4.225644 23 O 5.536830 3.026943 4.317908 4.240623 5.303100 16 17 18 19 20 16 C 0.000000 17 H 1.080264 0.000000 18 H 1.083300 1.737602 0.000000 19 C 3.466033 3.380252 4.521038 0.000000 20 C 2.906058 2.462517 3.897208 2.299612 0.000000 21 O 3.189144 2.694130 4.220351 1.394272 1.394225 22 O 4.314146 4.234639 5.299502 1.190636 3.422883 23 O 3.415337 2.737030 4.226078 3.422919 1.190639 21 22 23 21 O 0.000000 22 O 2.264426 0.000000 23 O 2.264460 4.478422 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): 1.2263912 0.9245548 0.6956954 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 830.2407369397 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= 0.000231 0.000001 0.000192 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) = -605.658802588 A.U. after 12 cycles NFock= 12 Conv=0.44D-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= 1.09D-01 4.98D-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= 1.06D-02 2.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 1.20D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 1.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-08 1.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.24D-11 9.80D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-13 5.50D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.74D-15 3.51D-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 0.003698060 -0.004182552 -0.005363914 2 6 -0.046494025 -0.012786194 -0.027776778 3 6 -0.046597363 0.012747179 -0.027748657 4 6 0.003674452 0.004207583 -0.005348800 5 1 0.003083074 0.000588757 0.003446364 6 1 0.003084712 -0.000589390 0.003447503 7 6 0.041109179 0.015154633 0.035276832 8 1 -0.000346879 -0.001458537 0.000844000 9 6 0.041186321 -0.015130450 0.035242933 10 1 -0.000358128 0.001463330 0.000842073 11 1 -0.001645427 0.000878118 -0.000864831 12 1 -0.001636859 -0.000879247 -0.000864971 13 6 -0.000609008 0.000570944 -0.003372494 14 1 0.000458657 0.000237977 0.001354999 15 1 0.001208099 -0.000602031 -0.002220980 16 6 -0.000595850 -0.000557219 -0.003369214 17 1 0.000459477 -0.000237315 0.001354716 18 1 0.001207840 0.000610250 -0.002217237 19 6 0.003956925 -0.001341194 0.004320140 20 6 0.003936163 0.001334095 0.004298547 21 8 -0.000857397 -0.000009565 -0.008408982 22 8 -0.003964082 0.000582268 -0.001435561 23 8 -0.003957941 -0.000601440 -0.001435690 ------------------------------------------------------------------- Cartesian Forces: Max 0.046597363 RMS 0.013689532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006257 at pt 29 Maximum DWI gradient std dev = 0.002219469 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 2.52471 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381843 0.666314 -0.670101 2 6 0 1.257255 1.317821 0.021669 3 6 0 1.261035 -1.316063 0.018961 4 6 0 2.383638 -0.659949 -0.671635 5 1 0 3.042778 1.244112 -1.285617 6 1 0 3.046109 -1.234530 -1.288508 7 6 0 -0.173647 0.753195 -1.012602 8 1 0 -0.091458 1.275374 -1.949132 9 6 0 -0.172371 -0.752289 -1.013505 10 1 0 -0.090018 -1.273232 -1.950716 11 1 0 1.255765 -2.392906 -0.027423 12 1 0 1.249261 2.394764 -0.022100 13 6 0 1.005798 -0.778918 1.442923 14 1 0 0.070217 -1.171421 1.814539 15 1 0 1.784748 -1.146854 2.099395 16 6 0 1.002951 0.776760 1.444407 17 1 0 0.065688 1.165003 1.816225 18 1 0 1.780080 1.146256 2.102149 19 6 0 -1.363099 -1.151167 -0.192769 20 6 0 -1.365468 1.149389 -0.192205 21 8 0 -1.901938 -0.001556 0.382026 22 8 0 -1.760772 -2.240361 0.076781 23 8 0 -1.765464 2.237683 0.077565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472312 0.000000 3 C 2.379251 2.633887 0.000000 4 C 1.326265 2.379282 1.472293 0.000000 5 H 1.072169 2.214163 3.380980 2.106392 0.000000 6 H 2.106392 3.380985 2.214185 1.072168 2.478646 7 C 2.579804 1.853645 2.721077 2.941588 3.265108 8 H 2.850279 2.388490 3.523942 3.391692 3.203851 9 C 2.941831 2.720435 1.854314 2.580423 3.794317 10 H 3.392921 3.524060 2.388893 2.851515 4.073547 11 H 3.322637 3.711051 1.077855 2.165698 4.243155 12 H 2.165684 1.077862 3.711072 3.322647 2.477333 13 C 2.906384 2.545488 1.543158 2.526649 3.960665 14 H 3.859316 3.289342 2.159414 3.434324 4.927665 15 H 3.363660 3.266469 2.152001 2.876518 4.331012 16 C 2.526793 1.543244 2.545272 2.906555 3.439817 17 H 3.434397 2.159541 3.288571 3.859118 4.300087 18 H 2.877122 2.152017 3.266817 3.364600 3.616758 19 C 4.189949 3.606680 2.637821 3.809021 5.132585 20 C 3.808423 2.636814 3.608540 4.190388 4.542813 21 O 4.461367 3.442544 3.444436 4.462045 5.364973 22 O 5.115453 4.666068 3.160537 4.498218 6.088660 23 O 4.497595 3.160080 4.668216 5.115918 5.095551 6 7 8 9 10 6 H 0.000000 7 C 3.793944 0.000000 8 H 4.071900 1.075414 0.000000 9 C 3.266006 1.505484 2.234583 0.000000 10 H 3.205513 2.234604 2.548606 1.075421 0.000000 11 H 2.477399 3.593291 4.354796 2.388211 2.600741 12 H 4.243140 2.387575 2.600772 3.592751 4.355160 13 C 3.439647 3.125390 4.114623 2.724486 3.600270 14 H 4.299863 3.428752 4.492011 2.869207 3.770038 15 H 3.616160 4.138843 5.077195 3.698126 4.464764 16 C 3.960885 2.724305 3.600341 3.124212 4.113868 17 H 4.927478 2.868646 3.770251 3.426376 4.489886 18 H 4.332151 3.697732 4.464549 4.138095 5.077096 19 C 4.544085 2.390296 3.254225 1.500181 2.173939 20 C 5.132930 1.500153 2.173883 2.390479 3.253955 21 O 5.366011 2.345554 3.216005 2.345742 3.215882 22 O 5.097237 3.559087 4.387633 2.434359 2.799554 23 O 6.088814 2.434348 2.799257 3.559257 4.387205 11 12 13 14 15 11 H 0.000000 12 H 4.787677 0.000000 13 C 2.197580 3.503973 0.000000 14 H 2.508062 4.181036 1.080495 0.000000 15 H 2.521076 4.162997 1.083095 1.738207 0.000000 16 C 3.503852 2.197555 1.555681 2.191438 2.177270 17 H 4.180196 2.508504 2.191345 2.336429 2.894829 18 H 4.163610 2.520510 2.177243 2.894474 2.293117 19 C 2.903050 4.407627 2.902710 2.466595 3.893966 20 C 4.409746 2.901155 3.466253 3.387384 4.521949 21 O 3.982120 3.979412 3.191350 2.703714 4.225247 22 O 3.022189 5.527609 3.414099 2.741342 4.225806 23 O 5.530027 3.020459 4.317867 4.243677 5.305365 16 17 18 19 20 16 C 0.000000 17 H 1.080484 0.000000 18 H 1.083088 1.738172 0.000000 19 C 3.463443 3.382622 4.519333 0.000000 20 C 2.902889 2.466220 3.893397 2.300557 0.000000 21 O 3.189484 2.699877 4.222978 1.393679 1.393634 22 O 4.314115 4.237704 5.301785 1.190440 3.423306 23 O 3.415652 2.743483 4.226231 3.423343 1.190444 21 22 23 21 O 0.000000 22 O 2.263924 0.000000 23 O 2.263960 4.478047 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): 1.2297847 0.9274630 0.6966453 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 831.1468325214 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= 0.000260 0.000001 0.000210 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) = -605.668223082 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0026 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= 1.09D-01 4.51D-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= 1.05D-02 2.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 1.24D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-06 1.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.97D-11 9.08D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-13 5.17D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.002734837 -0.003178269 -0.004923487 2 6 -0.044784071 -0.012565712 -0.027630588 3 6 -0.044896057 0.012534413 -0.027609553 4 6 0.002711659 0.003199009 -0.004911229 5 1 0.003010531 0.000630113 0.003631678 6 1 0.003011785 -0.000631517 0.003632586 7 6 0.040062597 0.013465740 0.035385960 8 1 0.000098658 -0.001461264 0.001105648 9 6 0.040138710 -0.013444394 0.035357876 10 1 0.000088822 0.001466086 0.001104488 11 1 -0.001813069 0.000902480 -0.001007795 12 1 -0.001803753 -0.000903432 -0.001007819 13 6 -0.000806220 0.000561274 -0.004298823 14 1 0.000498780 0.000203302 0.001344674 15 1 0.001227787 -0.000583342 -0.002371946 16 6 -0.000792217 -0.000544429 -0.004293977 17 1 0.000499375 -0.000202182 0.001344214 18 1 0.001227482 0.000591928 -0.002367625 19 6 0.004651759 -0.001222167 0.005059933 20 6 0.004630369 0.001214404 0.005038175 21 8 -0.001445060 -0.000010800 -0.009088057 22 8 -0.004129647 0.000749326 -0.001746438 23 8 -0.004123058 -0.000770568 -0.001747894 ------------------------------------------------------------------- Cartesian Forces: Max 0.044896057 RMS 0.013389009 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= -0.0001424083 Current lowest Hessian eigenvalue = 0.0002301477 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005894 at pt 29 Maximum DWI gradient std dev = 0.002033016 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 2.80523 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382675 0.665227 -0.671850 2 6 0 1.240732 1.313140 0.011331 3 6 0 1.244468 -1.311392 0.008630 4 6 0 2.384462 -0.658855 -0.673380 5 1 0 3.056372 1.247241 -1.269198 6 1 0 3.059709 -1.237667 -1.272087 7 6 0 -0.158791 0.757934 -0.999245 8 1 0 -0.090116 1.269000 -1.943995 9 6 0 -0.157486 -0.757021 -1.000157 10 1 0 -0.088716 -1.266837 -1.945584 11 1 0 1.247311 -2.388941 -0.032242 12 1 0 1.240850 2.390796 -0.026917 13 6 0 1.005465 -0.778708 1.441115 14 1 0 0.072501 -1.170619 1.820508 15 1 0 1.790360 -1.149417 2.088531 16 6 0 1.002624 0.776556 1.442602 17 1 0 0.067974 1.164208 1.822191 18 1 0 1.785690 1.148859 2.091306 19 6 0 -1.361215 -1.151607 -0.190729 20 6 0 -1.363593 1.149826 -0.190173 21 8 0 -1.902432 -0.001560 0.379361 22 8 0 -1.761959 -2.240124 0.076242 23 8 0 -1.766649 2.237439 0.077026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480054 0.000000 3 C 2.380250 2.624535 0.000000 4 C 1.324084 2.380275 1.480043 0.000000 5 H 1.072116 2.222756 3.385623 2.107051 0.000000 6 H 2.107050 3.385624 2.222784 1.072116 2.484912 7 C 2.564144 1.813335 2.695748 2.929439 3.263368 8 H 2.845627 2.365672 3.500325 3.384467 3.218106 9 C 2.929675 2.695123 1.813961 2.564745 3.797148 10 H 3.385712 3.500461 2.366077 2.846885 4.082851 11 H 3.320557 3.702343 1.078328 2.167342 4.245537 12 H 2.167324 1.078335 3.702360 3.320562 2.479334 13 C 2.906248 2.544693 1.546897 2.527269 3.956828 14 H 3.862523 3.287392 2.162458 3.438974 4.929079 15 H 3.356110 3.268186 2.156438 2.867362 4.315218 16 C 2.527418 1.546982 2.544463 2.906417 3.434135 17 H 3.439050 2.162582 3.286599 3.862324 4.300477 18 H 2.867982 2.156447 3.268531 3.357059 3.594064 19 C 4.189162 3.589698 2.618179 3.808655 5.141269 20 C 3.808067 2.617209 3.591531 4.189597 4.550810 21 O 4.462264 3.426859 3.428715 4.462932 5.372801 22 O 5.116513 4.652532 3.147335 4.500572 6.098216 23 O 4.499951 3.146901 4.654643 5.116966 5.104345 6 7 8 9 10 6 H 0.000000 7 C 3.796789 0.000000 8 H 4.081205 1.076316 0.000000 9 C 3.264247 1.514956 2.236097 0.000000 10 H 3.219788 2.236106 2.535838 1.076325 0.000000 11 H 2.479403 3.579811 4.338668 2.360821 2.589395 12 H 4.245519 2.360223 2.589418 3.579286 4.339045 13 C 3.433952 3.110003 4.105165 2.704207 3.592386 14 H 4.300238 3.424007 4.488838 2.860089 3.770769 15 H 3.593437 4.119653 5.064208 3.672611 4.451832 16 C 3.957048 2.704043 3.592439 3.108824 4.104423 17 H 4.928898 2.859543 3.770960 3.421637 4.486721 18 H 4.316368 3.672238 4.451599 4.118914 5.064136 19 C 4.552067 2.397054 3.247918 1.503275 2.170725 20 C 5.141620 1.503238 2.170677 2.397255 3.247620 21 O 5.373833 2.348972 3.208862 2.349176 3.208717 22 O 5.106016 3.565834 4.380681 2.435685 2.799073 23 O 6.098376 2.435672 2.798779 3.566023 4.380224 11 12 13 14 15 11 H 0.000000 12 H 4.779745 0.000000 13 C 2.195933 3.500897 0.000000 14 H 2.509416 4.178720 1.080720 0.000000 15 H 2.515750 4.160552 1.082882 1.738771 0.000000 16 C 3.500773 2.195907 1.555268 2.190761 2.178790 17 H 4.177873 2.509853 2.190669 2.334832 2.896620 18 H 4.161170 2.515180 2.178764 2.896261 2.298282 19 C 2.891457 4.398431 2.898818 2.470016 3.889404 20 C 4.400526 2.889599 3.463059 3.389641 4.519561 21 O 3.973649 3.970976 3.191731 2.709975 4.227949 22 O 3.014900 5.520229 3.414271 2.748008 4.225863 23 O 5.522616 3.013200 4.317696 4.247007 5.307472 16 17 18 19 20 16 C 0.000000 17 H 1.080709 0.000000 18 H 1.082875 1.738737 0.000000 19 C 3.460249 3.384882 4.516950 0.000000 20 C 2.899011 2.469656 3.888847 2.301434 0.000000 21 O 3.189874 2.706154 4.225691 1.393028 1.392984 22 O 4.313956 4.241046 5.303914 1.190268 3.423657 23 O 3.415823 2.750140 4.226280 3.423697 1.190274 21 22 23 21 O 0.000000 22 O 2.263357 0.000000 23 O 2.263395 4.477565 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): 1.2334339 0.9304922 0.6976112 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 832.1382950064 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= 0.000288 0.000001 0.000225 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) = -605.677358383 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0026 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= 1.09D-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= 1.05D-02 2.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.24D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 1.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-08 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.77D-11 8.66D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-13 5.76D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-15 3.44D-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 0.001736621 -0.002312367 -0.004390500 2 6 -0.041956388 -0.011963568 -0.026660052 3 6 -0.042074806 0.011941190 -0.026647130 4 6 0.001713106 0.002328378 -0.004381136 5 1 0.002861011 0.000642270 0.003746659 6 1 0.002861714 -0.000644531 0.003747328 7 6 0.037942393 0.011467070 0.034669708 8 1 0.000488822 -0.001435010 0.001306695 9 6 0.038015520 -0.011449131 0.034648754 10 1 0.000480665 0.001439576 0.001306355 11 1 -0.001924673 0.000891866 -0.001121356 12 1 -0.001914696 -0.000892518 -0.001121150 13 6 -0.000938716 0.000519094 -0.005201191 14 1 0.000532742 0.000157982 0.001288702 15 1 0.001217274 -0.000539083 -0.002463970 16 6 -0.000923726 -0.000498966 -0.005194381 17 1 0.000533118 -0.000156336 0.001288114 18 1 0.001217021 0.000547775 -0.002459096 19 6 0.005288919 -0.001086862 0.005684459 20 6 0.005267168 0.001078359 0.005662841 21 8 -0.002024697 -0.000011974 -0.009632416 22 8 -0.004202700 0.000912127 -0.002037231 23 8 -0.004195691 -0.000935342 -0.002040003 ------------------------------------------------------------------- Cartesian Forces: Max 0.042074806 RMS 0.012767458 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 = 0.000005720 at pt 29 Maximum DWI gradient std dev = 0.001972994 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 3.08574 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383154 0.664398 -0.673468 2 6 0 1.224601 1.308506 0.000946 3 6 0 1.228288 -1.306765 -0.001751 4 6 0 2.384930 -0.658020 -0.674995 5 1 0 3.069909 1.250565 -1.251490 6 1 0 3.073249 -1.241001 -1.254377 7 6 0 -0.144133 0.762103 -0.985577 8 1 0 -0.087036 1.262411 -1.937721 9 6 0 -0.142800 -0.761183 -0.986495 10 1 0 -0.085672 -1.260228 -1.939312 11 1 0 1.238001 -2.384872 -0.037785 12 1 0 1.231589 2.386725 -0.032459 13 6 0 1.005076 -0.778508 1.438854 14 1 0 0.075052 -1.170008 1.826453 15 1 0 1.796181 -1.151862 2.076767 16 6 0 1.002242 0.776366 1.440343 17 1 0 0.070527 1.163605 1.828134 18 1 0 1.791510 1.151345 2.079565 19 6 0 -1.358989 -1.152015 -0.188349 20 6 0 -1.361375 1.150231 -0.187801 21 8 0 -1.903127 -0.001563 0.376402 22 8 0 -1.763222 -2.239825 0.075589 23 8 0 -1.767909 2.237133 0.076372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487264 0.000000 3 C 2.381261 2.615275 0.000000 4 C 1.322420 2.381278 1.487262 0.000000 5 H 1.072069 2.230945 3.390184 2.108136 0.000000 6 H 2.108134 3.390180 2.230981 1.072069 2.491569 7 C 2.548360 1.773476 2.670519 2.917083 3.261805 8 H 2.838625 2.341142 3.475446 3.375374 3.230690 9 C 2.917311 2.669913 1.774053 2.548939 3.799848 10 H 3.376632 3.475602 2.341537 2.839899 4.090827 11 H 3.318661 3.693605 1.078752 2.168756 4.247983 12 H 2.168733 1.078759 3.693619 3.318662 2.481192 13 C 2.905681 2.543894 1.550555 2.527226 3.952040 14 H 3.865486 3.285874 2.165868 3.443096 4.929713 15 H 3.347705 3.269426 2.160262 2.857043 4.297828 16 C 2.527381 1.550639 2.543652 2.905847 3.427255 17 H 3.443176 2.165986 3.285060 3.865286 4.299760 18 H 2.857683 2.160265 3.269771 3.348664 3.569324 19 C 4.187879 3.572805 2.598609 3.807596 5.149543 20 C 3.807020 2.597682 3.574605 4.188309 4.558265 21 O 4.462951 3.411734 3.413548 4.463608 5.380421 22 O 5.117424 4.639322 3.134600 4.502516 6.107627 23 O 4.501898 3.134191 4.641392 5.117865 5.112829 6 7 8 9 10 6 H 0.000000 7 C 3.799503 0.000000 8 H 4.089185 1.077101 0.000000 9 C 3.262660 1.523287 2.236710 0.000000 10 H 3.232380 2.236706 2.522640 1.077112 0.000000 11 H 2.481264 3.565397 4.320666 2.333029 2.575409 12 H 4.247963 2.332475 2.575437 3.564891 4.321056 13 C 3.427058 3.093870 4.093815 2.683325 3.582427 14 H 4.299504 3.418861 4.484634 2.850838 3.770273 15 H 3.568664 4.099516 5.048894 3.646347 4.436440 16 C 3.952259 2.683182 3.582469 3.092688 4.093084 17 H 4.929538 2.850307 3.770444 3.416497 4.482523 18 H 4.298993 3.646001 4.436199 4.098786 5.048848 19 C 4.559503 2.403184 3.241546 1.506288 2.167699 20 C 5.149899 1.506243 2.167659 2.403402 3.241222 21 O 5.381445 2.352069 3.201715 2.352288 3.201548 22 O 5.114480 3.571987 4.373634 2.437247 2.798858 23 O 6.107792 2.437232 2.798569 3.572194 4.373150 11 12 13 14 15 11 H 0.000000 12 H 4.771604 0.000000 13 C 2.194338 3.497824 0.000000 14 H 2.510723 4.176539 1.080948 0.000000 15 H 2.510619 4.158028 1.082669 1.739330 0.000000 16 C 3.497695 2.194312 1.554877 2.190236 2.180238 17 H 4.175684 2.511154 2.190143 2.333618 2.898463 18 H 4.158651 2.510045 2.180212 2.898098 2.303213 19 C 2.878708 4.388402 2.894149 2.473101 3.884050 20 C 4.390468 2.876893 3.459210 3.391763 4.516421 21 O 3.964643 3.962011 3.192192 2.716819 4.230757 22 O 3.006864 5.512307 3.414295 2.754866 4.225840 23 O 5.514659 3.005198 4.317395 4.250636 5.309389 16 17 18 19 20 16 C 0.000000 17 H 1.080939 0.000000 18 H 1.082663 1.739297 0.000000 19 C 3.456400 3.387007 4.513818 0.000000 20 C 2.894360 2.472755 3.883509 2.302247 0.000000 21 O 3.190346 2.713015 4.228511 1.392325 1.392282 22 O 4.313670 4.244689 5.305853 1.190125 3.423935 23 O 3.415845 2.756988 4.226250 3.423977 1.190132 21 22 23 21 O 0.000000 22 O 2.262715 0.000000 23 O 2.262756 4.476961 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): 1.2373631 0.9336510 0.6985940 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 833.2216468570 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= 0.000314 0.000001 0.000239 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) = -605.685994740 A.U. after 12 cycles NFock= 12 Conv=0.55D-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= 1.09D-01 4.60D-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= 1.04D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-04 1.26D-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= 1.13D-08 1.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.61D-11 8.05D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.41D-13 6.02D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 3.31D-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 0.000768726 -0.001595330 -0.003782815 2 6 -0.038097189 -0.010978154 -0.024877357 3 6 -0.038219236 0.010965474 -0.024873070 4 6 0.000744129 0.001606386 -0.003776403 5 1 0.002642932 0.000623204 0.003782534 6 1 0.002642923 -0.000626373 0.003782954 7 6 0.034803732 0.009262721 0.033109024 8 1 0.000786781 -0.001386713 0.001432213 9 6 0.034871843 -0.009248482 0.033095953 10 1 0.000780375 0.001390778 0.001432684 11 1 -0.001964679 0.000844336 -0.001193007 12 1 -0.001954182 -0.000844580 -0.001192484 13 6 -0.000981583 0.000446659 -0.006023697 14 1 0.000558724 0.000106121 0.001189157 15 1 0.001176576 -0.000470989 -0.002487532 16 6 -0.000965503 -0.000423167 -0.006014591 17 1 0.000558904 -0.000103904 0.001188495 18 1 0.001176476 0.000479509 -0.002482158 19 6 0.005805400 -0.000940897 0.006164474 20 6 0.005783673 0.000931533 0.006143272 21 8 -0.002575430 -0.000013091 -0.010022759 22 8 -0.004175363 0.001063825 -0.002295419 23 8 -0.004168028 -0.001088866 -0.002299468 ------------------------------------------------------------------- Cartesian Forces: Max 0.038219236 RMS 0.011840234 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 = 0.000005712 at pt 29 Maximum DWI gradient std dev = 0.002051271 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 = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 3.36625 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383263 0.663778 -0.674946 2 6 0 1.208933 1.303974 -0.009413 3 6 0 1.212567 -1.302236 -0.012110 4 6 0 2.385028 -0.657396 -0.676471 5 1 0 3.083410 1.254041 -1.232282 6 1 0 3.086749 -1.244495 -1.235169 7 6 0 -0.129754 0.765654 -0.971565 8 1 0 -0.082432 1.255514 -1.930407 9 6 0 -0.128392 -0.764728 -0.972488 10 1 0 -0.081096 -1.253313 -1.931995 11 1 0 1.227871 -2.380772 -0.044062 12 1 0 1.221515 2.382625 -0.038732 13 6 0 1.004658 -0.778328 1.436059 14 1 0 0.077931 -1.169624 1.832307 15 1 0 1.802241 -1.154116 2.064040 16 6 0 1.001831 0.776196 1.437553 17 1 0 0.073406 1.163234 1.833984 18 1 0 1.797570 1.153642 2.066868 19 6 0 -1.356377 -1.152393 -0.185584 20 6 0 -1.358773 1.150604 -0.185045 21 8 0 -1.904058 -0.001568 0.373080 22 8 0 -1.764570 -2.239454 0.074801 23 8 0 -1.769256 2.236753 0.075582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493933 0.000000 3 C 2.382245 2.606214 0.000000 4 C 1.321176 2.382255 1.493941 0.000000 5 H 1.072027 2.238654 3.394618 2.109564 0.000000 6 H 2.109561 3.394608 2.238698 1.072027 2.498540 7 C 2.532512 1.734246 2.645477 2.904528 3.260509 8 H 2.829485 2.315208 3.449489 3.364512 3.241904 9 C 2.904749 2.644896 1.734765 2.533067 3.802446 10 H 3.365780 3.449668 2.315581 2.830764 4.097624 11 H 3.316961 3.684958 1.079118 2.170018 4.250502 12 H 2.169992 1.079123 3.684969 3.316957 2.482926 13 C 2.904576 2.543049 1.553994 2.526425 3.946109 14 H 3.868105 3.284781 2.169529 3.446598 4.929378 15 H 3.338318 3.270081 2.163344 2.845483 4.278593 16 C 2.526587 1.554075 2.542797 2.904740 3.418966 17 H 3.446683 2.169640 3.283945 3.867903 4.297716 18 H 2.846146 2.163339 3.270431 3.339292 3.542296 19 C 4.186031 3.556064 2.579151 3.805799 5.157346 20 C 3.805238 2.578271 3.557825 4.186455 4.565128 21 O 4.463425 3.397271 3.399038 4.464070 5.387818 22 O 5.118143 4.626520 3.122383 4.504051 6.116853 23 O 4.503438 3.122004 4.628542 5.118570 5.120996 6 7 8 9 10 6 H 0.000000 7 C 3.802115 0.000000 8 H 4.095987 1.077766 0.000000 9 C 3.261336 1.530383 2.236314 0.000000 10 H 3.243592 2.236295 2.508828 1.077778 0.000000 11 H 2.483000 3.550128 4.300904 2.305000 2.559073 12 H 4.250478 2.304496 2.559119 3.549645 4.301312 13 C 3.418753 3.076918 4.080609 2.661782 3.570470 14 H 4.297441 3.413229 4.479401 2.841369 3.768589 15 H 3.541597 4.078360 5.031294 3.619319 4.418721 16 C 3.946330 2.661662 3.570508 3.075735 4.079889 17 H 4.929209 2.840853 3.768745 3.410871 4.477294 18 H 4.279777 3.619004 4.418483 4.077641 5.031274 19 C 4.566343 2.408584 3.235021 1.509122 2.164827 20 C 5.157706 1.509069 2.164796 2.408817 3.234673 21 O 5.388830 2.354751 3.194469 2.354985 3.194280 22 O 5.122623 3.577454 4.366377 2.438997 2.798890 23 O 6.117020 2.438979 2.798606 3.577677 4.365868 11 12 13 14 15 11 H 0.000000 12 H 4.763405 0.000000 13 C 2.192808 3.494805 0.000000 14 H 2.511972 4.174572 1.081180 0.000000 15 H 2.505730 4.155410 1.082458 1.739881 0.000000 16 C 3.494671 2.192782 1.554528 2.189895 2.181570 17 H 4.173707 2.512396 2.189804 2.332864 2.900329 18 H 4.156040 2.505153 2.181545 2.899956 2.307764 19 C 2.864836 4.377608 2.888622 2.475766 3.877845 20 C 4.379638 2.863070 3.454644 3.393713 4.512442 21 O 3.955199 3.952616 3.192790 2.724330 4.233717 22 O 2.998134 5.503927 3.414167 2.761915 4.225775 23 O 5.506235 2.996507 4.316968 4.254596 5.311078 16 17 18 19 20 16 C 0.000000 17 H 1.081171 0.000000 18 H 1.082452 1.739847 0.000000 19 C 3.451837 3.388962 4.509847 0.000000 20 C 2.888851 2.475434 3.877322 2.302999 0.000000 21 O 3.190957 2.720545 4.231486 1.391567 1.391524 22 O 4.313261 4.248666 5.307567 1.190009 3.424133 23 O 3.415716 2.764022 4.226180 3.424177 1.190018 21 22 23 21 O 0.000000 22 O 2.261982 0.000000 23 O 2.262025 4.476209 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): 1.2416057 0.9369485 0.6995919 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 834.4042955464 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= 0.000339 0.000001 0.000253 Rot= 1.000000 0.000000 0.000059 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) = -605.693923444 A.U. after 12 cycles NFock= 12 Conv=0.57D-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= 1.09D-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= 1.04D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-04 1.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.46D-11 7.19D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.38D-13 5.56D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000106726 -0.001019654 -0.003108171 2 6 -0.033267070 -0.009606359 -0.022301154 3 6 -0.033389168 0.009603690 -0.022305433 4 6 -0.000133026 0.001025692 -0.003104824 5 1 0.002362788 0.000570837 0.003727030 6 1 0.002361913 -0.000574925 0.003727191 7 6 0.030685760 0.006943549 0.030666602 8 1 0.000963937 -0.001320220 0.001472107 9 6 0.030746538 -0.006932975 0.030661468 10 1 0.000959169 0.001323602 0.001473320 11 1 -0.001919142 0.000758929 -0.001211599 12 1 -0.001908344 -0.000758678 -0.001210713 13 6 -0.000910555 0.000347590 -0.006702666 14 1 0.000574598 0.000051996 0.001048615 15 1 0.001105700 -0.000381276 -0.002432176 16 6 -0.000893342 -0.000320756 -0.006691048 17 1 0.000574621 -0.000049190 0.001047936 18 1 0.001105853 0.000389336 -0.002426390 19 6 0.006130836 -0.000784752 0.006469488 20 6 0.006109674 0.000774390 0.006448969 21 8 -0.003084281 -0.000014151 -0.010230263 22 8 -0.004038605 0.001195285 -0.002506515 23 8 -0.004031126 -0.001221961 -0.002511773 ------------------------------------------------------------------- Cartesian Forces: Max 0.033389168 RMS 0.010616927 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 = 0.000005833 at pt 19 Maximum DWI gradient std dev = 0.002305240 at pt 72 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 3.64676 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382981 0.663327 -0.676261 2 6 0 1.193840 1.299623 -0.019661 3 6 0 1.197414 -1.297885 -0.022363 4 6 0 2.384733 -0.656945 -0.677784 5 1 0 3.096939 1.257624 -1.211266 6 1 0 3.100271 -1.248101 -1.214154 7 6 0 -0.115770 0.768514 -0.957166 8 1 0 -0.076593 1.248152 -1.922138 9 6 0 -0.114380 -0.767584 -0.958089 10 1 0 -0.075281 -1.245933 -1.923718 11 1 0 1.216980 -2.376741 -0.051081 12 1 0 1.210687 2.378597 -0.045744 13 6 0 1.004255 -0.778178 1.432614 14 1 0 0.081225 -1.169510 1.837986 15 1 0 1.808596 -1.156081 2.050261 16 6 0 1.001437 0.776060 1.434114 17 1 0 0.076700 1.163138 1.839659 18 1 0 1.803926 1.155653 2.053123 19 6 0 -1.353328 -1.152738 -0.182360 20 6 0 -1.355734 1.150944 -0.181831 21 8 0 -1.905292 -0.001573 0.369291 22 8 0 -1.766022 -2.238992 0.073843 23 8 0 -1.770704 2.236281 0.074622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500018 0.000000 3 C 2.383171 2.597512 0.000000 4 C 1.320274 2.383172 1.500036 0.000000 5 H 1.071986 2.245768 3.398869 2.111258 0.000000 6 H 2.111254 3.398852 2.245821 1.071986 2.505729 7 C 2.516690 1.695898 2.620747 2.891799 3.259646 8 H 2.818464 2.288245 3.422652 3.352005 3.252190 9 C 2.892015 2.620197 1.696351 2.517216 3.805015 10 H 3.353279 3.422858 2.288582 2.819739 4.103458 11 H 3.315483 3.676572 1.079416 2.171199 4.253103 12 H 2.171170 1.079421 3.676580 3.315475 2.484546 13 C 2.902787 2.542106 1.557036 2.524717 3.938771 14 H 3.870247 3.284111 2.173305 3.449343 4.927824 15 H 3.327775 3.270014 2.165507 2.832543 4.257153 16 C 2.524887 1.557113 2.541846 2.902951 3.408969 17 H 3.449434 2.173408 3.283254 3.870043 4.294055 18 H 2.833236 2.165495 3.270374 3.328769 3.512622 19 C 4.183544 3.539578 2.559873 3.803203 5.164627 20 C 3.802660 2.559049 3.541293 4.183960 4.571369 21 O 4.463693 3.383639 3.385350 4.464324 5.395002 22 O 5.118627 4.614252 3.110770 4.505173 6.125865 23 O 4.504566 3.110424 4.616217 5.119036 5.128863 6 7 8 9 10 6 H 0.000000 7 C 3.804695 0.000000 8 H 4.101828 1.078313 0.000000 9 C 3.260437 1.536100 2.234729 0.000000 10 H 3.253863 2.234695 2.494086 1.078326 0.000000 11 H 2.484624 3.534098 4.279491 2.276965 2.540755 12 H 4.253076 2.276520 2.540837 3.533643 4.279921 13 C 3.408737 3.059046 4.065539 2.639492 3.556566 14 H 4.293760 3.406997 4.473090 2.831580 3.765735 15 H 3.511879 4.056090 5.011410 3.591509 4.398815 16 C 3.938992 2.639400 3.556607 3.057863 4.064827 17 H 4.927660 2.831079 3.765879 3.404644 4.470988 18 H 4.258362 3.591233 4.398592 4.055384 5.011417 19 C 4.572553 2.413107 3.228181 1.511652 2.162040 20 C 5.164987 1.511591 2.162017 2.413356 3.227809 21 O 5.395998 2.356886 3.186942 2.357133 3.186732 22 O 5.130459 3.582095 4.358702 2.440870 2.799111 23 O 6.126032 2.440847 2.798833 3.582333 4.358169 11 12 13 14 15 11 H 0.000000 12 H 4.755346 0.000000 13 C 2.191348 3.491903 0.000000 14 H 2.513149 4.172912 1.081412 0.000000 15 H 2.501131 4.152672 1.082249 1.740416 0.000000 16 C 3.491765 2.191322 1.554241 2.189782 2.182731 17 H 4.172036 2.513565 2.189692 2.332654 2.902171 18 H 4.153310 2.500554 2.182706 2.901786 2.311741 19 C 2.849895 4.366139 2.882123 2.477907 3.870707 20 C 4.368125 2.848187 3.449274 3.395442 4.507503 21 O 3.945467 3.942941 3.193624 2.732653 4.236922 22 O 2.988792 5.495200 3.413893 2.769172 4.225732 23 O 5.497457 2.987212 4.316423 4.258934 5.312501 16 17 18 19 20 16 C 0.000000 17 H 1.081404 0.000000 18 H 1.082244 1.740382 0.000000 19 C 3.446472 3.390697 4.504920 0.000000 20 C 2.882373 2.477588 3.870206 2.303684 0.000000 21 O 3.191807 2.728888 4.234709 1.390742 1.390700 22 O 4.312738 4.253025 5.309020 1.189917 3.424233 23 O 3.415440 2.771263 4.226134 3.424280 1.189927 21 22 23 21 O 0.000000 22 O 2.261134 0.000000 23 O 2.261180 4.475276 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): 1.2462106 0.9403939 0.7005987 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 835.6950992636 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= 0.000363 0.000001 0.000267 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) = -605.700938219 A.U. after 12 cycles NFock= 12 Conv=0.57D-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= 1.09D-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= 1.03D-02 3.27D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-04 1.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-08 1.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.32D-11 6.43D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.37D-13 4.94D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-15 3.35D-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 -0.000822075 -0.000569748 -0.002367425 2 6 -0.027524600 -0.007850707 -0.018967943 3 6 -0.027642137 0.007857774 -0.018979948 4 6 -0.000850475 0.000570862 -0.002367311 5 1 0.002025120 0.000482307 0.003562687 6 1 0.002023245 -0.000487272 0.003562570 7 6 0.025629484 0.004604655 0.027295440 8 1 0.000999420 -0.001234326 0.001419922 9 6 0.025680108 -0.004597265 0.027297379 10 1 0.000996011 0.001236913 0.001421732 11 1 -0.001775345 0.000635842 -0.001167118 12 1 -0.001764568 -0.000635047 -0.001165885 13 6 -0.000699457 0.000226657 -0.007158628 14 1 0.000577650 0.000000290 0.000870040 15 1 0.001004307 -0.000272909 -0.002285300 16 6 -0.000681161 -0.000196642 -0.007144465 17 1 0.000577580 0.000003091 0.000869407 18 1 0.001004809 0.000280208 -0.002279247 19 6 0.006181550 -0.000614582 0.006560172 20 6 0.006161717 0.000603090 0.006540643 21 8 -0.003546296 -0.000015141 -0.010208951 22 8 -0.003781100 0.001292818 -0.002650702 23 8 -0.003773788 -0.001320869 -0.002657068 ------------------------------------------------------------------- Cartesian Forces: Max 0.027642137 RMS 0.009107901 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 = 0.000006019 at pt 19 Maximum DWI gradient std dev = 0.002820556 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 = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 3.92724 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382280 0.663017 -0.677359 2 6 0 1.179515 1.295589 -0.029686 3 6 0 1.183023 -1.293844 -0.032396 4 6 0 2.384014 -0.656635 -0.678883 5 1 0 3.110618 1.261237 -1.187976 6 1 0 3.113936 -1.251748 -1.190867 7 6 0 -0.102372 0.770570 -0.942314 8 1 0 -0.069941 1.240084 -1.912978 9 6 0 -0.100956 -0.769637 -0.943234 10 1 0 -0.068650 -1.237851 -1.914545 11 1 0 1.205427 -2.372926 -0.058859 12 1 0 1.199208 2.374790 -0.053512 13 6 0 1.003950 -0.778074 1.428339 14 1 0 0.085085 -1.169721 1.843373 15 1 0 1.815351 -1.157611 2.035297 16 6 0 1.001143 0.775975 1.429849 17 1 0 0.080559 1.163374 1.845042 18 1 0 1.810684 1.157230 2.038201 19 6 0 -1.349780 -1.153040 -0.178553 20 6 0 -1.352197 1.151238 -0.178036 21 8 0 -1.906956 -0.001580 0.364861 22 8 0 -1.767605 -2.238413 0.072662 23 8 0 -1.772285 2.235690 0.073438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505414 0.000000 3 C 2.384009 2.589436 0.000000 4 C 1.319654 2.383999 1.505444 0.000000 5 H 1.071948 2.252104 3.402855 2.113140 0.000000 6 H 2.113134 3.402830 2.252166 1.071948 2.512989 7 C 2.501053 1.658845 2.596535 2.878962 3.259510 8 H 2.805914 2.260754 3.395187 3.338028 3.262213 9 C 2.879175 2.596022 1.659222 2.501545 3.807696 10 H 3.339309 3.395427 2.261041 2.807175 4.108660 11 H 3.314283 3.668723 1.079640 2.172361 4.255796 12 H 2.172328 1.079644 3.668730 3.314271 2.486060 13 C 2.900087 2.541011 1.559434 2.521847 3.929624 14 H 3.871708 3.283882 2.177012 3.451102 4.924681 15 H 3.315809 3.269041 2.166506 2.818000 4.232969 16 C 2.522028 1.559505 2.540746 2.900251 3.396818 17 H 3.451200 2.177105 3.283004 3.871502 4.288359 18 H 2.818729 2.166489 3.269418 3.316830 3.479779 19 C 4.180328 3.523532 2.540920 3.799732 5.171345 20 C 3.799211 2.540159 3.525191 4.180733 4.576985 21 O 4.463794 3.371145 3.372792 4.464406 5.402042 22 O 5.118826 4.602735 3.099912 4.505861 6.134641 23 O 4.505265 3.099604 4.604634 5.119214 5.136484 6 7 8 9 10 6 H 0.000000 7 C 3.807385 0.000000 8 H 4.107036 1.078742 0.000000 9 C 3.260258 1.540208 2.231668 0.000000 10 H 3.263856 2.231620 2.477936 1.078756 0.000000 11 H 2.486139 3.517443 4.256544 2.249287 2.520961 12 H 4.255765 2.248911 2.521093 3.517023 4.257004 13 C 3.396564 3.040106 4.048531 2.616342 3.540726 14 H 4.288039 3.399989 4.465576 2.821322 3.761678 15 H 3.478982 4.032581 4.989202 3.562920 4.376888 16 C 3.929848 2.616282 3.540778 3.038924 4.047829 17 H 4.924523 2.820835 3.761814 3.397640 4.463478 18 H 4.234209 3.562690 4.376692 4.031890 4.989240 19 C 4.578130 2.416533 3.220754 1.513703 2.159202 20 C 5.171703 1.513635 2.159189 2.416794 3.220358 21 O 5.403014 2.358272 3.178821 2.358529 3.178589 22 O 5.138040 3.585689 4.350261 2.442759 2.799387 23 O 6.134806 2.442732 2.799116 3.585938 4.349705 11 12 13 14 15 11 H 0.000000 12 H 4.747723 0.000000 13 C 2.189955 3.489206 0.000000 14 H 2.514230 4.171691 1.081644 0.000000 15 H 2.496895 4.149772 1.082043 1.740919 0.000000 16 C 3.489063 2.189931 1.554052 2.189954 2.183634 17 H 4.170801 2.514639 2.189866 2.333100 2.903906 18 H 4.150422 2.496321 2.183610 2.903507 2.314848 19 C 2.833996 4.354143 2.874499 2.479375 3.862538 20 C 4.356074 2.832358 3.442980 3.396870 4.501442 21 O 3.935702 3.933246 3.194886 2.742039 4.240557 22 O 2.978979 5.486305 3.413498 2.776685 4.225830 23 O 5.488499 2.977455 4.315786 4.263721 5.313615 16 17 18 19 20 16 C 0.000000 17 H 1.081636 0.000000 18 H 1.082038 1.740885 0.000000 19 C 3.440188 3.392135 4.498876 0.000000 20 C 2.874773 2.479068 3.862067 2.304280 0.000000 21 O 3.193091 2.738297 4.238367 1.389821 1.389779 22 O 4.312129 4.257840 5.310169 1.189842 3.424201 23 O 3.415043 2.778754 4.226232 3.424252 1.189852 21 22 23 21 O 0.000000 22 O 2.260137 0.000000 23 O 2.260186 4.474106 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): 1.2512530 0.9439921 0.7015976 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 837.1041845897 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= 2.84D-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= 0.000389 0.000001 0.000284 Rot= 1.000000 0.000000 0.000072 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) = -605.706838812 A.U. after 12 cycles NFock= 12 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= 1.09D-01 4.65D-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= 1.02D-02 3.37D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-04 1.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-08 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.20D-11 6.45D-07. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.35D-13 4.72D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-15 3.28D-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 -0.001291832 -0.000227865 -0.001559489 2 6 -0.020972732 -0.005737824 -0.014961390 3 6 -0.021079808 0.005753506 -0.014979266 4 6 -0.001322344 0.000224330 -0.001562806 5 1 0.001632585 0.000353587 0.003264261 6 1 0.001629619 -0.000359314 0.003263840 7 6 0.019720403 0.002374828 0.022957761 8 1 0.000880928 -0.001120395 0.001272882 9 6 0.019757436 -0.002369545 0.022964668 10 1 0.000878459 0.001122172 0.001275041 11 1 -0.001522039 0.000477587 -0.001050732 12 1 -0.001511743 -0.000476260 -0.001049249 13 6 -0.000318390 0.000090463 -0.007281470 14 1 0.000564066 -0.000043156 0.000657415 15 1 0.000871562 -0.000150889 -0.002031077 16 6 -0.000299219 -0.000057655 -0.007265052 17 1 0.000563994 0.000047060 0.000656899 18 1 0.000872498 0.000157113 -0.002024992 19 6 0.005849850 -0.000424264 0.006377347 20 6 0.005832435 0.000411584 0.006359246 21 8 -0.003965631 -0.000016008 -0.009882704 22 8 -0.003388354 0.001334212 -0.002696899 23 8 -0.003381742 -0.001363267 -0.002704234 ------------------------------------------------------------------- Cartesian Forces: Max 0.022964668 RMS 0.007337400 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 = 0.000006137 at pt 19 Maximum DWI gradient std dev = 0.003800498 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 = 0.28043 NET REACTION COORDINATE UP TO THIS POINT = 4.20766 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381136 0.662824 -0.678115 2 6 0 1.166333 1.292119 -0.039317 3 6 0 1.169766 -1.290359 -0.042042 4 6 0 2.382846 -0.656447 -0.679643 5 1 0 3.124670 1.264724 -1.161725 6 1 0 3.127959 -1.255283 -1.164624 7 6 0 -0.089914 0.771638 -0.926918 8 1 0 -0.063188 1.230969 -1.902965 9 6 0 -0.088476 -0.770701 -0.927832 10 1 0 -0.061916 -1.228723 -1.904515 11 1 0 1.193450 -2.369583 -0.067414 12 1 0 1.187318 2.371461 -0.062054 13 6 0 1.003925 -0.778044 1.422944 14 1 0 0.089772 -1.170329 1.848249 15 1 0 1.822697 -1.158453 2.018998 16 6 0 1.001133 0.775971 1.424467 17 1 0 0.085247 1.164018 1.849914 18 1 0 1.818039 1.158122 2.021956 19 6 0 -1.345674 -1.153267 -0.173951 20 6 0 -1.348103 1.151456 -0.173446 21 8 0 -1.909324 -0.001589 0.359489 22 8 0 -1.769372 -2.237677 0.071165 23 8 0 -1.774048 2.234937 0.071936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509908 0.000000 3 C 2.384729 2.582482 0.000000 4 C 1.319274 2.384708 1.509948 0.000000 5 H 1.071916 2.257351 3.406433 2.115089 0.000000 6 H 2.115081 3.406398 2.257419 1.071916 2.520010 7 C 2.485926 1.623851 2.573254 2.866202 3.260647 8 H 2.792448 2.233529 3.367537 3.322941 3.273075 9 C 2.866415 2.572787 1.624143 2.486379 3.810770 10 H 3.324231 3.367819 2.233752 2.793685 4.113799 11 H 3.313465 3.661910 1.079782 2.173551 4.258558 12 H 2.173516 1.079785 3.661916 3.313447 2.487464 13 C 2.896077 2.539716 1.560818 2.517356 3.918031 14 H 3.872121 3.284134 2.180366 3.451449 4.919353 15 H 3.302019 3.266922 2.166011 2.801507 4.205225 16 C 2.517550 1.560885 2.539449 2.896244 3.381815 17 H 3.451555 2.180447 3.283237 3.871914 4.279977 18 H 2.802281 2.165991 3.267323 3.303075 3.443032 19 C 4.176300 3.508307 2.522625 3.795315 5.177485 20 C 3.794822 2.521937 3.509899 4.176689 4.582054 21 O 4.463868 3.360416 3.361986 4.464455 5.409135 22 O 5.118695 4.592388 3.090106 4.506097 6.143165 23 O 4.505515 3.089842 4.594208 5.119057 5.143994 6 7 8 9 10 6 H 0.000000 7 C 3.810462 0.000000 8 H 4.112179 1.079058 0.000000 9 C 3.261341 1.542340 2.226703 0.000000 10 H 3.274668 2.226639 2.459692 1.079073 0.000000 11 H 2.487541 3.500434 4.232300 2.222628 2.500489 12 H 4.258523 2.222328 2.500689 3.500058 4.232797 13 C 3.381536 3.019909 4.029459 2.592208 3.522941 14 H 4.279627 3.391914 4.456595 2.810356 3.756283 15 H 3.442170 4.007712 4.964645 3.533658 4.353236 16 C 3.918261 2.592183 3.523011 3.018733 4.028770 17 H 4.919202 2.809883 3.756410 3.389571 4.454503 18 H 4.206507 3.533485 4.353083 4.007045 4.964719 19 C 4.583147 2.418503 3.212295 1.515006 2.156057 20 C 5.177833 1.514933 2.156053 2.418769 3.211872 21 O 5.410073 2.358597 3.169561 2.358859 3.169304 22 O 5.145495 3.587859 4.340479 2.444468 2.799411 23 O 6.143320 2.444435 2.799148 3.588113 4.339896 11 12 13 14 15 11 H 0.000000 12 H 4.741051 0.000000 13 C 2.188626 3.486866 0.000000 14 H 2.515170 4.171108 1.081873 0.000000 15 H 2.493171 4.146658 1.081840 1.741357 0.000000 16 C 3.486718 2.188606 1.554018 2.190492 2.184132 17 H 4.170203 2.515571 2.190406 2.334352 2.905373 18 H 4.147322 2.492608 2.184110 2.904955 2.316582 19 C 2.817432 4.341921 2.865569 2.479937 3.853262 20 C 4.343782 2.815880 3.435617 3.397855 4.494047 21 O 3.926429 3.924061 3.197005 2.752952 4.245030 22 O 2.968992 5.477583 3.413065 2.784542 4.226314 23 O 5.479696 2.967537 4.315138 4.269069 5.314388 16 17 18 19 20 16 C 0.000000 17 H 1.081866 0.000000 18 H 1.081836 1.741322 0.000000 19 C 3.432842 3.393136 4.491504 0.000000 20 C 2.865872 2.479644 3.852829 2.304724 0.000000 21 O 3.195237 2.749240 4.242872 1.388748 1.388705 22 O 4.311519 4.263225 5.310984 1.189768 3.423963 23 O 3.414608 2.786584 4.226724 3.424017 1.189779 21 22 23 21 O 0.000000 22 O 2.258939 0.000000 23 O 2.258991 4.472617 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): 1.2568472 0.9477220 0.7025424 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 838.6386029656 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= 2.79D-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= 0.000419 0.000001 0.000306 Rot= 1.000000 0.000000 0.000078 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) = -605.711447076 A.U. after 12 cycles NFock= 12 Conv=0.53D-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= 1.09D-01 4.85D-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= 1.02D-02 3.44D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-08 1.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.11D-11 6.44D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-13 4.71D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.001394148 0.000021787 -0.000694745 2 6 -0.013862168 -0.003364816 -0.010480666 3 6 -0.013951646 0.003386733 -0.010501337 4 6 -0.001426082 -0.000029410 -0.000701631 5 1 0.001186835 0.000180829 0.002795627 6 1 0.001182805 -0.000187083 0.002794868 7 6 0.013191126 0.000469394 0.017674348 8 1 0.000610809 -0.000959081 0.001034251 9 6 0.013210945 -0.000464446 0.017682578 10 1 0.000608772 0.000960164 0.001036367 11 1 -0.001152795 0.000292551 -0.000856419 12 1 -0.001143612 -0.000290794 -0.000854900 13 6 0.000262988 -0.000049790 -0.006903090 14 1 0.000527963 -0.000069791 0.000418651 15 1 0.000706758 -0.000026111 -0.001651400 16 6 0.000282538 0.000084578 -0.006885308 17 1 0.000528020 0.000074099 0.000418325 18 1 0.000708187 0.000030952 -0.001645676 19 6 0.004988927 -0.000210499 0.005824321 20 6 0.004975490 0.000196777 0.005808427 21 8 -0.004357158 -0.000016609 -0.009123098 22 8 -0.002844762 0.001280093 -0.002590700 23 8 -0.002839789 -0.001309530 -0.002598792 ------------------------------------------------------------------- Cartesian Forces: Max 0.017682578 RMS 0.005372179 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.005750674 at pt 72 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 = 0.28028 NET REACTION COORDINATE UP TO THIS POINT = 4.48794 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379615 0.662735 -0.678222 2 6 0 1.155107 1.289723 -0.048268 3 6 0 1.158454 -1.287938 -0.051015 4 6 0 2.381290 -0.656369 -0.679759 5 1 0 3.139472 1.267687 -1.131660 6 1 0 3.142707 -1.258316 -1.134576 7 6 0 -0.079138 0.771467 -0.910907 8 1 0 -0.057788 1.220416 -1.892142 9 6 0 -0.077688 -0.770524 -0.911813 10 1 0 -0.056542 -1.218159 -1.893670 11 1 0 1.181736 -2.367221 -0.076702 12 1 0 1.175711 2.369123 -0.071323 13 6 0 1.004656 -0.778143 1.415961 14 1 0 0.095796 -1.171397 1.852144 15 1 0 1.830998 -1.158167 2.001361 16 6 0 1.001885 0.776108 1.417503 17 1 0 0.091275 1.165141 1.853805 18 1 0 1.826359 1.157887 2.004385 19 6 0 -1.341071 -1.153337 -0.168200 20 6 0 -1.343511 1.151511 -0.167711 21 8 0 -1.913085 -0.001603 0.352616 22 8 0 -1.771417 -2.236736 0.069191 23 8 0 -1.776091 2.233972 0.069956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513069 0.000000 3 C 2.385318 2.577665 0.000000 4 C 1.319105 2.385284 1.513117 0.000000 5 H 1.071894 2.260958 3.409317 2.116848 0.000000 6 H 2.116838 3.409270 2.261027 1.071894 2.526007 7 C 2.472131 1.592512 2.551901 2.854093 3.264110 8 H 2.779486 2.208119 3.340783 3.307763 3.286798 9 C 2.854318 2.551492 1.592714 2.472539 3.814807 10 H 3.309069 3.341119 2.208271 2.780685 4.120024 11 H 3.313212 3.657152 1.079840 2.174770 4.261247 12 H 2.174735 1.079843 3.657158 3.313188 2.488741 13 C 2.890024 2.538242 1.560630 2.510376 3.902977 14 H 3.870738 3.284937 2.182851 3.449531 4.910822 15 H 3.285852 3.263429 2.163655 2.782629 4.172851 16 C 2.510589 1.560693 2.537981 2.890199 3.362909 17 H 3.449648 2.182920 3.284023 3.870531 4.267906 18 H 2.783459 2.163641 3.263867 3.286959 3.401632 19 C 4.171540 3.494829 2.505888 3.790071 5.183134 20 C 3.789616 2.505286 3.496335 4.171901 4.586919 21 O 4.464442 3.352914 3.354390 4.464994 5.416872 22 O 5.118264 4.584131 3.082015 4.505936 6.151411 23 O 4.505380 3.081802 4.585852 5.118589 5.151732 6 7 8 9 10 6 H 0.000000 7 C 3.814490 0.000000 8 H 4.118396 1.079275 0.000000 9 C 3.264737 1.541992 2.219298 0.000000 10 H 3.288317 2.219222 2.438576 1.079290 0.000000 11 H 2.488811 3.483829 4.207539 2.198408 2.480936 12 H 4.261208 2.198193 2.481215 3.483506 4.208086 13 C 3.362599 2.998369 4.008313 2.567111 3.503343 14 H 4.267519 3.382273 4.445676 2.798259 3.749202 15 H 3.400693 3.981634 4.938070 3.504273 4.328703 16 C 3.903218 2.567124 3.503437 2.997209 4.007647 17 H 4.910683 2.797794 3.749320 3.379939 4.443595 18 H 4.174193 3.504164 4.328608 3.981002 4.938192 19 C 4.587938 2.418462 3.202108 1.515138 2.152083 20 C 5.183459 1.515062 2.152091 2.418721 3.201650 21 O 5.417758 2.357433 3.158227 2.357690 3.157936 22 O 5.153153 3.587992 4.328424 2.445581 2.798414 23 O 6.151548 2.445539 2.798158 3.588236 4.327804 11 12 13 14 15 11 H 0.000000 12 H 4.736351 0.000000 13 C 2.187366 3.485191 0.000000 14 H 2.515891 4.171477 1.082095 0.000000 15 H 2.490321 4.143331 1.081643 1.741656 0.000000 16 C 3.485041 2.187354 1.554254 2.191503 2.183973 17 H 4.170557 2.516286 2.191421 2.336543 2.906229 18 H 4.144014 2.489780 2.183953 2.905785 2.316060 19 C 2.801150 4.330277 2.855306 2.479254 3.843051 20 C 4.332047 2.799705 3.427166 3.398134 4.485196 21 O 3.918977 3.916724 3.201083 2.766334 4.251371 22 O 2.959632 5.469849 3.412897 2.792912 4.227764 23 O 5.471858 2.958269 4.314756 4.275125 5.314887 16 17 18 19 20 16 C 0.000000 17 H 1.082090 0.000000 18 H 1.081639 1.741622 0.000000 19 C 3.424421 3.393444 4.482689 0.000000 20 C 2.855646 2.478976 3.842671 2.304850 0.000000 21 O 3.199355 2.762665 4.249259 1.387423 1.387381 22 O 4.311193 4.269337 5.311538 1.189666 3.423367 23 O 3.414440 2.794919 4.228194 3.423423 1.189678 21 22 23 21 O 0.000000 22 O 2.257481 0.000000 23 O 2.257534 4.470711 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): 1.2631357 0.9514344 0.7032885 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 840.2756068977 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= 2.73D-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= 0.000458 0.000001 0.000336 Rot= 1.000000 0.000000 0.000082 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) = -605.714650847 A.U. after 12 cycles NFock= 12 Conv=0.54D-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= 1.09D-01 4.99D-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= 1.02D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 1.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.07D-11 6.72D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.36D-13 4.99D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000954374 0.000187125 0.000156708 2 6 -0.006834259 -0.001018307 -0.005988672 3 6 -0.006899147 0.001042292 -0.006008048 4 6 -0.000985672 -0.000197669 0.000146473 5 1 0.000695568 -0.000029498 0.002112793 6 1 0.000690821 0.000023154 0.002111651 7 6 0.006670702 -0.000732429 0.011664363 8 1 0.000230577 -0.000718918 0.000722163 9 6 0.006671656 0.000739153 0.011668920 10 1 0.000228537 0.000719626 0.000723677 11 1 -0.000682015 0.000104518 -0.000589027 12 1 -0.000674736 -0.000102570 -0.000587814 13 6 0.001045339 -0.000170356 -0.005757756 14 1 0.000460207 -0.000066244 0.000176251 15 1 0.000513774 0.000074278 -0.001137941 16 6 0.001064287 0.000205381 -0.005740631 17 1 0.000460591 0.000070716 0.000176183 18 1 0.000515661 -0.000071065 -0.001133213 19 6 0.003414825 0.000008040 0.004744690 20 6 0.003407416 -0.000022130 0.004732571 21 8 -0.004737983 -0.000016536 -0.007725430 22 8 -0.002151701 0.001056852 -0.002229719 23 8 -0.002150074 -0.001085412 -0.002238194 ------------------------------------------------------------------- Cartesian Forces: Max 0.011668920 RMS 0.003384255 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 = 0.000004783 at pt 28 Maximum DWI gradient std dev = 0.010046784 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 = 0.27980 NET REACTION COORDINATE UP TO THIS POINT = 4.76774 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378394 0.662727 -0.676931 2 6 0 1.147741 1.289447 -0.056017 3 6 0 1.150989 -1.287618 -0.058798 4 6 0 2.380012 -0.656385 -0.678489 5 1 0 3.155438 1.269102 -1.098082 6 1 0 3.158573 -1.259836 -1.101036 7 6 0 -0.071650 0.770001 -0.894593 8 1 0 -0.056962 1.208670 -1.880769 9 6 0 -0.070211 -0.769043 -0.895497 10 1 0 -0.055761 -1.206396 -1.882278 11 1 0 1.172549 -2.366874 -0.086276 12 1 0 1.166659 2.368818 -0.080877 13 6 0 1.007570 -0.778482 1.406986 14 1 0 0.104204 -1.172722 1.854061 15 1 0 1.841005 -1.156230 1.983390 16 6 0 1.004834 0.776512 1.408557 17 1 0 0.099701 1.166561 1.855722 18 1 0 1.836406 1.156003 1.986499 19 6 0 -1.336820 -1.153062 -0.160944 20 6 0 -1.339267 1.151210 -0.160471 21 8 0 -1.920265 -0.001626 0.343240 22 8 0 -1.773966 -2.235652 0.066576 23 8 0 -1.778642 2.232849 0.067328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514206 0.000000 3 C 2.385887 2.577069 0.000000 4 C 1.319113 2.385838 1.514256 0.000000 5 H 1.071847 2.262114 3.410974 2.117745 0.000000 6 H 2.117732 3.410916 2.262172 1.071847 2.528942 7 C 2.462032 1.568423 2.535192 2.844631 3.271790 8 H 2.770963 2.188048 3.318159 3.295868 3.306927 9 C 2.844891 2.534860 1.568540 2.462393 3.820980 10 H 3.297209 3.318566 2.188132 2.772113 4.129752 11 H 3.313822 3.656531 1.079821 2.175881 4.263323 12 H 2.175852 1.079824 3.656537 3.313793 2.489844 13 C 2.880790 2.536997 1.558304 2.499542 3.883465 14 H 3.866100 3.286281 2.183572 3.443794 4.897722 15 H 3.267216 3.259008 2.159610 2.761517 4.135873 16 C 2.499775 1.558365 2.536755 2.880984 3.339308 17 H 3.443926 2.183629 3.285360 3.865900 4.251236 18 H 2.762414 2.159615 3.259497 3.268397 3.356676 19 C 4.167271 3.485671 2.493539 3.785418 5.188978 20 C 3.785016 2.493036 3.487061 4.167586 4.592971 21 O 4.467727 3.352452 3.353806 4.468224 5.427239 22 O 5.118154 4.580145 3.077312 4.506079 6.159445 23 O 4.505569 3.077164 4.581740 5.118430 5.160634 6 7 8 9 10 6 H 0.000000 7 C 3.820628 0.000000 8 H 4.128095 1.079439 0.000000 9 C 3.272334 1.539045 2.209589 0.000000 10 H 3.308343 2.209506 2.415066 1.079455 0.000000 11 H 2.489891 3.470072 4.185262 2.179990 2.465984 12 H 4.263282 2.179854 2.466334 3.469817 4.185871 13 C 3.338964 2.976539 3.986393 2.542268 3.483251 14 H 4.250806 3.370489 4.432375 2.784501 3.739913 15 H 3.355652 3.956186 4.911900 3.477162 4.306232 16 C 3.883730 2.542314 3.483365 2.975420 3.985772 17 H 4.897603 2.784036 3.740011 3.368181 4.430321 18 H 4.137303 3.477121 4.306202 3.955615 4.912093 19 C 4.593880 2.416002 3.189610 1.513717 2.146381 20 C 5.189254 1.513640 2.146399 2.416224 3.189092 21 O 5.428040 2.354785 3.143712 2.355015 3.143370 22 O 5.161925 3.585481 4.313190 2.445262 2.794572 23 O 6.159546 2.445207 2.794317 3.585683 4.312504 11 12 13 14 15 11 H 0.000000 12 H 4.735699 0.000000 13 C 2.186330 3.484902 0.000000 14 H 2.516400 4.173164 1.082299 0.000000 15 H 2.489179 4.140279 1.081457 1.741688 0.000000 16 C 3.484757 2.186330 1.554997 2.192971 2.182913 17 H 4.172233 2.516791 2.192894 2.339288 2.905822 18 H 4.140986 2.488679 2.182896 2.905344 2.312240 19 C 2.788522 4.321743 2.845150 2.477334 3.833635 20 C 4.323383 2.787215 3.418812 3.397441 4.475997 21 O 3.917191 3.915096 3.210495 2.784334 4.262670 22 O 2.953394 5.465361 3.414233 2.802222 4.231707 23 O 5.467228 2.952161 4.315759 4.281989 5.315919 16 17 18 19 20 16 C 0.000000 17 H 1.082295 0.000000 18 H 1.081454 1.741654 0.000000 19 C 3.416128 3.392814 4.473551 0.000000 20 C 2.845533 2.477075 3.833328 2.304273 0.000000 21 O 3.208832 2.780741 4.260631 1.385790 1.385754 22 O 4.312282 4.276298 5.312647 1.189480 3.422185 23 O 3.415780 2.804192 4.232184 3.422237 1.189490 21 22 23 21 O 0.000000 22 O 2.255841 0.000000 23 O 2.255895 4.468504 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): 1.2700189 0.9543444 0.7033156 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 841.8104733363 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= 2.68D-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= 0.000521 0.000001 0.000367 Rot= 1.000000 0.000000 0.000073 0.000001 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) = -605.716506757 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= 1.10D-01 4.96D-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= 1.02D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-08 1.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.09D-11 6.92D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-13 5.28D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 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 0.000127457 0.000250208 0.000698386 2 6 -0.001397197 0.000564106 -0.002418247 3 6 -0.001435583 -0.000544254 -0.002432514 4 6 0.000101318 -0.000261189 0.000686452 5 1 0.000220284 -0.000209645 0.001221204 6 1 0.000216017 0.000203942 0.001219657 7 6 0.001671083 -0.000773891 0.005759317 8 1 -0.000102899 -0.000387016 0.000395301 9 6 0.001659317 0.000782937 0.005756198 10 1 -0.000104809 0.000387876 0.000395679 11 1 -0.000206407 -0.000026862 -0.000293737 12 1 -0.000201637 0.000028555 -0.000293194 13 6 0.001847633 -0.000219979 -0.003558857 14 1 0.000352555 -0.000021642 -0.000000016 15 1 0.000321279 0.000092578 -0.000553981 16 6 0.001864458 0.000251366 -0.003545994 17 1 0.000353505 0.000025787 0.000000158 18 1 0.000323322 -0.000090983 -0.000551064 19 6 0.001119197 0.000128516 0.002981551 20 6 0.001118981 -0.000141006 0.002976214 21 8 -0.005004540 -0.000014669 -0.005541269 22 8 -0.001419413 0.000557205 -0.001446646 23 8 -0.001423920 -0.000581939 -0.001454598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005759317 RMS 0.001756512 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 = 0.000002340 at pt 33 Maximum DWI gradient std dev = 0.020076344 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27775 NET REACTION COORDINATE UP TO THIS POINT = 5.04549 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380259 0.662749 -0.673910 2 6 0 1.147175 1.291779 -0.061461 3 6 0 1.150307 -1.289890 -0.064285 4 6 0 2.381794 -0.656453 -0.675510 5 1 0 3.171140 1.268039 -1.069402 6 1 0 3.174110 -1.258919 -1.072434 7 6 0 -0.069346 0.768474 -0.880480 8 1 0 -0.063471 1.199237 -1.870462 9 6 0 -0.067948 -0.767482 -0.881408 10 1 0 -0.062332 -1.196912 -1.871988 11 1 0 1.170724 -2.369061 -0.094041 12 1 0 1.165004 2.371066 -0.088633 13 6 0 1.015792 -0.779132 1.398399 14 1 0 0.116386 -1.173131 1.854002 15 1 0 1.853980 -1.153907 1.969570 16 6 0 1.013117 0.777269 1.400007 17 1 0 0.111946 1.167136 1.855673 18 1 0 1.849463 1.153726 1.972763 19 6 0 -1.336593 -1.152490 -0.153742 20 6 0 -1.339031 1.150599 -0.153271 21 8 0 -1.935104 -0.001663 0.330510 22 8 0 -1.777562 -2.235230 0.064154 23 8 0 -1.782265 2.232366 0.064887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513694 0.000000 3 C 2.386885 2.581672 0.000000 4 C 1.319204 2.386828 1.513736 0.000000 5 H 1.071580 2.261182 3.411308 2.117047 0.000000 6 H 2.117034 3.411245 2.261217 1.071578 2.526962 7 C 2.460572 1.557101 2.527962 2.842626 3.284206 8 H 2.773332 2.178695 3.306249 3.294058 3.333038 9 C 2.842945 2.527725 1.557160 2.460886 3.830194 10 H 3.295448 3.306734 2.178744 2.774421 4.144330 11 H 3.315282 3.661060 1.079774 2.176654 4.263975 12 H 2.176635 1.079777 3.661067 3.315249 2.490614 13 C 2.869714 2.537149 1.555125 2.486385 3.863480 14 H 3.858227 3.287446 2.182304 3.434743 4.882327 15 H 3.250414 3.256691 2.156435 2.742716 4.103179 16 C 2.486629 1.555179 2.536951 2.869949 3.316007 17 H 3.434886 2.182347 3.286550 3.858053 4.233782 18 H 2.743662 2.156464 3.257245 3.251688 3.318834 19 C 4.169011 3.485982 2.492299 3.787439 5.197793 20 C 3.787107 2.491903 3.487221 4.169257 4.603773 21 O 4.480252 3.365572 3.366772 4.480674 5.444780 22 O 5.121572 4.583629 3.079381 4.509976 6.168266 23 O 4.509559 3.079332 4.585080 5.121802 5.172307 6 7 8 9 10 6 H 0.000000 7 C 3.829776 0.000000 8 H 4.142622 1.079655 0.000000 9 C 3.284653 1.535957 2.201416 0.000000 10 H 3.334320 2.201336 2.396149 1.079671 0.000000 11 H 2.490627 3.464157 4.172728 2.172397 2.460783 12 H 4.263938 2.172313 2.461148 3.463979 4.173389 13 C 3.315653 2.960727 3.970416 2.524312 3.468764 14 H 4.233328 3.358827 4.419514 2.771461 3.730349 15 H 3.317765 3.939228 4.894869 3.459943 4.293211 16 C 3.863797 2.524366 3.468871 2.959698 3.969878 17 H 4.882254 2.770980 3.730400 3.356594 4.417527 18 H 4.104726 3.459949 4.293223 3.938756 4.895158 19 C 4.604538 2.413331 3.177827 1.512345 2.139645 20 C 5.197988 1.512267 2.139664 2.413476 3.177224 21 O 5.445459 2.353861 3.128809 2.354038 3.128401 22 O 5.173401 3.582259 4.298420 2.443594 2.787251 23 O 6.168325 2.443520 2.786967 3.582380 4.297628 11 12 13 14 15 11 H 0.000000 12 H 4.740134 0.000000 13 C 2.186151 3.486729 0.000000 14 H 2.517290 4.175495 1.082469 0.000000 15 H 2.490367 4.139604 1.081319 1.741539 0.000000 16 C 3.486605 2.186163 1.556405 2.194151 2.181947 17 H 4.174576 2.517678 2.194082 2.340272 2.904289 18 H 4.140337 2.489930 2.181936 2.903778 2.307640 19 C 2.787516 4.321768 2.842930 2.478429 3.832520 20 C 4.323237 2.786380 3.417123 3.398103 4.473535 21 O 3.928229 3.926347 3.233053 2.811045 4.286180 22 O 2.955559 5.468090 3.421002 2.814009 4.241222 23 O 5.469784 2.954522 4.321632 4.289897 5.321366 16 17 18 19 20 16 C 0.000000 17 H 1.082468 0.000000 18 H 1.081316 1.741510 0.000000 19 C 3.414563 3.393623 4.471198 0.000000 20 C 2.843351 2.478198 3.832300 2.303090 0.000000 21 O 3.231496 2.807602 4.284259 1.384601 1.384578 22 O 4.318280 4.284376 5.318188 1.189226 3.421026 23 O 3.422574 2.815966 4.241804 3.421064 1.189231 21 22 23 21 O 0.000000 22 O 2.254903 0.000000 23 O 2.254951 4.467599 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): 1.2756475 0.9536245 0.7012553 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 842.3820333019 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= 2.66D-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= 0.000649 0.000002 0.000340 Rot= 1.000000 0.000000 0.000019 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) = -605.717401781 A.U. after 12 cycles NFock= 12 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= 1.10D-01 4.89D-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= 1.03D-02 3.56D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-08 1.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.21D-11 7.05D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.55D-13 5.51D-08. 7 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-15 3.36D-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 0.000944825 0.000144992 0.000400669 2 6 0.000537829 0.000503227 -0.000647182 3 6 0.000516959 -0.000492542 -0.000654243 4 6 0.000928972 -0.000153739 0.000392344 5 1 0.000014415 -0.000160004 0.000422495 6 1 0.000012410 0.000155964 0.000420953 7 6 -0.000008114 -0.000182318 0.002044909 8 1 -0.000126511 -0.000118597 0.000175492 9 6 -0.000017254 0.000190276 0.002037367 10 1 -0.000127368 0.000119774 0.000175025 11 1 0.000028932 -0.000031603 -0.000088750 12 1 0.000031685 0.000032504 -0.000088857 13 6 0.002026751 -0.000143155 -0.001059981 14 1 0.000236216 0.000015230 -0.000004624 15 1 0.000209387 0.000024990 -0.000160728 16 6 0.002040467 0.000164844 -0.001053601 17 1 0.000237664 -0.000012142 -0.000004341 18 1 0.000211095 -0.000024449 -0.000159760 19 6 -0.000642215 0.000022865 0.001070790 20 6 -0.000640218 -0.000030212 0.001073679 21 8 -0.004407108 -0.000009848 -0.003552377 22 8 -0.000998690 -0.000024405 -0.000367097 23 8 -0.001010129 0.000008347 -0.000372180 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407108 RMS 0.000941993 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 = 0.000000149 at pt 18 Maximum DWI gradient std dev = 0.030727903 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 = 0.27215 NET REACTION COORDINATE UP TO THIS POINT = 5.31764 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385079 0.662751 -0.672704 2 6 0 1.150992 1.293393 -0.063231 3 6 0 1.154015 -1.291457 -0.066083 4 6 0 2.386540 -0.656518 -0.674337 5 1 0 3.181545 1.267187 -1.057352 6 1 0 3.184366 -1.258218 -1.060454 7 6 0 -0.069503 0.768041 -0.870807 8 1 0 -0.069018 1.194675 -1.862849 9 6 0 -0.068143 -0.767002 -0.871780 10 1 0 -0.067905 -1.192261 -1.864429 11 1 0 1.174600 -2.370580 -0.097083 12 1 0 1.169060 2.372635 -0.091693 13 6 0 1.028423 -0.779637 1.395574 14 1 0 0.131165 -1.172692 1.856608 15 1 0 1.869576 -1.153558 1.962869 16 6 0 1.025832 0.777887 1.397208 17 1 0 0.126845 1.166900 1.858306 18 1 0 1.865191 1.153406 1.966100 19 6 0 -1.341439 -1.152523 -0.150442 20 6 0 -1.343869 1.150599 -0.149942 21 8 0 -1.954922 -0.001702 0.314579 22 8 0 -1.782247 -2.235921 0.064168 23 8 0 -1.787017 2.232999 0.064887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513981 0.000000 3 C 2.387978 2.584854 0.000000 4 C 1.319271 2.387925 1.514014 0.000000 5 H 1.071287 2.260997 3.411767 2.116453 0.000000 6 H 2.116443 3.411712 2.261019 1.071287 2.525408 7 C 2.464813 1.554922 2.527075 2.846070 3.294428 8 H 2.778845 2.176418 3.302277 3.296853 3.349662 9 C 2.846422 2.526909 1.554951 2.465088 3.838337 10 H 3.298243 3.302802 2.176460 2.779864 4.154417 11 H 3.316277 3.664206 1.079764 2.177161 4.264187 12 H 2.177149 1.079768 3.664212 3.316247 2.490905 13 C 2.863349 2.537832 1.553761 2.478744 3.852566 14 H 3.853102 3.287462 2.181070 3.429116 4.873294 15 H 3.242062 3.257149 2.155850 2.732976 4.086931 16 C 2.478980 1.553800 2.537683 2.863624 3.303238 17 H 3.429256 2.181097 3.286620 3.852967 4.224016 18 H 2.733919 2.155890 3.257743 3.243383 3.299545 19 C 4.177908 3.493183 2.500742 3.797146 5.209114 20 C 3.796884 2.500448 3.494295 4.178111 4.616964 21 O 4.500203 3.386253 3.387308 4.500559 5.465854 22 O 5.129510 4.590880 3.087168 4.518704 6.178090 23 O 4.518418 3.087259 4.592234 5.129750 5.184479 6 7 8 9 10 6 H 0.000000 7 C 3.837884 0.000000 8 H 4.152713 1.079891 0.000000 9 C 3.294800 1.535043 2.197816 0.000000 10 H 3.350820 2.197742 2.386937 1.079907 0.000000 11 H 2.490902 3.463724 4.168400 2.171642 2.460847 12 H 4.264158 2.171584 2.461182 3.463600 4.169072 13 C 3.302908 2.955880 3.964796 2.518633 3.464075 14 H 4.223577 3.353432 4.413487 2.765576 3.726410 15 H 3.298501 3.934754 4.889629 3.455347 4.289936 16 C 3.852933 2.518680 3.464157 2.954957 3.964344 17 H 4.873273 2.765085 3.726409 3.351323 4.411613 18 H 4.088542 3.455371 4.289956 3.934375 4.889987 19 C 4.617597 2.413568 3.171865 1.513353 2.135701 20 C 5.209255 1.513276 2.135706 2.413653 3.171206 21 O 5.466427 2.356363 3.119158 2.356494 3.118708 22 O 5.185356 3.582102 4.291566 2.443742 2.783465 23 O 6.178158 2.443661 2.783129 3.582161 4.290690 11 12 13 14 15 11 H 0.000000 12 H 4.743221 0.000000 13 C 2.186434 3.488346 0.000000 14 H 2.518055 4.176415 1.082644 0.000000 15 H 2.491493 4.140771 1.081286 1.741761 0.000000 16 C 3.488249 2.186450 1.557527 2.194592 2.182283 17 H 4.175537 2.518433 2.194532 2.339597 2.903890 18 H 4.141511 2.491111 2.182277 2.903371 2.306970 19 C 2.795884 4.328140 2.854025 2.489422 3.844049 20 C 4.329455 2.794920 3.426690 3.405826 4.483229 21 O 3.946512 3.944844 3.267121 2.846196 4.320928 22 O 2.964300 5.474786 3.434133 2.829213 4.255865 23 O 5.476345 2.963512 4.332829 4.299816 5.333084 16 17 18 19 20 16 C 0.000000 17 H 1.082645 0.000000 18 H 1.081284 1.741738 0.000000 19 C 3.424278 3.401566 4.481020 0.000000 20 C 2.854483 2.489242 3.843919 2.303123 0.000000 21 O 3.265691 2.842969 4.319150 1.384555 1.384544 22 O 4.329589 4.294503 5.329980 1.189168 3.421481 23 O 3.435775 2.831216 4.256613 3.421500 1.189169 21 22 23 21 O 0.000000 22 O 2.254830 0.000000 23 O 2.254868 4.468923 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): 1.2779365 0.9486494 0.6975209 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 841.6825938958 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= 2.69D-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= 0.000779 0.000002 0.000263 Rot= 1.000000 0.000000 -0.000061 0.000001 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) = -605.717892455 A.U. after 11 cycles NFock= 11 Conv=0.64D-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= 1.10D-01 4.89D-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= 1.06D-02 3.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-08 1.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.41D-11 7.19D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.65D-13 5.77D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 0.000559610 0.000018321 -0.000084219 2 6 0.000509378 0.000100076 0.000007607 3 6 0.000497537 -0.000095773 0.000006096 4 6 0.000552215 -0.000025924 -0.000086162 5 1 0.000033014 -0.000025988 0.000065120 6 1 0.000032147 0.000024079 0.000064590 7 6 -0.000019664 -0.000026931 0.001002102 8 1 -0.000031326 -0.000037418 0.000083370 9 6 -0.000022834 0.000032604 0.000996594 10 1 -0.000031396 0.000038403 0.000082835 11 1 0.000044074 -0.000005712 -0.000008362 12 1 0.000045781 0.000005999 -0.000008708 13 6 0.001566777 -0.000046702 -0.000007474 14 1 0.000167624 0.000009950 0.000041485 15 1 0.000156188 -0.000000289 -0.000050437 16 6 0.001577420 0.000058752 -0.000005185 17 1 0.000169167 -0.000007967 0.000041811 18 1 0.000157647 0.000000395 -0.000050465 19 6 -0.000736932 -0.000025184 0.000214680 20 6 -0.000737297 0.000022446 0.000219446 21 8 -0.002992227 -0.000005420 -0.002897234 22 8 -0.000742135 -0.000107445 0.000186542 23 8 -0.000754771 0.000099729 0.000185969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992227 RMS 0.000637010 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 = 0.000000046 at pt 70 Maximum DWI gradient std dev = 0.012972694 at pt 34 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 = 0.27612 NET REACTION COORDINATE UP TO THIS POINT = 5.59376 # 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 2.388240 0.662735 -0.674610 2 6 0 1.155114 1.293883 -0.061948 3 6 0 1.158048 -1.291921 -0.064799 4 6 0 2.389652 -0.656573 -0.676243 5 1 0 3.185366 1.267086 -1.057885 6 1 0 3.188089 -1.258253 -1.060992 7 6 0 -0.069178 0.768046 -0.862575 8 1 0 -0.069919 1.191826 -1.856092 9 6 0 -0.067835 -0.766958 -0.863590 10 1 0 -0.068795 -1.189320 -1.857726 11 1 0 1.179002 -2.371033 -0.096219 12 1 0 1.173628 2.373113 -0.090866 13 6 0 1.041726 -0.779836 1.396968 14 1 0 0.146478 -1.172447 1.862697 15 1 0 1.885865 -1.153893 1.959768 16 6 0 1.039228 0.778176 1.398612 17 1 0 0.142308 1.166855 1.864435 18 1 0 1.881643 1.153747 1.962982 19 6 0 -1.346880 -1.152938 -0.150016 20 6 0 -1.349316 1.150999 -0.149473 21 8 0 -1.974241 -0.001734 0.295000 22 8 0 -1.786589 -2.236532 0.066243 23 8 0 -1.791445 2.233570 0.066971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514696 0.000000 3 C 2.388706 2.585807 0.000000 4 C 1.319309 2.388665 1.514721 0.000000 5 H 1.071239 2.261534 3.412442 2.116430 0.000000 6 H 2.116422 3.412400 2.261549 1.071239 2.525342 7 C 2.466845 1.554477 2.527052 2.847824 3.298370 8 H 2.778197 2.174873 3.299338 3.295164 3.352563 9 C 2.848164 2.526915 1.554491 2.467089 3.841667 10 H 3.296496 3.299859 2.174915 2.779151 4.154906 11 H 3.316706 3.665154 1.079773 2.177493 4.264530 12 H 2.177483 1.079776 3.665159 3.316682 2.491087 13 C 2.861038 2.538031 1.553230 2.475944 3.848556 14 H 3.851145 3.287003 2.180090 3.426977 4.869904 15 H 3.239207 3.257751 2.155839 2.729411 4.081186 16 C 2.476168 1.553260 2.537911 2.861323 3.298381 17 H 3.427111 2.180105 3.286221 3.851037 4.220214 18 H 2.730316 2.155881 3.258340 3.240500 3.292139 19 C 4.186046 3.500666 2.510227 3.805911 5.217470 20 C 3.805719 2.510029 3.501700 4.186249 4.626233 21 O 4.518064 3.405715 3.406651 4.518372 5.482860 22 O 5.136517 4.597160 3.095214 4.526427 6.185414 23 O 4.526282 3.095455 4.598473 5.136815 5.193077 6 7 8 9 10 6 H 0.000000 7 C 3.841230 0.000000 8 H 4.153274 1.080123 0.000000 9 C 3.298694 1.535005 2.195883 0.000000 10 H 3.353629 2.195816 2.381147 1.080138 0.000000 11 H 2.491084 3.463968 4.165444 2.171754 2.460965 12 H 4.264507 2.171713 2.461273 3.463868 4.166094 13 C 3.298079 2.955601 3.963029 2.518216 3.463231 14 H 4.219801 3.352481 4.412030 2.764597 3.726685 15 H 3.291150 3.934674 4.887563 3.455143 4.288964 16 C 3.848935 2.518259 3.463294 2.954757 3.962637 17 H 4.869913 2.764119 3.726658 3.350509 4.410284 18 H 4.082764 3.455176 4.288982 3.934347 4.887943 19 C 4.626760 2.414631 3.168476 1.514636 2.133330 20 C 5.217606 1.514569 2.133324 2.414688 3.167800 21 O 5.483357 2.358348 3.110985 2.358449 3.110517 22 O 5.193757 3.583252 4.289052 2.445067 2.783726 23 O 6.185539 2.444999 2.783353 3.583287 4.288142 11 12 13 14 15 11 H 0.000000 12 H 4.744152 0.000000 13 C 2.186403 3.488858 0.000000 14 H 2.517948 4.176415 1.082828 0.000000 15 H 2.491619 4.141516 1.081311 1.742192 0.000000 16 C 3.488778 2.186419 1.558015 2.194837 2.182793 17 H 4.175589 2.518309 2.194785 2.339306 2.904298 18 H 4.142232 2.491272 2.182790 2.903796 2.307646 19 C 2.804768 4.334685 2.870157 2.506295 3.860288 20 C 4.335889 2.803969 3.440448 3.418280 4.497535 21 O 3.963529 3.962053 3.303911 2.885428 4.358823 22 O 2.973081 5.480547 3.448501 2.845396 4.271353 23 O 5.482021 2.972548 4.344694 4.310584 5.346045 16 17 18 19 20 16 C 0.000000 17 H 1.082833 0.000000 18 H 1.081310 1.742174 0.000000 19 C 3.438163 3.414254 4.495433 0.000000 20 C 2.870663 2.506197 3.860256 2.303938 0.000000 21 O 3.302607 2.882448 4.357194 1.384519 1.384515 22 O 4.341534 4.305483 5.342990 1.189239 3.422442 23 O 3.450239 2.847484 4.272289 3.422449 1.189238 21 22 23 21 O 0.000000 22 O 2.254300 0.000000 23 O 2.254329 4.470105 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): 1.2785911 0.9431383 0.6940824 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 840.7478196249 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= 2.73D-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= 0.000775 0.000002 0.000227 Rot= 1.000000 0.000000 -0.000109 0.000001 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) = -605.718231816 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 4.83D-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= 1.08D-02 3.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-04 1.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-08 1.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.61D-11 7.45D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.75D-13 6.04D-08. 8 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.63D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000156307 -0.000001990 -0.000248221 2 6 0.000327039 0.000028206 0.000197970 3 6 0.000320402 -0.000026469 0.000198805 4 6 0.000153053 -0.000003956 -0.000247064 5 1 0.000007402 -0.000000131 -0.000031615 6 1 0.000006879 -0.000000767 -0.000031462 7 6 0.000034490 -0.000011897 0.000677219 8 1 0.000000317 -0.000018296 0.000050973 9 6 0.000033680 0.000015692 0.000674134 10 1 0.000000464 0.000018948 0.000050687 11 1 0.000028872 -0.000001647 0.000014148 12 1 0.000029945 0.000001731 0.000013777 13 6 0.001074496 -0.000017392 0.000217633 14 1 0.000121020 0.000007016 0.000046583 15 1 0.000104546 -0.000000563 -0.000022167 16 6 0.001082263 0.000024408 0.000218028 17 1 0.000122449 -0.000005742 0.000046798 18 1 0.000105628 0.000000480 -0.000022597 19 6 -0.000492161 -0.000013185 0.000007190 20 6 -0.000493377 0.000012125 0.000010858 21 8 -0.001936431 -0.000003078 -0.002422300 22 8 -0.000388902 -0.000042441 0.000299131 23 8 -0.000398379 0.000038948 0.000301491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422300 RMS 0.000457817 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 = 0.000000077 at pt 71 Maximum DWI gradient std dev = 0.009843423 at pt 73 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 = 0.27913 NET REACTION COORDINATE UP TO THIS POINT = 5.87289 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389196 0.662719 -0.678156 2 6 0 1.158642 1.294177 -0.059171 3 6 0 1.161505 -1.292198 -0.062003 4 6 0 2.390575 -0.656627 -0.679766 5 1 0 3.184810 1.267026 -1.064674 6 1 0 3.187467 -1.258314 -1.067739 7 6 0 -0.068411 0.768129 -0.854718 8 1 0 -0.068631 1.189397 -1.849544 9 6 0 -0.067074 -0.766998 -0.855766 10 1 0 -0.067476 -1.186811 -1.851221 11 1 0 1.182754 -2.371310 -0.093499 12 1 0 1.177525 2.373405 -0.088200 13 6 0 1.054196 -0.779911 1.400025 14 1 0 0.161009 -1.172370 1.870200 15 1 0 1.901293 -1.154255 1.958235 16 6 0 1.051793 0.778333 1.401665 17 1 0 0.157003 1.166975 1.871980 18 1 0 1.897249 1.154109 1.961397 19 6 0 -1.351637 -1.153348 -0.150751 20 6 0 -1.354086 1.151401 -0.150162 21 8 0 -1.992616 -0.001763 0.272958 22 8 0 -1.789263 -2.237031 0.069637 23 8 0 -1.794197 2.234040 0.070400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515304 0.000000 3 C 2.389261 2.586378 0.000000 4 C 1.319347 2.389233 1.515321 0.000000 5 H 1.071254 2.262108 3.413026 2.116460 0.000000 6 H 2.116454 3.412997 2.262118 1.071255 2.525344 7 C 2.466195 1.554117 2.527061 2.847306 3.297943 8 H 2.773167 2.173157 3.296491 3.289967 3.347675 9 C 2.847613 2.526932 1.554124 2.466414 3.841308 10 H 3.291213 3.296985 2.173200 2.774062 4.149379 11 H 3.317025 3.665727 1.079780 2.177769 4.264845 12 H 2.177761 1.079784 3.665732 3.317007 2.491339 13 C 2.860462 2.538110 1.552894 2.475205 3.847624 14 H 3.850518 3.286579 2.179165 3.426265 4.869037 15 H 3.238827 3.258263 2.155848 2.728751 4.080196 16 C 2.475413 1.552918 2.538003 2.860735 3.297183 17 H 3.426391 2.179176 3.285855 3.850426 4.219190 18 H 2.729601 2.155889 3.258817 3.240043 3.290543 19 C 4.191669 3.507174 2.518539 3.811921 5.222339 20 C 3.811791 2.518425 3.508154 4.191889 4.631553 21 O 4.532817 3.423477 3.424310 4.533089 5.495892 22 O 5.140745 4.601757 3.101140 4.531041 6.189223 23 O 4.531023 3.101514 4.603049 5.141111 5.197502 6 7 8 9 10 6 H 0.000000 7 C 3.840911 0.000000 8 H 4.147853 1.080344 0.000000 9 C 3.298236 1.535128 2.194329 0.000000 10 H 3.348674 2.194268 2.376209 1.080358 0.000000 11 H 2.491341 3.464238 4.162726 2.171851 2.460833 12 H 4.264827 2.171823 2.461120 3.464147 4.163341 13 C 3.296904 2.956441 3.962147 2.519127 3.463281 14 H 4.218806 3.353111 4.412162 2.765364 3.728456 15 H 3.289619 3.935480 4.885948 3.455870 4.288248 16 C 3.847985 2.519172 3.463334 2.955656 3.961795 17 H 4.869054 2.764919 3.728426 3.351277 4.410547 18 H 4.081680 3.455909 4.288264 3.935178 4.886319 19 C 4.631993 2.415433 3.165510 1.515393 2.131147 20 C 5.222488 1.515340 2.131135 2.415477 3.164838 21 O 5.496331 2.359439 3.102514 2.359516 3.102038 22 O 5.198014 3.584237 4.287685 2.446079 2.785176 23 O 6.189417 2.446032 2.784787 3.584266 4.286772 11 12 13 14 15 11 H 0.000000 12 H 4.744721 0.000000 13 C 2.186250 3.489043 0.000000 14 H 2.517446 4.176261 1.082992 0.000000 15 H 2.491412 4.141995 1.081345 1.742604 0.000000 16 C 3.488970 2.186267 1.558246 2.195054 2.183189 17 H 4.175491 2.517786 2.195008 2.339348 2.904839 18 H 4.142666 2.491091 2.183188 2.904368 2.308369 19 C 2.812445 4.340341 2.886588 2.524421 3.876774 20 C 4.341458 2.811794 3.454397 3.431805 4.512081 21 O 3.978947 3.977644 3.340487 2.925680 4.396695 22 O 2.979518 5.484785 3.460980 2.859911 4.284788 23 O 5.486196 2.979213 4.354899 4.320386 5.357342 16 17 18 19 20 16 C 0.000000 17 H 1.082999 0.000000 18 H 1.081344 1.742589 0.000000 19 C 3.452225 3.428022 4.510076 0.000000 20 C 2.887144 2.524419 3.876838 2.304750 0.000000 21 O 3.339304 2.922958 4.395216 1.384388 1.384391 22 O 4.351817 4.315513 5.354340 1.189309 3.423326 23 O 3.462803 2.862080 4.285895 3.423326 1.189308 21 22 23 21 O 0.000000 22 O 2.253690 0.000000 23 O 2.253711 4.471074 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): 1.2785942 0.9384391 0.6913264 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 839.9272488466 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= 2.76D-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= 0.000686 0.000002 0.000199 Rot= 1.000000 0.000001 -0.000128 0.000001 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) = -605.718473100 A.U. after 11 cycles NFock= 11 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= 1.10D-01 4.73D-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= 1.10D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 1.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-08 1.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.81D-11 7.80D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-13 6.30D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000010500 0.000002286 -0.000219375 2 6 0.000189931 0.000013980 0.000181100 3 6 0.000186163 -0.000013017 0.000182643 4 6 0.000008978 -0.000006156 -0.000217675 5 1 -0.000012389 -0.000001722 -0.000036757 6 1 -0.000012643 0.000001159 -0.000036491 7 6 0.000024837 -0.000015472 0.000448113 8 1 0.000003213 -0.000011281 0.000033964 9 6 0.000024729 0.000017399 0.000446476 10 1 0.000003397 0.000011641 0.000033863 11 1 0.000016498 -0.000001001 0.000014459 12 1 0.000017127 0.000001040 0.000014089 13 6 0.000673399 -0.000009824 0.000197183 14 1 0.000081798 0.000006130 0.000034003 15 1 0.000063229 0.000000716 -0.000013210 16 6 0.000678720 0.000014824 0.000196883 17 1 0.000082977 -0.000005275 0.000034076 18 1 0.000063904 -0.000000805 -0.000013748 19 6 -0.000324489 -0.000004415 -0.000022415 20 6 -0.000325358 0.000003505 -0.000019705 21 8 -0.001219408 -0.000001872 -0.001850066 22 8 -0.000114991 -0.000008832 0.000304466 23 8 -0.000120122 0.000006991 0.000308123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850066 RMS 0.000318401 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 = 0.000000099 at pt 47 Maximum DWI gradient std dev = 0.014502575 at pt 145 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 = 0.28006 NET REACTION COORDINATE UP TO THIS POINT = 6.15295 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389038 0.662705 -0.682005 2 6 0 1.161494 1.294431 -0.056139 3 6 0 1.164298 -1.292436 -0.058931 4 6 0 2.390393 -0.656678 -0.683578 5 1 0 3.182528 1.266942 -1.073012 6 1 0 3.185136 -1.258341 -1.076006 7 6 0 -0.067635 0.768181 -0.847525 8 1 0 -0.066842 1.187159 -1.843546 9 6 0 -0.066297 -0.767020 -0.848595 10 1 0 -0.065639 -1.184520 -1.845251 11 1 0 1.185751 -2.371548 -0.090382 12 1 0 1.180644 2.373658 -0.085167 13 6 0 1.065316 -0.779938 1.403347 14 1 0 0.174156 -1.172398 1.877654 15 1 0 1.915197 -1.154550 1.957194 16 6 0 1.063009 0.778455 1.404971 17 1 0 0.170325 1.167224 1.879471 18 1 0 1.911340 1.154424 1.960273 19 6 0 -1.355818 -1.153693 -0.151984 20 6 0 -1.358275 1.151731 -0.151343 21 8 0 -2.010514 -0.001793 0.249091 22 8 0 -1.789977 -2.237535 0.074701 23 8 0 -1.794963 2.234516 0.075531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515800 0.000000 3 C 2.389725 2.586870 0.000000 4 C 1.319385 2.389707 1.515810 0.000000 5 H 1.071268 2.262601 3.413506 2.116472 0.000000 6 H 2.116466 3.413488 2.262607 1.071268 2.525287 7 C 2.464501 1.553702 2.526990 2.845875 3.295932 8 H 2.766870 2.171437 3.293774 3.283788 3.340432 9 C 2.846144 2.526864 1.553703 2.464696 3.839561 10 H 3.284938 3.294234 2.171481 2.767705 4.142053 11 H 3.317319 3.666219 1.079784 2.178031 4.265124 12 H 2.178024 1.079787 3.666224 3.317307 2.491625 13 C 2.860446 2.538180 1.552646 2.475132 3.847682 14 H 3.850346 3.286280 2.178337 3.426015 4.868995 15 H 3.239184 3.258693 2.155834 2.728986 4.080674 16 C 2.475322 1.552667 2.538081 2.860698 3.297177 17 H 3.426133 2.178344 3.285622 3.850265 4.219060 18 H 2.729765 2.155872 3.259199 3.240297 3.290804 19 C 4.195732 3.512742 2.525647 3.816243 5.225356 20 C 3.816162 2.525601 3.513668 4.195965 4.634828 21 O 4.545828 3.440203 3.440940 4.546067 5.506844 22 O 5.142778 4.604681 3.104644 4.533165 6.190671 23 O 4.533245 3.105114 4.605941 5.143194 5.199111 6 7 8 9 10 6 H 0.000000 7 C 3.839208 0.000000 8 H 4.140646 1.080556 0.000000 9 C 3.296199 1.535202 2.192885 0.000000 10 H 3.341365 2.192829 2.371680 1.080569 0.000000 11 H 2.491630 3.464410 4.160165 2.171870 2.460606 12 H 4.265111 2.171853 2.460873 3.464324 4.160738 13 C 3.296923 2.957478 3.961511 2.520309 3.463544 14 H 4.218708 3.354237 4.412813 2.766691 3.730639 15 H 3.289958 3.936364 4.884434 3.456725 4.287563 16 C 3.848014 2.520357 3.463591 2.956753 3.961194 17 H 4.869014 2.766291 3.730616 3.352556 4.411341 18 H 4.082031 3.456769 4.287576 3.936081 4.884784 19 C 4.635194 2.415945 3.162661 1.515799 2.129006 20 C 5.225517 1.515760 2.128991 2.415983 3.162009 21 O 5.507230 2.360128 3.093638 2.360184 3.093162 22 O 5.199490 3.584870 4.286887 2.446623 2.787185 23 O 6.190918 2.446596 2.786793 3.584901 4.285997 11 12 13 14 15 11 H 0.000000 12 H 4.745211 0.000000 13 C 2.186082 3.489146 0.000000 14 H 2.516833 4.176146 1.083124 0.000000 15 H 2.491132 4.142349 1.081378 1.742948 0.000000 16 C 3.489077 2.186098 1.558395 2.195294 2.183502 17 H 4.175442 2.517147 2.195254 2.339626 2.905383 18 H 4.142962 2.490837 2.183501 2.904950 2.308979 19 C 2.818961 4.345147 2.901833 2.541771 3.892065 20 C 4.346180 2.818438 3.467304 3.444814 4.525536 21 O 3.993382 3.992240 3.376174 2.965690 4.433697 22 O 2.983316 5.487554 3.470243 2.871058 4.294758 23 O 5.488898 2.983189 4.362479 4.328064 5.365790 16 17 18 19 20 16 C 0.000000 17 H 1.083133 0.000000 18 H 1.081377 1.742936 0.000000 19 C 3.465260 3.441304 4.523643 0.000000 20 C 2.902424 2.541862 3.892211 2.305425 0.000000 21 O 3.375114 2.963241 4.432372 1.384327 1.384334 22 O 4.359512 4.323467 5.362883 1.189368 3.424119 23 O 3.472107 2.873268 4.295990 3.424116 1.189366 21 22 23 21 O 0.000000 22 O 2.253352 0.000000 23 O 2.253367 4.472054 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): 1.2783711 0.9345798 0.6891024 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 839.2373415246 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= 2.79D-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= 0.000589 0.000002 0.000174 Rot= 1.000000 0.000001 -0.000126 0.000001 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) = -605.718631263 A.U. after 11 cycles NFock= 11 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= 1.10D-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= 1.12D-02 3.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-04 1.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.98D-11 8.13D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.92D-13 6.54D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000015467 0.000004942 -0.000126081 2 6 0.000092886 0.000006675 0.000104313 3 6 0.000090964 -0.000005928 0.000106056 4 6 -0.000016133 -0.000007102 -0.000124575 5 1 -0.000014474 -0.000003531 -0.000019424 6 1 -0.000014548 0.000003147 -0.000019201 7 6 0.000000373 -0.000018795 0.000243936 8 1 -0.000000423 -0.000006391 0.000019233 9 6 0.000000468 0.000019219 0.000243229 10 1 -0.000000246 0.000006524 0.000019246 11 1 0.000007946 -0.000000518 0.000008343 12 1 0.000008247 0.000000557 0.000007981 13 6 0.000349761 -0.000006931 0.000113340 14 1 0.000048032 0.000005702 0.000017510 15 1 0.000030554 0.000001511 -0.000009806 16 6 0.000353092 0.000011011 0.000112740 17 1 0.000048933 -0.000005130 0.000017446 18 1 0.000030882 -0.000001547 -0.000010347 19 6 -0.000213107 -0.000006951 -0.000007919 20 6 -0.000213483 0.000005926 -0.000005839 21 8 -0.000634380 -0.000000950 -0.001243866 22 8 0.000030679 0.000038552 0.000274701 23 8 0.000029443 -0.000039992 0.000278986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243866 RMS 0.000196784 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 = 0.000000083 at pt 63 Maximum DWI gradient std dev = 0.024340899 at pt 195 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 = 0.28008 NET REACTION COORDINATE UP TO THIS POINT = 6.43303 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388548 0.662689 -0.685296 2 6 0 1.163588 1.294660 -0.053672 3 6 0 1.166339 -1.292638 -0.056380 4 6 0 2.389884 -0.656728 -0.686807 5 1 0 3.180201 1.266842 -1.080146 6 1 0 3.182771 -1.258363 -1.083023 7 6 0 -0.067033 0.768203 -0.841718 8 1 0 -0.065252 1.185171 -1.838799 9 6 0 -0.065686 -0.767039 -0.842798 10 1 0 -0.063963 -1.182520 -1.840513 11 1 0 1.187925 -2.371749 -0.087720 12 1 0 1.182917 2.373882 -0.082671 13 6 0 1.074258 -0.779926 1.406087 14 1 0 0.184882 -1.172506 1.883838 15 1 0 1.926482 -1.154734 1.956237 16 6 0 1.072059 0.778594 1.407669 17 1 0 0.181256 1.167640 1.885672 18 1 0 1.922841 1.154686 1.959174 19 6 0 -1.359381 -1.153952 -0.153567 20 6 0 -1.361831 1.151955 -0.152849 21 8 0 -2.027850 -0.001830 0.223468 22 8 0 -1.788517 -2.237871 0.082428 23 8 0 -1.793497 2.234811 0.083405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516200 0.000000 3 C 2.390111 2.587300 0.000000 4 C 1.319418 2.390100 1.516206 0.000000 5 H 1.071271 2.262996 3.413894 2.116468 0.000000 6 H 2.116464 3.413882 2.263000 1.071271 2.525208 7 C 2.462819 1.553255 2.526861 2.844445 3.293937 8 H 2.761284 2.169958 3.291409 3.278319 3.333945 9 C 2.844677 2.526744 1.553252 2.462991 3.837810 10 H 3.279350 3.291824 2.170000 2.762040 4.135473 11 H 3.317591 3.666648 1.079782 2.178281 4.265374 12 H 2.178275 1.079785 3.666652 3.317581 2.491914 13 C 2.860485 2.538263 1.552470 2.475127 3.847805 14 H 3.850264 3.286140 2.177644 3.425824 4.869040 15 H 3.239480 3.259029 2.155798 2.729181 4.081111 16 C 2.475293 1.552487 2.538174 2.860706 3.297252 17 H 3.425929 2.177651 3.285563 3.850195 4.218956 18 H 2.729865 2.155830 3.259470 3.240457 3.291048 19 C 4.198796 3.517250 2.531392 3.819498 5.227485 20 C 3.819453 2.531391 3.518094 4.199025 4.637147 21 O 4.557632 3.455860 3.456493 4.557836 5.516587 22 O 5.143007 4.605672 3.105464 4.533296 6.190537 23 O 4.533428 3.105966 4.606850 5.143433 5.198893 6 7 8 9 10 6 H 0.000000 7 C 3.837503 0.000000 8 H 4.134213 1.080758 0.000000 9 C 3.294174 1.535243 2.191607 0.000000 10 H 3.334791 2.191557 2.367693 1.080769 0.000000 11 H 2.491921 3.464496 4.157934 2.171814 2.460441 12 H 4.265363 2.171804 2.460680 3.464418 4.158452 13 C 3.297029 2.958356 3.960981 2.521333 3.463819 14 H 4.218646 3.355364 4.413529 2.767983 3.732669 15 H 3.290304 3.937047 4.883079 3.457404 4.286952 16 C 3.848096 2.521384 3.463861 2.957710 3.960707 17 H 4.869059 2.767644 3.732661 3.353881 4.412238 18 H 4.082302 3.457450 4.286962 3.936790 4.883395 19 C 4.637450 2.416277 3.160106 1.516044 2.127137 20 C 5.227644 1.516016 2.127121 2.416311 3.159501 21 O 5.516917 2.360588 3.084430 2.360627 3.083975 22 O 5.199175 3.585252 4.286954 2.446945 2.790261 23 O 6.190805 2.446930 2.789882 3.585288 4.286129 11 12 13 14 15 11 H 0.000000 12 H 4.745637 0.000000 13 C 2.185928 3.489228 0.000000 14 H 2.516211 4.176135 1.083215 0.000000 15 H 2.490854 4.142604 1.081404 1.743195 0.000000 16 C 3.489165 2.185943 1.558522 2.195589 2.183741 17 H 4.175516 2.516490 2.195556 2.340149 2.905893 18 H 4.143142 2.490594 2.183740 2.905512 2.309425 19 C 2.824205 4.349014 2.914621 2.556582 3.904891 20 C 4.349941 2.823787 3.478070 3.455942 4.536746 21 O 4.006814 4.005841 3.409852 3.003913 4.468604 22 O 2.984305 5.488620 3.474645 2.876523 4.299484 23 O 5.489859 2.984286 4.366021 4.331899 5.369801 16 17 18 19 20 16 C 0.000000 17 H 1.083224 0.000000 18 H 1.081404 1.743184 0.000000 19 C 3.476218 3.452803 4.535027 0.000000 20 C 2.915207 2.556742 3.905089 2.305908 0.000000 21 O 3.408934 3.001788 4.467456 1.384338 1.384347 22 O 4.363281 4.327724 5.367103 1.189425 3.424666 23 O 3.476442 2.878657 4.300738 3.424664 1.189424 21 22 23 21 O 0.000000 22 O 2.253231 0.000000 23 O 2.253243 4.472685 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): 1.2782203 0.9316219 0.6874054 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 838.6969530078 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= 2.82D-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= 0.000469 0.000003 0.000134 Rot= 1.000000 0.000002 -0.000104 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) = -605.718715304 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 4.66D-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= 1.14D-02 3.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-08 1.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.13D-11 8.41D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-13 6.73D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000009273 0.000003704 -0.000039529 2 6 0.000026404 0.000001911 0.000032905 3 6 0.000025672 -0.000001269 0.000034686 4 6 -0.000009470 -0.000004815 -0.000038258 5 1 -0.000007786 -0.000002569 -0.000004135 6 1 -0.000007734 0.000002288 -0.000003973 7 6 -0.000016748 -0.000018657 0.000082285 8 1 -0.000004005 -0.000002470 0.000007329 9 6 -0.000016632 0.000018229 0.000082190 10 1 -0.000003844 0.000002453 0.000007409 11 1 0.000002371 -0.000000113 0.000002356 12 1 0.000002456 0.000000156 0.000002015 13 6 0.000102981 -0.000004404 0.000035915 14 1 0.000019594 0.000005279 0.000003377 15 1 0.000006780 0.000001620 -0.000006461 16 6 0.000104798 0.000007880 0.000035166 17 1 0.000020242 -0.000004932 0.000003171 18 1 0.000006816 -0.000001626 -0.000006982 19 6 -0.000137155 -0.000030752 0.000023089 20 6 -0.000137599 0.000030265 0.000024939 21 8 -0.000127872 0.000000208 -0.000616773 22 8 0.000079214 0.000111968 0.000167444 23 8 0.000080791 -0.000114353 0.000171832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616773 RMS 0.000091742 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 = 0.000000058 at pt 127 Maximum DWI gradient std dev = 0.055809459 at pt 397 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 = 0.27939 NET REACTION COORDINATE UP TO THIS POINT = 6.71242 # OF POINTS ALONG THE PATH = 24 # 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 2.357688 0.706982 -0.645398 2 6 0 1.451272 1.368703 0.123857 3 6 0 1.455402 -1.366699 0.120977 4 6 0 2.359614 -0.700822 -0.647048 5 1 0 2.902339 1.230219 -1.408055 6 1 0 2.905673 -1.220489 -1.411111 7 6 0 -0.338336 0.680933 -1.147597 8 1 0 -0.003265 1.323770 -1.924877 9 6 0 -0.337367 -0.680195 -1.148434 10 1 0 -0.001073 -1.321448 -1.926528 11 1 0 1.316208 -2.424784 0.000338 12 1 0 1.309504 2.426719 0.005761 13 6 0 1.006485 -0.780644 1.447289 14 1 0 0.053786 -1.181562 1.756742 15 1 0 1.730333 -1.122671 2.179517 16 6 0 1.003540 0.778474 1.448754 17 1 0 0.049101 1.175092 1.758417 18 1 0 1.725566 1.121874 2.182145 19 6 0 -1.375309 -1.144802 -0.199037 20 6 0 -1.377493 1.143060 -0.198396 21 8 0 -1.905074 -0.001555 0.400318 22 8 0 -1.750575 -2.240476 0.078260 23 8 0 -1.755316 2.237863 0.079009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360594 0.000000 3 C 2.387804 2.735407 0.000000 4 C 1.407807 2.387952 1.360461 0.000000 5 H 1.073344 2.114599 3.342985 2.145367 0.000000 6 H 2.145169 3.342951 2.114700 1.073325 2.450712 7 C 2.742523 2.300505 3.003261 3.072252 3.297200 8 H 2.755286 2.512969 3.681285 3.363781 2.952692 9 C 3.072561 3.002655 2.301459 2.743268 3.769984 10 H 3.364458 3.681073 2.513094 2.755919 3.899951 11 H 3.362977 3.797900 1.073998 2.116566 4.225924 12 H 2.116647 1.073985 3.797971 3.363095 2.442870 13 C 2.901400 2.563006 1.517924 2.494711 3.973767 14 H 3.826858 3.335136 2.162066 3.365436 4.893555 15 H 3.423645 3.241999 2.091106 2.926333 4.447512 16 C 2.494855 1.517955 2.562995 2.901662 3.459895 17 H 3.365565 2.162257 3.334606 3.826720 4.262693 18 H 2.926894 2.091103 3.242591 3.424700 3.779692 19 C 4.190896 3.796252 2.857371 3.787807 5.039913 20 C 3.787025 2.855990 3.798182 4.191320 4.448352 21 O 4.445975 3.635808 3.637919 4.446742 5.281922 22 O 5.107741 4.824944 3.323191 4.448625 5.992033 23 O 4.448053 3.322599 4.827354 5.108394 4.992040 6 7 8 9 10 6 H 0.000000 7 C 3.769409 0.000000 8 H 3.898607 1.062863 0.000000 9 C 3.298216 1.361129 2.174940 0.000000 10 H 2.953814 2.174859 2.645220 1.062888 0.000000 11 H 2.443136 3.701452 4.415781 2.664128 2.581742 12 H 4.225803 2.663340 2.582097 3.700982 4.415893 13 C 3.459889 3.267749 4.101178 2.924689 3.562343 14 H 4.262636 3.472439 4.453567 2.973956 3.686334 15 H 3.779365 4.313012 5.082961 3.942896 4.460593 16 C 3.974015 2.924241 3.562639 3.266670 4.100177 17 H 4.893334 2.973082 3.686666 3.470048 4.451298 18 H 4.448686 3.942246 4.460634 4.312297 5.082549 19 C 4.449906 2.303994 3.309815 1.481397 2.214488 20 C 5.040095 1.481347 2.214022 2.304060 3.309800 21 O 5.283026 2.305753 3.283275 2.305838 3.283528 22 O 4.993921 3.468685 4.446291 2.436476 2.815057 23 O 5.992119 2.436478 2.814393 3.468755 4.446150 11 12 13 14 15 11 H 0.000000 12 H 4.851511 0.000000 13 C 2.211966 3.529448 0.000000 14 H 2.494848 4.202672 1.078949 0.000000 15 H 2.572124 4.183358 1.084941 1.730034 0.000000 16 C 3.529382 2.211912 1.559122 2.199689 2.162544 17 H 4.201846 2.495394 2.199611 2.356659 2.878121 18 H 4.184093 2.571454 2.162560 2.877783 2.244551 19 C 2.987033 4.472798 2.918208 2.422547 3.911908 20 C 4.474934 2.984864 3.477394 3.357825 4.521791 21 O 4.050763 4.047926 3.190659 2.658841 4.199838 22 O 3.073304 5.581402 3.406865 2.682223 4.216811 23 O 5.583971 3.071507 4.314061 4.216646 5.277791 16 17 18 19 20 16 C 0.000000 17 H 1.078958 0.000000 18 H 1.084946 1.730004 0.000000 19 C 3.474641 3.352980 4.519212 0.000000 20 C 2.918107 2.421841 3.911062 2.287863 0.000000 21 O 3.188683 2.654756 4.197446 1.395311 1.395329 22 O 4.310159 4.210447 5.274020 1.190890 3.415267 23 O 3.408417 2.684365 4.217245 3.415281 1.190923 21 22 23 21 O 0.000000 22 O 2.267236 0.000000 23 O 2.267302 4.478342 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): 1.1993785 0.8979069 0.6852150 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 823.5662313463 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= 2.74D-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= -0.008269 -0.000018 -0.004709 Rot= 1.000000 -0.000005 0.000522 -0.000007 Ang= -0.06 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) = -605.604142859 A.U. after 17 cycles NFock= 17 Conv=0.37D-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 9.02D-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= 1.09D-02 2.88D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-08 1.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.86D-11 8.27D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.21D-13 6.05D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 473 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 -0.000233348 0.001219804 0.000243576 2 6 0.005116737 0.001859630 0.003164549 3 6 0.005036638 -0.001923420 0.003172854 4 6 -0.000153938 -0.001106079 0.000179620 5 1 -0.000298413 -0.000043927 -0.000134311 6 1 -0.000311361 0.000000021 -0.000133646 7 6 -0.004665073 -0.000592471 -0.004207908 8 1 0.000157878 -0.000231194 0.000321858 9 6 -0.004632416 0.000631913 -0.004175423 10 1 0.000122396 0.000212265 0.000365521 11 1 0.000286658 -0.000070643 0.000186983 12 1 0.000274602 0.000080984 0.000172086 13 6 0.000264413 -0.000074687 0.000102506 14 1 -0.000034697 -0.000018090 -0.000173401 15 1 -0.000193632 0.000056801 0.000215196 16 6 0.000262738 0.000081755 0.000119680 17 1 -0.000018932 0.000016762 -0.000181043 18 1 -0.000196030 -0.000068422 0.000212563 19 6 -0.000679736 0.000184504 -0.000097531 20 6 -0.000772274 -0.000163817 -0.000048019 21 8 -0.000259795 0.000019870 0.000624364 22 8 0.000439545 0.000091413 0.000039416 23 8 0.000488041 -0.000162974 0.000030510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005116737 RMS 0.001542111 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 = 0.000013179 at pt 13 Maximum DWI gradient std dev = 0.055398482 at pt 15 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 0.28050 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356278 0.711493 -0.643961 2 6 0 1.468650 1.374031 0.133441 3 6 0 1.472697 -1.372007 0.130513 4 6 0 2.358227 -0.705257 -0.645632 5 1 0 2.892817 1.230493 -1.415239 6 1 0 2.896035 -1.220964 -1.418231 7 6 0 -0.353734 0.676369 -1.160450 8 1 0 0.005342 1.324827 -1.921063 9 6 0 -0.352701 -0.675625 -1.161139 10 1 0 0.007346 -1.322815 -1.922363 11 1 0 1.326614 -2.428792 0.006847 12 1 0 1.319764 2.430706 0.012164 13 6 0 1.007214 -0.780831 1.447825 14 1 0 0.052390 -1.181724 1.750707 15 1 0 1.724035 -1.121123 2.187960 16 6 0 1.004322 0.778647 1.449302 17 1 0 0.047805 1.175330 1.752336 18 1 0 1.719333 1.120168 2.190612 19 6 0 -1.377582 -1.144235 -0.199575 20 6 0 -1.379860 1.142471 -0.198952 21 8 0 -1.905693 -0.001543 0.401771 22 8 0 -1.749647 -2.240427 0.078506 23 8 0 -1.754345 2.237792 0.079289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353216 0.000000 3 C 2.391965 2.746042 0.000000 4 C 1.416752 2.392015 1.353188 0.000000 5 H 1.073361 2.108853 3.343515 2.150630 0.000000 6 H 2.150633 3.343518 2.108865 1.073360 2.451461 7 C 2.759014 2.341361 3.032866 3.086852 3.303341 8 H 2.744825 2.522831 3.692560 3.359170 2.932962 9 C 3.087092 3.032218 2.342091 2.759665 3.772431 10 H 3.360090 3.692522 2.522692 2.745553 3.886194 11 H 3.368255 3.807579 1.073978 2.111995 4.226782 12 H 2.112003 1.073982 3.807627 3.368288 2.439771 13 C 2.902167 2.565922 1.517061 2.492691 3.974677 14 H 3.824474 3.339644 2.162986 3.359515 4.889788 15 H 3.431907 3.242231 2.087870 2.933323 4.458608 16 C 2.492798 1.517093 2.565910 2.902374 3.460660 17 H 3.359528 2.163123 3.339094 3.824252 4.258011 18 H 2.933857 2.087880 3.242803 3.432876 3.793599 19 C 4.193199 3.814919 2.878355 3.787867 5.035224 20 C 3.787150 2.877172 3.816835 4.193675 4.443295 21 O 4.445939 3.653820 3.655854 4.446715 5.276849 22 O 5.108268 4.839913 3.337717 4.444743 5.985902 23 O 4.444087 3.337172 4.842218 5.108845 4.984413 6 7 8 9 10 6 H 0.000000 7 C 3.771912 0.000000 8 H 3.884585 1.062057 0.000000 9 C 3.304206 1.351994 2.169674 0.000000 10 H 2.934118 2.169707 2.647643 1.062051 0.000000 11 H 2.439831 3.718625 4.421792 2.694046 2.585634 12 H 4.226743 2.693199 2.586125 3.717939 4.421964 13 C 3.460584 3.283094 4.097187 2.943999 3.556916 14 H 4.257937 3.477396 4.445998 2.983132 3.676055 15 H 3.793173 4.331275 5.081401 3.965824 4.458974 16 C 3.974892 2.943736 3.557475 3.281892 4.096124 17 H 4.889492 2.982368 3.676684 3.474877 4.443622 18 H 4.459739 3.965373 4.459318 4.330408 5.080909 19 C 4.444639 2.299162 3.312441 1.481412 2.217637 20 C 5.035449 1.481441 2.217590 2.299203 3.312420 21 O 5.277877 2.304057 3.287380 2.304096 3.287412 22 O 4.986170 3.462843 4.448516 2.436551 2.816471 23 O 5.985951 2.436537 2.816277 3.462841 4.448381 11 12 13 14 15 11 H 0.000000 12 H 4.859506 0.000000 13 C 2.212286 3.531682 0.000000 14 H 2.493967 4.204571 1.078954 0.000000 15 H 2.573945 4.184855 1.085095 1.728947 0.000000 16 C 3.531602 2.212276 1.559481 2.200017 2.161650 17 H 4.203781 2.494403 2.199944 2.357059 2.876319 18 H 4.185472 2.573481 2.161630 2.875921 2.241297 19 C 3.000895 4.483382 2.921171 2.418642 3.914190 20 C 4.485674 2.998682 3.479811 3.354757 4.522761 21 O 4.061442 4.058473 3.191637 2.654533 4.197482 22 O 3.082855 5.589738 3.406719 2.676648 4.215341 23 O 5.592367 3.080888 4.314068 4.213196 5.275219 16 17 18 19 20 16 C 0.000000 17 H 1.078940 0.000000 18 H 1.085089 1.728911 0.000000 19 C 3.477030 3.349935 4.520111 0.000000 20 C 2.921204 2.418022 3.913504 2.286707 0.000000 21 O 3.189703 2.650511 4.195117 1.395085 1.395040 22 O 4.310247 4.207129 5.271471 1.190545 3.414340 23 O 3.408267 2.678742 4.215828 3.414356 1.190540 21 22 23 21 O 0.000000 22 O 2.267476 0.000000 23 O 2.267493 4.478222 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): 1.1960442 0.8944740 0.6836341 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 822.6793682508 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= 2.73D-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= 0.000034 -0.000006 0.000106 Rot= 1.000000 0.000002 0.000033 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) = -605.605577996 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 8.82D-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= 1.10D-02 2.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.93D-09 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.71D-11 8.77D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-13 6.32D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-15 3.64D-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 -0.000449065 0.001962586 0.000511412 2 6 0.008575509 0.002870042 0.005078103 3 6 0.008572190 -0.002849201 0.005058602 4 6 -0.000450627 -0.001959566 0.000510677 5 1 -0.000429701 -0.000000898 -0.000252356 6 1 -0.000429596 0.000001265 -0.000252575 7 6 -0.007787451 -0.001485854 -0.006771634 8 1 0.000230262 -0.000145300 0.000335259 9 6 -0.007774563 0.001468485 -0.006744364 10 1 0.000233199 0.000143670 0.000338511 11 1 0.000507232 -0.000173342 0.000317825 12 1 0.000506834 0.000173326 0.000319223 13 6 0.000546505 -0.000132434 0.000346852 14 1 -0.000040674 -0.000011729 -0.000292848 15 1 -0.000312084 0.000088270 0.000373429 16 6 0.000557931 0.000131238 0.000349149 17 1 -0.000039115 0.000012946 -0.000293026 18 1 -0.000311092 -0.000091246 0.000373287 19 6 -0.001347579 0.000289948 -0.000324693 20 6 -0.001348524 -0.000291327 -0.000336921 21 8 -0.000442376 -0.000001278 0.001023024 22 8 0.000712157 0.000032079 0.000160703 23 8 0.000720628 -0.000031681 0.000172361 ------------------------------------------------------------------- Cartesian Forces: Max 0.008575509 RMS 0.002552963 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 = 0.000007818 at pt 14 Maximum DWI gradient std dev = 0.025833767 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 = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 0.56096 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355226 0.715503 -0.642780 2 6 0 1.485737 1.379387 0.143219 3 6 0 1.489779 -1.377328 0.140258 4 6 0 2.357179 -0.709262 -0.644459 5 1 0 2.884067 1.230950 -1.421765 6 1 0 2.887279 -1.221417 -1.424758 7 6 0 -0.369226 0.672548 -1.173422 8 1 0 0.011918 1.325827 -1.918102 9 6 0 -0.368176 -0.671836 -1.174067 10 1 0 0.013975 -1.323844 -1.919338 11 1 0 1.338950 -2.433253 0.014708 12 1 0 1.332085 2.435189 0.020051 13 6 0 1.008357 -0.781046 1.448661 14 1 0 0.051157 -1.181769 1.744178 15 1 0 1.717405 -1.119623 2.197229 16 6 0 1.005482 0.778861 1.450141 17 1 0 0.046600 1.175397 1.745804 18 1 0 1.712723 1.118606 2.199882 19 6 0 -1.380380 -1.143695 -0.200451 20 6 0 -1.382657 1.141927 -0.199844 21 8 0 -1.906354 -0.001545 0.403269 22 8 0 -1.748646 -2.240478 0.078848 23 8 0 -1.753335 2.237844 0.079645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347051 0.000000 3 C 2.396266 2.756719 0.000000 4 C 1.424768 2.396310 1.347025 0.000000 5 H 1.073395 2.103934 3.344708 2.155513 0.000000 6 H 2.155512 3.344705 2.103947 1.073394 2.452371 7 C 2.775980 2.382027 3.063274 3.102013 3.310198 8 H 2.736792 2.534572 3.705127 3.356189 2.916264 9 C 3.102240 3.062637 2.382680 2.776589 3.776114 10 H 3.357081 3.705089 2.534323 2.737450 3.874530 11 H 3.373392 3.817628 1.074007 2.107946 4.228147 12 H 2.107956 1.074010 3.817669 3.373420 2.436734 13 C 2.903074 2.568957 1.516324 2.491109 3.975646 14 H 3.821772 3.343741 2.163431 3.353593 4.885672 15 H 3.440953 3.243097 2.085511 2.941581 4.470282 16 C 2.491213 1.516352 2.568947 2.903265 3.461404 17 H 3.353594 2.163563 3.343194 3.821528 4.252976 18 H 2.942113 2.085519 3.243676 3.441903 3.808017 19 C 4.196073 3.833885 2.899738 3.788829 5.031507 20 C 3.788112 2.898579 3.835779 4.196541 4.439139 21 O 4.446284 3.671632 3.673646 4.447057 5.272375 22 O 5.108849 4.854770 3.352044 4.441351 5.980358 23 O 4.440685 3.351503 4.857049 5.109411 4.977305 6 7 8 9 10 6 H 0.000000 7 C 3.775593 0.000000 8 H 3.872924 1.061411 0.000000 9 C 3.311023 1.344384 2.165345 0.000000 10 H 2.917358 2.165367 2.649673 1.061406 0.000000 11 H 2.436787 3.738385 4.430289 2.725813 2.593623 12 H 4.228104 2.725021 2.594216 3.737700 4.430459 13 C 3.461331 3.299392 4.094740 2.964029 3.553427 14 H 4.252919 3.482471 4.438679 2.991993 3.666458 15 H 3.807592 4.350540 5.081817 3.989461 4.459765 16 C 3.975842 2.963817 3.554069 3.298170 4.093635 17 H 4.885350 2.991262 3.667157 3.479936 4.436275 18 H 4.471387 3.989068 4.460210 4.349638 5.081267 19 C 4.440483 2.295178 3.314718 1.481599 2.220642 20 C 5.031715 1.481625 2.220601 2.295216 3.314704 21 O 5.273395 2.302850 3.290964 2.302883 3.290994 22 O 4.979068 3.457846 4.450385 2.436418 2.817765 23 O 5.980385 2.436408 2.817602 3.457845 4.450274 11 12 13 14 15 11 H 0.000000 12 H 4.868450 0.000000 13 C 2.212533 3.534104 0.000000 14 H 2.493129 4.206634 1.078954 0.000000 15 H 2.575316 4.186319 1.085237 1.727860 0.000000 16 C 3.534027 2.212522 1.559910 2.200287 2.160838 17 H 4.205856 2.493546 2.200214 2.357171 2.874456 18 H 4.186931 2.574867 2.160819 2.874055 2.238236 19 C 3.017286 4.496053 2.925261 2.415022 3.917362 20 C 4.498343 3.015079 3.483151 3.351806 4.524484 21 O 4.073842 4.070874 3.193119 2.650060 4.195239 22 O 3.094273 5.599662 3.406963 2.670857 4.213949 23 O 5.602285 3.092299 4.314492 4.209586 5.272835 16 17 18 19 20 16 C 0.000000 17 H 1.078940 0.000000 18 H 1.085232 1.727825 0.000000 19 C 3.480375 3.346994 4.521824 0.000000 20 C 2.925316 2.414424 3.916709 2.285623 0.000000 21 O 3.191201 2.646058 4.192884 1.394859 1.394823 22 O 4.310693 4.203552 5.269089 1.190193 3.413543 23 O 3.408513 2.672947 4.214458 3.413555 1.190190 21 22 23 21 O 0.000000 22 O 2.267805 0.000000 23 O 2.267821 4.478324 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): 1.1924635 0.8907832 0.6819135 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 821.7004375329 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= 2.73D-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= 0.000048 0.000000 0.000132 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) = -605.607564335 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 8.59D-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= 1.10D-02 2.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.89D-09 1.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.58D-11 9.18D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-13 6.51D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.30D-16 Solved reduced A of dimension 472 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 -0.000373478 0.002145738 0.000499707 2 6 0.010459391 0.003468777 0.006330236 3 6 0.010457690 -0.003449290 0.006310987 4 6 -0.000370657 -0.002140657 0.000494000 5 1 -0.000453987 0.000011297 -0.000288811 6 1 -0.000454573 -0.000011325 -0.000288919 7 6 -0.009676449 -0.001563128 -0.008357770 8 1 0.000189321 -0.000116931 0.000260041 9 6 -0.009665043 0.001543755 -0.008333827 10 1 0.000190834 0.000115653 0.000263904 11 1 0.000733715 -0.000249525 0.000476637 12 1 0.000732924 0.000250663 0.000477890 13 6 0.000916122 -0.000171214 0.000667721 14 1 -0.000043283 -0.000000084 -0.000378578 15 1 -0.000396330 0.000094110 0.000499668 16 6 0.000925003 0.000171087 0.000670109 17 1 -0.000041935 0.000001397 -0.000378792 18 1 -0.000395447 -0.000097522 0.000499555 19 6 -0.001969905 0.000333678 -0.000693269 20 6 -0.001968324 -0.000336219 -0.000702260 21 8 -0.000561334 -0.000000974 0.001290449 22 8 0.000878649 -0.000050665 0.000335750 23 8 0.000887093 0.000051381 0.000345574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010459391 RMS 0.003145506 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 = 0.000005967 at pt 33 Maximum DWI gradient std dev = 0.014816544 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 = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 0.84143 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354570 0.718964 -0.641904 2 6 0 1.502513 1.384677 0.153176 3 6 0 1.506554 -1.382587 0.150186 4 6 0 2.356529 -0.712716 -0.643593 5 1 0 2.876546 1.231475 -1.427465 6 1 0 2.879747 -1.221940 -1.430463 7 6 0 -0.384795 0.669521 -1.186548 8 1 0 0.016025 1.326585 -1.916706 9 6 0 -0.383731 -0.668839 -1.187156 10 1 0 0.018118 -1.324629 -1.917887 11 1 0 1.353612 -2.438221 0.024316 12 1 0 1.346730 2.440179 0.029681 13 6 0 1.009946 -0.781277 1.449898 14 1 0 0.050081 -1.181610 1.737218 15 1 0 1.710459 -1.118347 2.207330 16 6 0 1.007084 0.779092 1.451382 17 1 0 0.045548 1.175260 1.738839 18 1 0 1.705789 1.117268 2.209982 19 6 0 -1.383716 -1.143203 -0.201786 20 6 0 -1.385989 1.141430 -0.201192 21 8 0 -1.907031 -0.001546 0.404786 22 8 0 -1.747634 -2.240609 0.079349 23 8 0 -1.752313 2.237977 0.080156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342136 0.000000 3 C 2.400637 2.767270 0.000000 4 C 1.431682 2.400675 1.342114 0.000000 5 H 1.073421 2.099967 3.346518 2.159803 0.000000 6 H 2.159801 3.346511 2.099980 1.073420 2.453419 7 C 2.793422 2.422445 3.094383 3.117729 3.318159 8 H 2.731871 2.549006 3.719319 3.355223 2.903615 9 C 3.117946 3.093757 2.423035 2.793995 3.781315 10 H 3.356101 3.719283 2.548671 2.732477 3.865849 11 H 3.378400 3.827967 1.074057 2.104594 4.230091 12 H 2.104603 1.074059 3.828003 3.378422 2.434045 13 C 2.904199 2.572055 1.515732 2.490118 3.976755 14 H 3.818779 3.347324 2.163417 3.347808 4.881301 15 H 3.450902 3.244676 2.084045 2.951221 4.482539 16 C 2.490217 1.515758 2.572050 2.904378 3.462267 17 H 3.347795 2.163546 3.346781 3.818516 4.247727 18 H 2.951748 2.084054 3.245263 3.451838 3.822922 19 C 4.199543 3.853115 2.921447 3.790771 5.029037 20 C 3.790052 2.920306 3.854989 4.200002 4.436333 21 O 4.447015 3.689162 3.691160 4.447787 5.268785 22 O 5.109536 4.869457 3.366149 4.438610 5.975692 23 O 4.437935 3.365612 4.871715 5.110086 4.971147 6 7 8 9 10 6 H 0.000000 7 C 3.780788 0.000000 8 H 3.864236 1.060906 0.000000 9 C 3.318947 1.338360 2.161889 0.000000 10 H 2.904660 2.161904 2.651215 1.060901 0.000000 11 H 2.434094 3.761158 4.441900 2.759844 2.606873 12 H 4.230045 2.759098 2.607545 3.760476 4.442073 13 C 3.462198 3.316770 4.094506 2.984800 3.552595 14 H 4.247686 3.487722 4.432083 3.000515 3.658041 15 H 3.822500 4.370923 5.084926 4.013754 4.463629 16 C 3.976937 2.984628 3.553302 3.315532 4.093368 17 H 4.880955 2.999809 3.658794 3.485172 4.429654 18 H 4.483626 4.013406 4.464153 4.369990 5.084328 19 C 4.437676 2.292066 3.316636 1.481873 2.223298 20 C 5.029228 1.481895 2.223266 2.292100 3.316625 21 O 5.269796 2.302146 3.294147 2.302174 3.294170 22 O 4.972914 3.453792 4.451921 2.436130 2.818839 23 O 5.975699 2.436124 2.818708 3.453791 4.451827 11 12 13 14 15 11 H 0.000000 12 H 4.878408 0.000000 13 C 2.212658 3.536696 0.000000 14 H 2.492448 4.208840 1.078963 0.000000 15 H 2.575841 4.187787 1.085374 1.726806 0.000000 16 C 3.536623 2.212646 1.560373 2.200434 2.160201 17 H 4.208072 2.492853 2.200361 2.356875 2.872637 18 H 4.188397 2.575408 2.160184 2.872231 2.235621 19 C 3.036636 4.511047 2.930644 2.411843 3.921528 20 C 4.513333 3.034437 3.487608 3.349067 4.527202 21 O 4.088268 4.085302 3.195152 2.645414 4.193166 22 O 3.108023 5.611358 3.407683 2.664918 4.212621 23 O 5.613975 3.106043 4.315340 4.205717 5.270727 16 17 18 19 20 16 C 0.000000 17 H 1.078949 0.000000 18 H 1.085369 1.726772 0.000000 19 C 3.484840 3.344263 4.524533 0.000000 20 C 2.930714 2.411257 3.920897 2.284635 0.000000 21 O 3.193246 2.641426 4.190817 1.394693 1.394665 22 O 4.311559 4.199711 5.266978 1.189863 3.412870 23 O 3.409233 2.667001 4.213148 3.412877 1.189859 21 22 23 21 O 0.000000 22 O 2.268198 0.000000 23 O 2.268212 4.478588 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): 1.1886396 0.8867932 0.6800501 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 820.6198967144 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= 2.73D-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= 0.000066 0.000000 0.000159 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) = -605.609853181 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 8.36D-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= 1.11D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.86D-09 1.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.48D-11 9.50D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-13 6.72D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 472 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 -0.000216101 0.002033118 0.000406394 2 6 0.011266989 0.003646378 0.006956934 3 6 0.011268253 -0.003626619 0.006937637 4 6 -0.000213201 -0.002028051 0.000400244 5 1 -0.000411788 0.000021983 -0.000277436 6 1 -0.000412355 -0.000021886 -0.000277709 7 6 -0.010624332 -0.001381014 -0.009153024 8 1 0.000081957 -0.000088727 0.000139576 9 6 -0.010614744 0.001360782 -0.009131478 10 1 0.000083503 0.000087330 0.000142952 11 1 0.000927443 -0.000301102 0.000614722 12 1 0.000926510 0.000302470 0.000616154 13 6 0.001302946 -0.000192767 0.001025528 14 1 -0.000033620 0.000015253 -0.000431157 15 1 -0.000444409 0.000085256 0.000582709 16 6 0.001310287 0.000193057 0.001027854 17 1 -0.000032339 -0.000013991 -0.000431500 18 1 -0.000443830 -0.000088890 0.000582564 19 6 -0.002501929 0.000323867 -0.001087332 20 6 -0.002498807 -0.000326945 -0.001094961 21 8 -0.000625107 -0.000000826 0.001395617 22 8 0.000948155 -0.000136504 0.000523425 23 8 0.000956519 0.000137829 0.000532287 ------------------------------------------------------------------- Cartesian Forces: Max 0.011268253 RMS 0.003430801 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 = 0.000004305 at pt 45 Maximum DWI gradient std dev = 0.010122774 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 = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 1.12192 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354246 0.721907 -0.641276 2 6 0 1.518967 1.389758 0.163209 3 6 0 1.523011 -1.387640 0.160192 4 6 0 2.356209 -0.715652 -0.642973 5 1 0 2.870350 1.232065 -1.432260 6 1 0 2.873543 -1.222525 -1.435264 7 6 0 -0.400393 0.667149 -1.199759 8 1 0 0.017578 1.327171 -1.916995 9 6 0 -0.399317 -0.666496 -1.200338 10 1 0 0.019702 -1.325241 -1.918128 11 1 0 1.370496 -2.443548 0.035547 12 1 0 1.363597 2.445530 0.040938 13 6 0 1.012011 -0.781509 1.451570 14 1 0 0.049249 -1.181242 1.729952 15 1 0 1.703362 -1.117371 2.218082 16 6 0 1.009158 0.779325 1.453057 17 1 0 0.044736 1.174911 1.731567 18 1 0 1.698699 1.116231 2.220733 19 6 0 -1.387564 -1.142773 -0.203591 20 6 0 -1.389831 1.140996 -0.203007 21 8 0 -1.907726 -0.001547 0.406261 22 8 0 -1.746638 -2.240815 0.080015 23 8 0 -1.751308 2.238184 0.080832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338250 0.000000 3 C 2.404889 2.777403 0.000000 4 C 1.437561 2.404924 1.338231 0.000000 5 H 1.073443 2.096813 3.348743 2.163542 0.000000 6 H 2.163540 3.348734 2.096826 1.073443 2.454594 7 C 2.811216 2.462476 3.125877 3.133848 3.327302 8 H 2.730168 2.566190 3.735135 3.356404 2.895223 9 C 3.134058 3.125261 2.463013 2.811760 3.788012 10 H 3.357269 3.735101 2.565784 2.730729 3.860320 11 H 3.383188 3.838304 1.074123 2.101819 4.232511 12 H 2.101827 1.074125 3.838336 3.383206 2.431689 13 C 2.905487 2.575127 1.515312 2.489642 3.977986 14 H 3.815457 3.350343 2.163035 3.342097 4.876704 15 H 3.461578 3.246876 2.083382 2.961963 4.495187 16 C 2.489736 1.515335 2.575127 2.905657 3.463244 17 H 3.342070 2.163160 3.349803 3.815177 4.242306 18 H 2.962486 2.083392 3.247470 3.462503 3.838038 19 C 4.203539 3.872490 2.943424 3.793590 5.027853 20 C 3.792866 2.942296 3.874347 4.203990 4.434918 21 O 4.448047 3.706350 3.708336 4.448818 5.266115 22 O 5.110306 4.883867 3.380080 4.436461 5.971971 23 O 4.435776 3.379543 4.886109 5.110845 4.966029 6 7 8 9 10 6 H 0.000000 7 C 3.787477 0.000000 8 H 3.858698 1.060545 0.000000 9 C 3.328057 1.333646 2.159192 0.000000 10 H 2.896224 2.159202 2.652413 1.060540 0.000000 11 H 2.431734 3.786617 4.456583 2.795990 2.625282 12 H 4.232462 2.795286 2.626022 3.785939 4.456759 13 C 3.463178 3.335122 4.096664 3.006275 3.554600 14 H 4.242279 3.493127 4.426439 3.008783 3.651041 15 H 3.837619 4.392259 5.090826 4.038581 4.470588 16 C 3.978157 3.006135 3.555364 3.333872 4.095498 17 H 4.876337 3.008095 3.651838 3.490562 4.423987 18 H 4.496259 4.038270 4.471180 4.391299 5.090185 19 C 4.436260 2.289689 3.318253 1.482220 2.225608 20 C 5.028026 1.482239 2.225582 2.289719 3.318245 21 O 5.267118 2.301849 3.296939 2.301873 3.296958 22 O 4.967802 3.450573 4.453205 2.435787 2.819718 23 O 5.971959 2.435782 2.819612 3.450572 4.453124 11 12 13 14 15 11 H 0.000000 12 H 4.889086 0.000000 13 C 2.212691 3.539390 0.000000 14 H 2.492011 4.211147 1.078978 0.000000 15 H 2.575461 4.189232 1.085500 1.725816 0.000000 16 C 3.539323 2.212679 1.560837 2.200436 2.159778 17 H 4.210388 2.492407 2.200363 2.356158 2.870940 18 H 4.189842 2.575041 2.159762 2.870529 2.233609 19 C 3.058774 4.528201 2.937351 2.409253 3.926699 20 C 4.530482 3.056581 3.493207 3.346651 4.530975 21 O 4.104575 4.101610 3.197792 2.640755 4.191385 22 O 3.124036 5.624670 3.408941 2.658984 4.211407 23 O 5.627284 3.122053 4.316643 4.201676 5.268997 16 17 18 19 20 16 C 0.000000 17 H 1.078965 0.000000 18 H 1.085495 1.725781 0.000000 19 C 3.490447 3.341852 4.528296 0.000000 20 C 2.937431 2.408674 3.926086 2.283770 0.000000 21 O 3.195896 2.636777 4.189037 1.394592 1.394570 22 O 4.312876 4.195691 5.265242 1.189564 3.412339 23 O 3.410490 2.661062 4.211948 3.412342 1.189560 21 22 23 21 O 0.000000 22 O 2.268636 0.000000 23 O 2.268649 4.479002 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): 1.1846341 0.8825262 0.6780634 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 819.4530933414 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= 2.74D-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= 0.000088 0.000000 0.000182 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) = -605.612272348 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 8.14D-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= 1.11D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.83D-09 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.41D-11 9.74D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-13 6.89D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 472 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 -0.000048319 0.001780888 0.000298925 2 6 0.011380447 0.003525657 0.007139336 3 6 0.011383472 -0.003506543 0.007121146 4 6 -0.000045689 -0.001775536 0.000293024 5 1 -0.000336671 0.000030085 -0.000238785 6 1 -0.000337168 -0.000029871 -0.000239136 7 6 -0.010934636 -0.001114525 -0.009400897 8 1 -0.000050099 -0.000065542 0.000008458 9 6 -0.010926146 0.001094120 -0.009381764 10 1 -0.000048664 0.000064109 0.000011481 11 1 0.001075102 -0.000323662 0.000720119 12 1 0.001074084 0.000325210 0.000721650 13 6 0.001670610 -0.000194321 0.001373046 14 1 -0.000014473 0.000030678 -0.000454163 15 1 -0.000459375 0.000067120 0.000626181 16 6 0.001676644 0.000194622 0.001375199 17 1 -0.000013256 -0.000029507 -0.000454602 18 1 -0.000459063 -0.000070825 0.000626021 19 6 -0.002908456 0.000280652 -0.001445440 20 6 -0.002904807 -0.000284116 -0.001452196 21 8 -0.000661239 -0.000000562 0.001354920 22 8 0.000939656 -0.000206704 0.000694641 23 8 0.000948044 0.000208572 0.000702835 ------------------------------------------------------------------- Cartesian Forces: Max 0.011383472 RMS 0.003512219 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 = 0.000002935 at pt 45 Maximum DWI gradient std dev = 0.007475418 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 = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 1.40241 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354192 0.724386 -0.640832 2 6 0 1.535096 1.394515 0.173240 3 6 0 1.539145 -1.392369 0.170199 4 6 0 2.356159 -0.718124 -0.642538 5 1 0 2.865487 1.232715 -1.436132 6 1 0 2.868672 -1.223170 -1.439143 7 6 0 -0.415990 0.665300 -1.213000 8 1 0 0.016652 1.327627 -1.918980 9 6 0 -0.414903 -0.664676 -1.213552 10 1 0 0.018804 -1.325722 -1.920070 11 1 0 1.389373 -2.449055 0.048203 12 1 0 1.382457 2.451063 0.053619 13 6 0 1.014570 -0.781727 1.453691 14 1 0 0.048751 -1.180673 1.722537 15 1 0 1.696306 -1.116741 2.229289 16 6 0 1.011725 0.779543 1.455180 17 1 0 0.044257 1.174358 1.724144 18 1 0 1.691646 1.115540 2.231939 19 6 0 -1.391873 -1.142414 -0.205842 20 6 0 -1.394136 1.140632 -0.205267 21 8 0 -1.908452 -0.001547 0.407621 22 8 0 -1.745687 -2.241080 0.080840 23 8 0 -1.750348 2.238452 0.081665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335180 0.000000 3 C 2.408885 2.786889 0.000000 4 C 1.442512 2.408917 1.335163 0.000000 5 H 1.073462 2.094325 3.351201 2.166790 0.000000 6 H 2.166787 3.351191 2.094338 1.073462 2.455890 7 C 2.829271 2.502029 3.157498 3.150254 3.337639 8 H 2.731603 2.586026 3.752470 3.359716 2.891022 9 C 3.150459 3.156890 2.502520 2.829788 3.796129 10 H 3.360570 3.752436 2.585556 2.732122 3.857901 11 H 3.387680 3.848363 1.074197 2.099505 4.235279 12 H 2.099511 1.074199 3.848392 3.387695 2.429631 13 C 2.906887 2.578087 1.515063 2.489595 3.979315 14 H 3.811801 3.352780 2.162370 3.336415 4.871923 15 H 3.472774 3.249574 2.083393 2.973499 4.508019 16 C 2.489685 1.515084 2.578091 2.907049 3.464316 17 H 3.336373 2.162492 3.352242 3.811504 4.236754 18 H 2.974018 2.083405 3.250175 3.473689 3.853099 19 C 4.207988 3.891897 2.965595 3.797166 5.027919 20 C 3.796438 2.964477 3.893739 4.208431 4.434849 21 O 4.449311 3.723163 3.725141 4.450081 5.264344 22 O 5.111146 4.897921 3.393879 4.434841 5.969203 23 O 4.434146 3.393340 4.900150 5.111674 4.961970 6 7 8 9 10 6 H 0.000000 7 C 3.795585 0.000000 8 H 3.856271 1.060312 0.000000 9 C 3.338364 1.329977 2.157113 0.000000 10 H 2.891982 2.157119 2.653349 1.060307 0.000000 11 H 2.429674 3.814338 4.474092 2.833981 2.648478 12 H 4.235230 2.833316 2.649279 3.813667 4.474271 13 C 3.464254 3.354345 4.101234 3.028412 3.559458 14 H 4.236742 3.498711 4.421905 3.016927 3.645617 15 H 3.852683 4.414388 5.099442 4.063831 4.480499 16 C 3.979475 3.028301 3.560270 3.353083 4.100042 17 H 4.871534 3.016252 3.646450 3.496131 4.419428 18 H 4.509080 4.063551 4.481150 4.413403 5.098758 19 C 4.436192 2.287913 3.319621 1.482627 2.227597 20 C 5.028075 1.482644 2.227577 2.287940 3.319615 21 O 5.265341 2.301856 3.299363 2.301875 3.299378 22 O 4.963748 3.448067 4.454300 2.435465 2.820452 23 O 5.969174 2.435462 2.820367 3.448065 4.454231 11 12 13 14 15 11 H 0.000000 12 H 4.900126 0.000000 13 C 2.212658 3.542101 0.000000 14 H 2.491878 4.213498 1.079001 0.000000 15 H 2.574181 4.190617 1.085611 1.724912 0.000000 16 C 3.542040 2.212645 1.561273 2.200283 2.159581 17 H 4.212747 2.492270 2.200209 2.355036 2.869420 18 H 4.191230 2.573771 2.159566 2.869004 2.232287 19 C 3.083372 4.547231 2.945354 2.407386 3.932858 20 C 4.549508 3.081188 3.499924 3.344668 4.535816 21 O 4.122514 4.119550 3.201093 2.636282 4.190037 22 O 3.142120 5.639347 3.410784 2.653232 4.210378 23 O 5.641958 3.140136 4.318415 4.197575 5.267735 16 17 18 19 20 16 C 0.000000 17 H 1.078987 0.000000 18 H 1.085606 1.724878 0.000000 19 C 3.497170 3.339873 4.533125 0.000000 20 C 2.945443 2.406811 3.932258 2.283047 0.000000 21 O 3.199205 2.632310 4.187687 1.394550 1.394534 22 O 4.314660 4.191607 5.263970 1.189301 3.411953 23 O 3.412331 2.655304 4.210930 3.411953 1.189297 21 22 23 21 O 0.000000 22 O 2.269094 0.000000 23 O 2.269106 4.479535 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): 1.1805107 0.8780089 0.6759723 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 818.2169940674 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= 2.75D-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= 0.000112 0.000000 0.000200 Rot= 1.000000 0.000000 0.000050 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) = -605.614710709 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 7.95D-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= 1.12D-02 2.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.82D-09 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.37D-11 9.91D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 7.04D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 472 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 0.000096634 0.001491796 0.000213653 2 6 0.011077964 0.003220681 0.007030187 3 6 0.011081949 -0.003202627 0.007013666 4 6 0.000098915 -0.001486185 0.000208362 5 1 -0.000252722 0.000035755 -0.000189499 6 1 -0.000253125 -0.000035438 -0.000189881 7 6 -0.010842841 -0.000859936 -0.009292993 8 1 -0.000177604 -0.000047191 -0.000113185 9 6 -0.010835193 0.000839866 -0.009276164 10 1 -0.000176287 0.000045722 -0.000110498 11 1 0.001171842 -0.000320295 0.000788853 12 1 0.001170812 0.000321957 0.000790412 13 6 0.001998254 -0.000179495 0.001678545 14 1 0.000011262 0.000043932 -0.000452646 15 1 -0.000447127 0.000045375 0.000637314 16 6 0.002003119 0.000179603 0.001680436 17 1 0.000012404 -0.000042878 -0.000453143 18 1 -0.000447041 -0.000049013 0.000637148 19 6 -0.003179856 0.000221516 -0.001729039 20 6 -0.003176214 -0.000225188 -0.001735118 21 8 -0.000691093 -0.000000256 0.001196000 22 8 0.000873736 -0.000250896 0.000829995 23 8 0.000882212 0.000253196 0.000837595 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081949 RMS 0.003466693 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 = 0.000001925 at pt 45 Maximum DWI gradient std dev = 0.005898822 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 1.68291 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354361 0.726464 -0.640513 2 6 0 1.550905 1.398870 0.183213 3 6 0 1.554959 -1.396698 0.180149 4 6 0 2.356331 -0.720193 -0.642226 5 1 0 2.861871 1.233420 -1.439127 6 1 0 2.865050 -1.223869 -1.442145 7 6 0 -0.431575 0.663855 -1.226226 8 1 0 0.013435 1.327976 -1.922579 9 6 0 -0.430479 -0.663259 -1.226755 10 1 0 0.015613 -1.326097 -1.923630 11 1 0 1.409918 -2.454560 0.062029 12 1 0 1.402983 2.456597 0.067471 13 6 0 1.017636 -0.781918 1.456255 14 1 0 0.048679 -1.179924 1.715136 15 1 0 1.689488 -1.116461 2.240764 16 6 0 1.014797 0.779734 1.457747 17 1 0 0.044203 1.173624 1.716734 18 1 0 1.684826 1.115200 2.243412 19 6 0 -1.396580 -1.142130 -0.208490 20 6 0 -1.398837 1.140342 -0.207924 21 8 0 -1.909230 -0.001547 0.408792 22 8 0 -1.744807 -2.241386 0.081806 23 8 0 -1.749459 2.238760 0.082638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332740 0.000000 3 C 2.412539 2.795573 0.000000 4 C 1.446660 2.412569 1.332725 0.000000 5 H 1.073478 2.092365 3.353744 2.169615 0.000000 6 H 2.169612 3.353733 2.092378 1.073478 2.457294 7 C 2.847528 2.541061 3.189058 3.166870 3.349107 8 H 2.735954 2.608294 3.771155 3.365035 2.890718 9 C 3.167071 3.188458 2.541510 2.848021 3.805530 10 H 3.365879 3.771121 2.607769 2.736435 3.858375 11 H 3.391821 3.857912 1.074272 2.097546 4.238258 12 H 2.097551 1.074274 3.857937 3.391834 2.427828 13 C 2.908348 2.580862 1.514965 2.489887 3.980707 14 H 3.807829 3.354646 2.161494 3.330731 4.866996 15 H 3.484277 3.252632 2.083931 2.985522 4.520843 16 C 2.489973 1.514985 2.580870 2.908502 3.465457 17 H 3.330675 2.161614 3.354107 3.807516 4.231109 18 H 2.986037 2.083945 3.253238 3.485183 3.867881 19 C 4.212819 3.911237 2.987881 3.801381 5.029126 20 C 3.800648 2.986771 3.913066 4.213253 4.436007 21 O 4.450758 3.739597 3.741568 4.451528 5.263397 22 O 5.112050 4.911564 3.407584 4.433687 5.967327 23 O 4.432982 3.407042 4.913782 5.112568 4.958915 6 7 8 9 10 6 H 0.000000 7 C 3.804979 0.000000 8 H 3.856739 1.060187 0.000000 9 C 3.349804 1.327115 2.155515 0.000000 10 H 2.891639 2.155518 2.654074 1.060182 0.000000 11 H 2.427869 3.843854 4.494042 2.873462 2.675884 12 H 4.238209 2.872835 2.676739 3.843190 4.494225 13 C 3.465398 3.374342 4.108113 3.051174 3.567044 14 H 4.231112 3.504537 4.418572 3.025105 3.641851 15 H 3.867467 4.437168 5.110563 4.089418 4.493104 16 C 3.980859 3.051087 3.567899 3.373070 4.106897 17 H 4.866587 3.024441 3.642715 3.501941 4.416070 18 H 4.521892 4.089164 4.493808 4.436158 5.109839 19 C 4.437350 2.286614 3.320793 1.483082 2.229313 20 C 5.029268 1.483097 2.229297 2.286638 3.320789 21 O 5.264389 2.302067 3.301449 2.302082 3.301461 22 O 4.960701 3.446150 4.455257 2.435215 2.821100 23 O 5.967283 2.435215 2.821032 3.446148 4.455199 11 12 13 14 15 11 H 0.000000 12 H 4.911165 0.000000 13 C 2.212575 3.544742 0.000000 14 H 2.492075 4.215830 1.079030 0.000000 15 H 2.572072 4.191901 1.085706 1.724113 0.000000 16 C 3.544687 2.212561 1.561655 2.199975 2.159601 17 H 4.215086 2.492463 2.199901 2.353553 2.868111 18 H 4.192517 2.571673 2.159587 2.867691 2.231668 19 C 3.109998 4.567772 2.954585 2.406354 3.939965 20 C 4.570044 3.107824 3.507694 3.343216 4.541694 21 O 4.141770 4.138808 3.205105 2.632207 4.189263 22 O 3.161982 5.655071 3.413246 2.647841 4.209625 23 O 5.657680 3.159996 4.320664 4.193537 5.267008 16 17 18 19 20 16 C 0.000000 17 H 1.079017 0.000000 18 H 1.085701 1.724080 0.000000 19 C 3.504946 3.338422 4.538990 0.000000 20 C 2.954679 2.405780 3.939373 2.282473 0.000000 21 O 3.203223 2.628238 4.186908 1.394552 1.394543 22 O 4.316919 4.187581 5.263231 1.189074 3.411703 23 O 3.414791 2.649907 4.210184 3.411700 1.189069 21 22 23 21 O 0.000000 22 O 2.269544 0.000000 23 O 2.269555 4.480148 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): 1.1763288 0.8732697 0.6737941 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 816.9282629046 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= 2.77D-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= 0.000138 0.000000 0.000214 Rot= 1.000000 0.000000 0.000050 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) = -605.617099660 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 7.77D-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= 1.12D-02 2.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.80D-09 1.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.33D-11 1.00D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-13 7.16D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 471 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 0.000212120 0.001218405 0.000161778 2 6 0.010542548 0.002825618 0.006747167 3 6 0.010546951 -0.002808831 0.006732506 4 6 0.000214104 -0.001212642 0.000157212 5 1 -0.000175014 0.000039040 -0.000140537 6 1 -0.000175318 -0.000038640 -0.000140919 7 6 -0.010512533 -0.000648848 -0.008969076 8 1 -0.000285949 -0.000033579 -0.000214875 9 6 -0.010505600 0.000629439 -0.008954367 10 1 -0.000284747 0.000032096 -0.000212492 11 1 0.001219857 -0.000297387 0.000822915 12 1 0.001218869 0.000299100 0.000824441 13 6 0.002277858 -0.000154812 0.001926218 14 1 0.000040665 0.000053839 -0.000432497 15 1 -0.000414676 0.000024403 0.000624988 16 6 0.002281654 0.000154640 0.001927806 17 1 0.000041714 -0.000052912 -0.000433024 18 1 -0.000414775 -0.000027867 0.000624821 19 6 -0.003326302 0.000159628 -0.001924564 20 6 -0.003322934 -0.000163372 -0.001930058 21 8 -0.000728004 0.000000045 0.000954609 22 8 0.000770460 -0.000266552 0.000920477 23 8 0.000779052 0.000269188 0.000927473 ------------------------------------------------------------------- Cartesian Forces: Max 0.010546951 RMS 0.003346762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001225 at pt 45 Maximum DWI gradient std dev = 0.004803680 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 1.96341 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354716 0.728204 -0.640260 2 6 0 1.566401 1.402783 0.193095 3 6 0 1.570462 -1.400587 0.190010 4 6 0 2.356689 -0.721924 -0.641979 5 1 0 2.859348 1.234169 -1.441339 6 1 0 2.862523 -1.224610 -1.444364 7 6 0 -0.447149 0.662718 -1.239410 8 1 0 0.008170 1.328234 -1.927660 9 6 0 -0.446044 -0.662150 -1.239918 10 1 0 0.010370 -1.326383 -1.928674 11 1 0 1.431759 -2.459901 0.076752 12 1 0 1.424805 2.461968 0.082222 13 6 0 1.021219 -0.782075 1.459248 14 1 0 0.049114 -1.179026 1.707905 15 1 0 1.683089 -1.116506 2.252351 16 6 0 1.018386 0.779890 1.460741 17 1 0 0.044654 1.172739 1.709494 18 1 0 1.678423 1.115186 2.254998 19 6 0 -1.401615 -1.141916 -0.211477 20 6 0 -1.403868 1.140122 -0.210918 21 8 0 -1.910089 -0.001547 0.409710 22 8 0 -1.744022 -2.241708 0.082886 23 8 0 -1.748664 2.239086 0.083726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330781 0.000000 3 C 2.415813 2.803375 0.000000 4 C 1.450130 2.415841 1.330768 0.000000 5 H 1.073491 2.090817 3.356258 2.172082 0.000000 6 H 2.172080 3.356248 2.090830 1.073490 2.458782 7 C 2.865959 2.579565 3.220439 3.183657 3.361585 8 H 2.742939 2.632726 3.791009 3.372191 2.893885 9 C 3.183854 3.219846 2.579977 2.866429 3.816046 10 H 3.373024 3.790974 2.632150 2.743386 3.861424 11 H 3.395580 3.866781 1.074342 2.095861 4.241316 12 H 2.095865 1.074343 3.866803 3.395592 2.426240 13 C 2.909826 2.583403 1.514988 2.490432 3.982130 14 H 3.803578 3.355972 2.160462 3.325027 4.861960 15 H 3.495888 3.255913 2.084859 2.997763 4.533498 16 C 2.490513 1.515006 2.583414 2.909972 3.466638 17 H 3.324956 2.160578 3.355433 3.803246 4.225401 18 H 2.998273 2.084875 3.256524 3.496784 3.882222 19 C 4.217965 3.930432 3.010207 3.806124 5.031317 20 C 3.805386 3.009105 3.932250 4.218391 4.438219 21 O 4.452363 3.755669 3.757635 4.453133 5.263165 22 O 5.113019 4.924770 3.421223 4.432945 5.966237 23 O 4.432228 3.420675 4.926978 5.113527 4.956758 6 7 8 9 10 6 H 0.000000 7 C 3.815487 0.000000 8 H 3.859782 1.060149 0.000000 9 C 3.362257 1.324868 2.154282 0.000000 10 H 2.894769 2.154282 2.654619 1.060144 0.000000 11 H 2.426278 3.874703 4.515998 2.914047 2.706832 12 H 4.241268 2.913456 2.707736 3.874047 4.516186 13 C 3.466583 3.395038 4.117137 3.074530 3.577163 14 H 4.225417 3.510693 4.416488 3.033480 3.639770 15 H 3.881811 4.460487 5.123924 4.115287 4.508104 16 C 3.982273 3.074466 3.578056 3.393758 4.115898 17 H 4.861531 3.032825 3.640659 3.508081 4.413961 18 H 4.534536 4.115055 4.508854 4.459453 5.123160 19 C 4.439564 2.285685 3.321810 1.483571 2.230807 20 C 5.031445 1.483584 2.230794 2.285706 3.321808 21 O 5.264152 2.302399 3.303231 2.302411 3.303240 22 O 4.958552 3.444711 4.456115 2.435069 2.821716 23 O 5.966179 2.435070 2.821665 3.444709 4.456066 11 12 13 14 15 11 H 0.000000 12 H 4.921877 0.000000 13 C 2.212450 3.547237 0.000000 14 H 2.492590 4.218081 1.079069 0.000000 15 H 2.569262 4.193047 1.085785 1.723428 0.000000 16 C 3.547189 2.212437 1.561968 2.199529 2.159813 17 H 4.217342 2.492978 2.199454 2.351770 2.867020 18 H 4.193667 2.568871 2.159800 2.866595 2.231699 19 C 3.138179 4.589433 2.964951 2.406246 3.947973 20 C 4.591699 3.136016 3.516439 3.342378 4.548556 21 O 4.162008 4.159047 3.209879 2.628734 4.189199 22 O 3.183273 5.671511 3.416351 2.642975 4.209245 23 O 5.674118 3.181287 4.323393 4.189684 5.266864 16 17 18 19 20 16 C 0.000000 17 H 1.079055 0.000000 18 H 1.085780 1.723394 0.000000 19 C 3.513696 3.337582 4.545838 0.000000 20 C 2.965050 2.405673 3.947389 2.282040 0.000000 21 O 3.208002 2.624768 4.186837 1.394582 1.394578 22 O 4.319657 4.183738 5.263073 1.188879 3.411569 23 O 3.417892 2.645034 4.209810 3.411563 1.188874 21 22 23 21 O 0.000000 22 O 2.269959 0.000000 23 O 2.269969 4.480796 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): 1.1721378 0.8683357 0.6715427 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 815.6012770579 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= 2.79D-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= 0.000163 0.000000 0.000224 Rot= 1.000000 0.000000 0.000049 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) = -605.619398549 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 7.62D-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= 1.13D-02 2.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.78D-09 1.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.31D-11 1.01D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-13 7.14D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 472 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 0.000301505 0.000982172 0.000142517 2 6 0.009889335 0.002406987 0.006370749 3 6 0.009893821 -0.002391550 0.006357913 4 6 0.000303281 -0.000976371 0.000138654 5 1 -0.000111130 0.000040027 -0.000097836 6 1 -0.000111341 -0.000039569 -0.000098201 7 6 -0.010049630 -0.000484347 -0.008523557 8 1 -0.000370492 -0.000023986 -0.000293517 9 6 -0.010043330 0.000465816 -0.008510735 10 1 -0.000369396 0.000022509 -0.000291408 11 1 0.001225576 -0.000262317 0.000827387 12 1 0.001224661 0.000264020 0.000828837 13 6 0.002509051 -0.000126693 0.002112965 14 1 0.000071087 0.000060139 -0.000399415 15 1 -0.000368822 0.000006725 0.000597445 16 6 0.002511856 0.000126232 0.002114251 17 1 0.000072029 -0.000059343 -0.000399955 18 1 -0.000369072 -0.000009945 0.000597287 19 6 -0.003368776 0.000103507 -0.002036451 20 6 -0.003365795 -0.000107191 -0.002041414 21 8 -0.000777389 0.000000311 0.000667706 22 8 0.000647127 -0.000257000 0.000965216 23 8 0.000655841 0.000259866 0.000971563 ------------------------------------------------------------------- Cartesian Forces: Max 0.010049630 RMS 0.003186406 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 = 0.000000755 at pt 45 Maximum DWI gradient std dev = 0.004083935 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 2.24393 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355234 0.729663 -0.640022 2 6 0 1.581596 1.406248 0.202870 3 6 0 1.585664 -1.404028 0.199766 4 6 0 2.357210 -0.723375 -0.641747 5 1 0 2.857723 1.234943 -1.442890 6 1 0 2.860895 -1.225374 -1.445923 7 6 0 -0.462722 0.661815 -1.252534 8 1 0 0.001099 1.328414 -1.934069 9 6 0 -0.461607 -0.661276 -1.253022 10 1 0 0.003322 -1.326592 -1.935048 11 1 0 1.454513 -2.464948 0.092106 12 1 0 1.447542 2.467046 0.097603 13 6 0 1.025328 -0.782197 1.462646 14 1 0 0.050125 -1.178012 1.700983 15 1 0 1.677267 -1.116829 2.263933 16 6 0 1.022499 0.780011 1.464141 17 1 0 0.045680 1.171736 1.702562 18 1 0 1.672595 1.115453 2.266579 19 6 0 -1.406915 -1.141766 -0.214740 20 6 0 -1.409163 1.139966 -0.214189 21 8 0 -1.911060 -0.001547 0.410327 22 8 0 -1.743346 -2.242027 0.084050 23 8 0 -1.747978 2.239408 0.084898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329191 0.000000 3 C 2.418702 2.810281 0.000000 4 C 1.453041 2.418729 1.329179 0.000000 5 H 1.073499 2.089586 3.358663 2.174247 0.000000 6 H 2.174245 3.358654 2.089598 1.073499 2.460321 7 C 2.884554 2.617559 3.251579 3.200598 3.374917 8 H 2.752274 2.659048 3.811868 3.381005 2.900050 9 C 3.200793 3.250993 2.617937 2.885004 3.827486 10 H 3.381829 3.811831 2.658426 2.752687 3.866689 11 H 3.398949 3.874865 1.074403 2.094392 4.244338 12 H 2.094396 1.074404 3.874885 3.398959 2.424832 13 C 2.911285 2.585684 1.515097 2.491152 3.983549 14 H 3.799086 3.356806 2.159310 3.319296 4.856840 15 H 3.507438 3.259302 2.086063 3.010001 4.545860 16 C 2.491229 1.515114 2.585697 2.911424 3.467830 17 H 3.319211 2.159423 3.356264 3.798737 4.219650 18 H 3.010507 2.086082 3.259917 3.508325 3.896019 19 C 4.223373 3.949427 3.032512 3.811303 5.034306 20 C 3.810560 3.031416 3.951235 4.223791 4.441288 21 O 4.454118 3.771415 3.773377 4.454888 5.263517 22 O 5.114057 4.937536 3.434813 4.432567 5.965794 23 O 4.431838 3.434259 4.939736 5.114555 4.955358 6 7 8 9 10 6 H 0.000000 7 C 3.826919 0.000000 8 H 3.865042 1.060177 0.000000 9 C 3.375565 1.323091 2.153320 0.000000 10 H 2.900898 2.153319 2.655008 1.060172 0.000000 11 H 2.424868 3.906468 4.539537 2.955355 2.740650 12 H 4.244291 2.954800 2.741600 3.905821 4.539728 13 C 3.467778 3.416382 4.128123 3.098460 3.589594 14 H 4.219679 3.517277 4.415675 3.042209 3.639367 15 H 3.895611 4.484269 5.139258 4.141411 4.525210 16 C 3.983685 3.098415 3.590521 3.415092 4.126861 17 H 4.856390 3.041559 3.640277 3.514648 4.413121 18 H 4.546888 4.141198 4.526002 4.483210 5.138455 19 C 4.442635 2.285043 3.322708 1.484085 2.232126 20 C 5.034421 1.484096 2.232116 2.285062 3.322707 21 O 5.264501 2.302789 3.304745 2.302799 3.304752 22 O 4.957160 3.443654 4.456899 2.435034 2.822344 23 O 5.965722 2.435038 2.822306 3.443653 4.456859 11 12 13 14 15 11 H 0.000000 12 H 4.932002 0.000000 13 C 2.212291 3.549533 0.000000 14 H 2.493391 4.220196 1.079118 0.000000 15 H 2.565906 4.194034 1.085847 1.722860 0.000000 16 C 3.549490 2.212279 1.562211 2.198967 2.160183 17 H 4.219461 2.493779 2.198891 2.349753 2.866138 18 H 4.194659 2.565523 2.160170 2.865709 2.232289 19 C 3.167450 4.611834 2.976361 2.407131 3.956845 20 C 4.614094 3.165299 3.526079 3.342219 4.556343 21 O 4.182905 4.179947 3.215458 2.626045 4.189965 22 O 3.205630 5.688349 3.420115 2.638776 4.209341 23 O 5.690955 3.203643 4.326605 4.186128 5.267336 16 17 18 19 20 16 C 0.000000 17 H 1.079105 0.000000 18 H 1.085842 1.722827 0.000000 19 C 3.523340 3.337420 4.553610 0.000000 20 C 2.976464 2.406556 3.956266 2.281734 0.000000 21 O 3.213585 2.622079 4.187594 1.394622 1.394623 22 O 4.322876 4.180188 5.263531 1.188711 3.411525 23 O 3.421651 2.640828 4.209908 3.411516 1.188705 21 22 23 21 O 0.000000 22 O 2.270316 0.000000 23 O 2.270325 4.481437 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): 1.1679753 0.8632308 0.6692280 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 814.2474295376 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= 2.80D-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= 0.000186 0.000000 0.000230 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) = -605.621584655 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 7.49D-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= 1.13D-02 2.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.69D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.75D-09 1.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-11 1.00D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 7.17D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.000370161 0.000787850 0.000150384 2 6 0.009188260 0.002006095 0.005951649 3 6 0.009192648 -0.001992026 0.005940475 4 6 0.000371806 -0.000782116 0.000147131 5 1 -0.000063204 0.000039020 -0.000063786 6 1 -0.000063332 -0.000038525 -0.000064126 7 6 -0.009519704 -0.000359590 -0.008017105 8 1 -0.000432132 -0.000017417 -0.000350284 9 6 -0.009513972 0.000342073 -0.008005928 10 1 -0.000431130 0.000015967 -0.000348416 11 1 0.001197450 -0.000221671 0.000808442 12 1 0.001196622 0.000223317 0.000809790 13 6 0.002694929 -0.000100072 0.002243483 14 1 0.000100499 0.000063211 -0.000358305 15 1 -0.000315350 -0.000006793 0.000561246 16 6 0.002696807 0.000099348 0.002244497 17 1 0.000101322 -0.000062546 -0.000358848 18 1 -0.000315728 0.000003859 0.000561103 19 6 -0.003331854 0.000057325 -0.002078634 20 6 -0.003329283 -0.000060856 -0.002083117 21 8 -0.000838530 0.000000531 0.000368014 22 8 0.000517455 -0.000228551 0.000968342 23 8 0.000526259 0.000231567 0.000973993 ------------------------------------------------------------------- Cartesian Forces: Max 0.009519704 RMS 0.003006803 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 = 0.000000444 at pt 45 Maximum DWI gradient std dev = 0.003650059 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 2.52446 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355899 0.730894 -0.639754 2 6 0 1.596499 1.409279 0.212528 3 6 0 1.600575 -1.407037 0.209407 4 6 0 2.357879 -0.724596 -0.641484 5 1 0 2.856792 1.235721 -1.443910 6 1 0 2.859962 -1.226143 -1.446949 7 6 0 -0.478304 0.661091 -1.265587 8 1 0 -0.007554 1.328528 -1.941653 9 6 0 -0.477180 -0.660581 -1.266057 10 1 0 -0.005311 -1.326735 -1.942599 11 1 0 1.477821 -2.469611 0.107839 12 1 0 1.470832 2.471741 0.113364 13 6 0 1.029971 -0.782286 1.466430 14 1 0 0.051764 -1.176913 1.694489 15 1 0 1.672155 -1.117380 2.275428 16 6 0 1.027144 0.780099 1.467926 17 1 0 0.047333 1.170646 1.696057 18 1 0 1.667473 1.115949 2.278073 19 6 0 -1.412424 -1.141669 -0.218228 20 6 0 -1.414668 1.139863 -0.217684 21 8 0 -1.912173 -0.001546 0.410610 22 8 0 -1.742792 -2.242323 0.085267 23 8 0 -1.747413 2.239708 0.086121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327886 0.000000 3 C 2.421226 2.816321 0.000000 4 C 1.455492 2.421252 1.327875 0.000000 5 H 1.073504 2.088599 3.360909 2.176153 0.000000 6 H 2.176152 3.360901 2.088611 1.073504 2.461867 7 C 2.903317 2.655074 3.282453 3.217696 3.388932 8 H 2.763697 2.687007 3.833595 3.391317 2.908753 9 C 3.217887 3.281872 2.655421 2.903748 3.839657 10 H 3.392131 3.833555 2.686344 2.764079 3.873823 11 H 3.401933 3.882118 1.074453 2.093100 4.247231 12 H 2.093103 1.074454 3.882135 3.401943 2.423578 13 C 2.912698 2.587698 1.515258 2.491981 3.984934 14 H 3.794398 3.357202 2.158064 3.313537 4.851652 15 H 3.518794 3.262711 2.087455 3.022065 4.557842 16 C 2.492053 1.515275 2.587713 2.912829 3.469004 17 H 3.313438 2.158175 3.356656 3.794030 4.213868 18 H 3.022567 2.087476 3.263329 3.519671 3.909218 19 C 4.229000 3.968187 3.054743 3.816842 5.037905 20 C 3.816094 3.053653 3.969987 4.229412 4.445019 21 O 4.456027 3.786878 3.788837 4.456798 5.264324 22 O 5.115168 4.949875 3.448364 4.432512 5.965848 23 O 4.431770 3.447802 4.952067 5.115655 4.954562 6 7 8 9 10 6 H 0.000000 7 C 3.839084 0.000000 8 H 3.872173 1.060256 0.000000 9 C 3.389558 1.321672 2.152564 0.000000 10 H 2.909566 2.152562 2.655264 1.060251 0.000000 11 H 2.423612 3.938785 4.564277 2.997034 2.776714 12 H 4.247187 2.996512 2.777707 3.938146 4.564471 13 C 3.468955 3.438335 4.140897 3.122948 3.604124 14 H 4.213910 3.524384 4.416139 3.051429 3.640620 15 H 3.908811 4.508461 5.156322 4.167784 4.544168 16 C 3.985063 3.122921 3.605081 3.437036 4.139613 17 H 4.851182 3.050783 3.641548 3.521736 4.413558 18 H 4.558861 4.167587 4.544997 4.507378 5.155481 19 C 4.446367 2.284620 3.323511 1.484612 2.233310 20 C 5.038010 1.484622 2.233301 2.284638 3.323511 21 O 5.265305 2.303195 3.306027 2.303203 3.306031 22 O 4.956375 3.442899 4.457626 2.435109 2.823009 23 O 5.965763 2.435115 2.822982 3.442899 4.457594 11 12 13 14 15 11 H 0.000000 12 H 4.941360 0.000000 13 C 2.212104 3.551596 0.000000 14 H 2.494427 4.222130 1.079181 0.000000 15 H 2.562174 4.194859 1.085894 1.722411 0.000000 16 C 3.551558 2.212092 1.562388 2.198316 2.160677 17 H 4.221399 2.494818 2.198238 2.347563 2.865446 18 H 4.195489 2.561797 2.160664 2.865013 2.233336 19 C 3.197385 4.634636 2.988733 2.409061 3.966552 20 C 4.636892 3.195246 3.536546 3.342795 4.565000 21 O 4.204174 4.201217 3.221882 2.624287 4.191663 22 O 3.228702 5.705310 3.424549 2.635361 4.210007 23 O 5.707915 3.226713 4.330308 4.182964 5.268448 16 17 18 19 20 16 C 0.000000 17 H 1.079167 0.000000 18 H 1.085888 1.722379 0.000000 19 C 3.533809 3.337990 4.562250 0.000000 20 C 2.988839 2.408484 3.965976 2.281534 0.000000 21 O 3.220012 2.620319 4.189282 1.394656 1.394661 22 O 4.326584 4.177026 5.264627 1.188567 3.411543 23 O 3.426078 2.637404 4.210574 3.411533 1.188560 21 22 23 21 O 0.000000 22 O 2.270599 0.000000 23 O 2.270608 4.482034 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): 1.1638681 0.8579755 0.6668568 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 812.8752180279 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= 2.82D-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= 0.000206 0.000000 0.000233 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) = -605.623646646 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 7.36D-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= 1.13D-02 2.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 1.76D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.71D-09 1.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.28D-11 9.99D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 7.14D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-15 4.19D-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 0.000422830 0.000632278 0.000178519 2 6 0.008480498 0.001644868 0.005519871 3 6 0.008484702 -0.001632143 0.005510139 4 6 0.000424397 -0.000626697 0.000175758 5 1 -0.000030168 0.000036473 -0.000038410 6 1 -0.000030228 -0.000035961 -0.000038722 7 6 -0.008962445 -0.000265966 -0.007487411 8 1 -0.000474101 -0.000012919 -0.000388244 9 6 -0.008957223 0.000249540 -0.007477650 10 1 -0.000473185 0.000011512 -0.000386589 11 1 0.001144237 -0.000180559 0.000772236 12 1 0.001143496 0.000182112 0.000773471 13 6 0.002839611 -0.000077728 0.002325935 14 1 0.000127448 0.000063715 -0.000313016 15 1 -0.000258740 -0.000016346 0.000521079 16 6 0.002840612 0.000076778 0.002326718 17 1 0.000128143 -0.000063179 -0.000313560 18 1 -0.000259229 0.000013714 0.000520958 19 6 -0.003238789 0.000022210 -0.002067840 20 6 -0.003236606 -0.000025520 -0.002071898 21 8 -0.000906843 0.000000707 0.000080978 22 8 0.000391373 -0.000188433 0.000936383 23 8 0.000400207 0.000191544 0.000941297 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962445 RMS 0.002820780 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 = 0.000000242 at pt 33 Maximum DWI gradient std dev = 0.003414322 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 2.80498 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356703 0.731938 -0.639417 2 6 0 1.611119 1.411907 0.222067 3 6 0 1.615202 -1.409643 0.218929 4 6 0 2.358686 -0.725630 -0.641152 5 1 0 2.856362 1.236483 -1.444519 6 1 0 2.859531 -1.226894 -1.447565 7 6 0 -0.493905 0.660507 -1.278563 8 1 0 -0.017601 1.328587 -1.950271 9 6 0 -0.492773 -0.660025 -1.279017 10 1 0 -0.015338 -1.326825 -1.951185 11 1 0 1.501356 -2.473836 0.123728 12 1 0 1.494350 2.475997 0.129279 13 6 0 1.035156 -0.782349 1.470580 14 1 0 0.054069 -1.175754 1.688523 15 1 0 1.667858 -1.118109 2.286784 16 6 0 1.032330 0.780160 1.472078 17 1 0 0.049649 1.169495 1.690079 18 1 0 1.663164 1.116627 2.289429 19 6 0 -1.418099 -1.141614 -0.221894 20 6 0 -1.420338 1.139802 -0.221357 21 8 0 -1.913454 -0.001545 0.410547 22 8 0 -1.742364 -2.242583 0.086502 23 8 0 -1.746973 2.239973 0.087363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326804 0.000000 3 C 2.423418 2.821556 0.000000 4 C 1.457570 2.423441 1.326794 0.000000 5 H 1.073506 2.087801 3.362964 2.177835 0.000000 6 H 2.177834 3.362957 2.087812 1.073506 2.463381 7 C 2.922256 2.692140 3.313056 3.234956 3.403466 8 H 2.776986 2.716381 3.856084 3.402990 2.919578 9 C 3.235145 3.312479 2.692458 2.922668 3.852381 10 H 3.403794 3.856039 2.715679 2.777338 3.882514 11 H 3.404555 3.888537 1.074491 2.091956 4.249930 12 H 2.091958 1.074491 3.888553 3.404564 2.422460 13 C 2.914042 2.589456 1.515448 2.492862 3.986261 14 H 3.789554 3.357215 2.156745 3.307757 4.846410 15 H 3.529849 3.266077 2.088968 3.033825 4.569384 16 C 2.492930 1.515463 2.589471 2.914166 3.470138 17 H 3.307644 2.156853 3.356664 3.789167 4.208068 18 H 3.034324 2.088991 3.266697 3.530717 3.921792 19 C 4.234814 3.986694 3.076861 3.822685 5.041941 20 C 3.821933 3.075777 3.988487 4.235220 4.449229 21 O 4.458101 3.802103 3.804060 4.458873 5.265466 22 O 5.116354 4.961807 3.461874 4.432745 5.966256 23 O 4.431990 3.461303 4.963993 5.116831 4.954225 6 7 8 9 10 6 H 0.000000 7 C 3.851802 0.000000 8 H 3.880862 1.060371 0.000000 9 C 3.404070 1.320532 2.151964 0.000000 10 H 2.920358 2.151960 2.655413 1.060366 0.000000 11 H 2.422492 3.971347 4.589894 3.038775 2.814473 12 H 4.249889 3.038286 2.815506 3.970716 4.590091 13 C 3.470092 3.460874 4.155306 3.147986 3.620562 14 H 4.208122 3.532100 4.417882 3.061259 3.643503 15 H 3.921388 4.533034 5.174913 4.194413 4.564766 16 C 3.986382 3.147974 3.621547 3.459566 4.154000 17 H 4.845919 3.060614 3.644446 3.529433 4.415273 18 H 4.570395 4.194229 4.565627 4.531926 5.174033 19 C 4.450580 2.284365 3.324240 1.485148 2.234388 20 C 5.042035 1.485156 2.234380 2.284381 3.324241 21 O 5.266446 2.303589 3.307109 2.303596 3.307111 22 O 4.956049 3.442381 4.458307 2.435284 2.823721 23 O 5.966159 2.435292 2.823703 3.442382 4.458282 11 12 13 14 15 11 H 0.000000 12 H 4.949841 0.000000 13 C 2.211896 3.553416 0.000000 14 H 2.495645 4.223854 1.079258 0.000000 15 H 2.558228 4.195537 1.085926 1.722078 0.000000 16 C 3.553382 2.211885 1.562512 2.197599 2.161265 17 H 4.223124 2.496038 2.197521 2.345253 2.864924 18 H 4.196173 2.557857 2.161253 2.864486 2.234743 19 C 3.227614 4.657552 3.001999 2.412082 3.977077 20 C 4.659803 3.225488 3.547784 3.344147 4.574483 21 O 4.225567 4.222612 3.229184 2.623573 4.194374 22 O 3.252166 5.722163 3.429660 2.632825 4.211329 23 O 5.724767 3.250175 4.334508 4.180270 5.270222 16 17 18 19 20 16 C 0.000000 17 H 1.079245 0.000000 18 H 1.085920 1.722046 0.000000 19 C 3.545047 3.339333 4.571714 0.000000 20 C 3.002107 2.411500 3.976502 2.281417 0.000000 21 O 3.227314 2.619601 4.191980 1.394674 1.394682 22 O 4.330788 4.174332 5.266383 1.188440 3.411599 23 O 3.431183 2.634857 4.211892 3.411587 1.188433 21 22 23 21 O 0.000000 22 O 2.270799 0.000000 23 O 2.270807 4.482558 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): 1.1598336 0.8525878 0.6644334 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 811.4907218307 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= 2.84D-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 0.000232 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) = -605.625580447 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 7.26D-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= 1.14D-02 2.63D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.83D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.67D-09 1.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.26D-11 9.90D-07. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 7.08D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-15 4.14D-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 0.000463104 0.000509439 0.000220239 2 6 0.007789459 0.001332123 0.005092462 3 6 0.007793454 -0.001320694 0.005083939 4 6 0.000464620 -0.000504079 0.000217846 5 1 -0.000009395 0.000032916 -0.000020523 6 1 -0.000009402 -0.000032400 -0.000020810 7 6 -0.008401746 -0.000195889 -0.006957446 8 1 -0.000500156 -0.000009763 -0.000410899 9 6 -0.008396984 0.000180588 -0.006948897 10 1 -0.000499318 0.000008409 -0.000409432 11 1 0.001074001 -0.000142375 0.000724321 12 1 0.001073340 0.000143815 0.000725445 13 6 0.002946960 -0.000060614 0.002369055 14 1 0.000151033 0.000062361 -0.000266363 15 1 -0.000202207 -0.000022612 0.000480016 16 6 0.002947128 0.000059470 0.002369652 17 1 0.000151596 -0.000061952 -0.000266911 18 1 -0.000202798 0.000020283 0.000479923 19 6 -0.003109022 -0.000002629 -0.002019598 20 6 -0.003107186 -0.000000414 -0.002023287 21 8 -0.000975954 0.000000847 -0.000176011 22 8 0.000275347 -0.000143330 0.000876565 23 8 0.000284125 0.000146499 0.000880715 ------------------------------------------------------------------- Cartesian Forces: Max 0.008401746 RMS 0.002635914 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 = 0.000000110 at pt 33 Maximum DWI gradient std dev = 0.003296514 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.08552 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357640 0.732829 -0.638978 2 6 0 1.625459 1.414171 0.231480 3 6 0 1.629549 -1.411886 0.228327 4 6 0 2.359625 -0.726511 -0.640718 5 1 0 2.856265 1.237210 -1.444823 6 1 0 2.859435 -1.227609 -1.447876 7 6 0 -0.509534 0.660032 -1.291457 8 1 0 -0.028885 1.328604 -1.959796 9 6 0 -0.508393 -0.659578 -1.291895 10 1 0 -0.026601 -1.326872 -1.960679 11 1 0 1.524839 -2.477600 0.139577 12 1 0 1.517815 2.479792 0.145155 13 6 0 1.040887 -0.782393 1.475081 14 1 0 0.057063 -1.174556 1.683170 15 1 0 1.664463 -1.118974 2.297967 16 6 0 1.038061 0.780201 1.476579 17 1 0 0.052653 1.168303 1.684713 18 1 0 1.659753 1.117443 2.300612 19 6 0 -1.423904 -1.141589 -0.225704 20 6 0 -1.426140 1.139772 -0.225174 21 8 0 -1.914921 -0.001544 0.410138 22 8 0 -1.742062 -2.242798 0.087723 23 8 0 -1.746659 2.240193 0.088589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325901 0.000000 3 C 2.425312 2.826061 0.000000 4 C 1.459343 2.425335 1.325892 0.000000 5 H 1.073505 2.087149 3.364814 2.179321 0.000000 6 H 2.179319 3.364808 2.087159 1.073505 2.464823 7 C 2.941380 2.728783 3.343391 3.252390 3.418370 8 H 2.791954 2.746974 3.879248 3.415911 2.932173 9 C 3.252575 3.342818 2.729073 2.941775 3.865503 10 H 3.416705 3.879199 2.746236 2.792277 3.892499 11 H 3.406841 3.894156 1.074517 2.090943 4.252392 12 H 2.090945 1.074518 3.894170 3.406849 2.421464 13 C 2.915301 2.590976 1.515645 2.493752 3.987509 14 H 3.784593 3.356900 2.155367 3.301968 4.841125 15 H 3.540525 3.269360 2.090556 3.045184 4.580445 16 C 2.493816 1.515660 2.590992 2.915418 3.471212 17 H 3.301840 2.155472 3.356343 3.784187 4.202260 18 H 3.045680 2.090581 3.269982 3.541385 3.933735 19 C 4.240792 4.004939 3.098835 3.828788 5.046264 20 C 3.828032 3.097755 4.006726 4.241192 4.453766 21 O 4.460351 3.817127 3.819083 4.461124 5.266841 22 O 5.117618 4.973358 3.475334 4.433237 5.966890 23 O 4.432468 3.474753 4.975539 5.118085 4.954214 6 7 8 9 10 6 H 0.000000 7 C 3.864919 0.000000 8 H 3.890845 1.060513 0.000000 9 C 3.418955 1.319611 2.151485 0.000000 10 H 2.932921 2.151481 2.655477 1.060508 0.000000 11 H 2.421493 4.003906 4.616125 3.080316 2.853457 12 H 4.252354 3.079858 2.854528 4.003283 4.616325 13 C 3.471168 3.483981 4.171222 3.173564 3.638741 14 H 4.202326 3.540502 4.420905 3.071800 3.647991 15 H 3.933331 4.557970 5.194863 4.221310 4.586827 16 C 3.987623 3.173565 3.639752 3.482662 4.169893 17 H 4.840613 3.071154 3.648944 3.537813 4.418265 18 H 4.581448 4.221136 4.587718 4.556837 5.193946 19 C 4.455120 2.284238 3.324907 1.485685 2.235380 20 C 5.046349 1.485691 2.235374 2.284253 3.324909 21 O 5.267820 2.303958 3.308023 2.303963 3.308024 22 O 4.956051 3.442048 4.458949 2.435544 2.824479 23 O 5.966781 2.435553 2.824469 3.442050 4.458930 11 12 13 14 15 11 H 0.000000 12 H 4.957400 0.000000 13 C 2.211675 3.554998 0.000000 14 H 2.496992 4.225346 1.079353 0.000000 15 H 2.554213 4.196096 1.085944 1.721859 0.000000 16 C 3.554968 2.211665 1.562597 2.196842 2.161926 17 H 4.224617 2.497388 2.196762 2.342863 2.864550 18 H 4.196738 2.553847 2.161914 2.864107 2.236424 19 C 3.257827 4.680347 3.016104 2.416226 3.988412 20 C 4.682595 3.255714 3.559748 3.346309 4.584757 21 O 4.246882 4.243928 3.237380 2.623984 4.198159 22 O 3.275738 5.738725 3.435455 2.631244 4.213380 23 O 5.741330 3.273744 4.339216 4.178111 5.272675 16 17 18 19 20 16 C 0.000000 17 H 1.079339 0.000000 18 H 1.085939 1.721827 0.000000 19 C 3.557009 3.341483 4.581968 0.000000 20 C 3.016213 2.415639 3.987835 2.281362 0.000000 21 O 3.235511 2.620006 4.195750 1.394667 1.394679 22 O 4.335497 4.172168 5.268818 1.188328 3.411670 23 O 3.436969 2.633265 4.213935 3.411657 1.188321 21 22 23 21 O 0.000000 22 O 2.270915 0.000000 23 O 2.270922 4.482994 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): 1.1558823 0.8470840 0.6619600 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 810.0981979816 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= 2.86D-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= 0.000234 0.000000 0.000230 Rot= 1.000000 0.000000 0.000028 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) = -605.627386606 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 7.16D-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= 1.14D-02 2.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.90D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.63D-09 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.23D-11 9.78D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 7.01D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-15 4.09D-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 0.000493653 0.000412946 0.000269632 2 6 0.007127936 0.001068686 0.004678903 3 6 0.007131727 -0.001058490 0.004671370 4 6 0.000495128 -0.000407855 0.000267493 5 1 0.000002162 0.000028851 -0.000008483 6 1 0.000002192 -0.000028340 -0.000008751 7 6 -0.007852058 -0.000143419 -0.006441037 8 1 -0.000513752 -0.000007470 -0.000421497 9 6 -0.007847715 0.000129243 -0.006433524 10 1 -0.000512984 0.000006176 -0.000420194 11 1 0.000993588 -0.000109015 0.000669398 12 1 0.000992995 0.000110327 0.000670419 13 6 0.003020187 -0.000048427 0.002380667 14 1 0.000170784 0.000059759 -0.000220297 15 1 -0.000147928 -0.000026370 0.000439921 16 6 0.003019560 0.000047113 0.002381118 17 1 0.000171216 -0.000059476 -0.000220853 18 1 -0.000148617 0.000024334 0.000439858 19 6 -0.002957428 -0.000018954 -0.001946551 20 6 -0.002955897 0.000016209 -0.001949930 21 8 -0.001039286 0.000000962 -0.000392868 22 8 0.000172959 -0.000098587 0.000795917 23 8 0.000181576 0.000101797 0.000799287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007852058 RMS 0.002456553 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 = 0.000000030 at pt 24 Maximum DWI gradient std dev = 0.003233473 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.36605 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358708 0.733597 -0.638410 2 6 0 1.639519 1.416110 0.240762 3 6 0 1.643616 -1.413805 0.237594 4 6 0 2.360696 -0.727268 -0.640153 5 1 0 2.856364 1.237888 -1.444905 6 1 0 2.859534 -1.228275 -1.447964 7 6 0 -0.525196 0.659644 -1.304265 8 1 0 -0.041273 1.328590 -1.970115 9 6 0 -0.524047 -0.659217 -1.304687 10 1 0 -0.038970 -1.326890 -1.970969 11 1 0 1.548034 -2.480906 0.155226 12 1 0 1.540994 2.483128 0.160829 13 6 0 1.047165 -0.782424 1.479917 14 1 0 0.060759 -1.173335 1.678501 15 1 0 1.662036 -1.119940 2.308956 16 6 0 1.044338 0.780230 1.481416 17 1 0 0.056355 1.167085 1.680031 18 1 0 1.657308 1.118364 2.311602 19 6 0 -1.429814 -1.141586 -0.229628 20 6 0 -1.432047 1.139763 -0.229105 21 8 0 -1.916587 -0.001542 0.409399 22 8 0 -1.741885 -2.242965 0.088899 23 8 0 -1.746468 2.240365 0.089769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325141 0.000000 3 C 2.426947 2.829920 0.000000 4 C 1.460868 2.426969 1.325133 0.000000 5 H 1.073502 2.086611 3.366458 2.180631 0.000000 6 H 2.180630 3.366453 2.086621 1.073502 2.466168 7 C 2.960698 2.765020 3.373465 3.270006 3.433525 8 H 2.808445 2.778614 3.903020 3.429986 2.946247 9 C 3.270189 3.372894 2.765285 2.961078 3.878898 10 H 3.430770 3.902964 2.777842 2.808739 3.903562 11 H 3.408823 3.899027 1.074534 2.090045 4.254594 12 H 2.090047 1.074534 3.899040 3.408831 2.420579 13 C 2.916465 2.592285 1.515837 2.494615 3.988665 14 H 3.779555 3.356308 2.153944 3.296186 4.835812 15 H 3.550762 3.272535 2.092184 3.056070 4.590996 16 C 2.494675 1.515852 2.592300 2.916574 3.472210 17 H 3.296044 2.154047 3.355744 3.779129 4.196462 18 H 3.056563 2.092212 3.273160 3.551616 3.945043 19 C 4.246917 4.022919 3.120636 3.835121 5.050754 20 C 3.834361 3.119561 4.024701 4.247313 4.458505 21 O 4.462788 3.831979 3.833934 4.463562 5.268367 22 O 5.118960 4.984554 3.488729 4.433962 5.967645 23 O 4.433178 3.488137 4.986731 5.119417 4.954417 6 7 8 9 10 6 H 0.000000 7 C 3.878310 0.000000 8 H 3.901908 1.060674 0.000000 9 C 3.434091 1.318862 2.151103 0.000000 10 H 2.946963 2.151099 2.655482 1.060669 0.000000 11 H 2.420606 4.036266 4.642761 3.121445 2.893275 12 H 4.254560 3.121015 2.894382 4.035650 4.642962 13 C 3.472169 3.507641 4.188532 3.199674 3.658517 14 H 4.196540 3.549654 4.425206 3.083137 3.654061 15 H 3.944640 4.583259 5.216034 4.248487 4.610207 16 C 3.988772 3.199686 3.659551 3.506311 4.187180 17 H 4.835279 3.082486 3.655021 3.546941 4.422533 18 H 4.591994 4.248322 4.611125 4.582102 5.215079 19 C 4.459862 2.284207 3.325524 1.486218 2.236303 20 C 5.050831 1.486224 2.236297 2.284222 3.325527 21 O 5.269346 2.304296 3.308798 2.304300 3.308798 22 O 4.956269 3.441856 4.459554 2.435871 2.825272 23 O 5.967525 2.435881 2.825270 3.441860 4.459540 11 12 13 14 15 11 H 0.000000 12 H 4.964041 0.000000 13 C 2.211451 3.556359 0.000000 14 H 2.498419 4.226600 1.079465 0.000000 15 H 2.550250 4.196570 1.085951 1.721747 0.000000 16 C 3.556332 2.211442 1.562657 2.196062 2.162642 17 H 4.225869 2.498819 2.195982 2.340425 2.864305 18 H 4.197218 2.549889 2.162630 2.863856 2.238311 19 C 3.287776 4.702840 3.031001 2.421523 4.000552 20 C 4.705086 3.285674 3.572401 3.349307 4.595798 21 O 4.267956 4.265001 3.246477 2.625570 4.203055 22 O 3.299179 5.754860 3.441934 2.630678 4.216220 23 O 5.757467 3.297179 4.344439 4.176540 5.275826 16 17 18 19 20 16 C 0.000000 17 H 1.079451 0.000000 18 H 1.085945 1.721716 0.000000 19 C 3.569660 3.344466 4.592988 0.000000 20 C 3.031110 2.420927 3.999970 2.281349 0.000000 21 O 3.244605 2.621582 4.200629 1.394634 1.394648 22 O 4.340719 4.170588 5.271949 1.188227 3.411740 23 O 3.443439 2.632686 4.216766 3.411726 1.188220 21 22 23 21 O 0.000000 22 O 2.270951 0.000000 23 O 2.270958 4.483332 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): 1.1520198 0.8414792 0.6594382 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 808.7006411451 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= 0.000243 0.000000 0.000226 Rot= 1.000000 0.000000 0.000020 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) = -605.629068583 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 7.07D-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= 1.14D-02 2.81D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 1.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.58D-09 1.57D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.17D-11 9.65D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-13 6.99D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-15 4.06D-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 0.000516490 0.000337102 0.000321790 2 6 0.006502562 0.000851048 0.004284459 3 6 0.006506170 -0.000842014 0.004277718 4 6 0.000517916 -0.000332310 0.000319807 5 1 0.000007328 0.000024684 -0.000000657 6 1 0.000007381 -0.000024186 -0.000000914 7 6 -0.007322110 -0.000104092 -0.005946394 8 1 -0.000517774 -0.000005760 -0.000422795 9 6 -0.007318151 0.000091016 -0.005939769 10 1 -0.000517072 0.000004529 -0.000421637 11 1 0.000908459 -0.000081218 0.000611239 12 1 0.000907924 0.000082398 0.000612171 13 6 0.003061916 -0.000040218 0.002367175 14 1 0.000186541 0.000056372 -0.000176120 15 1 -0.000097303 -0.000028302 0.000401827 16 6 0.003060533 0.000038745 0.002367509 17 1 0.000186845 -0.000056215 -0.000176690 18 1 -0.000098086 0.000026541 0.000401796 19 6 -0.002794635 -0.000028798 -0.001858195 20 6 -0.002793369 0.000026369 -0.001861318 21 8 -0.001091066 0.000001060 -0.000565359 22 8 0.000085577 -0.000057936 0.000700888 23 8 0.000093922 0.000061183 0.000703470 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322110 RMS 0.002285071 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 71 Maximum DWI gradient std dev = 0.003183240 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.64659 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359905 0.734262 -0.637689 2 6 0 1.653293 1.417765 0.249904 3 6 0 1.657398 -1.415442 0.246723 4 6 0 2.361896 -0.727924 -0.639437 5 1 0 2.856555 1.238508 -1.444827 6 1 0 2.859727 -1.228882 -1.447893 7 6 0 -0.540897 0.659324 -1.316980 8 1 0 -0.054655 1.328557 -1.981128 9 6 0 -0.539740 -0.658926 -1.317389 10 1 0 -0.052335 -1.326889 -1.981954 11 1 0 1.570754 -2.483773 0.170544 12 1 0 1.563697 2.486024 0.176173 13 6 0 1.053986 -0.782449 1.485076 14 1 0 0.065155 -1.172104 1.674578 15 1 0 1.660630 -1.120978 2.319738 16 6 0 1.051155 0.780252 1.486575 17 1 0 0.060755 1.165853 1.676093 18 1 0 1.655879 1.119360 2.322386 19 6 0 -1.435809 -1.141595 -0.233647 20 6 0 -1.438039 1.139767 -0.233130 21 8 0 -1.918453 -0.001540 0.408356 22 8 0 -1.741826 -2.243083 0.089998 23 8 0 -1.746396 2.240488 0.090872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324499 0.000000 3 C 2.428359 2.833212 0.000000 4 C 1.462188 2.428379 1.324491 0.000000 5 H 1.073498 2.086165 3.367903 2.181787 0.000000 6 H 2.181786 3.367899 2.086174 1.073498 2.467395 7 C 2.980218 2.800862 3.403281 3.287815 3.448837 8 H 2.826325 2.811147 3.927337 3.445137 2.961566 9 C 3.287994 3.402712 2.801103 2.980582 3.892469 10 H 3.445910 3.927274 2.810343 2.826592 3.915534 11 H 3.410535 3.903218 1.074542 2.089254 4.256534 12 H 2.089255 1.074542 3.903229 3.410543 2.419797 13 C 2.917528 2.593407 1.516016 2.495427 3.989718 14 H 3.774478 3.355488 2.152492 3.290437 4.830491 15 H 3.560516 3.275589 2.093827 3.066428 4.601017 16 C 2.495484 1.516031 2.593422 2.917629 3.473123 17 H 3.290280 2.152592 3.354915 3.774032 4.190694 18 H 3.066920 2.093856 3.276218 3.561364 3.955719 19 C 4.253179 4.040631 3.142241 3.841660 5.055318 20 C 3.840896 3.141169 4.042411 4.253570 4.463350 21 O 4.465418 3.846674 3.848630 4.466194 5.269981 22 O 5.120381 4.995419 3.502039 4.434897 5.968439 23 O 4.434098 3.501436 4.997592 5.120828 4.954744 6 7 8 9 10 6 H 0.000000 7 C 3.891876 0.000000 8 H 3.913880 1.060846 0.000000 9 C 3.449385 1.318251 2.150801 0.000000 10 H 2.962251 2.150796 2.655447 1.060841 0.000000 11 H 2.419822 4.068274 4.669636 3.161992 2.933605 12 H 4.256503 3.161590 2.934747 4.067663 4.669837 13 C 3.473084 3.531838 4.207137 3.226303 3.679763 14 H 4.190785 3.559613 4.430783 3.095338 3.661692 15 H 3.955316 4.608895 5.238308 4.275958 4.634781 16 C 3.989819 3.226325 3.680817 3.530495 4.205761 17 H 4.829937 3.094680 3.662656 3.556873 4.428076 18 H 4.602010 4.275797 4.635722 4.607712 5.237315 19 C 4.464711 2.284249 3.326098 1.486744 2.237166 20 C 5.055388 1.486749 2.237160 2.284263 3.326102 21 O 5.270961 2.304601 3.309460 2.304604 3.309460 22 O 4.956611 3.441770 4.460125 2.436247 2.826088 23 O 5.968308 2.436259 2.826090 3.441776 4.460115 11 12 13 14 15 11 H 0.000000 12 H 4.969805 0.000000 13 C 2.211231 3.557520 0.000000 14 H 2.499884 4.227617 1.079596 0.000000 15 H 2.546433 4.196991 1.085946 1.721739 0.000000 16 C 3.557496 2.211224 1.562704 2.195275 2.163399 17 H 4.226883 2.500289 2.195194 2.337961 2.864171 18 H 4.197647 2.546075 2.163387 2.863715 2.240344 19 C 3.317262 4.724893 3.046649 2.427992 4.013494 20 C 4.727137 3.315171 3.585713 3.353162 4.607587 21 O 4.288659 4.285703 3.256461 2.628353 4.209080 22 O 3.322288 5.770473 3.449095 2.631173 4.219901 23 O 5.773081 3.320283 4.350183 4.175599 5.279689 16 17 18 19 20 16 C 0.000000 17 H 1.079582 0.000000 18 H 1.085940 1.721708 0.000000 19 C 3.582966 3.348302 4.604754 0.000000 20 C 3.046757 2.427385 4.012905 2.281364 0.000000 21 O 3.254585 2.624352 4.206634 1.394574 1.394591 22 O 4.346461 4.169633 5.275791 1.188135 3.411799 23 O 3.450590 2.633165 4.220433 3.411783 1.188128 21 22 23 21 O 0.000000 22 O 2.270916 0.000000 23 O 2.270923 4.483573 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): 1.1482482 0.8357880 0.6568689 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 807.3002413281 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= 0.000250 0.000000 0.000222 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) = -605.630631606 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 6.99D-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= 1.15D-02 2.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.01D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.54D-09 1.66D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.11D-11 9.53D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.74D-13 6.85D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 0.000533141 0.000277200 0.000372850 2 6 0.005916456 0.000673752 0.003912074 3 6 0.005919904 -0.000665808 0.003905956 4 6 0.000534506 -0.000272720 0.000370943 5 1 0.000008423 0.000020706 0.000004343 6 1 0.000008486 -0.000020222 0.000004089 7 6 -0.006817018 -0.000074590 -0.005478240 8 1 -0.000514536 -0.000004483 -0.000417050 9 6 -0.006813417 0.000062572 -0.005472377 10 1 -0.000513894 0.000003315 -0.000416021 11 1 0.000822738 -0.000058945 0.000552712 12 1 0.000822251 0.000059993 0.000553571 13 6 0.003074419 -0.000034867 0.002333610 14 1 0.000198372 0.000052520 -0.000134692 15 1 -0.000051188 -0.000028937 0.000366241 16 6 0.003072317 0.000033231 0.002333849 17 1 0.000198552 -0.000052490 -0.000135280 18 1 -0.000052067 0.000027431 0.000366244 19 6 -0.002627828 -0.000034039 -0.001761314 20 6 -0.002626795 0.000031934 -0.001764233 21 8 -0.001126856 0.000001152 -0.000693503 22 8 0.000013037 -0.000023537 0.000597216 23 8 0.000020996 0.000026829 0.000599013 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817018 RMS 0.002122648 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 = 0.000000063 at pt 69 Maximum DWI gradient std dev = 0.003122611 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 3.92712 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361231 0.734844 -0.636798 2 6 0 1.666776 1.419175 0.258899 3 6 0 1.670889 -1.416834 0.255704 4 6 0 2.363226 -0.728494 -0.638551 5 1 0 2.856764 1.239065 -1.444631 6 1 0 2.859937 -1.229426 -1.447705 7 6 0 -0.556638 0.659061 -1.329600 8 1 0 -0.068939 1.328513 -1.992744 9 6 0 -0.555474 -0.658690 -1.329996 10 1 0 -0.066600 -1.326877 -1.993543 11 1 0 1.592850 -2.486234 0.185431 12 1 0 1.585778 2.488513 0.191086 13 6 0 1.061338 -0.782473 1.490543 14 1 0 0.070243 -1.170871 1.671451 15 1 0 1.660278 -1.122064 2.330304 16 6 0 1.058501 0.780272 1.492043 17 1 0 0.065842 1.164617 1.672949 18 1 0 1.655501 1.120408 2.332956 19 6 0 -1.441873 -1.141613 -0.237741 20 6 0 -1.444101 1.139780 -0.237231 21 8 0 -1.920510 -0.001538 0.407040 22 8 0 -1.741879 -2.243155 0.090992 23 8 0 -1.746436 2.240566 0.091869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323953 0.000000 3 C 2.429578 2.836014 0.000000 4 C 1.463340 2.429597 1.323946 0.000000 5 H 1.073492 2.085792 3.369160 2.182804 0.000000 6 H 2.182804 3.369157 2.085800 1.073492 2.468495 7 C 2.999947 2.836314 3.432842 3.305823 3.464239 8 H 2.845480 2.844437 3.952144 3.461292 2.977946 9 C 3.305999 3.432273 2.836532 3.000296 3.906146 10 H 3.462054 3.952074 2.843601 2.845720 3.928285 11 H 3.412009 3.906799 1.074544 2.088557 4.258219 12 H 2.088559 1.074543 3.906809 3.412017 2.419111 13 C 2.918485 2.594370 1.516178 2.496171 3.990667 14 H 3.769402 3.354483 2.151024 3.284749 4.825190 15 H 3.569753 3.278514 2.095464 3.076220 4.610493 16 C 2.496224 1.516192 2.594384 2.918580 3.473945 17 H 3.284577 2.151121 3.353900 3.768935 4.184984 18 H 3.076712 2.095495 3.279148 3.570597 3.965763 19 C 4.259570 4.058076 3.163625 3.848388 5.059890 20 C 3.847620 3.162556 4.059855 4.259958 4.468233 21 O 4.468240 3.861216 3.863174 4.469018 5.271634 22 O 5.121881 5.005974 3.515241 4.436025 5.969213 23 O 4.435210 3.514626 5.008146 5.122319 4.955127 6 7 8 9 10 6 H 0.000000 7 C 3.905550 0.000000 8 H 3.926631 1.061026 0.000000 9 C 3.464770 1.317751 2.150564 0.000000 10 H 2.978600 2.150559 2.655391 1.061021 0.000000 11 H 2.419134 4.099817 4.696624 3.201833 2.974190 12 H 4.258191 3.201457 2.975365 4.099211 4.696824 13 C 3.473907 3.556554 4.226946 3.253436 3.702361 14 H 4.185088 3.570426 4.437636 3.108462 3.670864 15 H 3.965358 4.634871 5.261583 4.303727 4.660441 16 C 3.990761 3.253466 3.703434 3.555198 4.225546 17 H 4.824613 3.107792 3.671829 3.567654 4.434889 18 H 4.611484 4.303570 4.661403 4.633661 5.260554 19 C 4.469597 2.284343 3.326635 1.487259 2.237976 20 C 5.059953 1.487263 2.237971 2.284357 3.326640 21 O 5.272615 2.304877 3.310032 2.304879 3.310031 22 O 4.957010 3.441763 4.460660 2.436656 2.826908 23 O 5.969071 2.436668 2.826915 3.441769 4.460655 11 12 13 14 15 11 H 0.000000 12 H 4.974755 0.000000 13 C 2.211023 3.558508 0.000000 14 H 2.501353 4.228406 1.079745 0.000000 15 H 2.542831 4.197388 1.085933 1.721826 0.000000 16 C 3.558486 2.211017 1.562748 2.194494 2.164185 17 H 4.227668 2.501763 2.194412 2.335493 2.864132 18 H 4.198053 2.542475 2.164173 2.863668 2.242478 19 C 3.346136 4.746406 3.063007 2.435644 4.027230 20 C 4.748651 3.344055 3.599651 3.357888 4.620102 21 O 4.308889 4.305931 3.267301 2.632332 4.216227 22 O 3.344911 5.785499 3.456929 2.632760 4.224457 23 O 5.788111 3.342898 4.356449 4.175321 5.284276 16 17 18 19 20 16 C 0.000000 17 H 1.079731 0.000000 18 H 1.085926 1.721795 0.000000 19 C 3.596897 3.353004 4.617244 0.000000 20 C 3.063112 2.435022 4.026632 2.281393 0.000000 21 O 3.265420 2.628315 4.213760 1.394491 1.394510 22 O 4.352721 4.169335 5.280355 1.188050 3.411839 23 O 3.458413 2.634736 4.224973 3.411823 1.188042 21 22 23 21 O 0.000000 22 O 2.270824 0.000000 23 O 2.270829 4.483723 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): 1.1445678 0.8300246 0.6542529 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 805.8987241330 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= 0.000254 0.000000 0.000217 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) = -605.632081901 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 6.92D-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= 1.15D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.06D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.50D-09 1.74D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.03D-11 9.79D-07. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.65D-13 6.69D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-15 4.12D-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 0.000544686 0.000229609 0.000420008 2 6 0.005370777 0.000530780 0.003563328 3 6 0.005374087 -0.000523853 0.003557689 4 6 0.000545971 -0.000225444 0.000418112 5 1 0.000007192 0.000017093 0.000007581 6 1 0.000007255 -0.000016626 0.000007323 7 6 -0.006339545 -0.000052481 -0.005039032 8 1 -0.000505875 -0.000003546 -0.000406116 9 6 -0.006336277 0.000041466 -0.005033824 10 1 -0.000505290 0.000002442 -0.000405201 11 1 0.000739376 -0.000041679 0.000495906 12 1 0.000738927 0.000042601 0.000496707 13 6 0.003059927 -0.000031328 0.002283826 14 1 0.000206448 0.000048428 -0.000096555 15 1 -0.000010078 -0.000028662 0.000333352 16 6 0.003057146 0.000029516 0.002283983 17 1 0.000206509 -0.000048523 -0.000097168 18 1 -0.000011050 0.000027390 0.000333388 19 6 -0.002461528 -0.000036210 -0.001660530 20 6 -0.002460703 0.000034438 -0.001663289 21 8 -0.001143727 0.000001242 -0.000780185 22 8 -0.000045846 0.000003772 0.000489841 23 8 -0.000038383 -0.000000425 0.000490858 ------------------------------------------------------------------- Cartesian Forces: Max 0.006339545 RMS 0.001969729 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.003041967 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 4.20766 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362688 0.735355 -0.635727 2 6 0 1.679958 1.420373 0.267738 3 6 0 1.684079 -1.418016 0.264529 4 6 0 2.364686 -0.728995 -0.637484 5 1 0 2.856942 1.239558 -1.444346 6 1 0 2.860118 -1.229905 -1.447428 7 6 0 -0.572424 0.658842 -1.342121 8 1 0 -0.084042 1.328464 -2.004883 9 6 0 -0.571251 -0.658498 -1.342504 10 1 0 -0.081686 -1.326862 -2.005656 11 1 0 1.614217 -2.488328 0.199814 12 1 0 1.607127 2.490633 0.205496 13 6 0 1.069203 -0.782500 1.496305 14 1 0 0.076001 -1.169647 1.669159 15 1 0 1.661003 -1.123178 2.340648 16 6 0 1.066359 0.780293 1.497805 17 1 0 0.071597 1.163386 1.670638 18 1 0 1.656194 1.121487 2.343304 19 6 0 -1.447993 -1.141633 -0.241897 20 6 0 -1.450218 1.139796 -0.241395 21 8 0 -1.922743 -0.001536 0.405490 22 8 0 -1.742038 -2.243187 0.091857 23 8 0 -1.746581 2.240605 0.092735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323488 0.000000 3 C 2.430633 2.838394 0.000000 4 C 1.464352 2.430651 1.323481 0.000000 5 H 1.073486 2.085478 3.370246 2.183700 0.000000 6 H 2.183699 3.370244 2.085485 1.073486 2.469468 7 C 3.019889 2.871376 3.462148 3.324036 3.479688 8 H 2.865808 2.878359 3.977391 3.478388 2.995245 9 C 3.324209 3.461579 2.871574 3.020223 3.919885 10 H 3.479139 3.977312 2.877494 2.866021 3.941715 11 H 3.413278 3.909844 1.074539 2.087947 4.259667 12 H 2.087949 1.074539 3.909852 3.413285 2.418512 13 C 2.919340 2.595197 1.516320 2.496837 3.991510 14 H 3.764368 3.353336 2.149556 3.279155 4.819939 15 H 3.578451 3.281306 2.097077 3.085421 4.619412 16 C 2.496887 1.516334 2.595209 2.919428 3.474674 17 H 3.278967 2.149650 3.352742 3.763879 4.179362 18 H 3.085913 2.097110 3.281945 3.579294 3.975176 19 C 4.266084 4.075252 3.184765 3.855292 5.064427 20 C 3.854520 3.183700 4.077031 4.266469 4.473106 21 O 4.471248 3.875597 3.877558 4.472028 5.273291 22 O 5.123462 5.016240 3.528314 4.437330 5.969929 23 O 4.436500 3.527687 5.018411 5.123891 4.955516 6 7 8 9 10 6 H 0.000000 7 C 3.919285 0.000000 8 H 3.940062 1.061209 0.000000 9 C 3.480202 1.317341 2.150381 0.000000 10 H 2.995868 2.150377 2.655327 1.061204 0.000000 11 H 2.418533 4.130816 4.723629 3.240878 3.014828 12 H 4.259642 3.240528 3.016035 4.130214 4.723828 13 C 3.474638 3.581769 4.247877 3.281052 3.726205 14 H 4.179480 3.582127 4.445757 3.122551 3.681555 15 H 3.974768 4.661178 5.285770 4.331800 4.687089 16 C 3.991599 3.281088 3.727296 3.580397 4.246451 17 H 4.819338 3.121866 3.682517 3.579322 4.442968 18 H 4.620403 4.331644 4.688069 4.659940 5.284704 19 C 4.474473 2.284475 3.327140 1.487760 2.238738 20 C 5.064483 1.487763 2.238733 2.284488 3.327145 21 O 5.274273 2.305126 3.310532 2.305128 3.310529 22 O 4.957416 3.441811 4.461161 2.437082 2.827716 23 O 5.969775 2.437095 2.827727 3.441818 4.461159 11 12 13 14 15 11 H 0.000000 12 H 4.978969 0.000000 13 C 2.210832 3.559347 0.000000 14 H 2.502799 4.228984 1.079913 0.000000 15 H 2.539486 4.197786 1.085911 1.722001 0.000000 16 C 3.559327 2.210827 1.562796 2.193727 2.164991 17 H 4.228239 2.503214 2.193645 2.333037 2.864175 18 H 4.198461 2.539132 2.164979 2.863700 2.244672 19 C 3.374288 4.767313 3.080032 2.444479 4.041748 20 C 4.769560 3.372215 3.614181 3.363493 4.633324 21 O 4.328570 4.325608 3.278951 2.637484 4.224470 22 O 3.366926 5.799903 3.465423 2.635457 4.229913 23 O 5.802519 3.364905 4.363234 4.175732 5.289591 16 17 18 19 20 16 C 0.000000 17 H 1.079899 0.000000 18 H 1.085904 1.721970 0.000000 19 C 3.611416 3.358580 4.630438 0.000000 20 C 3.080132 2.443839 4.041138 2.281430 0.000000 21 O 3.277062 2.633445 4.221977 1.394389 1.394409 22 O 4.359497 4.169719 5.285643 1.187971 3.411859 23 O 3.466895 2.637414 4.230409 3.411842 1.187963 21 22 23 21 O 0.000000 22 O 2.270687 0.000000 23 O 2.270692 4.483794 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): 1.1409778 0.8242034 0.6515916 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 804.4975938399 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= 0.000257 0.000000 0.000213 Rot= 1.000000 0.000000 -0.000006 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) = -605.633426164 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 6.86D-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= 1.15D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.11D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.47D-09 1.81D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-11 1.02D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.56D-13 6.53D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-15 4.11D-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 0.000551904 0.000191432 0.000461303 2 6 0.004865466 0.000416390 0.003239012 3 6 0.004868655 -0.000410407 0.003233733 4 6 0.000553091 -0.000187573 0.000459371 5 1 0.000004857 0.000013930 0.000009799 6 1 0.000004912 -0.000013480 0.000009531 7 6 -0.005890788 -0.000035898 -0.004629787 8 1 -0.000493227 -0.000002906 -0.000391460 9 6 -0.005887831 0.000025826 -0.004625145 10 1 -0.000492695 0.000001863 -0.000390645 11 1 0.000660341 -0.000028697 0.000442198 12 1 0.000659924 0.000029498 0.000442956 13 6 0.003020712 -0.000028834 0.002220939 14 1 0.000211097 0.000044243 -0.000062075 15 1 0.000025793 -0.000027753 0.000303161 16 6 0.003017290 0.000026829 0.002221020 17 1 0.000211045 -0.000044462 -0.000062716 18 1 0.000024728 0.000026690 0.000303228 19 6 -0.002298577 -0.000036428 -0.001559016 20 6 -0.002297942 0.000034986 -0.001561657 21 8 -0.001140211 0.000001336 -0.000829930 22 8 -0.000092707 0.000024138 0.000382966 23 8 -0.000085838 -0.000020722 0.000383215 ------------------------------------------------------------------- Cartesian Forces: Max 0.005890788 RMS 0.001826319 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 = 0.000000094 at pt 68 Maximum DWI gradient std dev = 0.002941183 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 4.48820 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364276 0.735807 -0.634465 2 6 0 1.692832 1.421391 0.276414 3 6 0 1.696962 -1.419019 0.273190 4 6 0 2.366277 -0.729436 -0.636228 5 1 0 2.857062 1.239991 -1.443983 6 1 0 2.860239 -1.230323 -1.447075 7 6 0 -0.588255 0.658660 -1.354541 8 1 0 -0.099894 1.328417 -2.017475 9 6 0 -0.587075 -0.658343 -1.354911 10 1 0 -0.097521 -1.326848 -2.018222 11 1 0 1.634777 -2.490096 0.213647 12 1 0 1.627672 2.492426 0.219356 13 6 0 1.077556 -0.782530 1.502345 14 1 0 0.082402 -1.168438 1.667731 15 1 0 1.662806 -1.124303 2.350766 16 6 0 1.074702 0.780318 1.503844 17 1 0 0.077991 1.162166 1.669189 18 1 0 1.657961 1.122582 2.353428 19 6 0 -1.454155 -1.141654 -0.246103 20 6 0 -1.456379 1.139812 -0.245608 21 8 0 -1.925124 -0.001533 0.403748 22 8 0 -1.742295 -2.243185 0.092571 23 8 0 -1.746825 2.240611 0.093449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323089 0.000000 3 C 2.431548 2.840415 0.000000 4 C 1.465246 2.431564 1.323083 0.000000 5 H 1.073479 2.085211 3.371180 2.184487 0.000000 6 H 2.184486 3.371178 2.085218 1.073479 2.470317 7 C 3.040050 2.906051 3.491200 3.342461 3.495162 8 H 2.887219 2.912806 4.003029 3.496370 3.013354 9 C 3.342630 3.490630 2.906229 3.040369 3.933661 10 H 3.497110 4.002941 2.911913 2.887405 3.955752 11 H 3.414369 3.912422 1.074531 2.087415 4.260900 12 H 2.087416 1.074531 3.912429 3.414376 2.417994 13 C 2.920095 2.595908 1.516444 2.497422 3.992253 14 H 3.759416 3.352084 2.148101 3.273689 4.814773 15 H 3.586596 3.283960 2.098653 3.094014 4.627770 16 C 2.497469 1.516458 2.595920 2.920177 3.475312 17 H 3.273485 2.148192 3.351477 3.758904 4.173863 18 H 3.094509 2.098688 3.284607 3.587440 3.983963 19 C 4.272716 4.092157 3.205641 3.862359 5.068899 20 C 3.861585 3.204578 4.093938 4.273098 4.477936 21 O 4.474429 3.889798 3.891763 4.475211 5.274922 22 O 5.125125 5.026233 3.541237 4.438800 5.970561 23 O 4.437955 3.540598 5.028406 5.125545 4.955877 6 7 8 9 10 6 H 0.000000 7 C 3.933056 0.000000 8 H 3.954098 1.061391 0.000000 9 C 3.495659 1.317004 2.150245 0.000000 10 H 3.013946 2.150241 2.655267 1.061387 0.000000 11 H 2.418013 4.161220 4.750582 3.279073 3.055363 12 H 4.260877 3.278747 3.056601 4.160621 4.750779 13 C 3.475278 3.607458 4.269850 3.309129 3.751197 14 H 4.173994 3.594746 4.455139 3.137637 3.693740 15 H 3.983551 4.687807 5.310788 4.360175 4.714640 16 C 3.992335 3.309168 3.752303 3.606069 4.268396 17 H 4.814147 3.136932 3.694695 3.591901 4.452302 18 H 4.628764 4.360017 4.715635 4.686541 5.309684 19 C 4.479307 2.284633 3.327617 1.488245 2.239455 20 C 5.068950 1.488247 2.239450 2.284646 3.327622 21 O 5.275905 2.305354 3.310975 2.305355 3.310972 22 O 4.957794 3.441896 4.461627 2.437512 2.828498 23 O 5.970396 2.437525 2.828512 3.441904 4.461628 11 12 13 14 15 11 H 0.000000 12 H 4.982530 0.000000 13 C 2.210660 3.560060 0.000000 14 H 2.504198 4.229371 1.080097 0.000000 15 H 2.536425 4.198198 1.085884 1.722255 0.000000 16 C 3.560042 2.210656 1.562851 2.192981 2.165807 17 H 4.228617 2.504619 2.192900 2.330609 2.864285 18 H 4.198885 2.536071 2.165794 2.863798 2.246891 19 C 3.401642 4.787572 3.097677 2.454483 4.057028 20 C 4.789822 3.399577 3.629265 3.369975 4.647224 21 O 4.347641 4.344673 3.291346 2.643763 4.233761 22 O 3.388250 5.813671 3.474556 2.639267 4.236279 23 O 5.816293 3.386221 4.370526 4.176847 5.295631 16 17 18 19 20 16 C 0.000000 17 H 1.080083 0.000000 18 H 1.085877 1.722224 0.000000 19 C 3.626487 3.365026 4.644307 0.000000 20 C 3.097771 2.453821 4.056402 2.281467 0.000000 21 O 3.289446 2.639698 4.231239 1.394272 1.394293 22 O 4.366776 4.170801 5.291654 1.187896 3.411859 23 O 3.476015 2.641203 4.236752 3.411842 1.187887 21 22 23 21 O 0.000000 22 O 2.270521 0.000000 23 O 2.270525 4.483798 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): 1.1374767 0.8183382 0.6488869 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 803.0982754065 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= 0.000259 0.000000 0.000209 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) = -605.634671200 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 6.80D-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= 1.16D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-06 2.15D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.46D-09 1.88D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.88D-11 1.07D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-13 6.39D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000555255 0.000160537 0.000495597 2 6 0.004399747 0.000325402 0.002939273 3 6 0.004402824 -0.000320293 0.002934256 4 6 0.000556323 -0.000156970 0.000493593 5 1 0.000002211 0.000011236 0.000011477 6 1 0.000002248 -0.000010802 0.000011193 7 6 -0.005470763 -0.000023466 -0.004250483 8 1 -0.000477732 -0.000002522 -0.000374269 9 6 -0.005468094 0.000014275 -0.004246329 10 1 -0.000477250 0.000001538 -0.000373542 11 1 0.000586834 -0.000019206 0.000392440 12 1 0.000586447 0.000019892 0.000393169 13 6 0.002959289 -0.000026844 0.002147468 14 1 0.000212673 0.000040075 -0.000031450 15 1 0.000056370 -0.000026408 0.000275564 16 6 0.002955265 0.000024623 0.002147475 17 1 0.000212514 -0.000040416 -0.000032123 18 1 0.000055214 0.000025531 0.000275660 19 6 -0.002140551 -0.000035483 -0.001458863 20 6 -0.002140094 0.000034369 -0.001461421 21 8 -0.001116165 0.000001437 -0.000848144 22 8 -0.000129377 0.000038339 0.000279980 23 8 -0.000123187 -0.000034842 0.000279477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005470763 RMS 0.001692160 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 = 0.000000099 at pt 68 Maximum DWI gradient std dev = 0.002825689 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 4.76874 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365996 0.736210 -0.633011 2 6 0 1.705391 1.422256 0.284922 3 6 0 1.709530 -1.419870 0.281684 4 6 0 2.367999 -0.729828 -0.634780 5 1 0 2.857112 1.240366 -1.443550 6 1 0 2.860291 -1.230682 -1.446652 7 6 0 -0.604134 0.658509 -1.366859 8 1 0 -0.116433 1.328375 -2.030458 9 6 0 -0.602946 -0.658218 -1.367218 10 1 0 -0.114043 -1.326840 -2.031180 11 1 0 1.654486 -2.491580 0.226903 12 1 0 1.647364 2.493933 0.232640 13 6 0 1.086367 -0.782566 1.508645 14 1 0 0.089410 -1.167253 1.667182 15 1 0 1.665678 -1.125423 2.360656 16 6 0 1.083500 0.780347 1.510144 17 1 0 0.084987 1.160965 1.668615 18 1 0 1.660791 1.123676 2.363326 19 6 0 -1.460347 -1.141672 -0.250349 20 6 0 -1.462570 1.139828 -0.249862 21 8 0 -1.927619 -0.001529 0.401857 22 8 0 -1.742645 -2.243157 0.093116 23 8 0 -1.747162 2.240591 0.093993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322747 0.000000 3 C 2.432343 2.842131 0.000000 4 C 1.466040 2.432358 1.322741 0.000000 5 H 1.073472 2.084985 3.371977 2.185179 0.000000 6 H 2.185178 3.371976 2.084991 1.073472 2.471052 7 C 3.060431 2.940340 3.519999 3.361100 3.510650 8 H 2.909634 2.947684 4.029018 3.515184 3.032190 9 C 3.361265 3.519426 2.940499 3.060737 3.947461 10 H 3.515913 4.028921 2.946763 2.909793 3.970343 11 H 3.415308 3.914597 1.074520 2.086952 4.261942 12 H 2.086953 1.074520 3.914604 3.415314 2.417547 13 C 2.920757 2.596523 1.516550 2.497925 3.992900 14 H 3.754584 3.350760 2.146674 3.268384 4.809725 15 H 3.594185 3.286475 2.100178 3.101997 4.635565 16 C 2.497970 1.516564 2.596533 2.920833 3.475863 17 H 3.268164 2.146762 3.350139 3.754047 4.168519 18 H 3.102496 2.100215 3.287132 3.595033 3.992131 19 C 4.279460 4.108789 3.226233 3.869579 5.073292 20 C 3.868801 3.225172 4.110573 4.279840 4.482706 21 O 4.477760 3.903793 3.905763 4.478546 5.276503 22 O 5.126872 5.035970 3.553994 4.440427 5.971100 23 O 4.439568 3.553343 5.038146 5.127284 4.956191 6 7 8 9 10 6 H 0.000000 7 C 3.946852 0.000000 8 H 3.968688 1.061572 0.000000 9 C 3.511130 1.316727 2.150148 0.000000 10 H 3.032752 2.150144 2.655216 1.061568 0.000000 11 H 2.417564 4.191002 4.777435 3.316389 3.095683 12 H 4.261922 3.316086 3.096953 4.190405 4.777630 13 C 3.475830 3.633595 4.292790 3.337638 3.777245 14 H 4.168665 3.608298 4.465766 3.153736 3.707390 15 H 3.991713 4.714746 5.336565 4.388847 4.743016 16 C 3.992977 3.337678 3.778364 3.632186 4.291307 17 H 4.809072 3.153007 3.708333 3.605407 4.462877 18 H 4.636565 4.388684 4.744024 4.713450 5.335424 19 C 4.484080 2.284808 3.328067 1.488711 2.240130 20 C 5.073337 1.488712 2.240124 2.284821 3.328073 21 O 5.277488 2.305563 3.311374 2.305564 3.311370 22 O 4.958125 3.442005 4.462059 2.437933 2.829243 23 O 5.970924 2.437947 2.829258 3.442013 4.462062 11 12 13 14 15 11 H 0.000000 12 H 4.985522 0.000000 13 C 2.210509 3.560668 0.000000 14 H 2.505535 4.229588 1.080297 0.000000 15 H 2.533656 4.198635 1.085853 1.722579 0.000000 16 C 3.560651 2.210507 1.562916 2.192264 2.166625 17 H 4.228823 2.505963 2.192183 2.328223 2.864451 18 H 4.199336 2.533300 2.166611 2.863950 2.249106 19 C 3.428149 4.807159 3.115890 2.465629 4.073039 20 C 4.809414 3.426091 3.644862 3.377324 4.661770 21 O 4.366055 4.363081 3.304407 2.651106 4.244033 22 O 3.408828 5.826804 3.484301 2.644178 4.243552 23 O 5.829435 3.406789 4.378310 4.178674 5.302385 16 17 18 19 20 16 C 0.000000 17 H 1.080282 0.000000 18 H 1.085846 1.722548 0.000000 19 C 3.642067 3.372332 4.658820 0.000000 20 C 3.115977 2.464941 4.072394 2.281501 0.000000 21 O 3.302494 2.647008 4.241478 1.394145 1.394168 22 O 4.374544 4.172587 5.298376 1.187825 3.411841 23 O 3.485748 2.646091 4.243998 3.411823 1.187816 21 22 23 21 O 0.000000 22 O 2.270337 0.000000 23 O 2.270341 4.483750 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): 1.1340631 0.8124429 0.6461412 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 801.7022051798 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= 0.000260 0.000000 0.000206 Rot= 1.000000 0.000000 -0.000023 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) = -605.635823682 A.U. after 11 cycles NFock= 11 Conv=0.81D-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= 1.12D-01 6.75D-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= 1.16D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.46D-09 1.95D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-11 1.10D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-13 6.26D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000554980 0.000135303 0.000522373 2 6 0.003972317 0.000253362 0.002663800 3 6 0.003975284 -0.000249061 0.002658964 4 6 0.000555914 -0.000132011 0.000520272 5 1 -0.000000282 0.000008987 0.000012893 6 1 -0.000000268 -0.000008568 0.000012590 7 6 -0.005078742 -0.000014140 -0.003900399 8 1 -0.000460288 -0.000002359 -0.000355478 9 6 -0.005076338 0.000005768 -0.003896665 10 1 -0.000459853 0.000001431 -0.000354828 11 1 0.000519477 -0.000012453 0.000347062 12 1 0.000519116 0.000013034 0.000347773 13 6 0.002878372 -0.000025039 0.002065578 14 1 0.000211572 0.000036010 -0.000004759 15 1 0.000081748 -0.000024775 0.000250398 16 6 0.002873784 0.000022579 0.002065510 17 1 0.000211312 -0.000036471 -0.000005469 18 1 0.000080503 0.000024061 0.000250523 19 6 -0.001988296 -0.000033887 -0.001361442 20 6 -0.001988010 0.000033092 -0.001363950 21 8 -0.001072533 0.000001545 -0.000840462 22 8 -0.000157605 0.000047455 0.000183476 23 8 -0.000152164 -0.000043864 0.000182241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005078742 RMS 0.001566844 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 = 0.000000101 at pt 68 Maximum DWI gradient std dev = 0.002704323 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 5.04928 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367846 0.736570 -0.631362 2 6 0 1.717632 1.422990 0.293259 3 6 0 1.721780 -1.420592 0.290005 4 6 0 2.369852 -0.730178 -0.633138 5 1 0 2.857091 1.240690 -1.443045 6 1 0 2.860269 -1.230990 -1.446160 7 6 0 -0.620063 0.658381 -1.379078 8 1 0 -0.133607 1.328340 -2.043779 9 6 0 -0.618868 -0.658117 -1.379424 10 1 0 -0.131202 -1.326839 -2.044477 11 1 0 1.673321 -2.492821 0.239574 12 1 0 1.666183 2.495194 0.245340 13 6 0 1.095599 -0.782608 1.515186 14 1 0 0.096984 -1.166098 1.667513 15 1 0 1.669592 -1.126528 2.370320 16 6 0 1.092716 0.780380 1.516684 17 1 0 0.092545 1.159789 1.668918 18 1 0 1.664657 1.124757 2.372999 19 6 0 -1.466557 -1.141689 -0.254626 20 6 0 -1.468779 1.139841 -0.254147 21 8 0 -1.930186 -0.001525 0.399859 22 8 0 -1.743082 -2.243107 0.093480 23 8 0 -1.747586 2.240550 0.094352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322451 0.000000 3 C 2.433036 2.843587 0.000000 4 C 1.466750 2.433051 1.322446 0.000000 5 H 1.073465 2.084791 3.372657 2.185788 0.000000 6 H 2.185788 3.372657 2.084796 1.073465 2.471684 7 C 3.081037 2.974248 3.548548 3.379957 3.526155 8 H 2.932981 2.982917 4.055322 3.534786 3.051695 9 C 3.380119 3.547972 2.974390 3.081328 3.961288 10 H 3.535504 4.055214 2.981969 2.933113 3.985451 11 H 3.416117 3.916430 1.074507 2.086550 4.262818 12 H 2.086552 1.074507 3.916436 3.416123 2.417165 13 C 2.921332 2.597055 1.516639 2.498353 3.993459 14 H 3.749905 3.349395 2.145287 3.263273 4.804829 15 H 3.601220 3.288849 2.101643 3.109376 4.642803 16 C 2.498395 1.516653 2.597064 2.921403 3.476334 17 H 3.263035 2.145372 3.348757 3.749342 4.163361 18 H 3.109880 2.101682 3.289518 3.602075 3.999691 19 C 4.286307 4.125144 3.246522 3.876938 5.077598 20 C 3.876159 3.245464 4.126934 4.286687 4.487404 21 O 4.481214 3.917548 3.919525 4.482002 5.278013 22 O 5.128703 5.045465 3.566570 4.442201 5.971544 23 O 4.441329 3.565908 5.047648 5.129109 4.956447 6 7 8 9 10 6 H 0.000000 7 C 3.960674 0.000000 8 H 3.983795 1.061749 0.000000 9 C 3.526618 1.316498 2.150083 0.000000 10 H 3.052224 2.150079 2.655181 1.061745 0.000000 11 H 2.417180 4.220156 4.804161 3.352823 3.135714 12 H 4.262800 3.352541 3.137014 4.219560 4.804352 13 C 3.476302 3.660151 4.316629 3.366551 3.804265 14 H 4.163522 3.622788 4.477620 3.170854 3.722469 15 H 3.999267 4.741983 5.363038 4.417809 4.772150 16 C 3.993532 3.366591 3.805395 3.658721 4.315115 17 H 4.804148 3.170094 3.723396 3.619845 4.474672 18 H 4.643814 4.417638 4.773168 4.740654 5.361859 19 C 4.488781 2.284994 3.328493 1.489158 2.240764 20 C 5.077637 1.489158 2.240758 2.285006 3.328499 21 O 5.278999 2.305757 3.311738 2.305757 3.311734 22 O 4.958398 3.442126 4.462457 2.438340 2.829941 23 O 5.971357 2.438353 2.829958 3.442135 4.462461 11 12 13 14 15 11 H 0.000000 12 H 4.988023 0.000000 13 C 2.210379 3.561189 0.000000 14 H 2.506799 4.229660 1.080509 0.000000 15 H 2.531175 4.199098 1.085819 1.722963 0.000000 16 C 3.561173 2.210378 1.562991 2.191576 2.167435 17 H 4.228881 2.507234 2.191497 2.325891 2.864662 18 H 4.199815 2.530817 2.167421 2.864145 2.251292 19 C 3.453784 4.826069 3.134616 2.477877 4.089744 20 C 4.828331 3.451732 3.660926 3.385520 4.676925 21 O 4.383777 4.380794 3.318045 2.659435 4.255203 22 O 3.428630 5.839319 3.494626 2.650164 4.251717 23 O 5.841960 3.426582 4.386566 4.181211 5.309835 16 17 18 19 20 16 C 0.000000 17 H 1.080495 0.000000 18 H 1.085812 1.722931 0.000000 19 C 3.658110 3.380476 4.673937 0.000000 20 C 3.134695 2.477157 4.089076 2.281531 0.000000 21 O 3.316114 2.655297 4.252610 1.394014 1.394037 22 O 4.382777 4.175073 5.305789 1.187757 3.411807 23 O 3.496061 2.652053 4.252132 3.411789 1.187748 21 22 23 21 O 0.000000 22 O 2.270147 0.000000 23 O 2.270150 4.483660 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): 1.1307352 0.8065309 0.6433577 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 800.3108681316 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= 0.000260 0.000000 0.000204 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) = -605.636890010 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 6.71D-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= 1.16D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-06 2.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.46D-09 2.01D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-11 1.14D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-13 6.09D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.07D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 472 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 0.000551176 0.000114514 0.000541594 2 6 0.003581486 0.000196534 0.002411890 3 6 0.003584343 -0.000192976 0.002407170 4 6 0.000551962 -0.000111477 0.000539379 5 1 -0.000002387 0.000007137 0.000014186 6 1 -0.000002401 -0.000006731 0.000013861 7 6 -0.004713535 -0.000007129 -0.003578324 8 1 -0.000441602 -0.000002386 -0.000335817 9 6 -0.004711370 -0.000000484 -0.003574947 10 1 -0.000441209 0.000001511 -0.000335233 11 1 0.000458466 -0.000007780 0.000306188 12 1 0.000458130 0.000008263 0.000306890 13 6 0.002780831 -0.000023260 0.001977190 14 1 0.000208204 0.000032120 0.000018023 15 1 0.000102144 -0.000022964 0.000227478 16 6 0.002775714 0.000020540 0.001977045 17 1 0.000207847 -0.000032696 0.000017274 18 1 0.000100811 0.000022392 0.000227631 19 6 -0.001842211 -0.000031957 -0.001267633 20 6 -0.001842093 0.000031474 -0.001270119 21 8 -0.001011113 0.000001661 -0.000812342 22 8 -0.000178916 0.000052620 0.000095281 23 8 -0.000174278 -0.000048925 0.000093335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713535 RMS 0.001449891 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 = 0.000000099 at pt 68 Maximum DWI gradient std dev = 0.002587517 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 5.32982 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369823 0.736893 -0.629522 2 6 0 1.729551 1.423614 0.301426 3 6 0 1.733709 -1.421205 0.298156 4 6 0 2.371832 -0.730490 -0.631306 5 1 0 2.857004 1.240969 -1.442462 6 1 0 2.860181 -1.231253 -1.445592 7 6 0 -0.636045 0.658274 -1.391201 8 1 0 -0.151373 1.328314 -2.057396 9 6 0 -0.634843 -0.658035 -1.391536 10 1 0 -0.148953 -1.326848 -2.058070 11 1 0 1.691280 -2.493853 0.251666 12 1 0 1.684126 2.496246 0.257463 13 6 0 1.105213 -0.782655 1.521948 14 1 0 0.105078 -1.164979 1.668714 15 1 0 1.674508 -1.127604 2.379759 16 6 0 1.102312 0.780417 1.523446 17 1 0 0.100617 1.158643 1.670087 18 1 0 1.669516 1.125815 2.382450 19 6 0 -1.472772 -1.141701 -0.258926 20 6 0 -1.474992 1.139853 -0.258456 21 8 0 -1.932779 -0.001521 0.397796 22 8 0 -1.743601 -2.243043 0.093652 23 8 0 -1.748095 2.240496 0.094519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322195 0.000000 3 C 2.433642 2.844825 0.000000 4 C 1.467386 2.433656 1.322190 0.000000 5 H 1.073456 2.084624 3.373235 2.186325 0.000000 6 H 2.186325 3.373235 2.084628 1.073457 2.472226 7 C 3.101867 3.007786 3.576855 3.399033 3.541688 8 H 2.957200 3.018443 4.081913 3.555133 3.071824 9 C 3.399192 3.576275 3.007911 3.102143 3.975148 10 H 3.555841 4.081794 3.017469 2.957305 4.001054 11 H 3.416817 3.917971 1.074493 2.086202 4.263553 12 H 2.086203 1.074492 3.917976 3.416822 2.416838 13 C 2.921830 2.597518 1.516714 2.498709 3.993940 14 H 3.745407 3.348015 2.143950 3.258381 4.800114 15 H 3.607713 3.291081 2.103041 3.116163 4.649496 16 C 2.498750 1.516728 2.597525 2.921896 3.476732 17 H 3.258125 2.144031 3.347358 3.744817 4.158415 18 H 3.116676 2.103081 3.291765 3.608579 4.006662 19 C 4.293250 4.141221 3.266494 3.884422 5.081814 20 C 3.883642 3.265438 4.143018 4.293630 4.492025 21 O 4.484755 3.931025 3.933010 4.485546 5.279427 22 O 5.130620 5.054733 3.578956 4.444116 5.971897 23 O 4.443231 3.578285 5.056924 5.131021 4.956642 6 7 8 9 10 6 H 0.000000 7 C 3.974527 0.000000 8 H 3.999393 1.061921 0.000000 9 C 3.542132 1.316309 2.150045 0.000000 10 H 3.072321 2.150042 2.655163 1.061917 0.000000 11 H 2.416852 4.248689 4.830745 3.388390 3.175411 12 H 4.263537 3.388130 3.176742 4.248094 4.830933 13 C 3.476701 3.687098 4.341302 3.395838 3.832181 14 H 4.158592 3.638212 4.490676 3.188981 3.738937 15 H 4.006229 4.769503 5.390151 4.447051 4.801983 16 C 3.994008 3.395875 3.833320 3.685643 4.339756 17 H 4.799401 3.188185 3.739842 3.635210 4.487662 18 H 4.650522 4.446869 4.803007 4.768140 5.388933 19 C 4.493403 2.285184 3.328898 1.489584 2.241360 20 C 5.081846 1.489584 2.241354 2.285196 3.328904 21 O 5.280415 2.305939 3.312074 2.305939 3.312070 22 O 4.958609 3.442253 4.462823 2.438724 2.830587 23 O 5.971698 2.438738 2.830606 3.442262 4.462828 11 12 13 14 15 11 H 0.000000 12 H 4.990107 0.000000 13 C 2.210269 3.561637 0.000000 14 H 2.507981 4.229608 1.080732 0.000000 15 H 2.528972 4.199586 1.085784 1.723396 0.000000 16 C 3.561622 2.210269 1.563076 2.190923 2.168231 17 H 4.228812 2.508424 2.190844 2.323626 2.864907 18 H 4.200323 2.528609 2.168216 2.864371 2.253426 19 C 3.478540 4.844308 3.153796 2.491174 4.107095 20 C 4.846578 3.476493 3.677409 3.394533 4.692643 21 O 4.400781 4.397788 3.332159 2.668656 4.267173 22 O 3.447648 5.851239 3.505496 2.657189 4.260746 23 O 5.853892 3.445591 4.395266 4.184447 5.317954 16 17 18 19 20 16 C 0.000000 17 H 1.080718 0.000000 18 H 1.085776 1.723364 0.000000 19 C 3.674567 3.389429 4.689613 0.000000 20 C 3.153865 2.490417 4.106400 2.281555 0.000000 21 O 3.330209 2.664471 4.264537 1.393880 1.393904 22 O 4.391450 4.178247 5.313866 1.187692 3.411761 23 O 3.506919 2.659052 4.261128 3.411742 1.187683 21 22 23 21 O 0.000000 22 O 2.269958 0.000000 23 O 2.269961 4.483541 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): 1.1274917 0.8006150 0.6405402 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 798.9258060144 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= 0.000259 0.000000 0.000203 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) = -605.637876220 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 6.67D-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 3.29D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-06 2.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.48D-09 2.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-11 1.18D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-13 6.05D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 472 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 0.000543865 0.000097255 0.000553575 2 6 0.003225278 0.000151836 0.002182533 3 6 0.003228016 -0.000148961 0.002177873 4 6 0.000544488 -0.000094454 0.000551234 5 1 -0.000004024 0.000005632 0.000015408 6 1 -0.000004070 -0.000005238 0.000015060 7 6 -0.004373697 -0.000001838 -0.003282715 8 1 -0.000422223 -0.000002573 -0.000315834 9 6 -0.004371745 -0.000005075 -0.003279641 10 1 -0.000421868 0.000001747 -0.000315308 11 1 0.000403704 -0.000004639 0.000269730 12 1 0.000403395 0.000005032 0.000270431 13 6 0.002669603 -0.000021453 0.001884047 14 1 0.000202968 0.000028458 0.000037018 15 1 0.000117873 -0.000021063 0.000206613 16 6 0.002663988 0.000018455 0.001883821 17 1 0.000202520 -0.000029145 0.000036226 18 1 0.000116453 0.000020613 0.000206792 19 6 -0.001702443 -0.000029887 -0.001177975 20 6 -0.001702495 0.000029704 -0.001180464 21 8 -0.000934309 0.000001785 -0.000768817 22 8 -0.000194538 0.000054870 0.000016512 23 8 -0.000190739 -0.000051063 0.000013880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004373697 RMS 0.001340797 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 = 0.000000097 at pt 68 Maximum DWI gradient std dev = 0.002486004 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 5.61036 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371924 0.737185 -0.627495 2 6 0 1.741150 1.424145 0.309425 3 6 0 1.745319 -1.421727 0.306137 4 6 0 2.373935 -0.730771 -0.629288 5 1 0 2.856860 1.241209 -1.441797 6 1 0 2.860034 -1.231475 -1.444944 7 6 0 -0.652085 0.658183 -1.403234 8 1 0 -0.169695 1.328298 -2.071273 9 6 0 -0.650877 -0.657969 -1.403558 10 1 0 -0.167260 -1.326866 -2.071924 11 1 0 1.708377 -2.494711 0.263197 12 1 0 1.701208 2.497120 0.269027 13 6 0 1.115168 -0.782708 1.528911 14 1 0 0.113643 -1.163900 1.670762 15 1 0 1.680374 -1.128646 2.388980 16 6 0 1.112244 0.780457 1.530407 17 1 0 0.109154 1.157530 1.672100 18 1 0 1.675318 1.126841 2.391684 19 6 0 -1.478977 -1.141710 -0.263244 20 6 0 -1.481198 1.139861 -0.262784 21 8 0 -1.935346 -0.001516 0.395707 22 8 0 -1.744199 -2.242967 0.093627 23 8 0 -1.748683 2.240431 0.094485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321972 0.000000 3 C 2.434174 2.845877 0.000000 4 C 1.467958 2.434186 1.321968 0.000000 5 H 1.073448 2.084479 3.373726 2.186800 0.000000 6 H 2.186800 3.373727 2.084483 1.073448 2.472689 7 C 3.122923 3.040966 3.604930 3.418331 3.557261 8 H 2.982237 3.054217 4.108770 3.576190 3.092549 9 C 3.418487 3.604345 3.041074 3.123184 3.989055 10 H 3.576889 4.108639 3.053216 2.982314 4.017135 11 H 3.417422 3.919266 1.074478 2.085900 4.264167 12 H 2.085901 1.074477 3.919271 3.417428 2.416560 13 C 2.922259 2.597922 1.516777 2.499003 3.994351 14 H 3.741116 3.346640 2.142671 3.253729 4.795604 15 H 3.613680 3.293172 2.104364 3.122382 4.655661 16 C 2.499042 1.516791 2.597929 2.922320 3.477064 17 H 3.253453 2.142750 3.345961 3.740494 4.153702 18 H 3.122905 2.104407 3.293873 3.614562 4.013066 19 C 4.300275 4.157016 3.286135 3.892016 5.085939 20 C 3.891235 3.285082 4.158823 4.300655 4.496564 21 O 4.488340 3.944182 3.946177 4.489134 5.280722 22 O 5.132620 5.063787 3.591146 4.446163 5.972165 23 O 4.445268 3.590468 5.065989 5.133018 4.956777 6 7 8 9 10 6 H 0.000000 7 C 3.988425 0.000000 8 H 4.015468 1.062087 0.000000 9 C 3.557684 1.316153 2.150031 0.000000 10 H 3.093010 2.150028 2.655165 1.062084 0.000000 11 H 2.416573 4.276624 4.857190 3.423122 3.214757 12 H 4.264152 3.422884 3.216120 4.276029 4.857375 13 C 3.477034 3.714407 4.366754 3.425470 3.860925 14 H 4.153896 3.654556 4.504904 3.208099 3.756749 15 H 4.012623 4.797292 5.417857 4.476562 4.832463 16 C 3.994415 3.425501 3.862071 3.712925 4.365172 17 H 4.794856 3.207259 3.757626 3.651486 4.501815 18 H 4.656707 4.476365 4.833492 4.795893 5.416601 19 C 4.497943 2.285376 3.329283 1.489990 2.241920 20 C 5.085965 1.489989 2.241914 2.285387 3.329289 21 O 5.281710 2.306111 3.312388 2.306110 3.312383 22 O 4.958758 3.442379 4.463158 2.439084 2.831181 23 O 5.971956 2.439098 2.831201 3.442388 4.463164 11 12 13 14 15 11 H 0.000000 12 H 4.991839 0.000000 13 C 2.210178 3.562024 0.000000 14 H 2.509078 4.229455 1.080963 0.000000 15 H 2.527028 4.200096 1.085748 1.723869 0.000000 16 C 3.562011 2.210178 1.563168 2.190303 2.169007 17 H 4.228639 2.509531 2.190226 2.321436 2.865179 18 H 4.200855 2.526660 2.168990 2.864620 2.255494 19 C 3.502424 4.861890 3.173371 2.505456 4.125040 20 C 4.864171 3.500383 3.694259 3.404326 4.708875 21 O 4.417046 4.414040 3.346647 2.678668 4.279835 22 O 3.465892 5.862594 3.516870 2.665205 4.270603 23 O 5.865262 3.463828 4.404383 4.188363 5.326708 16 17 18 19 20 16 C 0.000000 17 H 1.080949 0.000000 18 H 1.085740 1.723836 0.000000 19 C 3.691387 3.399150 4.705799 0.000000 20 C 3.173428 2.504657 4.124313 2.281573 0.000000 21 O 3.344672 2.674425 4.277149 1.393748 1.393773 22 O 4.400533 4.182090 5.322571 1.187630 3.411704 23 O 3.518281 2.667040 4.270947 3.411685 1.187621 21 22 23 21 O 0.000000 22 O 2.269778 0.000000 23 O 2.269780 4.483400 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): 1.1243310 0.7947075 0.6376932 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 797.5486091919 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= 0.000258 -0.000001 0.000203 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) = -605.638787951 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 6.63D-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= 1.17D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-06 2.30D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.50D-09 2.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 1.21D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-13 5.99D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 473 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 0.000533050 0.000082834 0.000558863 2 6 0.002901507 0.000116760 0.001974477 3 6 0.002904114 -0.000114511 0.001969833 4 6 0.000533500 -0.000080251 0.000556389 5 1 -0.000005209 0.000004414 0.000016560 6 1 -0.000005291 -0.000004030 0.000016187 7 6 -0.004057671 0.000002182 -0.003011831 8 1 -0.000402577 -0.000002894 -0.000295933 9 6 -0.004055900 -0.000008450 -0.003009010 10 1 -0.000402254 0.000002116 -0.000295456 11 1 0.000354901 -0.000002596 0.000237458 12 1 0.000354620 0.000002908 0.000238164 13 6 0.002547594 -0.000019626 0.001787744 14 1 0.000196242 0.000025066 0.000052428 15 1 0.000129324 -0.000019139 0.000187617 16 6 0.002541509 0.000016334 0.001787433 17 1 0.000195707 -0.000025859 0.000051590 18 1 0.000127819 0.000018794 0.000187822 19 6 -0.001569010 -0.000027790 -0.001092771 20 6 -0.001569234 0.000027895 -0.001095285 21 8 -0.000844915 0.000001915 -0.000714349 22 8 -0.000205380 0.000055055 -0.000052319 23 8 -0.000202446 -0.000051128 -0.000055610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057671 RMS 0.001239063 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 = 0.000000093 at pt 68 Maximum DWI gradient std dev = 0.002409882 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 5.89091 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374142 0.737449 -0.625287 2 6 0 1.752433 1.424597 0.317263 3 6 0 1.756612 -1.422171 0.313955 4 6 0 2.376154 -0.731024 -0.627090 5 1 0 2.856669 1.241417 -1.441042 6 1 0 2.859839 -1.231664 -1.444208 7 6 0 -0.668188 0.658106 -1.415185 8 1 0 -0.188545 1.328290 -2.085383 9 6 0 -0.666973 -0.657917 -1.415498 10 1 0 -0.186095 -1.326894 -2.086011 11 1 0 1.724637 -2.495422 0.274193 12 1 0 1.717454 2.497845 0.280060 13 6 0 1.125420 -0.782764 1.536054 14 1 0 0.122630 -1.162867 1.673626 15 1 0 1.687128 -1.129645 2.397989 16 6 0 1.122470 0.780499 1.537548 17 1 0 0.118107 1.156455 1.674922 18 1 0 1.681999 1.127828 2.400709 19 6 0 -1.485158 -1.141716 -0.267573 20 6 0 -1.487380 1.139868 -0.267124 21 8 0 -1.937831 -0.001510 0.393629 22 8 0 -1.744871 -2.242883 0.093402 23 8 0 -1.749348 2.240360 0.094249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321777 0.000000 3 C 2.434641 2.846773 0.000000 4 C 1.468476 2.434653 1.321773 0.000000 5 H 1.073439 2.084353 3.374143 2.187221 0.000000 6 H 2.187221 3.374144 2.084357 1.073440 2.473085 7 C 3.144202 3.073807 3.632786 3.437848 3.572890 8 H 3.008046 3.090207 4.135879 3.597927 3.113849 9 C 3.438002 3.632196 3.073899 3.144448 4.003020 10 H 3.598616 4.135736 3.089179 3.008094 4.033686 11 H 3.417949 3.920354 1.074463 2.085638 4.264680 12 H 2.085639 1.074462 3.920359 3.417954 2.416323 13 C 2.922627 2.598276 1.516829 2.499241 3.994700 14 H 3.737045 3.345287 2.141457 3.249331 4.791315 15 H 3.619147 3.295123 2.105610 3.128060 4.661321 16 C 2.499278 1.516843 2.598282 2.922684 3.477339 17 H 3.249034 2.141532 3.344584 3.736391 4.149237 18 H 3.128596 2.105655 3.295846 3.620049 4.018931 19 C 4.307368 4.172528 3.305435 3.899699 5.089972 20 C 3.898920 3.304386 4.174348 4.307750 4.501018 21 O 4.491922 3.956976 3.958982 4.492720 5.281867 22 O 5.134702 5.072638 3.603137 4.448334 5.972356 23 O 4.447431 3.602454 5.074856 5.135097 4.956854 6 7 8 9 10 6 H 0.000000 7 C 4.002381 0.000000 8 H 4.032012 1.062247 0.000000 9 C 3.573292 1.316023 2.150036 0.000000 10 H 3.114273 2.150034 2.655185 1.062243 0.000000 11 H 2.416334 4.303993 4.883507 3.457063 3.253755 12 H 4.264667 3.456846 3.255152 4.303399 4.883689 13 C 3.477310 3.742051 4.392933 3.455418 3.890437 14 H 4.149450 3.671797 4.520270 3.228178 3.775855 15 H 4.018474 4.825336 5.446119 4.506329 4.863550 16 C 3.994761 3.455441 3.891589 3.740538 4.391312 17 H 4.790530 3.227286 3.776699 3.668650 4.517098 18 H 4.662392 4.506114 4.864580 4.823897 5.444822 19 C 4.502395 2.285566 3.329650 1.490376 2.242447 20 C 5.089991 1.490374 2.242441 2.285577 3.329655 21 O 5.282856 2.306273 3.312683 2.306272 3.312678 22 O 4.958847 3.442502 4.463467 2.439419 2.831724 23 O 5.972136 2.439432 2.831744 3.442511 4.463473 11 12 13 14 15 11 H 0.000000 12 H 4.993276 0.000000 13 C 2.210102 3.562362 0.000000 14 H 2.510088 4.229220 1.081199 0.000000 15 H 2.525324 4.200622 1.085714 1.724372 0.000000 16 C 3.562348 2.210104 1.563266 2.189718 2.169757 17 H 4.228379 2.510553 2.189642 2.319327 2.865468 18 H 4.201408 2.524947 2.169739 2.864884 2.257480 19 C 3.525453 4.878835 3.193279 2.520651 4.143521 20 C 4.881128 3.523418 3.711426 3.414854 4.725570 21 O 4.432555 4.429535 3.361399 2.689358 4.293073 22 O 3.483382 5.873418 3.528706 2.674155 4.281243 23 O 5.876103 3.481313 4.413884 4.192933 5.336058 16 17 18 19 20 16 C 0.000000 17 H 1.081185 0.000000 18 H 1.085705 1.724338 0.000000 19 C 3.708517 3.409595 4.722440 0.000000 20 C 3.193322 2.519802 4.142757 2.281585 0.000000 21 O 3.359395 2.685047 4.290331 1.393619 1.393644 22 O 4.409994 4.186573 5.331866 1.187570 3.411640 23 O 3.530106 2.675961 4.281545 3.411620 1.187561 21 22 23 21 O 0.000000 22 O 2.269609 0.000000 23 O 2.269611 4.483246 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): 1.1212515 0.7888203 0.6348216 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 796.1809032579 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= 0.000256 -0.000001 0.000203 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) = -605.639630445 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 6.60D-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= 1.18D-02 3.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-06 2.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.53D-09 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-11 1.24D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-13 5.93D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 474 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 0.000518765 0.000070721 0.000558147 2 6 0.002607854 0.000089280 0.001786304 3 6 0.002610314 -0.000087605 0.001781637 4 6 0.000519029 -0.000068339 0.000555533 5 1 -0.000006012 0.000003433 0.000017618 6 1 -0.000006133 -0.000003057 0.000017221 7 6 -0.003763875 0.000005264 -0.002763830 8 1 -0.000382988 -0.000003328 -0.000276398 9 6 -0.003762254 -0.000010938 -0.002761216 10 1 -0.000382692 0.000002594 -0.000275961 11 1 0.000311647 -0.000001318 0.000209060 12 1 0.000311396 0.000001556 0.000209777 13 6 0.002417590 -0.000017814 0.001689727 14 1 0.000188368 0.000021968 0.000064519 15 1 0.000136942 -0.000017244 0.000170319 16 6 0.002411055 0.000014216 0.001689324 17 1 0.000187748 -0.000022862 0.000063630 18 1 0.000135351 0.000016988 0.000170551 19 6 -0.001441862 -0.000025731 -0.001012157 20 6 -0.001442265 0.000026112 -0.001014717 21 8 -0.000745904 0.000002051 -0.000652784 22 8 -0.000212065 0.000053823 -0.000111192 23 8 -0.000210007 -0.000049770 -0.000115113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763875 RMS 0.001144215 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 = 0.000000089 at pt 68 Maximum DWI gradient std dev = 0.002368004 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 6.17146 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376467 0.737688 -0.622905 2 6 0 1.763404 1.424982 0.324946 3 6 0 1.767593 -1.422550 0.321618 4 6 0 2.378480 -0.731253 -0.624721 5 1 0 2.856441 1.241597 -1.440190 6 1 0 2.859604 -1.231824 -1.443379 7 6 0 -0.684360 0.658041 -1.427065 8 1 0 -0.207903 1.328292 -2.099706 9 6 0 -0.683138 -0.657875 -1.427366 10 1 0 -0.205439 -1.326931 -2.100310 11 1 0 1.740095 -2.496012 0.284689 12 1 0 1.732898 2.498447 0.290595 13 6 0 1.135926 -0.782823 1.543357 14 1 0 0.131988 -1.161879 1.677265 15 1 0 1.694702 -1.130597 2.406795 16 6 0 1.132947 0.780541 1.544849 17 1 0 0.127424 1.155418 1.678513 18 1 0 1.689489 1.128771 2.409534 19 6 0 -1.491301 -1.141719 -0.271909 20 6 0 -1.493525 1.139872 -0.271472 21 8 0 -1.940181 -0.001503 0.391596 22 8 0 -1.745613 -2.242795 0.092977 23 8 0 -1.750085 2.240286 0.093810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321606 0.000000 3 C 2.435053 2.847537 0.000000 4 C 1.468944 2.435064 1.321602 0.000000 5 H 1.073430 2.084242 3.374498 2.187596 0.000000 6 H 2.187596 3.374499 2.084245 1.073430 2.473424 7 C 3.165704 3.106330 3.660440 3.457583 3.588590 8 H 3.034588 3.126394 4.163235 3.620316 3.135711 9 C 3.457736 3.659844 3.106406 3.165932 4.017060 10 H 3.620997 4.163080 3.125338 3.034606 4.050704 11 H 3.418408 3.921270 1.074448 2.085409 4.265108 12 H 2.085410 1.074448 3.921274 3.418412 2.416120 13 C 2.922942 2.598588 1.516872 2.499432 3.994997 14 H 3.733206 3.343970 2.140311 3.245196 4.787260 15 H 3.624138 3.296938 2.106778 3.133228 4.666501 16 C 2.499467 1.516886 2.598592 2.922996 3.477565 17 H 3.244876 2.140383 3.343238 3.732515 4.145029 18 H 3.133780 2.106825 3.297686 3.625066 4.024286 19 C 4.314510 4.187755 3.324384 3.907449 5.093911 20 C 3.906673 3.323339 4.189589 4.314895 4.505380 21 O 4.495449 3.969362 3.971380 4.496250 5.282832 22 O 5.136859 5.081299 3.614927 4.450617 5.972478 23 O 4.449710 3.614242 5.083535 5.137254 4.956876 6 7 8 9 10 6 H 0.000000 7 C 4.016408 0.000000 8 H 4.049019 1.062400 0.000000 9 C 3.588968 1.315916 2.150057 0.000000 10 H 3.136095 2.150055 2.655224 1.062396 0.000000 11 H 2.416131 4.330835 4.909718 3.490263 3.292426 12 H 4.265097 3.490069 3.293860 4.330241 4.909897 13 C 3.477536 3.770005 4.419796 3.485657 3.920666 14 H 4.145262 3.689904 4.536738 3.249182 3.796205 15 H 4.023815 4.853621 5.474906 4.536340 4.895210 16 C 3.995055 3.485668 3.921822 3.768457 4.418133 17 H 4.786433 3.248229 3.797008 3.686669 4.533471 18 H 4.667603 4.536103 4.896239 4.852140 5.473565 19 C 4.506754 2.285754 3.330000 1.490742 2.242943 20 C 5.093922 1.490740 2.242937 2.285763 3.330005 21 O 5.283820 2.306427 3.312962 2.306426 3.312957 22 O 4.958879 3.442620 4.463751 2.439727 2.832217 23 O 5.972246 2.439740 2.832238 3.442628 4.463758 11 12 13 14 15 11 H 0.000000 12 H 4.994467 0.000000 13 C 2.210041 3.562656 0.000000 14 H 2.511013 4.228919 1.081437 0.000000 15 H 2.523837 4.201157 1.085681 1.724896 0.000000 16 C 3.562644 2.210044 1.563368 2.189167 2.170477 17 H 4.228049 2.511491 2.189092 2.317303 2.865767 18 H 4.201973 2.523450 2.170458 2.865154 2.259376 19 C 3.547652 4.895168 3.213459 2.536682 4.162475 20 C 4.897475 3.545623 3.728857 3.426066 4.742672 21 O 4.447295 4.444261 3.376307 2.700612 4.306769 22 O 3.500148 5.883746 3.540959 2.683978 4.292611 23 O 5.886452 3.498077 4.423736 4.198126 5.345962 16 17 18 19 20 16 C 0.000000 17 H 1.081423 0.000000 18 H 1.085672 1.724862 0.000000 19 C 3.725905 3.420710 4.739481 0.000000 20 C 3.213486 2.535775 4.161669 2.281592 0.000000 21 O 3.374270 2.696222 4.303963 1.393494 1.393519 22 O 4.419797 4.191664 5.341706 1.187513 3.411570 23 O 3.542350 2.685752 4.292868 3.411550 1.187504 21 22 23 21 O 0.000000 22 O 2.269454 0.000000 23 O 2.269456 4.483084 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): 1.1182518 0.7829645 0.6319307 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 794.8243379287 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= 0.000252 -0.000001 0.000203 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) = -605.640408554 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 6.57D-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= 1.18D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-06 2.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.56D-09 2.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D-11 1.27D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.55D-13 5.88D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 474 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 0.000501095 0.000060508 0.000552183 2 6 0.002341935 0.000067778 0.001616497 3 6 0.002344230 -0.000066630 0.001611774 4 6 0.000501160 -0.000058310 0.000549425 5 1 -0.000006526 0.000002643 0.000018552 6 1 -0.000006688 -0.000002274 0.000018131 7 6 -0.003490772 0.000007656 -0.002536856 8 1 -0.000363699 -0.000003859 -0.000257416 9 6 -0.003489268 -0.000012785 -0.002534406 10 1 -0.000363424 0.000003164 -0.000257012 11 1 0.000273468 -0.000000558 0.000184183 12 1 0.000273250 0.000000729 0.000184914 13 6 0.002282177 -0.000016061 0.001591293 14 1 0.000179647 0.000019177 0.000073605 15 1 0.000141200 -0.000015418 0.000154561 16 6 0.002275206 0.000012147 0.001590791 17 1 0.000178944 -0.000020167 0.000072660 18 1 0.000139523 0.000015239 0.000154821 19 6 -0.001320922 -0.000023748 -0.000936158 20 6 -0.001321513 0.000024393 -0.000938783 21 8 -0.000640261 0.000002190 -0.000587355 22 8 -0.000214971 0.000051641 -0.000160439 23 8 -0.000213792 -0.000047456 -0.000164963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490772 RMS 0.001055813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 68 Maximum DWI gradient std dev = 0.002367775 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 6.45201 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378888 0.737906 -0.620358 2 6 0 1.774070 1.425310 0.332486 3 6 0 1.778270 -1.422875 0.329135 4 6 0 2.380900 -0.731461 -0.622187 5 1 0 2.856181 1.241754 -1.439236 6 1 0 2.859334 -1.231959 -1.442452 7 6 0 -0.700607 0.657985 -1.438882 8 1 0 -0.227756 1.328301 -2.114227 9 6 0 -0.699378 -0.657843 -1.439172 10 1 0 -0.225276 -1.326977 -2.114807 11 1 0 1.754791 -2.496501 0.294719 12 1 0 1.747580 2.498946 0.300669 13 6 0 1.146645 -0.782885 1.550802 14 1 0 0.141668 -1.160940 1.681633 15 1 0 1.703023 -1.131500 2.415410 16 6 0 1.143632 0.780583 1.552291 17 1 0 0.137054 1.154420 1.682826 18 1 0 1.697714 1.129668 2.418170 19 6 0 -1.497390 -1.141718 -0.276249 20 6 0 -1.499617 1.139875 -0.275824 21 8 0 -1.942336 -0.001494 0.389637 22 8 0 -1.746420 -2.242705 0.092354 23 8 0 -1.750889 2.240211 0.093169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321454 0.000000 3 C 2.435417 2.848190 0.000000 4 C 1.469369 2.435427 1.321450 0.000000 5 H 1.073421 2.084144 3.374800 2.187930 0.000000 6 H 2.187930 3.374801 2.084147 1.073421 2.473717 7 C 3.187423 3.138560 3.687912 3.477534 3.604377 8 H 3.061830 3.162771 4.190838 3.643335 3.158127 9 C 3.477685 3.687308 3.138618 3.187632 4.031187 10 H 3.644008 4.190669 3.161684 3.061815 4.068188 11 H 3.418809 3.922040 1.074434 2.085209 4.265467 12 H 2.085210 1.074433 3.922044 3.418813 2.415947 13 C 2.923211 2.598862 1.516908 2.499582 3.995247 14 H 3.729603 3.342697 2.139235 3.241327 4.783445 15 H 3.628685 3.298620 2.107867 3.137920 4.671231 16 C 2.499617 1.516921 2.598865 2.923262 3.477749 17 H 3.240981 2.139303 3.341933 3.728870 4.141080 18 H 3.138491 2.107917 3.299399 3.629644 4.029167 19 C 4.321681 4.202694 3.342975 3.915242 5.097750 20 C 3.914471 3.341936 4.204545 4.322069 4.509643 21 O 4.498865 3.981295 3.983327 4.499668 5.283579 22 O 5.139082 5.089778 3.626516 4.452999 5.972533 23 O 4.452090 3.625833 5.092037 5.139480 4.956841 6 7 8 9 10 6 H 0.000000 7 C 4.030519 0.000000 8 H 4.066490 1.062546 0.000000 9 C 3.604727 1.315828 2.150092 0.000000 10 H 3.158466 2.150090 2.655280 1.062543 0.000000 11 H 2.415956 4.357193 4.935851 3.522781 3.330806 12 H 4.265457 3.522612 3.332279 4.356600 4.936028 13 C 3.477721 3.798244 4.447305 3.516160 3.951569 14 H 4.141335 3.708845 4.554267 3.271069 3.817745 15 H 4.028678 4.882137 5.504192 4.566583 4.927414 16 C 3.995303 3.516157 3.952727 3.796657 4.445596 17 H 4.782570 3.270044 3.818498 3.705507 4.550894 18 H 4.672371 4.566320 4.928439 4.880608 5.502806 19 C 4.511010 2.285937 3.330335 1.491090 2.243411 20 C 5.097752 1.491086 2.243404 2.285946 3.330340 21 O 5.284565 2.306574 3.313227 2.306573 3.313222 22 O 4.958851 3.442732 4.464014 2.440011 2.832666 23 O 5.972291 2.440023 2.832686 3.442740 4.464021 11 12 13 14 15 11 H 0.000000 12 H 4.995455 0.000000 13 C 2.209992 3.562915 0.000000 14 H 2.511855 4.228567 1.081676 0.000000 15 H 2.522545 4.201695 1.085649 1.725434 0.000000 16 C 3.562903 2.209996 1.563471 2.188646 2.171164 17 H 4.227663 2.512349 2.188574 2.315365 2.866072 18 H 4.202547 2.522145 2.171143 2.865424 2.261176 19 C 3.569050 4.910916 3.233852 2.553464 4.181838 20 C 4.913239 3.567030 3.746501 3.437907 4.760124 21 O 4.461257 4.458205 3.391266 2.712313 4.320800 22 O 3.516225 5.893613 3.553586 2.694605 4.304651 23 O 5.896342 3.514155 4.433904 4.203905 5.356374 16 17 18 19 20 16 C 0.000000 17 H 1.081661 0.000000 18 H 1.085640 1.725399 0.000000 19 C 3.743500 3.432438 4.756866 0.000000 20 C 3.233861 2.552492 4.180984 2.281594 0.000000 21 O 3.389190 2.707830 4.317921 1.393374 1.393400 22 O 4.429907 4.197325 5.352044 1.187458 3.411497 23 O 3.554968 2.696346 4.304857 3.411477 1.187448 21 22 23 21 O 0.000000 22 O 2.269314 0.000000 23 O 2.269315 4.482918 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): 1.1153301 0.7771510 0.6290264 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 793.4805825885 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= 0.000247 -0.000001 0.000204 Rot= 1.000000 0.000000 -0.000063 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) = -605.641126773 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 6.55D-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 3.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.39D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.59D-09 2.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.88D-11 1.29D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-13 6.09D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 474 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 0.000480194 0.000051871 0.000541743 2 6 0.002101368 0.000050967 0.001463498 3 6 0.002103474 -0.000050302 0.001458691 4 6 0.000480047 -0.000049845 0.000538834 5 1 -0.000006848 0.000002007 0.000019335 6 1 -0.000007055 -0.000001642 0.000018890 7 6 -0.003236893 0.000009541 -0.002329101 8 1 -0.000344885 -0.000004472 -0.000239104 9 6 -0.003235473 -0.000014170 -0.002326776 10 1 -0.000344626 0.000003814 -0.000238727 11 1 0.000239867 -0.000000137 0.000162455 12 1 0.000239686 0.000000247 0.000163205 13 6 0.002143691 -0.000014406 0.001493578 14 1 0.000170340 0.000016689 0.000080027 15 1 0.000142580 -0.000013690 0.000140205 16 6 0.002136287 0.000010169 0.001492967 17 1 0.000169555 -0.000017771 0.000079021 18 1 0.000140814 0.000013577 0.000140494 19 6 -0.001206099 -0.000021859 -0.000864724 20 6 -0.001206886 0.000022756 -0.000867431 21 8 -0.000530843 0.000002333 -0.000520731 22 8 -0.000214299 0.000048836 -0.000200626 23 8 -0.000213994 -0.000044512 -0.000205724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236893 RMS 0.000973450 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 = 0.000000080 at pt 68 Maximum DWI gradient std dev = 0.002415358 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 6.73256 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381390 0.738105 -0.617654 2 6 0 1.784437 1.425590 0.339892 3 6 0 1.788647 -1.423153 0.336516 4 6 0 2.383401 -0.731649 -0.619498 5 1 0 2.855892 1.241892 -1.438176 6 1 0 2.859032 -1.232075 -1.441423 7 6 0 -0.716939 0.657937 -1.450649 8 1 0 -0.248094 1.328318 -2.128936 9 6 0 -0.715702 -0.657818 -1.450927 10 1 0 -0.245599 -1.327031 -2.129492 11 1 0 1.768764 -2.496907 0.304324 12 1 0 1.761542 2.499359 0.310323 13 6 0 1.157535 -0.782948 1.558372 14 1 0 0.151621 -1.160049 1.686681 15 1 0 1.712015 -1.132351 2.423843 16 6 0 1.154482 0.780623 1.559856 17 1 0 0.146950 1.153460 1.687810 18 1 0 1.706596 1.130518 2.426628 19 6 0 -1.503408 -1.141715 -0.280588 20 6 0 -1.505640 1.139877 -0.280178 21 8 0 -1.944242 -0.001485 0.387778 22 8 0 -1.747282 -2.242614 0.091536 23 8 0 -1.751752 2.240138 0.092330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321319 0.000000 3 C 2.435738 2.848748 0.000000 4 C 1.469757 2.435748 1.321315 0.000000 5 H 1.073411 2.084056 3.375057 2.188229 0.000000 6 H 2.188229 3.375059 2.084059 1.073411 2.473971 7 C 3.209354 3.170522 3.715220 3.497694 3.620260 8 H 3.089743 3.199337 4.218693 3.666965 3.181092 9 C 3.497846 3.714609 3.170561 3.209543 4.045410 10 H 3.667631 4.218510 3.198217 3.089693 4.086139 11 H 3.419160 3.922690 1.074420 2.085033 4.265768 12 H 2.085034 1.074419 3.922693 3.419164 2.415797 13 C 2.923442 2.599103 1.516936 2.499699 3.995459 14 H 3.726234 3.341475 2.138229 3.237720 4.779868 15 H 3.632819 3.300176 2.108879 3.142173 4.675541 16 C 2.499732 1.516950 2.599106 2.923490 3.477897 17 H 3.237345 2.138294 3.340674 3.725456 4.137388 18 H 3.142768 2.108932 3.300991 3.633816 4.033609 19 C 4.328856 4.217342 3.361199 3.923047 5.101480 20 C 3.922284 3.360167 4.219214 4.329248 4.513793 21 O 4.502109 3.992729 3.994775 4.502914 5.284069 22 O 5.141359 5.098082 3.637902 4.455461 5.972522 23 O 4.454554 3.637225 5.100368 5.141761 4.956746 6 7 8 9 10 6 H 0.000000 7 C 4.044724 0.000000 8 H 4.084424 1.062685 0.000000 9 C 3.620578 1.315755 2.150137 0.000000 10 H 3.181382 2.150136 2.655351 1.062682 0.000000 11 H 2.415806 4.383114 4.961937 3.554677 3.368936 12 H 4.265758 3.554536 3.370454 4.382523 4.962113 13 C 3.477869 3.826749 4.475431 3.546908 3.983108 14 H 4.137668 3.728580 4.572819 3.293792 3.840422 15 H 4.033098 4.910870 5.533961 4.597047 4.960143 16 C 3.995512 3.546888 3.984266 3.825116 4.473670 17 H 4.778940 3.292684 3.841117 3.725126 4.569324 18 H 4.676727 4.596753 4.961160 4.909288 5.532526 19 C 4.515151 2.286115 3.330656 1.491419 2.243852 20 C 5.101471 1.491415 2.243845 2.286124 3.330660 21 O 5.285051 2.306713 3.313480 2.306712 3.313473 22 O 4.958758 3.442838 4.464260 2.440272 2.833074 23 O 5.972268 2.440284 2.833095 3.442846 4.464267 11 12 13 14 15 11 H 0.000000 12 H 4.996274 0.000000 13 C 2.209953 3.563143 0.000000 14 H 2.512618 4.228176 1.081911 0.000000 15 H 2.521427 4.202230 1.085620 1.725979 0.000000 16 C 3.563131 2.209957 1.563574 2.188155 2.171816 17 H 4.227232 2.513130 2.188084 2.313514 2.866375 18 H 4.203124 2.521010 2.171794 2.865688 2.262878 19 C 3.589677 4.926103 3.254398 2.570915 4.201545 20 C 4.928445 3.587668 3.764309 3.450320 4.777871 21 O 4.474429 4.471359 3.406170 2.724346 4.335047 22 O 3.531647 5.903052 3.566539 2.705969 4.317300 23 O 5.905808 3.529583 4.444354 4.210232 5.367245 16 17 18 19 20 16 C 0.000000 17 H 1.081897 0.000000 18 H 1.085611 1.725942 0.000000 19 C 3.761249 3.444720 4.774536 0.000000 20 C 3.254387 2.569866 4.200636 2.281593 0.000000 21 O 3.404049 2.719754 4.332085 1.393259 1.393286 22 O 4.440288 4.203513 5.362831 1.187404 3.411423 23 O 3.567915 2.707673 4.317450 3.411403 1.187395 21 22 23 21 O 0.000000 22 O 2.269187 0.000000 23 O 2.269188 4.482754 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): 1.1124844 0.7713903 0.6261148 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 792.1513303110 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= 0.000241 -0.000001 0.000205 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) = -605.641789273 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 6.53D-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 3.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-06 2.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.62D-09 2.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D-11 1.33D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.73D-13 6.45D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 474 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 0.000456283 0.000044556 0.000527579 2 6 0.001883814 0.000037826 0.001325762 3 6 0.001885708 -0.000037605 0.001320844 4 6 0.000455907 -0.000042688 0.000524513 5 1 -0.000007068 0.000001492 0.000019947 6 1 -0.000007325 -0.000001131 0.000019478 7 6 -0.003000860 0.000011054 -0.002138853 8 1 -0.000326673 -0.000005158 -0.000221522 9 6 -0.002999493 -0.000015226 -0.002136617 10 1 -0.000326422 0.000004534 -0.000221166 11 1 0.000210346 0.000000069 0.000143515 12 1 0.000210206 -0.000000014 0.000144287 13 6 0.002004183 -0.000012881 0.001397555 14 1 0.000160667 0.000014493 0.000084139 15 1 0.000141554 -0.000012079 0.000127124 16 6 0.001996343 0.000008316 0.001396824 17 1 0.000159799 -0.000015664 0.000083066 18 1 0.000139695 0.000012023 0.000127446 19 6 -0.001097293 -0.000020075 -0.000797756 20 6 -0.001098286 0.000021211 -0.000800558 21 8 -0.000420274 0.000002478 -0.000455074 22 8 -0.000210125 0.000045637 -0.000232444 23 8 -0.000210686 -0.000041168 -0.000238090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000860 RMS 0.000896752 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.002516323 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 7.01311 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383956 0.738287 -0.614802 2 6 0 1.794512 1.425829 0.347178 3 6 0 1.798733 -1.423392 0.343774 4 6 0 2.385964 -0.731820 -0.616664 5 1 0 2.855573 1.242015 -1.437009 6 1 0 2.858695 -1.232173 -1.440291 7 6 0 -0.733362 0.657896 -1.462378 8 1 0 -0.268916 1.328342 -2.143827 9 6 0 -0.732118 -0.657799 -1.462643 10 1 0 -0.266406 -1.327092 -2.144357 11 1 0 1.782059 -2.497245 0.313543 12 1 0 1.774828 2.499701 0.319596 13 6 0 1.168557 -0.783012 1.566050 14 1 0 0.161801 -1.159206 1.692357 15 1 0 1.721602 -1.133152 2.432108 16 6 0 1.165458 0.780660 1.567529 17 1 0 0.157062 1.152535 1.693411 18 1 0 1.716057 1.131319 2.434922 19 6 0 -1.509340 -1.141710 -0.284925 20 6 0 -1.511577 1.139879 -0.284531 21 8 0 -1.945842 -0.001474 0.386043 22 8 0 -1.748191 -2.242524 0.090528 23 8 0 -1.752666 2.240067 0.091298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321198 0.000000 3 C 2.436024 2.849226 0.000000 4 C 1.470110 2.436033 1.321194 0.000000 5 H 1.073401 2.083978 3.375277 2.188498 0.000000 6 H 2.188498 3.375279 2.083980 1.073401 2.474192 7 C 3.231489 3.202243 3.742385 3.518058 3.636247 8 H 3.118303 3.236101 4.246807 3.691190 3.204602 9 C 3.518211 3.741767 3.202262 3.231655 4.059739 10 H 3.691849 4.246611 3.234944 3.118214 4.104559 11 H 3.419469 3.923238 1.074407 2.084876 4.266020 12 H 2.084877 1.074407 3.923241 3.419473 2.415666 13 C 2.923638 2.599317 1.516960 2.499788 3.995638 14 H 3.723094 3.340307 2.137291 3.234367 4.776525 15 H 3.636572 3.301610 2.109818 3.146022 4.679463 16 C 2.499820 1.516973 2.599319 2.923684 3.478015 17 H 3.233961 2.137353 3.339462 3.722264 4.133945 18 H 3.146646 2.109873 3.302467 3.637615 4.037648 19 C 4.336007 4.231695 3.379046 3.930833 5.105086 20 C 3.930081 3.378025 4.233590 4.336404 4.517814 21 O 4.505118 4.003618 4.005681 4.505926 5.284257 22 O 5.143672 5.106215 3.649079 4.457980 5.972439 23 O 4.457079 3.648414 5.108533 5.144082 4.956581 6 7 8 9 10 6 H 0.000000 7 C 4.059030 0.000000 8 H 4.102823 1.062818 0.000000 9 C 3.636529 1.315695 2.150192 0.000000 10 H 3.204836 2.150191 2.655435 1.062815 0.000000 11 H 2.415675 4.408645 4.988014 3.586013 3.406866 12 H 4.266011 3.585902 3.408434 4.408056 4.988190 13 C 3.477988 3.855501 4.504147 3.577880 4.015254 14 H 4.134252 3.749070 4.592354 3.317307 3.864184 15 H 4.037111 4.939810 5.564198 4.627720 4.993378 16 C 3.995689 3.577839 4.016410 3.853817 4.502327 17 H 4.775537 3.316101 3.864811 3.745481 4.588719 18 H 4.680705 4.627390 4.994385 4.938170 5.562710 19 C 4.519158 2.286289 3.330965 1.491732 2.244268 20 C 5.105066 1.491727 2.244261 2.286296 3.330969 21 O 5.285234 2.306846 3.313720 2.306844 3.313713 22 O 4.958590 3.442939 4.464492 2.440512 2.833446 23 O 5.972174 2.440523 2.833468 3.442946 4.464498 11 12 13 14 15 11 H 0.000000 12 H 4.996955 0.000000 13 C 2.209921 3.563344 0.000000 14 H 2.513307 4.227757 1.082142 0.000000 15 H 2.520461 4.202756 1.085594 1.726525 0.000000 16 C 3.563333 2.209926 1.563676 2.187690 2.172433 17 H 4.226766 2.513841 2.187622 2.311746 2.866675 18 H 4.203699 2.520026 2.172409 2.865941 2.264480 19 C 3.609564 4.940757 3.275043 2.588950 4.221532 20 C 4.943117 3.607568 3.782233 3.463246 4.795858 21 O 4.486801 4.483713 3.420921 2.736596 4.349394 22 O 3.546447 5.912092 3.579771 2.717996 4.330493 23 O 5.914880 3.544396 4.455047 4.217064 5.378526 16 17 18 19 20 16 C 0.000000 17 H 1.082128 0.000000 18 H 1.085584 1.726486 0.000000 19 C 3.779105 3.457494 4.792433 0.000000 20 C 3.275009 2.587812 4.220560 2.281590 0.000000 21 O 3.418747 2.731877 4.346336 1.393151 1.393177 22 O 4.450902 4.210184 5.374013 1.187353 3.411350 23 O 3.581142 2.719660 4.330581 3.411329 1.187344 21 22 23 21 O 0.000000 22 O 2.269075 0.000000 23 O 2.269075 4.482594 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): 1.1097129 0.7656927 0.6232027 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 790.8383110793 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= 0.000233 -0.000001 0.000206 Rot= 1.000000 0.000000 -0.000071 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) = -605.642399925 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 6.52D-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= 1.20D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-06 2.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.65D-09 2.32D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.09D-11 1.36D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-13 6.81D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 473 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 0.000429644 0.000038352 0.000510400 2 6 0.001687034 0.000027557 0.001201792 3 6 0.001688686 -0.000027746 0.001196738 4 6 0.000429018 -0.000036633 0.000507167 5 1 -0.000007264 0.000001074 0.000020378 6 1 -0.000007574 -0.000000715 0.000019885 7 6 -0.002781394 0.000012299 -0.001964522 8 1 -0.000309145 -0.000005912 -0.000204695 9 6 -0.002780046 -0.000016051 -0.001962343 10 1 -0.000308897 0.000005316 -0.000204355 11 1 0.000184428 0.000000146 0.000127016 12 1 0.000184334 -0.000000141 0.000127815 13 6 0.001865413 -0.000011507 0.001304035 14 1 0.000150813 0.000012567 0.000086291 15 1 0.000138570 -0.000010596 0.000115207 16 6 0.001857118 0.000006609 0.001303169 17 1 0.000149858 -0.000013825 0.000085142 18 1 0.000136610 0.000010592 0.000115564 19 6 -0.000994390 -0.000018398 -0.000735123 20 6 -0.000995601 0.000019764 -0.000738035 21 8 -0.000310883 0.000002625 -0.000392098 22 8 -0.000202458 0.000042219 -0.000256628 23 8 -0.000203874 -0.000037597 -0.000262800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781394 RMS 0.000825375 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 = 0.000000072 at pt 68 Maximum DWI gradient std dev = 0.002676332 at pt 71 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 7.29366 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386564 0.738454 -0.611811 2 6 0 1.804300 1.426032 0.354356 3 6 0 1.808530 -1.423599 0.350920 4 6 0 2.388567 -0.731976 -0.613694 5 1 0 2.855217 1.242125 -1.435732 6 1 0 2.858316 -1.232258 -1.439056 7 6 0 -0.749888 0.657860 -1.474080 8 1 0 -0.290224 1.328371 -2.158897 9 6 0 -0.748635 -0.657786 -1.474332 10 1 0 -0.287697 -1.327159 -2.159399 11 1 0 1.794716 -2.497527 0.322414 12 1 0 1.787479 2.499984 0.328527 13 6 0 1.179672 -0.783077 1.573823 14 1 0 0.172164 -1.158408 1.698610 15 1 0 1.731709 -1.133902 2.440218 16 6 0 1.176521 0.780693 1.575296 17 1 0 0.167345 1.151643 1.699578 18 1 0 1.726019 1.132074 2.443064 19 6 0 -1.515167 -1.141703 -0.289257 20 6 0 -1.517412 1.139881 -0.288882 21 8 0 -1.947084 -0.001462 0.384450 22 8 0 -1.749133 -2.242437 0.089338 23 8 0 -1.753616 2.240002 0.090077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321088 0.000000 3 C 2.436277 2.849636 0.000000 4 C 1.470432 2.436286 1.321084 0.000000 5 H 1.073391 2.083906 3.375465 2.188741 0.000000 6 H 2.188741 3.375467 2.083908 1.073391 2.474387 7 C 3.253818 3.233750 3.769429 3.538617 3.652344 8 H 3.147487 3.273073 4.275194 3.715994 3.228654 9 C 3.538772 3.768803 3.233745 3.253958 4.074175 10 H 3.716646 4.274983 3.271875 3.147354 4.123448 11 H 3.419741 3.923701 1.074395 2.084737 4.266233 12 H 2.084737 1.074394 3.923703 3.419745 2.415551 13 C 2.923806 2.599505 1.516978 2.499854 3.995788 14 H 3.720174 3.339194 2.136419 3.231259 4.773409 15 H 3.639976 3.302930 2.110685 3.149505 4.683029 16 C 2.499885 1.516992 2.599507 2.923850 3.478108 17 H 3.230817 2.136477 3.338299 3.719285 4.130741 18 H 3.150162 2.110744 3.303837 3.641074 4.041319 19 C 4.343102 4.245746 3.396506 3.938563 5.108552 20 C 3.937824 3.395498 4.247666 4.343504 4.521682 21 O 4.507828 4.013916 4.015997 4.508637 5.284095 22 O 5.145999 5.114175 3.660039 4.460527 5.972273 23 O 4.459639 3.659392 5.116531 5.146419 4.956328 6 7 8 9 10 6 H 0.000000 7 C 4.073439 0.000000 8 H 4.121686 1.062944 0.000000 9 C 3.652583 1.315647 2.150254 0.000000 10 H 3.228823 2.150253 2.655532 1.062941 0.000000 11 H 2.415559 4.433832 5.014118 3.616846 3.444648 12 H 4.266225 3.616772 3.446274 4.433248 5.014296 13 C 3.478081 3.884484 4.533433 3.609061 4.047981 14 H 4.131079 3.770275 4.612834 3.341565 3.888983 15 H 4.040752 4.968950 5.594896 4.658594 5.027109 16 C 3.995838 3.608993 4.049135 3.882741 4.531548 17 H 4.772351 3.340246 3.889529 3.766531 4.609038 18 H 4.684337 4.658220 5.028103 4.967243 5.593349 19 C 4.523007 2.286457 3.331262 1.492029 2.244663 20 C 5.108517 1.492023 2.244655 2.286464 3.331265 21 O 5.285064 2.306971 3.313948 2.306969 3.313941 22 O 4.958330 3.443035 4.464711 2.440733 2.833787 23 O 5.971997 2.440743 2.833808 3.443041 4.464717 11 12 13 14 15 11 H 0.000000 12 H 4.997520 0.000000 13 C 2.209897 3.563521 0.000000 14 H 2.513927 4.227316 1.082367 0.000000 15 H 2.519630 4.203269 1.085570 1.727068 0.000000 16 C 3.563510 2.209902 1.563774 2.187247 2.173015 17 H 4.226271 2.514486 2.187182 2.310057 2.866967 18 H 4.204269 2.519171 2.172989 2.866180 2.265985 19 C 3.628736 4.954898 3.295730 2.607486 4.241733 20 C 4.957279 3.626759 3.800224 3.476626 4.814028 21 O 4.498361 4.495255 3.435424 2.748955 4.363728 22 O 3.560654 5.920759 3.593233 2.730615 4.344162 23 O 5.923581 3.558623 4.465948 4.224358 5.390165 16 17 18 19 20 16 C 0.000000 17 H 1.082352 0.000000 18 H 1.085559 1.727027 0.000000 19 C 3.797018 3.470698 4.810502 0.000000 20 C 3.295672 2.606246 4.240689 2.281585 0.000000 21 O 3.433189 2.744089 4.360560 1.393048 1.393075 22 O 4.461708 4.217291 5.385539 1.187304 3.411279 23 O 3.594601 2.732235 4.344181 3.411257 1.187294 21 22 23 21 O 0.000000 22 O 2.268975 0.000000 23 O 2.268974 4.482441 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): 1.1070136 0.7600688 0.6202969 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 789.5433122298 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= 0.000224 -0.000001 0.000207 Rot= 1.000000 0.000000 -0.000075 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) = -605.642962339 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 6.51D-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= 1.20D-02 3.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.68D-09 2.36D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.19D-11 1.40D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-13 7.15D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 472 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 0.000400608 0.000033090 0.000490856 2 6 0.001508915 0.000019531 0.001090176 3 6 0.001510292 -0.000020098 0.001084959 4 6 0.000399705 -0.000031509 0.000487441 5 1 -0.000007494 0.000000734 0.000020626 6 1 -0.000007865 -0.000000374 0.000020108 7 6 -0.002577312 0.000013351 -0.001804661 8 1 -0.000292352 -0.000006728 -0.000188620 9 6 -0.002575954 -0.000016721 -0.001802508 10 1 -0.000292101 0.000006158 -0.000188292 11 1 0.000161668 0.000000149 0.000112642 12 1 0.000161625 -0.000000190 0.000113470 13 6 0.001728846 -0.000010296 0.001213670 14 1 0.000140927 0.000010887 0.000086820 15 1 0.000134039 -0.000009245 0.000104351 16 6 0.001720065 0.000005059 0.001212650 17 1 0.000139879 -0.000012231 0.000085584 18 1 0.000131969 0.000009289 0.000104747 19 6 -0.000897270 -0.000016830 -0.000676676 20 6 -0.000898711 0.000018416 -0.000679711 21 8 -0.000204658 0.000002775 -0.000333131 22 8 -0.000191280 0.000038724 -0.000273909 23 8 -0.000193540 -0.000033940 -0.000280591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577312 RMS 0.000759003 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 = 0.000000068 at pt 68 Maximum DWI gradient std dev = 0.002901934 at pt 71 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 7.57422 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389192 0.738607 -0.608690 2 6 0 1.813804 1.426205 0.361438 3 6 0 1.818042 -1.423777 0.357966 4 6 0 2.391188 -0.732118 -0.610596 5 1 0 2.854813 1.242226 -1.434347 6 1 0 2.857883 -1.232330 -1.437718 7 6 0 -0.766525 0.657830 -1.485767 8 1 0 -0.312024 1.328405 -2.174144 9 6 0 -0.765264 -0.657777 -1.486005 10 1 0 -0.309478 -1.327232 -2.174617 11 1 0 1.806771 -2.497763 0.330974 12 1 0 1.799531 2.500219 0.337156 13 6 0 1.190844 -0.783142 1.581680 14 1 0 0.182667 -1.157656 1.705392 15 1 0 1.742264 -1.134603 2.448183 16 6 0 1.187632 0.780721 1.583145 17 1 0 0.177754 1.150781 1.706259 18 1 0 1.736407 1.132783 2.451068 19 6 0 -1.520871 -1.141694 -0.293583 20 6 0 -1.523126 1.139885 -0.293229 21 8 0 -1.947915 -0.001448 0.383012 22 8 0 -1.750088 -2.242354 0.087972 23 8 0 -1.754585 2.239943 0.088677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320988 0.000000 3 C 2.436502 2.849987 0.000000 4 C 1.470727 2.436510 1.320985 0.000000 5 H 1.073380 2.083841 3.375626 2.188960 0.000000 6 H 2.188961 3.375629 2.083843 1.073381 2.474560 7 C 3.276330 3.265067 3.796370 3.559358 3.668549 8 H 3.177275 3.310269 4.303867 3.741362 3.253242 9 C 3.559517 3.795736 3.265035 3.276439 4.088720 10 H 3.742010 4.303639 3.309024 3.177093 4.142807 11 H 3.419981 3.924092 1.074384 2.084610 4.266412 12 H 2.084611 1.074383 3.924095 3.419985 2.415448 13 C 2.923949 2.599670 1.516993 2.499901 3.995914 14 H 3.717464 3.338137 2.135610 3.228382 4.770510 15 H 3.643062 3.304142 2.111486 3.152654 4.686269 16 C 2.499932 1.517007 2.599672 2.923992 3.478181 17 H 3.227900 2.135664 3.337183 3.716506 4.127762 18 H 3.153351 2.111549 3.305108 3.644226 4.044658 19 C 4.350105 4.259485 3.413565 3.946195 5.111852 20 C 3.945475 3.412575 4.261434 4.350514 4.525371 21 O 4.510172 4.023578 4.025677 4.510981 5.283532 22 O 5.148311 5.121956 3.670766 4.463068 5.972007 23 O 4.462199 3.670146 5.124356 5.148744 4.955966 6 7 8 9 10 6 H 0.000000 7 C 4.087951 0.000000 8 H 4.141014 1.063063 0.000000 9 C 3.668737 1.315608 2.150321 0.000000 10 H 3.253337 2.150321 2.655639 1.063060 0.000000 11 H 2.415457 4.458718 5.040285 3.647235 3.482332 12 H 4.266404 3.647203 3.484027 4.458141 5.040467 13 C 3.478154 3.913685 4.563273 3.640435 4.081270 14 H 4.128135 3.792157 4.634223 3.366522 3.914771 15 H 4.044055 4.998280 5.626048 4.689658 5.061327 16 C 3.995964 3.640337 4.082419 3.911874 4.561314 17 H 4.769371 3.365070 3.915222 3.788233 4.630242 18 H 4.687657 4.689234 5.062304 4.996499 5.624436 19 C 4.526670 2.286620 3.331548 1.492310 2.245036 20 C 5.111800 1.492304 2.245028 2.286626 3.331551 21 O 5.284488 2.307090 3.314165 2.307088 3.314158 22 O 4.957951 3.443127 4.464921 2.440936 2.834099 23 O 5.971718 2.440946 2.834121 3.443132 4.464927 11 12 13 14 15 11 H 0.000000 12 H 4.997991 0.000000 13 C 2.209877 3.563678 0.000000 14 H 2.514483 4.226862 1.082583 0.000000 15 H 2.518916 4.203765 1.085548 1.727603 0.000000 16 C 3.563667 2.209882 1.563868 2.186825 2.173562 17 H 4.225752 2.515072 2.186763 2.308442 2.867249 18 H 4.204832 2.518429 2.173533 2.866400 2.267395 19 C 3.647217 4.968544 3.316409 2.626442 4.262086 20 C 4.970948 3.645264 3.818239 3.490403 4.832329 21 O 4.509097 4.505972 3.449588 2.761319 4.377943 22 O 3.574287 5.929072 3.606875 2.743750 4.358237 23 O 5.931933 3.572286 4.477015 4.232068 5.402109 16 17 18 19 20 16 C 0.000000 17 H 1.082569 0.000000 18 H 1.085537 1.727559 0.000000 19 C 3.814942 3.484270 4.828686 0.000000 20 C 3.316322 2.625084 4.260959 2.281580 0.000000 21 O 3.447283 2.756280 4.374649 1.392950 1.392977 22 O 4.472665 4.224783 5.397353 1.187256 3.411212 23 O 3.608242 2.745320 4.358178 3.411190 1.187246 21 22 23 21 O 0.000000 22 O 2.268887 0.000000 23 O 2.268886 4.482300 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): 1.1043843 0.7545292 0.6174051 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 788.2682063292 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= 0.000212 -0.000001 0.000207 Rot= 1.000000 0.000000 -0.000078 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) = -605.643479882 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 6.50D-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 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.71D-09 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-11 1.43D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.01D-13 7.49D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 471 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 0.000369536 0.000028628 0.000469531 2 6 0.001347498 0.000013255 0.000989602 3 6 0.001348564 -0.000014177 0.000984192 4 6 0.000368325 -0.000027176 0.000465918 5 1 -0.000007804 0.000000454 0.000020698 6 1 -0.000008242 -0.000000092 0.000020154 7 6 -0.002387534 0.000014272 -0.001657963 8 1 -0.000276325 -0.000007605 -0.000173278 9 6 -0.002386138 -0.000017292 -0.001655809 10 1 -0.000276065 0.000007055 -0.000172958 11 1 0.000141658 0.000000113 0.000100103 12 1 0.000141673 -0.000000197 0.000100965 13 6 0.001595672 -0.000009251 0.001126963 14 1 0.000131131 0.000009424 0.000086038 15 1 0.000128331 -0.000008025 0.000094462 16 6 0.001586359 0.000003667 0.001125767 17 1 0.000129982 -0.000010857 0.000084702 18 1 0.000126138 0.000008116 0.000094904 19 6 -0.000805796 -0.000015372 -0.000622254 20 6 -0.000807480 0.000017171 -0.000625427 21 8 -0.000103230 0.000002928 -0.000279157 22 8 -0.000176578 0.000035279 -0.000284986 23 8 -0.000179676 -0.000030321 -0.000292165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387534 RMS 0.000697340 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 68 Maximum DWI gradient std dev = 0.003201113 at pt 71 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 7.85477 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391813 0.738747 -0.605448 2 6 0 1.823024 1.426351 0.368435 3 6 0 1.827269 -1.423932 0.364923 4 6 0 2.393798 -0.732248 -0.607382 5 1 0 2.854344 1.242318 -1.432856 6 1 0 2.857376 -1.232392 -1.436282 7 6 0 -0.783284 0.657804 -1.497452 8 1 0 -0.334325 1.328443 -2.189569 9 6 0 -0.782013 -0.657772 -1.497674 10 1 0 -0.331758 -1.327310 -2.190010 11 1 0 1.818256 -2.497962 0.339259 12 1 0 1.811020 2.500412 0.345519 13 6 0 1.202037 -0.783208 1.589610 14 1 0 0.193269 -1.156947 1.712658 15 1 0 1.753196 -1.135256 2.456016 16 6 0 1.198756 0.780744 1.591065 17 1 0 0.188247 1.149944 1.713404 18 1 0 1.747145 1.133450 2.458945 19 6 0 -1.526432 -1.141685 -0.297902 20 6 0 -1.528700 1.139889 -0.297571 21 8 0 -1.948285 -0.001431 0.381741 22 8 0 -1.751036 -2.242277 0.086441 23 8 0 -1.755552 2.239893 0.087104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320897 0.000000 3 C 2.436701 2.850288 0.000000 4 C 1.470998 2.436709 1.320893 0.000000 5 H 1.073370 2.083781 3.375764 2.189160 0.000000 6 H 2.189160 3.375767 2.083783 1.073370 2.474714 7 C 3.299009 3.296216 3.823226 3.580269 3.684857 8 H 3.207648 3.347704 4.332838 3.767283 3.278360 9 C 3.580433 3.822584 3.296152 3.299082 4.103369 10 H 3.767925 4.332594 3.346403 3.207408 4.162633 11 H 3.420193 3.924423 1.074374 2.084496 4.266563 12 H 2.084496 1.074373 3.924426 3.420196 2.415356 13 C 2.924072 2.599815 1.517004 2.499933 3.996020 14 H 3.714951 3.337133 2.134859 3.225722 4.767814 15 H 3.645859 3.305253 2.112224 3.155502 4.689213 16 C 2.499964 1.517017 2.599817 2.924114 3.478236 17 H 3.225192 2.134909 3.336110 3.713913 4.124993 18 H 3.156247 2.112292 3.306289 3.647102 4.047698 19 C 4.356977 4.272899 3.430205 3.953684 5.114957 20 C 3.952989 3.429239 4.274881 4.357393 4.528846 21 O 4.512079 4.032556 4.034674 4.512886 5.282511 22 O 5.150574 5.129547 3.681237 4.465560 5.971615 23 O 4.464718 3.680653 5.131998 5.151023 4.955460 6 7 8 9 10 6 H 0.000000 7 C 4.102559 0.000000 8 H 4.160802 1.063177 0.000000 9 C 3.684984 1.315577 2.150393 0.000000 10 H 3.278367 2.150393 2.655754 1.063174 0.000000 11 H 2.415364 4.483344 5.066551 3.677229 3.519970 12 H 4.266556 3.677249 3.521745 4.482778 5.066740 13 C 3.478209 3.943092 4.593656 3.671990 4.115107 14 H 4.125407 3.814680 4.656489 3.392135 3.941509 15 H 4.047053 5.027794 5.657651 4.720905 5.096026 16 C 3.996069 3.671857 4.116249 3.941203 4.591611 17 H 4.766582 3.390527 3.941845 3.810547 4.652293 18 H 4.690695 4.720422 5.096981 5.025927 5.655966 19 C 4.530111 2.286778 3.331824 1.492577 2.245390 20 C 5.114885 1.492570 2.245381 2.286783 3.331826 21 O 5.283450 2.307203 3.314372 2.307200 3.314365 22 O 4.957420 3.443215 4.465123 2.441123 2.834386 23 O 5.971313 2.441133 2.834408 3.443220 4.465128 11 12 13 14 15 11 H 0.000000 12 H 4.998383 0.000000 13 C 2.209861 3.563816 0.000000 14 H 2.514980 4.226400 1.082790 0.000000 15 H 2.518305 4.204239 1.085529 1.728127 0.000000 16 C 3.563806 2.209867 1.563956 2.186420 2.174075 17 H 4.225212 2.515605 2.186360 2.306896 2.867521 18 H 4.205386 2.517784 2.174042 2.866599 2.268716 19 C 3.665023 4.981711 3.337027 2.645742 4.282530 20 C 4.984137 3.663102 3.836233 3.504519 4.850709 21 O 4.518993 4.515850 3.463330 2.773591 4.391940 22 O 3.587358 5.937041 3.620641 2.757326 4.372645 23 O 5.939945 3.585399 4.488206 4.240147 5.414304 16 17 18 19 20 16 C 0.000000 17 H 1.082776 0.000000 18 H 1.085517 1.728081 0.000000 19 C 3.832829 3.498148 4.846931 0.000000 20 C 3.336907 2.644245 4.281306 2.281576 0.000000 21 O 3.460943 2.768350 4.388500 1.392858 1.392885 22 O 4.483728 4.232610 5.409397 1.187210 3.411150 23 O 3.622009 2.758839 4.372497 3.411128 1.187200 21 22 23 21 O 0.000000 22 O 2.268809 0.000000 23 O 2.268808 4.482171 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): 1.1018232 0.7490850 0.6145356 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 787.0149852016 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= 0.000198 -0.000001 0.000208 Rot= 1.000000 0.000000 -0.000080 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) = -605.643955708 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 6.50D-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 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.74D-09 2.44D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.42D-11 1.46D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.10D-13 7.81D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 471 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 0.000336810 0.000024847 0.000446944 2 6 0.001200997 0.000008348 0.000898873 3 6 0.001201705 -0.000009603 0.000893237 4 6 0.000335251 -0.000023515 0.000443109 5 1 -0.000008223 0.000000224 0.000020605 6 1 -0.000008738 0.000000144 0.000020034 7 6 -0.002211076 0.000015110 -0.001523254 8 1 -0.000261075 -0.000008541 -0.000158638 9 6 -0.002209613 -0.000017811 -0.001521075 10 1 -0.000260801 0.000008007 -0.000158324 11 1 0.000124030 0.000000061 0.000089144 12 1 0.000124113 -0.000000185 0.000090046 13 6 0.001466829 -0.000008371 0.001044283 14 1 0.000121524 0.000008150 0.000084226 15 1 0.000121771 -0.000006930 0.000085454 16 6 0.001456920 0.000002430 0.001042882 17 1 0.000120261 -0.000009675 0.000082775 18 1 0.000119439 0.000007070 0.000085949 19 6 -0.000719816 -0.000014026 -0.000571690 20 6 -0.000721758 0.000016032 -0.000575014 21 8 -0.000007876 0.000003086 -0.000230854 22 8 -0.000158369 0.000032003 -0.000290520 23 8 -0.000162304 -0.000026857 -0.000298193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211076 RMS 0.000640111 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 = 0.000000060 at pt 68 Maximum DWI gradient std dev = 0.003584114 at pt 72 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 8.13532 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394396 0.738876 -0.602095 2 6 0 1.831957 1.426473 0.375361 3 6 0 1.836206 -1.424067 0.371803 4 6 0 2.396367 -0.732367 -0.604059 5 1 0 2.853790 1.242403 -1.431262 6 1 0 2.856773 -1.232445 -1.434752 7 6 0 -0.800176 0.657782 -1.509147 8 1 0 -0.357139 1.328483 -2.205173 9 6 0 -0.798893 -0.657770 -1.509351 10 1 0 -0.354548 -1.327391 -2.205579 11 1 0 1.829197 -2.498129 0.347300 12 1 0 1.821971 2.500571 0.353648 13 6 0 1.213217 -0.783273 1.597606 14 1 0 0.203932 -1.156280 1.720364 15 1 0 1.764440 -1.135865 2.463729 16 6 0 1.209855 0.780761 1.599048 17 1 0 0.198781 1.149129 1.720968 18 1 0 1.758162 1.134076 2.466709 19 6 0 -1.531828 -1.141675 -0.302213 20 6 0 -1.534113 1.139897 -0.301910 21 8 0 -1.948148 -0.001413 0.380641 22 8 0 -1.751948 -2.242205 0.084755 23 8 0 -1.756490 2.239851 0.085371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320813 0.000000 3 C 2.436878 2.850545 0.000000 4 C 1.471246 2.436886 1.320809 0.000000 5 H 1.073359 2.083725 3.375882 2.189341 0.000000 6 H 2.189342 3.375885 2.083727 1.073360 2.474852 7 C 3.321839 3.327218 3.850010 3.601332 3.701259 8 H 3.238586 3.385395 4.362121 3.793740 3.303999 9 C 3.601504 3.849361 3.327115 3.321868 4.118112 10 H 3.794379 4.361860 3.384028 3.238279 4.182922 11 H 3.420381 3.924703 1.074365 2.084390 4.266691 12 H 2.084390 1.074364 3.924706 3.420383 2.415272 13 C 2.924176 2.599942 1.517011 2.499953 3.996108 14 H 3.712622 3.336182 2.134162 3.223262 4.765309 15 H 3.648393 3.306269 2.112904 3.158080 4.691886 16 C 2.499984 1.517025 2.599944 2.924218 3.478277 17 H 3.222678 2.134208 3.335078 3.711491 4.122417 18 H 3.158882 2.112979 3.307388 3.649731 4.050471 19 C 4.363672 4.285970 3.446403 3.960980 5.117834 20 C 3.960317 3.445467 4.287988 4.364096 4.532067 21 O 4.513478 4.040801 4.042939 4.514281 5.280973 22 O 5.152744 5.136927 3.691421 4.467952 5.971065 23 O 4.467145 3.690884 5.139436 5.153214 4.954771 6 7 8 9 10 6 H 0.000000 7 C 4.117253 0.000000 8 H 4.181044 1.063284 0.000000 9 C 3.701312 1.315553 2.150469 0.000000 10 H 3.303902 2.150469 2.655875 1.063281 0.000000 11 H 2.415280 4.507746 5.092950 3.706876 3.557606 12 H 4.266684 3.706958 3.559477 4.507196 5.093149 13 C 3.478250 3.972695 4.624571 3.703717 4.149478 14 H 4.122879 3.837811 4.679604 3.418367 3.969157 15 H 4.049775 5.057487 5.689706 4.752328 5.131202 16 C 3.996158 3.703542 4.150610 3.970716 4.622428 17 H 4.763967 3.416574 3.969358 3.833432 4.675157 18 H 4.693481 4.751777 5.132132 5.055522 5.687938 19 C 4.533288 2.286930 3.332091 1.492830 2.245725 20 C 5.117735 1.492822 2.245716 2.286934 3.332092 21 O 5.281889 2.307309 3.314569 2.307307 3.314561 22 O 4.956695 3.443300 4.465319 2.441295 2.834650 23 O 5.970746 2.441304 2.834672 3.443304 4.465323 11 12 13 14 15 11 H 0.000000 12 H 4.998709 0.000000 13 C 2.209847 3.563937 0.000000 14 H 2.515423 4.225935 1.082987 0.000000 15 H 2.517783 4.204690 1.085512 1.728640 0.000000 16 C 3.563927 2.209854 1.564038 2.186029 2.174555 17 H 4.224655 2.516090 2.185973 2.305415 2.867783 18 H 4.205931 2.517222 2.174519 2.866774 2.269951 19 C 3.682163 4.994405 3.357534 2.665313 4.303005 20 C 4.996855 3.680284 3.854162 3.518923 4.869117 21 O 4.528028 4.524870 3.476570 2.785681 4.405626 22 O 3.599864 5.944672 3.634474 2.771266 4.387310 23 O 5.947623 3.597962 4.499477 4.248548 5.426693 16 17 18 19 20 16 C 0.000000 17 H 1.082973 0.000000 18 H 1.085499 1.728590 0.000000 19 C 3.850633 3.512271 4.865183 0.000000 20 C 3.357376 2.663652 4.301669 2.281573 0.000000 21 O 3.474088 2.780202 4.402016 1.392771 1.392799 22 O 4.494850 4.240717 5.421609 1.187166 3.411095 23 O 3.635844 2.772713 4.387059 3.411072 1.187156 21 22 23 21 O 0.000000 22 O 2.268742 0.000000 23 O 2.268740 4.482058 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): 1.0993284 0.7437480 0.6116971 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 785.7858002390 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= 0.000182 -0.000002 0.000209 Rot= 1.000000 0.000000 -0.000082 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) = -605.644392778 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 6.50D-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 3.51D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.76D-09 2.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.53D-11 1.50D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-13 8.00D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 471 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 0.000302817 0.000021648 0.000423547 2 6 0.001067804 0.000004509 0.000816915 3 6 0.001068099 -0.000006082 0.000811014 4 6 0.000300858 -0.000020428 0.000419458 5 1 -0.000008767 0.000000033 0.000020365 6 1 -0.000009371 0.000000343 0.000019764 7 6 -0.002047046 0.000015904 -0.001399488 8 1 -0.000246606 -0.000009536 -0.000144667 9 6 -0.002045491 -0.000018314 -0.001397258 10 1 -0.000246310 0.000009014 -0.000144357 11 1 0.000108461 0.000000005 0.000079542 12 1 0.000108621 -0.000000166 0.000080490 13 6 0.001343030 -0.000007648 0.000965882 14 1 0.000112184 0.000007038 0.000081635 15 1 0.000114638 -0.000005953 0.000077248 16 6 0.001332437 0.000001337 0.000964239 17 1 0.000110791 -0.000008660 0.000080048 18 1 0.000112144 0.000006145 0.000077805 19 6 -0.000639165 -0.000012798 -0.000524808 20 6 -0.000641383 0.000015008 -0.000528298 21 8 0.000080477 0.000003251 -0.000188625 22 8 -0.000136721 0.000029003 -0.000291139 23 8 -0.000141500 -0.000023650 -0.000299310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047046 RMS 0.000587063 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 = 0.000000056 at pt 68 Maximum DWI gradient std dev = 0.004062680 at pt 72 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 8.41587 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396908 0.738995 -0.598637 2 6 0 1.840596 1.426575 0.382225 3 6 0 1.844846 -1.424185 0.378614 4 6 0 2.398860 -0.732475 -0.600639 5 1 0 2.853122 1.242484 -1.429568 6 1 0 2.856044 -1.232489 -1.433134 7 6 0 -0.817212 0.657763 -1.520863 8 1 0 -0.380480 1.328525 -2.220959 9 6 0 -0.815915 -0.657771 -1.521049 10 1 0 -0.377861 -1.327475 -2.221326 11 1 0 1.839613 -2.498271 0.355125 12 1 0 1.832408 2.500701 0.361576 13 6 0 1.224350 -0.783339 1.605660 14 1 0 0.214616 -1.155654 1.728475 15 1 0 1.775935 -1.136430 2.471331 16 6 0 1.220892 0.780770 1.607086 17 1 0 0.209314 1.148330 1.728908 18 1 0 1.769389 1.134666 2.474371 19 6 0 -1.537037 -1.141664 -0.306517 20 6 0 -1.539342 1.139907 -0.306245 21 8 0 -1.947457 -0.001392 0.379716 22 8 0 -1.752788 -2.242139 0.082929 23 8 0 -1.757364 2.239820 0.083489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320735 0.000000 3 C 2.437035 2.850765 0.000000 4 C 1.471473 2.437043 1.320731 0.000000 5 H 1.073349 2.083673 3.375984 2.189507 0.000000 6 H 2.189507 3.375987 2.083675 1.073350 2.474977 7 C 3.344797 3.358089 3.876735 3.622527 3.717739 8 H 3.270070 3.423355 4.391727 3.820719 3.330148 9 C 3.622710 3.876080 3.357939 3.344774 4.132937 10 H 3.821356 4.391448 3.421909 3.269684 4.203667 11 H 3.420546 3.924940 1.074356 2.084293 4.266800 12 H 2.084293 1.074355 3.924942 3.420548 2.415194 13 C 2.924264 2.600053 1.517016 2.499963 3.996182 14 H 3.710464 3.335282 2.133513 3.220989 4.762984 15 H 3.650689 3.307195 2.113531 3.160413 4.694313 16 C 2.499995 1.517030 2.600055 2.924306 3.478307 17 H 3.220340 2.133555 3.334080 3.709222 4.120019 18 H 3.161284 2.113612 3.308415 3.652141 4.053004 19 C 4.370141 4.298676 3.462131 3.968026 5.120439 20 C 3.967403 3.461235 4.300735 4.370574 4.534988 21 O 4.514295 4.048264 4.050420 4.515092 5.278853 22 O 5.154772 5.144069 3.701276 4.470182 5.970313 23 O 4.469424 3.700800 5.146644 5.155266 4.953847 6 7 8 9 10 6 H 0.000000 7 C 4.132017 0.000000 8 H 4.201732 1.063386 0.000000 9 C 3.717702 1.315535 2.150546 0.000000 10 H 3.329926 2.150546 2.656001 1.063383 0.000000 11 H 2.415203 4.531954 5.119511 3.736215 3.595282 12 H 4.266793 3.736373 3.597271 4.531427 5.119726 13 C 3.478280 4.002487 4.656014 3.735606 4.184374 14 H 4.120536 3.861522 4.703543 3.445183 3.997684 15 H 4.052248 5.087353 5.722213 4.783921 5.166852 16 C 3.996232 3.735381 4.185494 4.000401 4.653756 17 H 4.761512 3.443171 3.997722 3.856853 4.698801 18 H 4.696045 4.783288 5.167751 5.085273 5.720349 19 C 4.536151 2.287078 3.332349 1.493070 2.246043 20 C 5.120308 1.493061 2.246034 2.287081 3.332348 21 O 5.279739 2.307410 3.314756 2.307407 3.314747 22 O 4.955720 3.443383 4.465509 2.441454 2.834894 23 O 5.969976 2.441462 2.834917 3.443385 4.465512 11 12 13 14 15 11 H 0.000000 12 H 4.998982 0.000000 13 C 2.209837 3.564043 0.000000 14 H 2.515815 4.225470 1.083173 0.000000 15 H 2.517339 4.205113 1.085498 1.729139 0.000000 16 C 3.564034 2.209844 1.564114 2.185650 2.175005 17 H 4.224081 2.516533 2.185598 2.303991 2.868035 18 H 4.206467 2.516730 2.174965 2.866923 2.271107 19 C 3.698637 5.006628 3.377880 2.685084 4.323453 20 C 5.009100 3.696815 3.871982 3.533561 4.887504 21 O 4.536179 4.533010 3.489232 2.797505 4.418916 22 O 3.611792 5.951958 3.648309 2.785489 4.402152 23 O 5.954960 3.609966 4.510778 4.257221 5.439214 16 17 18 19 20 16 C 0.000000 17 H 1.083158 0.000000 18 H 1.085483 1.729085 0.000000 19 C 3.868307 3.526580 4.883387 0.000000 20 C 3.377678 2.683229 4.321985 2.281572 0.000000 21 O 3.486640 2.791746 4.415105 1.392689 1.392717 22 O 4.505975 4.249044 5.433925 1.187123 3.411048 23 O 3.649683 2.786857 4.401780 3.411024 1.187113 21 22 23 21 O 0.000000 22 O 2.268684 0.000000 23 O 2.268682 4.481962 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): 1.0968986 0.7385309 0.6088995 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 784.5830092135 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= 0.000164 -0.000002 0.000209 Rot= 1.000000 0.000000 -0.000084 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) = -605.644793878 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 6.51D-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= 1.21D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.78D-09 2.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.65D-11 1.53D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.31D-13 8.40D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 471 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 0.000267939 0.000018946 0.000399728 2 6 0.000946492 0.000001505 0.000742771 3 6 0.000946306 -0.000003384 0.000736557 4 6 0.000265515 -0.000017831 0.000395347 5 1 -0.000009440 -0.000000126 0.000019996 6 1 -0.000010148 0.000000513 0.000019363 7 6 -0.001894642 0.000016688 -0.001285725 8 1 -0.000232911 -0.000010593 -0.000131324 9 6 -0.001892968 -0.000018834 -0.001283422 10 1 -0.000232588 0.000010075 -0.000131019 11 1 0.000094667 -0.000000050 0.000071103 12 1 0.000094918 -0.000000148 0.000072104 13 6 0.001224796 -0.000007076 0.000891908 14 1 0.000103172 0.000006061 0.000078479 15 1 0.000107165 -0.000005083 0.000069768 16 6 0.001213402 0.000000374 0.000889977 17 1 0.000101626 -0.000007792 0.000076732 18 1 0.000104481 0.000005335 0.000070401 19 6 -0.000563663 -0.000011696 -0.000481428 20 6 -0.000566178 0.000014107 -0.000485101 21 8 0.000161228 0.000003425 -0.000152631 22 8 -0.000111763 0.000026371 -0.000287450 23 8 -0.000117404 -0.000020788 -0.000296135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894642 RMS 0.000537963 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004651061 at pt 72 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 8.69642 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399312 0.739105 -0.595085 2 6 0 1.848929 1.426659 0.389038 3 6 0 1.853175 -1.424288 0.385366 4 6 0 2.401239 -0.732574 -0.597129 5 1 0 2.852308 1.242560 -1.427781 6 1 0 2.855152 -1.232527 -1.431436 7 6 0 -0.834403 0.657747 -1.532613 8 1 0 -0.404364 1.328568 -2.236930 9 6 0 -0.833089 -0.657774 -1.532777 10 1 0 -0.401712 -1.327562 -2.237252 11 1 0 1.849516 -2.498393 0.362760 12 1 0 1.842344 2.500806 0.369329 13 6 0 1.235401 -0.783406 1.613768 14 1 0 0.225286 -1.155070 1.736959 15 1 0 1.787622 -1.136954 2.478831 16 6 0 1.231832 0.780772 1.615174 17 1 0 0.219804 1.147544 1.737185 18 1 0 1.780759 1.135223 2.481942 19 6 0 -1.542033 -1.141652 -0.310813 20 6 0 -1.544363 1.139920 -0.310577 21 8 0 -1.946171 -0.001367 0.378961 22 8 0 -1.753515 -2.242080 0.080976 23 8 0 -1.758134 2.239800 0.081473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320662 0.000000 3 C 2.437175 2.850953 0.000000 4 C 1.471682 2.437182 1.320658 0.000000 5 H 1.073339 2.083625 3.376070 2.189658 0.000000 6 H 2.189659 3.376074 2.083627 1.073340 2.475091 7 C 3.367862 3.388841 3.903408 3.643831 3.734279 8 H 3.302079 3.461598 4.421667 3.848203 3.356789 9 C 3.644030 3.902750 3.388633 3.367775 4.147824 10 H 3.848839 4.421370 3.460057 3.301597 4.224857 11 H 3.420692 3.925140 1.074349 2.084203 4.266891 12 H 2.084202 1.074348 3.925142 3.420694 2.415122 13 C 2.924339 2.600148 1.517019 2.499965 3.996242 14 H 3.708466 3.334432 2.132910 3.218888 4.760825 15 H 3.652769 3.308037 2.114108 3.162527 4.696516 16 C 2.499998 1.517033 2.600151 2.924382 3.478328 17 H 3.218161 2.132946 3.333113 3.707091 4.117781 18 H 3.163481 2.114197 3.309377 3.654359 4.055327 19 C 4.376329 4.310990 3.477353 3.974759 5.122726 20 C 3.974188 3.476509 4.313092 4.376771 4.537554 21 O 4.514453 4.054892 4.057065 4.515239 5.276085 22 O 5.156597 5.150937 3.710747 4.472182 5.969311 23 O 4.471485 3.710351 5.153586 5.157121 4.952627 6 7 8 9 10 6 H 0.000000 7 C 4.146829 0.000000 8 H 4.222851 1.063483 0.000000 9 C 3.734131 1.315522 2.150625 0.000000 10 H 3.356416 2.150626 2.656131 1.063479 0.000000 11 H 2.415132 4.555994 5.146260 3.765277 3.633034 12 H 4.266885 3.765531 3.635165 4.555499 5.146498 13 C 3.478300 4.032459 4.687978 3.767649 4.219786 14 H 4.118364 3.885788 4.728288 3.472554 4.027062 15 H 4.054497 5.117387 5.755172 4.815676 5.202975 16 C 3.996295 3.767363 4.220891 4.030249 4.685586 17 H 4.759197 3.470279 4.026903 3.880774 4.723196 18 H 4.698413 4.814947 5.203835 5.115174 5.753197 19 C 4.538644 2.287220 3.332597 1.493297 2.246344 20 C 5.122554 1.493287 2.246335 2.287222 3.332596 21 O 5.276930 2.307505 3.314933 2.307501 3.314923 22 O 4.954432 3.443463 4.465694 2.441599 2.835118 23 O 5.968949 2.441607 2.835142 3.443464 4.465696 11 12 13 14 15 11 H 0.000000 12 H 4.999208 0.000000 13 C 2.209827 3.564135 0.000000 14 H 2.516160 4.225011 1.083348 0.000000 15 H 2.516963 4.205507 1.085485 1.729623 0.000000 16 C 3.564126 2.209835 1.564183 2.185281 2.175426 17 H 4.223489 2.516940 2.185232 2.302621 2.868279 18 H 4.206997 2.516296 2.175381 2.867044 2.272190 19 C 3.714438 5.018376 3.398013 2.704989 4.343816 20 C 5.020868 3.712690 3.889650 3.548386 4.905821 21 O 4.543417 4.540243 3.501247 2.808988 4.431729 22 O 3.623110 5.958885 3.662075 2.799914 4.417087 23 O 5.961941 3.621384 4.522052 4.266115 5.451805 16 17 18 19 20 16 C 0.000000 17 H 1.083333 0.000000 18 H 1.085469 1.729565 0.000000 19 C 3.885803 3.541014 4.901488 0.000000 20 C 3.397758 2.702901 4.342191 2.281574 0.000000 21 O 3.498523 2.802894 4.427682 1.392611 1.392641 22 O 4.517044 4.257530 5.446274 1.187082 3.411009 23 O 3.663454 2.801186 4.416571 3.410984 1.187071 21 22 23 21 O 0.000000 22 O 2.268635 0.000000 23 O 2.268632 4.481882 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): 1.0945324 0.7334474 0.6061535 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 783.4092311218 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= 0.000143 -0.000002 0.000209 Rot= 1.000000 0.000000 -0.000086 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) = -605.645161636 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 6.53D-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 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.79D-09 2.54D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.77D-11 1.57D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.41D-13 8.67D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000232546 0.000016672 0.000375824 2 6 0.000835815 -0.000000848 0.000675604 3 6 0.000835061 -0.000001333 0.000669019 4 6 0.000229573 -0.000015652 0.000371097 5 1 -0.000010238 -0.000000258 0.000019520 6 1 -0.000011071 0.000000663 0.000018851 7 6 -0.001753142 0.000017490 -0.001181121 8 1 -0.000219984 -0.000011712 -0.000118573 9 6 -0.001751323 -0.000019398 -0.001178720 10 1 -0.000219628 0.000011192 -0.000118271 11 1 0.000082402 -0.000000100 0.000063660 12 1 0.000082760 -0.000000134 0.000064725 13 6 0.001112484 -0.000006648 0.000822425 14 1 0.000094536 0.000005198 0.000074942 15 1 0.000099545 -0.000004307 0.000062947 16 6 0.001100140 -0.000000474 0.000820149 17 1 0.000092806 -0.000007049 0.000073003 18 1 0.000096637 0.000004632 0.000063672 19 6 -0.000493118 -0.000010728 -0.000441365 20 6 -0.000495955 0.000013343 -0.000445244 21 8 0.000234086 0.000003613 -0.000122813 22 8 -0.000083697 0.000024181 -0.000280053 23 8 -0.000090235 -0.000018341 -0.000289279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753142 RMS 0.000492600 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005366384 at pt 72 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 = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 8.97697 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401567 0.739207 -0.591446 2 6 0 1.856941 1.426726 0.395807 3 6 0 1.861176 -1.424380 0.392065 4 6 0 2.403459 -0.732665 -0.593540 5 1 0 2.851312 1.242633 -1.425906 6 1 0 2.854055 -1.232557 -1.429667 7 6 0 -0.851759 0.657734 -1.544408 8 1 0 -0.428809 1.328610 -2.253087 9 6 0 -0.850426 -0.657778 -1.544546 10 1 0 -0.426116 -1.327651 -2.253358 11 1 0 1.858908 -2.498498 0.370226 12 1 0 1.851786 2.500889 0.376933 13 6 0 1.246336 -0.783475 1.621926 14 1 0 0.235904 -1.154529 1.745788 15 1 0 1.799447 -1.137438 2.486237 16 6 0 1.242634 0.780765 1.623305 17 1 0 0.230206 1.146764 1.745763 18 1 0 1.792204 1.135751 2.489431 19 6 0 -1.546788 -1.141640 -0.315102 20 6 0 -1.549150 1.139937 -0.314908 21 8 0 -1.944247 -0.001339 0.378372 22 8 0 -1.754079 -2.242026 0.078916 23 8 0 -1.758753 2.239791 0.079339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320594 0.000000 3 C 2.437298 2.851112 0.000000 4 C 1.471874 2.437306 1.320590 0.000000 5 H 1.073329 2.083580 3.376144 2.189797 0.000000 6 H 2.189797 3.376149 2.083582 1.073330 2.475195 7 C 3.391004 3.419480 3.930031 3.665216 3.750852 8 H 3.334588 3.500131 4.451945 3.876170 3.383905 9 C 3.665437 3.929372 3.419200 3.390839 4.162752 10 H 3.876809 4.451631 3.498475 3.333992 4.246478 11 H 3.420822 3.925308 1.074342 2.084118 4.266969 12 H 2.084116 1.074341 3.925310 3.420823 2.415055 13 C 2.924403 2.600230 1.517019 2.499961 3.996292 14 H 3.706615 3.333630 2.132345 3.216943 4.758823 15 H 3.654650 3.308797 2.114640 3.164443 4.698513 16 C 2.499994 1.517033 2.600234 2.924447 3.478341 17 H 3.216124 2.132376 3.332169 3.705081 4.115687 18 H 3.165497 2.114739 3.310284 3.656409 4.057463 19 C 4.382175 4.322877 3.492026 3.981111 5.124640 20 C 3.980605 3.491249 4.325026 4.382624 4.539706 21 O 4.513873 4.060628 4.062816 4.514642 5.272596 22 O 5.158151 5.157483 3.719768 4.473868 5.967996 23 O 4.473250 3.719471 5.160216 5.158708 4.951039 6 7 8 9 10 6 H 0.000000 7 C 4.161662 0.000000 8 H 4.244384 1.063574 0.000000 9 C 3.750567 1.315513 2.150705 0.000000 10 H 3.383347 2.150705 2.656262 1.063570 0.000000 11 H 2.415065 4.579884 5.173217 3.794087 3.670888 12 H 4.266962 3.794460 3.673194 4.579433 5.173489 13 C 3.478312 4.062604 4.720460 3.799836 4.255708 14 H 4.116348 3.910588 4.753822 3.500454 4.057267 15 H 4.056544 5.147585 5.788584 4.847588 5.239568 16 C 3.996346 3.799477 4.256791 4.060245 4.717909 17 H 4.757007 3.497860 4.056867 3.905160 4.748311 18 H 4.700611 4.846741 5.240379 5.145213 5.786480 19 C 4.540699 2.287357 3.332837 1.493511 2.246629 20 C 5.124415 1.493501 2.246620 2.287358 3.332834 21 O 5.273386 2.307594 3.315101 2.307590 3.315091 22 O 4.952752 3.443540 4.465874 2.441733 2.835326 23 O 5.967604 2.441741 2.835351 3.443540 4.465875 11 12 13 14 15 11 H 0.000000 12 H 4.999396 0.000000 13 C 2.209819 3.564215 0.000000 14 H 2.516459 4.224562 1.083511 0.000000 15 H 2.516649 4.205868 1.085474 1.730093 0.000000 16 C 3.564207 2.209827 1.564246 2.184919 2.175821 17 H 4.222879 2.517314 2.184876 2.301301 2.868519 18 H 4.207523 2.515910 2.175769 2.867134 2.273203 19 C 3.729545 5.029635 3.417879 2.724963 4.364035 20 C 5.032144 3.727894 3.907119 3.563349 4.924017 21 O 4.549709 4.546538 3.512545 2.820058 4.443990 22 O 3.633774 5.965427 3.675695 2.814453 4.432026 23 O 5.968540 3.632178 4.533241 4.275175 5.464395 16 17 18 19 20 16 C 0.000000 17 H 1.083495 0.000000 18 H 1.085457 1.730030 0.000000 19 C 3.903068 3.555512 4.919429 0.000000 20 C 3.417562 2.722593 4.362222 2.281578 0.000000 21 O 3.509666 2.813564 4.439663 1.392539 1.392570 22 O 4.527990 4.266106 5.458579 1.187042 3.410977 23 O 3.677079 2.815605 4.431336 3.410951 1.187032 21 22 23 21 O 0.000000 22 O 2.268593 0.000000 23 O 2.268589 4.481820 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): 1.0922294 0.7285127 0.6034708 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 782.2674095097 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= 0.000118 -0.000002 0.000209 Rot= 1.000000 0.000000 -0.000088 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) = -605.645498543 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 6.56D-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= 1.21D-02 3.48D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-06 2.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.81D-09 2.57D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 5.89D-11 1.61D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-13 8.91D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-15 7.89D-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 0.000196991 0.000014766 0.000352118 2 6 0.000734695 -0.000002693 0.000614687 3 6 0.000733260 0.000000209 0.000607656 4 6 0.000193363 -0.000013831 0.000346980 5 1 -0.000011150 -0.000000369 0.000018958 6 1 -0.000012133 0.000000797 0.000018250 7 6 -0.001621900 0.000018337 -0.001084914 8 1 -0.000207816 -0.000012896 -0.000106373 9 6 -0.001619907 -0.000020032 -0.001082389 10 1 -0.000207418 0.000012366 -0.000106076 11 1 0.000071458 -0.000000145 0.000057072 12 1 0.000071945 -0.000000126 0.000058213 13 6 0.001006325 -0.000006354 0.000757430 14 1 0.000086313 0.000004428 0.000071176 15 1 0.000091934 -0.000003614 0.000056718 16 6 0.000992833 -0.000001226 0.000754735 17 1 0.000084359 -0.000006418 0.000069004 18 1 0.000088757 0.000004026 0.000057559 19 6 -0.000427326 -0.000009908 -0.000404433 20 6 -0.000430520 0.000012730 -0.000408544 21 8 0.000299040 0.000003820 -0.000098927 22 8 -0.000052808 0.000022487 -0.000269544 23 8 -0.000060294 -0.000016354 -0.000279356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621900 RMS 0.000450787 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 37 Maximum DWI gradient std dev = 0.006229498 at pt 96 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 9.25751 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403627 0.739300 -0.587728 2 6 0 1.864609 1.426778 0.402541 3 6 0 1.868824 -1.424463 0.398715 4 6 0 2.405474 -0.732748 -0.589883 5 1 0 2.850091 1.242705 -1.423950 6 1 0 2.852705 -1.232581 -1.427838 7 6 0 -0.869291 0.657722 -1.556258 8 1 0 -0.453831 1.328652 -2.269432 9 6 0 -0.867934 -0.657784 -1.556367 10 1 0 -0.451091 -1.327741 -2.269646 11 1 0 1.867782 -2.498589 0.377540 12 1 0 1.860734 2.500953 0.384409 13 6 0 1.257117 -0.783547 1.630130 14 1 0 0.246432 -1.154033 1.754943 15 1 0 1.811358 -1.137882 2.493552 16 6 0 1.253256 0.780749 1.631475 17 1 0 0.240473 1.145986 1.754607 18 1 0 1.803655 1.136255 2.496848 19 6 0 -1.551273 -1.141626 -0.319384 20 6 0 -1.553672 1.139958 -0.319238 21 8 0 -1.941643 -0.001307 0.377940 22 8 0 -1.754424 -2.241977 0.076768 23 8 0 -1.759164 2.239794 0.077104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320530 0.000000 3 C 2.437407 2.851246 0.000000 4 C 1.472051 2.437415 1.320526 0.000000 5 H 1.073319 2.083537 3.376207 2.189924 0.000000 6 H 2.189925 3.376212 2.083539 1.073320 2.475290 7 C 3.414190 3.450007 3.956600 3.686647 3.767428 8 H 3.367570 3.538959 4.482563 3.904597 3.411470 9 C 3.686898 3.955946 3.449635 3.413929 4.177691 10 H 3.905242 4.482234 3.537161 3.366835 4.268512 11 H 3.420936 3.925448 1.074336 2.084038 4.267034 12 H 2.084036 1.074335 3.925450 3.420937 2.414991 13 C 2.924456 2.600299 1.517017 2.499952 3.996331 14 H 3.704903 3.332877 2.131817 3.215144 4.756969 15 H 3.656349 3.309478 2.115130 3.166178 4.700318 16 C 2.499987 1.517031 2.600304 2.924502 3.478348 17 H 3.214212 2.131840 3.331242 3.703174 4.113719 18 H 3.167357 2.115240 3.311145 3.658315 4.059436 19 C 4.387610 4.334296 3.506098 3.987003 5.126120 20 C 3.986581 3.505407 4.336495 4.388065 4.541374 21 O 4.512470 4.065413 4.067611 4.513215 5.268310 22 O 5.159356 5.163650 3.728257 4.475147 5.966299 23 O 4.474630 3.728087 5.166479 5.159950 4.948999 6 7 8 9 10 6 H 0.000000 7 C 4.176481 0.000000 8 H 4.266307 1.063660 0.000000 9 C 3.766971 1.315507 2.150784 0.000000 10 H 3.410684 2.150785 2.656394 1.063657 0.000000 11 H 2.415003 4.603634 5.200397 3.822657 3.708861 12 H 4.267027 3.823182 3.711384 4.603245 5.200715 13 C 3.478318 4.092912 4.753452 3.832156 4.292129 14 H 4.114477 3.935904 4.780135 3.528859 4.088279 15 H 4.058407 5.177937 5.822448 4.879646 5.276626 16 C 3.996390 3.831708 4.293183 4.090375 4.750713 17 H 4.754922 3.525876 4.087580 3.929975 4.774117 18 H 4.702664 4.878657 5.277375 5.175376 5.820190 19 C 4.542242 2.287490 3.333068 1.493714 2.246900 20 C 5.125826 1.493702 2.246890 2.287488 3.333063 21 O 5.269027 2.307678 3.315261 2.307674 3.315250 22 O 4.950592 3.443615 4.466049 2.441856 2.835518 23 O 5.965868 2.441863 2.835544 3.443614 4.466049 11 12 13 14 15 11 H 0.000000 12 H 4.999552 0.000000 13 C 2.209811 3.564283 0.000000 14 H 2.516714 4.224127 1.083662 0.000000 15 H 2.516389 4.206191 1.085466 1.730549 0.000000 16 C 3.564275 2.209820 1.564301 2.184564 2.176190 17 H 4.222248 2.517662 2.184526 2.300026 2.868758 18 H 4.208049 2.515562 2.176130 2.867191 2.274153 19 C 3.743927 5.040386 3.437423 2.744946 4.384052 20 C 5.042904 3.742405 3.924339 3.578406 4.942042 21 O 4.555013 4.551859 3.523059 2.830651 4.455630 22 O 3.643719 5.971548 3.689082 2.829013 4.446872 23 O 5.974720 3.642294 4.544274 4.284345 5.476911 16 17 18 19 20 16 C 0.000000 17 H 1.083646 0.000000 18 H 1.085446 1.730478 0.000000 19 C 3.920046 3.570008 4.937149 0.000000 20 C 3.437028 2.742230 4.382009 2.281585 0.000000 21 O 3.519992 2.823672 4.450964 1.392471 1.392503 22 O 4.538736 4.274698 5.470755 1.187004 3.410953 23 O 3.690469 2.830014 4.445969 3.410927 1.186993 21 22 23 21 O 0.000000 22 O 2.268558 0.000000 23 O 2.268553 4.481773 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): 1.0899895 0.7237438 0.6008647 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 781.1608837749 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= 0.000091 -0.000003 0.000208 Rot= 1.000000 -0.000001 -0.000089 -0.000001 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) = -605.645806968 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 6.58D-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 3.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 2.39D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.81D-09 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.01D-11 1.64D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.62D-13 9.12D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 471 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 0.000161616 0.000013176 0.000328854 2 6 0.000642211 -0.000004145 0.000559390 3 6 0.000639950 0.000001351 0.000551819 4 6 0.000157189 -0.000012317 0.000323216 5 1 -0.000012158 -0.000000460 0.000018331 6 1 -0.000013325 0.000000920 0.000017578 7 6 -0.001500337 0.000019250 -0.000996414 8 1 -0.000196397 -0.000014149 -0.000094687 9 6 -0.001498135 -0.000020756 -0.000993735 10 1 -0.000195949 0.000013598 -0.000094398 11 1 0.000061656 -0.000000184 0.000051221 12 1 0.000062299 -0.000000124 0.000052454 13 6 0.000906447 -0.000006190 0.000696870 14 1 0.000078533 0.000003733 0.000067306 15 1 0.000084459 -0.000002990 0.000051023 16 6 0.000891551 -0.000001902 0.000693658 17 1 0.000076301 -0.000005886 0.000064849 18 1 0.000080954 0.000003513 0.000052010 19 6 -0.000366078 -0.000009250 -0.000370441 20 6 -0.000369670 0.000012288 -0.000374819 21 8 0.000356324 0.000004052 -0.000080577 22 8 -0.000019464 0.000021321 -0.000256526 23 8 -0.000027975 -0.000014850 -0.000266985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500337 RMS 0.000412366 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 = 0.000000053 at pt 37 Maximum DWI gradient std dev = 0.007262435 at pt 96 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 9.53806 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405442 0.739387 -0.583942 2 6 0 1.871905 1.426816 0.409244 3 6 0 1.876087 -1.424537 0.405320 4 6 0 2.407229 -0.732824 -0.586170 5 1 0 2.848598 1.242775 -1.421920 6 1 0 2.851045 -1.232598 -1.425961 7 6 0 -0.887006 0.657712 -1.568170 8 1 0 -0.479448 1.328692 -2.285964 9 6 0 -0.885620 -0.657792 -1.568247 10 1 0 -0.476650 -1.327832 -2.286110 11 1 0 1.876123 -2.498670 0.384714 12 1 0 1.869180 2.501000 0.391778 13 6 0 1.267707 -0.783622 1.638377 14 1 0 0.256832 -1.153585 1.764407 15 1 0 1.823308 -1.138288 2.500780 16 6 0 1.263653 0.780723 1.639678 17 1 0 0.250555 1.145200 1.763682 18 1 0 1.815042 1.136740 2.504198 19 6 0 -1.555452 -1.141610 -0.323658 20 6 0 -1.557898 1.139983 -0.323568 21 8 0 -1.938319 -0.001270 0.377653 22 8 0 -1.754483 -2.241931 0.074554 23 8 0 -1.759307 2.239807 0.074788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320470 0.000000 3 C 2.437504 2.851359 0.000000 4 C 1.472213 2.437511 1.320466 0.000000 5 H 1.073309 2.083498 3.376261 2.190040 0.000000 6 H 2.190041 3.376266 2.083500 1.073311 2.475378 7 C 3.437381 3.480413 3.983103 3.708085 3.783970 8 H 3.400993 3.578077 4.513516 3.933452 3.439454 9 C 3.708376 3.982462 3.479927 3.436999 4.192607 10 H 3.934111 4.513173 3.576104 3.400087 4.290935 11 H 3.421036 3.925565 1.074331 2.083963 4.267089 12 H 2.083960 1.074330 3.925567 3.421037 2.414931 13 C 2.924500 2.600357 1.517013 2.499939 3.996363 14 H 3.703324 3.332175 2.131319 3.213480 4.755257 15 H 3.657876 3.310081 2.115580 3.167747 4.701942 16 C 2.499976 1.517028 2.600363 2.924549 3.478351 17 H 3.212408 2.131335 3.330324 3.701354 4.111863 18 H 3.169081 2.115705 3.311972 3.660099 4.061266 19 C 4.392560 4.345196 3.519505 3.992350 5.127098 20 C 3.992035 3.518926 4.347447 4.393017 4.542483 21 O 4.510156 4.069182 4.071382 4.510866 5.263145 22 O 5.160121 5.169372 3.736118 4.475914 5.964140 23 O 4.475525 3.736110 5.172307 5.160757 4.946413 6 7 8 9 10 6 H 0.000000 7 C 4.191244 0.000000 8 H 4.288589 1.063742 0.000000 9 C 3.783294 1.315504 2.150863 0.000000 10 H 3.438384 2.150863 2.656525 1.063738 0.000000 11 H 2.414944 4.627244 5.227804 3.850989 3.746960 12 H 4.267082 3.851710 3.749755 4.626941 5.228189 13 C 3.478319 4.123369 4.786948 3.864594 4.329036 14 H 4.112740 3.961720 4.807214 3.557750 4.120078 15 H 4.060102 5.208433 5.856756 4.911838 5.314138 16 C 3.996426 3.864034 4.330051 4.120617 4.783981 17 H 4.752926 3.554283 4.119006 3.955177 4.800577 18 H 4.704595 4.910673 5.314808 5.205643 5.854316 19 C 4.543189 2.287617 3.333290 1.493906 2.247156 20 C 5.126714 1.493893 2.247146 2.287614 3.333283 21 O 5.263763 2.307757 3.315413 2.307752 3.315400 22 O 4.947847 3.443688 4.466219 2.441969 2.835696 23 O 5.963656 2.441976 2.835723 3.443685 4.466217 11 12 13 14 15 11 H 0.000000 12 H 4.999680 0.000000 13 C 2.209804 3.564340 0.000000 14 H 2.516925 4.223715 1.083801 0.000000 15 H 2.516181 4.206472 1.085458 1.730991 0.000000 16 C 3.564334 2.209813 1.564350 2.184214 2.176536 17 H 4.221590 2.517988 2.184183 2.298794 2.869004 18 H 4.208581 2.515245 2.176467 2.867211 2.275045 19 C 3.757541 5.050600 3.456582 2.764874 4.403803 20 C 5.053115 3.756189 3.941260 3.593514 4.959841 21 O 4.559280 4.556162 3.532719 2.840705 4.466578 22 O 3.652864 5.977203 3.702140 2.843499 4.461524 23 O 5.980433 3.651660 4.555079 4.293569 5.489271 16 17 18 19 20 16 C 0.000000 17 H 1.083785 0.000000 18 H 1.085436 1.730911 0.000000 19 C 3.936674 3.584432 4.954581 0.000000 20 C 3.456090 2.761729 4.401477 2.281595 0.000000 21 O 3.529426 2.833133 4.461500 1.392407 1.392441 22 O 4.549197 4.283222 5.482709 1.186968 3.410937 23 O 3.703525 2.844305 4.460354 3.410908 1.186956 21 22 23 21 O 0.000000 22 O 2.268529 0.000000 23 O 2.268524 4.481741 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): 1.0878135 0.7191598 0.5983496 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 780.0934660668 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= 0.000059 -0.000003 0.000208 Rot= 1.000000 -0.000001 -0.000090 -0.000001 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) = -605.646089179 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 6.60D-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= 1.21D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.35D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.82D-09 2.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.13D-11 1.68D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-13 9.30D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000126743 0.000011861 0.000306241 2 6 0.000557591 -0.000005295 0.000509180 3 6 0.000554308 0.000002175 0.000500948 4 6 0.000121331 -0.000011064 0.000299988 5 1 -0.000013237 -0.000000533 0.000017660 6 1 -0.000014634 0.000001037 0.000016856 7 6 -0.001387934 0.000020248 -0.000914992 8 1 -0.000185719 -0.000015471 -0.000083479 9 6 -0.001385484 -0.000021591 -0.000912123 10 1 -0.000185210 0.000014889 -0.000083201 11 1 0.000052843 -0.000000220 0.000046004 12 1 0.000053680 -0.000000129 0.000047350 13 6 0.000812909 -0.000006153 0.000640653 14 1 0.000071219 0.000003099 0.000063435 15 1 0.000077218 -0.000002422 0.000045804 16 6 0.000796273 -0.000002521 0.000636801 17 1 0.000068638 -0.000005446 0.000060625 18 1 0.000073312 0.000003085 0.000046981 19 6 -0.000309159 -0.000008769 -0.000339203 20 6 -0.000313204 0.000012035 -0.000343891 21 8 0.000406384 0.000004319 -0.000067249 22 8 0.000015889 0.000020697 -0.000241598 23 8 0.000006245 -0.000013830 -0.000252790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387934 RMS 0.000377204 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 = 0.000000053 at pt 39 Maximum DWI gradient std dev = 0.008492022 at pt 96 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 = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 9.81859 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406961 0.739467 -0.580097 2 6 0 1.878797 1.426840 0.415922 3 6 0 1.882928 -1.424606 0.411878 4 6 0 2.408666 -0.732893 -0.582412 5 1 0 2.846784 1.242845 -1.419822 6 1 0 2.849012 -1.232609 -1.424052 7 6 0 -0.904909 0.657704 -1.580151 8 1 0 -0.505673 1.328728 -2.302679 9 6 0 -0.903489 -0.657800 -1.580189 10 1 0 -0.502806 -1.327923 -2.302746 11 1 0 1.883904 -2.498744 0.391756 12 1 0 1.877110 2.501032 0.399055 13 6 0 1.278064 -0.783702 1.646663 14 1 0 0.267064 -1.153192 1.774167 15 1 0 1.835251 -1.138651 2.507919 16 6 0 1.273773 0.780684 1.647907 17 1 0 0.260393 1.144401 1.772954 18 1 0 1.826285 1.137211 2.511488 19 6 0 -1.559287 -1.141591 -0.327922 20 6 0 -1.561791 1.140014 -0.327899 21 8 0 -1.934234 -0.001228 0.377497 22 8 0 -1.754184 -2.241887 0.072296 23 8 0 -1.759111 2.239831 0.072411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320413 0.000000 3 C 2.437588 2.851452 0.000000 4 C 1.472363 2.437597 1.320409 0.000000 5 H 1.073300 2.083461 3.376306 2.190147 0.000000 6 H 2.190149 3.376313 2.083464 1.073302 2.475459 7 C 3.460531 3.510683 4.009517 3.729480 3.800434 8 H 3.434815 3.617473 4.544787 3.962698 3.467821 9 C 3.729827 4.008901 3.510048 3.459994 4.207459 10 H 3.963378 4.544437 3.615281 3.433697 4.313718 11 H 3.421125 3.925661 1.074326 2.083892 4.267135 12 H 2.083888 1.074325 3.925663 3.421125 2.414873 13 C 2.924536 2.600404 1.517008 2.499924 3.996387 14 H 3.701874 3.331528 2.130848 3.211942 4.753685 15 H 3.659238 3.310604 2.115994 3.169163 4.703390 16 C 2.499963 1.517023 2.600412 2.924589 3.478350 17 H 3.210696 2.130854 3.329406 3.699602 4.110101 18 H 3.170690 2.116138 3.312775 3.661785 4.062976 19 C 4.396941 4.355521 3.532173 3.997055 5.127499 20 C 3.996878 3.531740 4.357825 4.397395 4.542952 21 O 4.506838 4.071862 4.074054 4.507498 5.257016 22 O 5.160350 5.174570 3.743239 4.476049 5.961433 23 O 4.475825 3.743438 5.177623 5.161031 4.943178 6 7 8 9 10 6 H 0.000000 7 C 4.205898 0.000000 8 H 4.311189 1.063819 0.000000 9 C 3.799480 1.315504 2.150940 0.000000 10 H 3.466392 2.150941 2.656653 1.063815 0.000000 11 H 2.414889 4.650705 5.255435 3.879072 3.785175 12 H 4.267128 3.880044 3.788313 4.650521 5.255913 13 C 3.478317 4.153956 4.820932 3.897127 4.366407 14 H 4.111127 3.988022 4.835052 3.587103 4.152644 15 H 4.061642 5.239054 5.891497 4.944142 5.352087 16 C 3.996456 3.896426 4.367369 4.150940 4.817688 17 H 4.750996 3.583032 4.151098 3.980717 4.827649 18 H 4.706430 4.942758 5.352654 5.235985 5.888837 19 C 4.543445 2.287739 3.333504 1.494087 2.247399 20 C 5.126995 1.494072 2.247388 2.287734 3.333494 21 O 5.257502 2.307832 3.315556 2.307825 3.315541 22 O 4.944402 3.443759 4.466383 2.442073 2.835860 23 O 5.960876 2.442079 2.835889 3.443754 4.466380 11 12 13 14 15 11 H 0.000000 12 H 4.999785 0.000000 13 C 2.209797 3.564387 0.000000 14 H 2.517089 4.223332 1.083928 0.000000 15 H 2.516021 4.206703 1.085453 1.731419 0.000000 16 C 3.564382 2.209806 1.564393 2.183869 2.176862 17 H 4.220900 2.518297 2.183846 2.297603 2.869264 18 H 4.209127 2.514948 2.176781 2.867187 2.275883 19 C 3.770327 5.060239 3.475289 2.784686 4.423222 20 C 5.062734 3.769201 3.957822 3.608627 4.977356 21 O 4.562452 4.559398 3.541456 2.850163 4.476768 22 O 3.661108 5.982335 3.714762 2.857807 4.475871 23 O 5.985618 3.660195 4.565572 4.302786 5.501389 16 17 18 19 20 16 C 0.000000 17 H 1.083912 0.000000 18 H 1.085427 1.731329 0.000000 19 C 3.952882 3.598705 4.971648 0.000000 20 C 3.474673 2.781000 4.420542 2.281607 0.000000 21 O 3.537886 2.841857 4.471182 1.392348 1.392383 22 O 4.559277 4.291584 5.494335 1.186933 3.410927 23 O 3.716138 2.858358 4.474363 3.410896 1.186921 21 22 23 21 O 0.000000 22 O 2.268506 0.000000 23 O 2.268499 4.481720 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): 1.0857033 0.7147819 0.5959418 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 779.0695158202 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= 0.000024 -0.000003 0.000206 Rot= 1.000000 -0.000001 -0.000091 -0.000001 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) = -605.646347354 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 6.62D-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 3.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.30D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.82D-09 2.67D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.24D-11 1.72D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-13 9.43D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000092687 0.000010784 0.000284459 2 6 0.000480194 -0.000006216 0.000463603 3 6 0.000475626 0.000002743 0.000454552 4 6 0.000086039 -0.000010032 0.000277438 5 1 -0.000014361 -0.000000590 0.000016961 6 1 -0.000016048 0.000001152 0.000016100 7 6 -0.001284225 0.000021344 -0.000840077 8 1 -0.000175773 -0.000016866 -0.000072717 9 6 -0.001281477 -0.000022553 -0.000836973 10 1 -0.000175189 0.000016235 -0.000072455 11 1 0.000044893 -0.000000254 0.000041336 12 1 0.000045973 -0.000000141 0.000042822 13 6 0.000725725 -0.000006243 0.000588669 14 1 0.000064396 0.000002511 0.000059647 15 1 0.000070291 -0.000001893 0.000041008 16 6 0.000706903 -0.000003109 0.000584011 17 1 0.000061365 -0.000005092 0.000056395 18 1 0.000065887 0.000002739 0.000042433 19 6 -0.000256354 -0.000008480 -0.000310532 20 6 -0.000260926 0.000011992 -0.000315588 21 8 0.000449824 0.000004632 -0.000058352 22 8 0.000052737 0.000020614 -0.000225350 23 8 0.000041811 -0.000013277 -0.000237393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284225 RMS 0.000345196 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 = 0.000000053 at pt 43 Maximum DWI gradient std dev = 0.009948784 at pt 143 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 = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 10.09912 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408125 0.739541 -0.576202 2 6 0 1.885245 1.426851 0.422574 3 6 0 1.889299 -1.424671 0.418385 4 6 0 2.409720 -0.732956 -0.578626 5 1 0 2.844597 1.242916 -1.417665 6 1 0 2.846537 -1.232612 -1.422128 7 6 0 -0.923002 0.657697 -1.592201 8 1 0 -0.532517 1.328761 -2.319566 9 6 0 -0.921538 -0.657809 -1.592192 10 1 0 -0.529563 -1.328016 -2.319540 11 1 0 1.891086 -2.498811 0.398668 12 1 0 1.884503 2.501048 0.406253 13 6 0 1.288143 -0.783789 1.654984 14 1 0 0.277088 -1.152864 1.784218 15 1 0 1.847143 -1.138971 2.514963 16 6 0 1.283557 0.780632 1.656151 17 1 0 0.269924 1.143575 1.782379 18 1 0 1.837299 1.137677 2.518719 19 6 0 -1.562736 -1.141569 -0.332173 20 6 0 -1.565312 1.140050 -0.332229 21 8 0 -1.929346 -0.001178 0.377460 22 8 0 -1.753446 -2.241841 0.070021 23 8 0 -1.758501 2.239865 0.069995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320360 0.000000 3 C 2.437663 2.851529 0.000000 4 C 1.472501 2.437672 1.320356 0.000000 5 H 1.073292 2.083427 3.376344 2.190246 0.000000 6 H 2.190248 3.376352 2.083430 1.073294 2.475533 7 C 3.483584 3.540786 4.035809 3.750771 3.816771 8 H 3.468988 3.657120 4.576348 3.992281 3.496526 9 C 3.751197 4.035235 3.539959 3.482850 4.222202 10 H 3.992998 4.576001 3.654651 3.467602 4.336822 11 H 3.421203 3.925740 1.074322 2.083825 4.267174 12 H 2.083819 1.074321 3.925741 3.421202 2.414819 13 C 2.924565 2.600441 1.517002 2.499906 3.996405 14 H 3.700554 3.330942 2.130400 3.210526 4.752255 15 H 3.660438 3.311040 2.116374 3.170431 4.704664 16 C 2.499948 1.517017 2.600452 2.924624 3.478347 17 H 3.209058 2.130394 3.328475 3.697898 4.108418 18 H 3.172205 2.116541 3.313568 3.663397 4.064584 19 C 4.400666 4.365203 3.544014 4.001014 5.127246 20 C 4.001016 3.543773 4.367557 4.401107 4.542692 21 O 4.502421 4.073378 4.075545 4.503010 5.249836 22 O 5.159934 5.179158 3.749496 4.475425 5.958082 23 O 4.475412 3.749959 5.182341 5.160663 4.939185 6 7 8 9 10 6 H 0.000000 7 C 4.220380 0.000000 8 H 4.334055 1.063891 0.000000 9 C 3.815456 1.315506 2.151015 0.000000 10 H 3.494639 2.151016 2.656778 1.063887 0.000000 11 H 2.414838 4.673991 5.283271 3.906874 3.823475 12 H 4.267166 3.908177 3.827053 4.673973 5.283881 13 C 3.478311 4.184644 4.855380 3.929722 4.404211 14 H 4.109633 4.014792 4.863637 3.616895 4.185953 15 H 4.063034 5.269773 5.926647 4.976528 5.390445 16 C 3.996481 3.928843 4.405099 4.181302 4.851796 17 H 4.749113 3.612055 4.183797 4.006532 4.855274 18 H 4.708196 4.974867 5.390876 5.266359 5.923718 19 C 4.542904 2.287857 3.333708 1.494258 2.247629 20 C 5.126579 1.494241 2.247617 2.287848 3.333696 21 O 5.250143 2.307901 3.315692 2.307894 3.315675 22 O 4.940131 3.443826 4.466541 2.442168 2.836013 23 O 5.957424 2.442174 2.836044 3.443819 4.466536 11 12 13 14 15 11 H 0.000000 12 H 4.999870 0.000000 13 C 2.209790 3.564426 0.000000 14 H 2.517204 4.222991 1.084044 0.000000 15 H 2.515910 4.206874 1.085449 1.731836 0.000000 16 C 3.564422 2.209800 1.564429 2.183527 2.177168 17 H 4.220166 2.518596 2.183514 2.296451 2.869550 18 H 4.209698 2.514662 2.177072 2.867112 2.276672 19 C 3.782211 5.069260 3.493467 2.804317 4.442237 20 C 5.071707 3.781388 3.973962 3.623706 4.994526 21 O 4.564464 4.561514 3.549195 2.858969 4.486130 22 O 3.668332 5.986880 3.726833 2.871831 4.489801 23 O 5.990206 3.667801 4.575666 4.311937 5.513173 16 17 18 19 20 16 C 0.000000 17 H 1.084026 0.000000 18 H 1.085419 1.731732 0.000000 19 C 3.968586 3.612736 4.988265 0.000000 20 C 3.492691 2.799941 4.439107 2.281621 0.000000 21 O 3.545282 2.849745 4.479911 1.392292 1.392329 22 O 4.568867 4.299679 5.505517 1.186899 3.410922 23 O 3.728186 2.872041 4.487856 3.410889 1.186887 21 22 23 21 O 0.000000 22 O 2.268487 0.000000 23 O 2.268479 4.481710 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): 1.0836622 0.7106340 0.5936590 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 778.0939975226 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= -0.000015 -0.000004 0.000205 Rot= 1.000000 -0.000001 -0.000092 -0.000001 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) = -605.646583603 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 6.63D-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 3.32D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.82D-09 2.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.35D-11 1.76D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.94D-13 9.52D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-15 9.50D-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 0.000059756 0.000009913 0.000263670 2 6 0.000409502 -0.000006967 0.000422286 3 6 0.000403290 0.000003102 0.000412205 4 6 0.000051534 -0.000009185 0.000255676 5 1 -0.000015494 -0.000000627 0.000016252 6 1 -0.000017555 0.000001271 0.000015326 7 6 -0.001188789 0.000022546 -0.000771151 8 1 -0.000166548 -0.000018332 -0.000062377 9 6 -0.001185678 -0.000023652 -0.000767755 10 1 -0.000165872 0.000017633 -0.000062139 11 1 0.000037694 -0.000000285 0.000037145 12 1 0.000039086 -0.000000161 0.000038807 13 6 0.000644892 -0.000006466 0.000540800 14 1 0.000058088 0.000001956 0.000056014 15 1 0.000063746 -0.000001387 0.000036582 16 6 0.000623288 -0.000003694 0.000535113 17 1 0.000054472 -0.000004826 0.000052202 18 1 0.000058716 0.000002475 0.000038338 19 6 -0.000207454 -0.000008397 -0.000284247 20 6 -0.000212650 0.000012176 -0.000289749 21 8 0.000487354 0.000005006 -0.000053252 22 8 0.000090515 0.000021057 -0.000208347 23 8 0.000078105 -0.000013156 -0.000221398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188789 RMS 0.000316261 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 = 0.000000053 at pt 47 Maximum DWI gradient std dev = 0.011655917 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 = 0.28052 NET REACTION COORDINATE UP TO THIS POINT = 10.37964 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408877 0.739611 -0.572269 2 6 0 1.891207 1.426850 0.429200 3 6 0 1.895148 -1.424735 0.424833 4 6 0 2.410324 -0.733014 -0.574829 5 1 0 2.841986 1.242990 -1.415455 6 1 0 2.843542 -1.232608 -1.420212 7 6 0 -0.941276 0.657691 -1.604314 8 1 0 -0.559980 1.328787 -2.336607 9 6 0 -0.939759 -0.657819 -1.604251 10 1 0 -0.556918 -1.328109 -2.336470 11 1 0 1.897621 -2.498875 0.405442 12 1 0 1.891334 2.501051 0.413383 13 6 0 1.297898 -0.783886 1.663330 14 1 0 0.286861 -1.152613 1.794558 15 1 0 1.858947 -1.139238 2.521900 16 6 0 1.292938 0.780564 1.664396 17 1 0 0.279070 1.142710 1.791909 18 1 0 1.847983 1.138146 2.525893 19 6 0 -1.565752 -1.141543 -0.336405 20 6 0 -1.568417 1.140093 -0.336556 21 8 0 -1.923613 -0.001119 0.377527 22 8 0 -1.752186 -2.241793 0.067754 23 8 0 -1.757399 2.239910 0.067559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320310 0.000000 3 C 2.437729 2.851590 0.000000 4 C 1.472627 2.437738 1.320306 0.000000 5 H 1.073284 2.083396 3.376376 2.190337 0.000000 6 H 2.190339 3.376386 2.083400 1.073287 2.475603 7 C 3.506474 3.570679 4.061925 3.771885 3.832926 8 H 3.503445 3.696975 4.608154 4.022137 3.525515 9 C 3.772421 4.061420 3.569599 3.505483 4.236781 10 H 4.022911 4.607824 3.694152 3.501720 4.360203 11 H 3.421271 3.925802 1.074319 2.083762 4.267207 12 H 2.083754 1.074318 3.925804 3.421270 2.414768 13 C 2.924589 2.600470 1.516994 2.499887 3.996417 14 H 3.699369 3.330429 2.129973 3.209229 4.750975 15 H 3.661472 3.311380 2.116721 3.171556 4.705756 16 C 2.499933 1.517010 2.600484 2.924653 3.478343 17 H 3.207476 2.129952 3.327518 3.696218 4.106796 18 H 3.173648 2.116918 3.314369 3.664962 4.066111 19 C 4.403640 4.374169 3.554927 4.004112 5.126256 20 C 4.004349 3.554941 4.376567 4.404052 4.541615 21 O 4.496806 4.073649 4.075765 4.497295 5.241520 22 O 5.158764 5.183039 3.754748 4.473903 5.953993 23 O 4.474164 3.755553 5.186364 5.159540 4.934322 6 7 8 9 10 6 H 0.000000 7 C 4.234615 0.000000 8 H 4.357118 1.063960 0.000000 9 C 3.831137 1.315510 2.151089 0.000000 10 H 3.523035 2.151089 2.656898 1.063956 0.000000 11 H 2.414791 4.697059 5.311275 3.934346 3.861805 12 H 4.267198 3.936084 3.865952 4.697274 5.312071 13 C 3.478304 4.215393 4.890255 3.962333 4.442400 14 H 4.108255 4.042011 4.892955 3.647097 4.219971 15 H 4.064282 5.300552 5.962168 5.008956 5.429166 16 C 3.996503 3.961222 4.443183 4.211642 4.886246 17 H 4.747248 3.641266 4.217021 4.032536 4.883373 18 H 4.709921 5.006937 5.429414 5.296705 5.958905 19 C 4.541453 2.287969 3.333904 1.494419 2.247846 20 C 5.125367 1.494399 2.247833 2.287957 3.333887 21 O 5.241583 2.307966 3.315821 2.307957 3.315801 22 O 4.934897 3.443892 4.466693 2.442255 2.836155 23 O 5.953193 2.442261 2.836190 3.443881 4.466685 11 12 13 14 15 11 H 0.000000 12 H 4.999937 0.000000 13 C 2.209782 3.564455 0.000000 14 H 2.517262 4.222705 1.084147 0.000000 15 H 2.515850 4.206970 1.085447 1.732241 0.000000 16 C 3.564454 2.209793 1.564458 2.183188 2.177458 17 H 4.219376 2.518892 2.183189 2.295338 2.869876 18 H 4.210309 2.514376 2.177342 2.866973 2.277415 19 C 3.793104 5.077609 3.511032 2.823703 4.460771 20 C 5.079967 3.792689 3.989611 3.638709 5.011282 21 O 4.565238 4.562451 3.555861 2.867074 4.494598 22 O 3.674400 5.990765 3.738230 2.885460 4.503192 23 O 5.994116 3.674376 4.585266 4.320965 5.524527 16 17 18 19 20 16 C 0.000000 17 H 1.084129 0.000000 18 H 1.085411 1.732121 0.000000 19 C 3.983693 3.626416 5.004330 0.000000 20 C 3.510046 2.818435 4.457063 2.281637 0.000000 21 O 3.551516 2.856683 4.487577 1.392239 1.392280 22 O 4.577848 4.307386 5.516127 1.186867 3.410922 23 O 3.739537 2.885210 4.500675 3.410886 1.186854 21 22 23 21 O 0.000000 22 O 2.268472 0.000000 23 O 2.268462 4.481706 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): 1.0816949 0.7067425 0.5915204 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 777.1724975743 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= -0.000060 -0.000005 0.000203 Rot= 1.000000 -0.000001 -0.000092 -0.000001 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) = -605.646799980 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 6.65D-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 3.25D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.14D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.81D-09 2.73D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.46D-11 1.79D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-13 9.75D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.05D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000028259 0.000009222 0.000244018 2 6 0.000345114 -0.000007596 0.000384921 3 6 0.000336761 0.000003283 0.000373532 4 6 0.000017999 -0.000008488 0.000234773 5 1 -0.000016597 -0.000000642 0.000015545 6 1 -0.000019145 0.000001399 0.000014546 7 6 -0.001101241 0.000023850 -0.000707749 8 1 -0.000158028 -0.000019863 -0.000052444 9 6 -0.001097683 -0.000024892 -0.000703987 10 1 -0.000157237 0.000019069 -0.000052239 11 1 0.000031150 -0.000000315 0.000033368 12 1 0.000032948 -0.000000189 0.000035253 13 6 0.000570414 -0.000006833 0.000496931 14 1 0.000052326 0.000001420 0.000052598 15 1 0.000057639 -0.000000884 0.000032470 16 6 0.000545219 -0.000004309 0.000489913 17 1 0.000047936 -0.000004651 0.000048068 18 1 0.000051813 0.000002293 0.000034674 19 6 -0.000162262 -0.000008526 -0.000260174 20 6 -0.000168210 0.000012603 -0.000266224 21 8 0.000519725 0.000005462 -0.000051307 22 8 0.000128636 0.000022007 -0.000191107 23 8 0.000114465 -0.000013419 -0.000205380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101241 RMS 0.000290334 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 = 0.000000050 at pt 47 Maximum DWI gradient std dev = 0.013638680 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 = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 10.66016 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409159 0.739676 -0.568310 2 6 0 1.896636 1.426835 0.435797 3 6 0 1.900413 -1.424798 0.431205 4 6 0 2.410402 -0.733065 -0.571043 5 1 0 2.838906 1.243068 -1.413197 6 1 0 2.839944 -1.232594 -1.418329 7 6 0 -0.959718 0.657685 -1.616477 8 1 0 -0.588049 1.328807 -2.353773 9 6 0 -0.958133 -0.657830 -1.616346 10 1 0 -0.584853 -1.328203 -2.353502 11 1 0 1.903445 -2.498938 0.412066 12 1 0 1.897576 2.501039 0.420454 13 6 0 1.307278 -0.783995 1.671691 14 1 0 0.296344 -1.152457 1.805190 15 1 0 1.870631 -1.139445 2.528711 16 6 0 1.301840 0.780478 1.672621 17 1 0 0.287746 1.141785 1.801477 18 1 0 1.858219 1.138633 2.533010 19 6 0 -1.568284 -1.141510 -0.340608 20 6 0 -1.571061 1.140143 -0.340874 21 8 0 -1.916995 -0.001050 0.377683 22 8 0 -1.750317 -2.241739 0.065521 23 8 0 -1.755728 2.239966 0.065124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320264 0.000000 3 C 2.437786 2.851639 0.000000 4 C 1.472744 2.437796 1.320260 0.000000 5 H 1.073276 2.083368 3.376403 2.190420 0.000000 6 H 2.190424 3.376414 2.083372 1.073280 2.475667 7 C 3.529123 3.600302 4.087797 3.792733 3.848836 8 H 3.538109 3.736973 4.640138 4.052179 3.554723 9 C 3.793423 4.087398 3.598887 3.527796 4.251139 10 H 4.053041 4.639850 3.733694 3.535944 4.383804 11 H 3.421331 3.925851 1.074315 2.083703 4.267234 12 H 2.083693 1.074315 3.925853 3.421329 2.414720 13 C 2.924606 2.600489 1.516985 2.499867 3.996424 14 H 3.698332 3.330003 2.129563 3.208055 4.749861 15 H 3.662328 3.311609 2.117036 3.172534 4.706651 16 C 2.499918 1.517001 2.600508 2.924680 3.478338 17 H 3.205929 2.129522 3.326513 3.694535 4.105217 18 H 3.175041 2.117271 3.315198 3.666511 4.067580 19 C 4.405765 4.382337 3.564801 4.006230 5.124450 20 C 4.006776 3.565156 4.384764 4.406125 4.539635 21 O 4.489899 4.072593 4.074620 4.490245 5.231987 22 O 5.156725 5.186116 3.758848 4.471341 5.949072 23 O 4.471957 3.760100 5.189593 5.157545 4.928479 6 7 8 9 10 6 H 0.000000 7 C 4.248511 0.000000 8 H 4.380293 1.064025 0.000000 9 C 3.846421 1.315516 2.151159 0.000000 10 H 3.551467 2.151159 2.657012 1.064020 0.000000 11 H 2.414748 4.719848 5.339386 3.961410 3.900079 12 H 4.267224 3.963732 3.904971 4.720390 5.340448 13 C 3.478295 4.246146 4.925501 3.994896 4.480905 14 H 4.106994 4.069657 4.922986 3.677673 4.254658 15 H 4.065387 5.331335 5.998002 5.041365 5.468184 16 C 3.996523 3.993480 4.481539 4.241876 4.920957 17 H 4.745371 3.670548 4.250658 4.058613 4.911835 18 H 4.711643 5.038880 5.468184 5.326938 5.994321 19 C 4.538971 2.288077 3.334091 1.494570 2.248051 20 C 5.123257 1.494546 2.248037 2.288060 3.334069 21 O 5.231714 2.308027 3.315942 2.308015 3.315919 22 O 4.928557 3.443954 4.466838 2.442335 2.836288 23 O 5.948068 2.442341 2.836327 3.443940 4.466827 11 12 13 14 15 11 H 0.000000 12 H 4.999988 0.000000 13 C 2.209774 3.564477 0.000000 14 H 2.517256 4.222496 1.084240 0.000000 15 H 2.515847 4.206970 1.085446 1.732638 0.000000 16 C 3.564477 2.209786 1.564483 2.182851 2.177732 17 H 4.218509 2.519196 2.182869 2.294262 2.870262 18 H 4.210982 2.514078 2.177591 2.866753 2.278116 19 C 3.802899 5.085231 3.527893 2.842781 4.478743 20 C 5.087439 3.803038 4.004693 3.653602 5.027553 21 O 4.564690 4.562152 3.561376 2.874436 4.502108 22 O 3.679161 5.993917 3.748825 2.898586 4.515929 23 O 5.997261 3.679816 4.594280 4.329823 5.535356 16 17 18 19 20 16 C 0.000000 17 H 1.084221 0.000000 18 H 1.085404 1.732494 0.000000 19 C 3.998093 3.639617 5.019727 0.000000 20 C 3.526625 2.836342 4.474279 2.281655 0.000000 21 O 3.556480 2.862541 4.494057 1.392190 1.392235 22 O 4.586090 4.314565 5.526024 1.186836 3.410926 23 O 3.750050 2.897708 4.512650 3.410885 1.186822 21 22 23 21 O 0.000000 22 O 2.268461 0.000000 23 O 2.268448 4.481708 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): 1.0798080 0.7031360 0.5895464 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 776.3111676373 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= -0.000108 -0.000006 0.000200 Rot= 1.000000 -0.000001 -0.000093 -0.000001 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) = -605.646998489 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 6.67D-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 3.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.23D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.80D-09 2.75D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.55D-11 1.82D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-13 1.00D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-15 1.02D-08. 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 -0.000001484 0.000008686 0.000225644 2 6 0.000286736 -0.000008145 0.000351270 3 6 0.000275550 0.000003306 0.000338194 4 6 -0.000014427 -0.000007904 0.000214766 5 1 -0.000017624 -0.000000630 0.000014852 6 1 -0.000020816 0.000001542 0.000013769 7 6 -0.001021224 0.000025238 -0.000649457 8 1 -0.000150191 -0.000021447 -0.000042919 9 6 -0.001017106 -0.000026266 -0.000645231 10 1 -0.000149255 0.000020522 -0.000042762 11 1 0.000025173 -0.000000346 0.000029948 12 1 0.000027507 -0.000000228 0.000032121 13 6 0.000502326 -0.000007367 0.000456963 14 1 0.000047153 0.000000888 0.000049462 15 1 0.000052024 -0.000000358 0.000028613 16 6 0.000472435 -0.000004996 0.000448201 17 1 0.000041727 -0.000004578 0.000043995 18 1 0.000045174 0.000002202 0.000031431 19 6 -0.000120592 -0.000008867 -0.000238142 20 6 -0.000127468 0.000013282 -0.000244879 21 8 0.000547662 0.000006029 -0.000051897 22 8 0.000166514 0.000023435 -0.000174081 23 8 0.000150207 -0.000013999 -0.000189863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021224 RMS 0.000267357 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 = 0.000000045 at pt 47 Maximum DWI gradient std dev = 0.015908693 at pt 143 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 = 0.28050 NET REACTION COORDINATE UP TO THIS POINT = 10.94066 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408919 0.739737 -0.564338 2 6 0 1.901488 1.426806 0.442357 3 6 0 1.905025 -1.424863 0.437480 4 6 0 2.409881 -0.733111 -0.567294 5 1 0 2.835324 1.243152 -1.410895 6 1 0 2.835657 -1.232570 -1.416512 7 6 0 -0.978298 0.657680 -1.628664 8 1 0 -0.616695 1.328817 -2.371022 9 6 0 -0.976628 -0.657841 -1.628452 10 1 0 -0.613328 -1.328301 -2.370587 11 1 0 1.908487 -2.499003 0.418514 12 1 0 1.903207 2.501013 0.427474 13 6 0 1.316238 -0.784119 1.680054 14 1 0 0.305502 -1.152423 1.816127 15 1 0 1.882178 -1.139574 2.535368 16 6 0 1.310177 0.780369 1.680798 17 1 0 0.295848 1.140774 1.810999 18 1 0 1.867866 1.139154 2.540065 19 6 0 -1.570283 -1.141470 -0.344769 20 6 0 -1.573201 1.140203 -0.345176 21 8 0 -1.909457 -0.000967 0.377918 22 8 0 -1.747754 -2.241675 0.063350 23 8 0 -1.753415 2.240034 0.062707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320222 0.000000 3 C 2.437836 2.851675 0.000000 4 C 1.472851 2.437847 1.320217 0.000000 5 H 1.073269 2.083343 3.376426 2.190497 0.000000 6 H 2.190502 3.376440 2.083349 1.073273 2.475728 7 C 3.551445 3.629580 4.113330 3.813209 3.864442 8 H 3.572879 3.777029 4.672206 4.082297 3.584078 9 C 3.814117 4.113096 3.627715 3.549671 4.265218 10 H 4.083294 4.671998 3.773151 3.570142 4.407559 11 H 3.421383 3.925887 1.074313 2.083648 4.267257 12 H 2.083634 1.074312 3.925890 3.421380 2.414675 13 C 2.924618 2.600501 1.516975 2.499846 3.996426 14 H 3.697465 3.329691 2.129169 3.207012 4.748942 15 H 3.662983 3.311702 2.117320 3.173356 4.707319 16 C 2.499904 1.516992 2.600525 2.924703 3.478333 17 H 3.204392 2.129102 3.325432 3.692812 4.103659 18 H 3.176412 2.117606 3.316086 3.668083 4.069014 19 C 4.406949 4.389624 3.573512 4.007241 5.121759 20 C 4.008202 3.574327 4.392057 4.407219 4.536678 21 O 4.481614 4.070135 4.072014 4.481757 5.221172 22 O 5.153712 5.188292 3.761642 4.467596 5.943234 23 O 4.468680 3.763481 5.191927 5.154564 4.921565 6 7 8 9 10 6 H 0.000000 7 C 4.261960 0.000000 8 H 4.403467 1.064085 0.000000 9 C 3.861184 1.315522 2.151226 0.000000 10 H 3.579793 2.151225 2.657120 1.064080 0.000000 11 H 2.414709 4.742268 5.367519 3.987961 3.938169 12 H 4.267246 3.991072 3.944050 4.743274 5.368961 13 C 3.478285 4.276833 4.961043 4.027331 4.519630 14 H 4.105857 4.097707 4.953707 3.708584 4.289960 15 H 4.066341 5.362052 6.034068 5.073680 5.507410 16 C 3.996541 4.025507 4.520052 4.271892 4.955813 17 H 4.743440 3.699745 4.284553 4.084610 4.940506 18 H 4.713406 5.070579 5.507067 5.356946 6.029856 19 C 4.535332 2.288181 3.334269 1.494712 2.248245 20 C 5.120140 1.494684 2.248228 2.288156 3.334240 21 O 5.220434 2.308082 3.316056 2.308067 3.316028 22 O 4.920970 3.444014 4.466977 2.442409 2.836411 23 O 5.941940 2.442415 2.836457 3.443995 4.466960 11 12 13 14 15 11 H 0.000000 12 H 5.000027 0.000000 13 C 2.209766 3.564490 0.000000 14 H 2.517172 4.222395 1.084320 0.000000 15 H 2.515911 4.206844 1.085448 1.733026 0.000000 16 C 3.564494 2.209778 1.564501 2.182515 2.177994 17 H 4.217534 2.519523 2.182557 2.293224 2.870739 18 H 4.211747 2.513752 2.177818 2.866425 2.278778 19 C 3.811474 5.092070 3.543954 2.861496 4.496074 20 C 5.094034 3.812375 4.019133 3.668363 5.043268 21 O 4.562732 4.560567 3.565669 2.881032 4.508605 22 O 3.682452 5.996266 3.758490 2.911109 4.527903 23 O 5.999549 3.684026 4.602617 4.338477 5.545569 16 17 18 19 20 16 C 0.000000 17 H 1.084300 0.000000 18 H 1.085396 1.732853 0.000000 19 C 4.011663 3.652180 5.034320 0.000000 20 C 3.542304 2.853495 4.490608 2.281674 0.000000 21 O 3.560060 2.867171 4.499215 1.392143 1.392193 22 O 4.593456 4.321059 5.535055 1.186807 3.410933 23 O 3.759579 2.909360 4.523595 3.410886 1.186792 21 22 23 21 O 0.000000 22 O 2.268452 0.000000 23 O 2.268435 4.481713 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): 1.0780101 0.6998440 0.5877579 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 775.5165553625 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= -0.000161 -0.000007 0.000197 Rot= 1.000000 -0.000001 -0.000093 -0.000001 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) = -605.647181090 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 6.70D-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= 1.21D-02 3.01D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.79D-09 2.78D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.65D-11 1.86D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.23D-13 1.02D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-15 1.06D-08. 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 -0.000029135 0.000008286 0.000208687 2 6 0.000234186 -0.000008648 0.000321157 3 6 0.000219188 0.000003177 0.000305877 4 6 -0.000045660 -0.000007395 0.000195646 5 1 -0.000018519 -0.000000582 0.000014179 6 1 -0.000022575 0.000001712 0.000013004 7 6 -0.000948395 0.000026671 -0.000595917 8 1 -0.000143004 -0.000023061 -0.000033823 9 6 -0.000943565 -0.000027753 -0.000591093 10 1 -0.000141882 0.000021957 -0.000033735 11 1 0.000019681 -0.000000376 0.000026834 12 1 0.000022735 -0.000000281 0.000029384 13 6 0.000440720 -0.000008101 0.000420829 14 1 0.000042637 0.000000347 0.000046669 15 1 0.000046954 0.000000227 0.000024937 16 6 0.000404602 -0.000005807 0.000409749 17 1 0.000035804 -0.000004627 0.000039966 18 1 0.000038768 0.000002212 0.000028607 19 6 -0.000082275 -0.000009406 -0.000217986 20 6 -0.000090316 0.000014210 -0.000225597 21 8 0.000571800 0.000006743 -0.000054434 22 8 0.000203601 0.000025309 -0.000157629 23 8 0.000184649 -0.000014811 -0.000175311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948395 RMS 0.000247262 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 = 0.000000044 at pt 63 Maximum DWI gradient std dev = 0.018457141 at pt 143 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 = 0.28049 NET REACTION COORDINATE UP TO THIS POINT = 11.22115 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408114 0.739795 -0.560366 2 6 0 1.905724 1.426762 0.448873 3 6 0 1.908912 -1.424933 0.443627 4 6 0 2.408685 -0.733151 -0.563612 5 1 0 2.831225 1.243245 -1.408545 6 1 0 2.830588 -1.232532 -1.414800 7 6 0 -0.996977 0.657673 -1.640841 8 1 0 -0.645867 1.328815 -2.388296 9 6 0 -0.995197 -0.657855 -1.640528 10 1 0 -0.642282 -1.328402 -2.387658 11 1 0 1.912658 -2.499070 0.424749 12 1 0 1.908218 2.500972 0.434451 13 6 0 1.324736 -0.784265 1.688401 14 1 0 0.314316 -1.152547 1.827397 15 1 0 1.893595 -1.139601 2.541831 16 6 0 1.317852 0.780233 1.688890 17 1 0 0.303260 1.139640 1.820362 18 1 0 1.876754 1.139735 2.547058 19 6 0 -1.571696 -1.141420 -0.348871 20 6 0 -1.574793 1.140273 -0.349452 21 8 0 -1.900974 -0.000868 0.378216 22 8 0 -1.744422 -2.241599 0.061268 23 8 0 -1.750396 2.240116 0.060323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320183 0.000000 3 C 2.437879 2.851702 0.000000 4 C 1.472950 2.437892 1.320177 0.000000 5 H 1.073262 2.083322 3.376444 2.190568 0.000000 6 H 2.190574 3.376462 2.083329 1.073268 2.475785 7 C 3.573348 3.658424 4.138411 3.833190 3.879689 8 H 3.607641 3.817032 4.704233 4.112355 3.613503 9 C 3.834410 4.138425 3.655948 3.570970 4.278960 10 H 4.113557 4.704165 3.812359 3.604146 4.431397 11 H 3.421430 3.925913 1.074310 2.083596 4.267277 12 H 2.083579 1.074309 3.925915 3.421424 2.414633 13 C 2.924624 2.600504 1.516964 2.499825 3.996421 14 H 3.696805 3.329526 2.128790 3.206120 4.748260 15 H 3.663398 3.311622 2.117571 3.174003 4.707714 16 C 2.499892 1.516982 2.600536 2.924725 3.478330 17 H 3.202835 2.128688 3.324236 3.691001 4.102094 18 H 3.177795 2.117925 3.317073 3.669730 4.070444 19 C 4.407106 4.395953 3.580930 4.007022 5.118129 20 C 4.008543 3.582373 4.398347 4.407230 4.532690 21 O 4.471886 4.066211 4.067858 4.471738 5.209035 22 O 5.149631 5.189477 3.762976 4.462532 5.936416 23 O 4.464239 3.765598 5.193269 5.150492 4.913510 6 7 8 9 10 6 H 0.000000 7 C 4.274835 0.000000 8 H 4.426503 1.064142 0.000000 9 C 3.875285 1.315530 2.151290 0.000000 10 H 3.607834 2.151288 2.657220 1.064136 0.000000 11 H 2.414675 4.764207 5.395552 4.013858 3.975904 12 H 4.267264 4.018051 3.983114 4.765872 5.397541 13 C 3.478275 4.307364 4.996783 4.059536 4.558454 14 H 4.104859 4.126143 4.985095 3.739792 4.325817 15 H 4.067127 5.392619 6.070263 5.105812 5.546727 16 C 3.996559 4.057161 4.558572 4.301548 4.990663 17 H 4.741398 3.728650 4.318498 4.110321 4.969176 18 H 4.715269 5.101882 5.545907 5.386585 6.065366 19 C 4.530409 2.288280 3.334437 1.494845 2.248427 20 C 5.115911 1.494810 2.248407 2.288247 3.334399 21 O 5.207647 2.308133 3.316163 2.308114 3.316129 22 O 4.911996 3.444072 4.467107 2.442477 2.836527 23 O 5.934702 2.442483 2.836580 3.444047 4.467085 11 12 13 14 15 11 H 0.000000 12 H 5.000054 0.000000 13 C 2.209758 3.564495 0.000000 14 H 2.516991 4.222443 1.084390 0.000000 15 H 2.516060 4.206546 1.085452 1.733409 0.000000 16 C 3.564503 2.209771 1.564513 2.182180 2.178245 17 H 4.216409 2.519893 2.182254 2.292224 2.871345 18 H 4.212646 2.513377 2.178024 2.865952 2.279404 19 C 3.818694 5.098079 3.559123 2.879810 4.512693 20 C 5.099659 3.820651 4.032860 3.682992 5.058365 21 O 4.559273 4.557665 3.568684 2.886867 4.514056 22 O 3.684106 5.997751 3.767110 2.922951 4.539026 23 O 6.000888 3.686933 4.610201 4.346924 5.555091 16 17 18 19 20 16 C 0.000000 17 H 1.084368 0.000000 18 H 1.085387 1.733196 0.000000 19 C 4.024265 3.663914 5.047957 0.000000 20 C 3.556946 2.869700 4.505879 2.281695 0.000000 21 O 3.562139 2.870400 4.502897 1.392099 1.392156 22 O 4.599798 4.326683 5.543057 1.186779 3.410942 23 O 3.767975 2.919981 4.533311 3.410888 1.186763 21 22 23 21 O 0.000000 22 O 2.268444 0.000000 23 O 2.268422 4.481719 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): 1.0763116 0.6968960 0.5861750 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 774.7952906867 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= -0.000218 -0.000008 0.000193 Rot= 1.000000 -0.000002 -0.000093 -0.000002 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) = -605.647349692 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 6.75D-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 2.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.77D-09 2.80D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.74D-11 1.89D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-13 1.04D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000054319 0.000008004 0.000193294 2 6 0.000187397 -0.000009140 0.000294471 3 6 0.000167195 0.000002888 0.000276271 4 6 -0.000075701 -0.000006915 0.000177354 5 1 -0.000019213 -0.000000486 0.000013534 6 1 -0.000024444 0.000001922 0.000012254 7 6 -0.000882410 0.000028086 -0.000546819 8 1 -0.000136420 -0.000024671 -0.000025204 9 6 -0.000876659 -0.000029319 -0.000541220 10 1 -0.000135057 0.000023320 -0.000025212 11 1 0.000014587 -0.000000403 0.000023975 12 1 0.000018623 -0.000000355 0.000027025 13 6 0.000385775 -0.000009088 0.000388502 14 1 0.000038881 -0.000000222 0.000044292 15 1 0.000042489 0.000000922 0.000021344 16 6 0.000341289 -0.000006810 0.000374301 17 1 0.000030117 -0.000004831 0.000035938 18 1 0.000032537 0.000002338 0.000026209 19 6 -0.000047155 -0.000010108 -0.000199540 20 6 -0.000056685 0.000015370 -0.000208282 21 8 0.000592632 0.000007656 -0.000058376 22 8 0.000239415 0.000027586 -0.000141998 23 8 0.000217127 -0.000015746 -0.000162112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882410 RMS 0.000229958 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 = 0.000000036 at pt 63 Maximum DWI gradient std dev = 0.021246952 at pt 191 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 = 0.28048 NET REACTION COORDINATE UP TO THIS POINT = 11.50162 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406719 0.739853 -0.556404 2 6 0 1.909317 1.426702 0.455337 3 6 0 1.911998 -1.425010 0.449607 4 6 0 2.406740 -0.733183 -0.560036 5 1 0 2.826626 1.243351 -1.406136 6 1 0 2.824639 -1.232476 -1.413243 7 6 0 -1.015698 0.657665 -1.652958 8 1 0 -0.675490 1.328798 -2.405521 9 6 0 -1.013777 -0.657872 -1.652519 10 1 0 -0.671623 -1.328512 -2.404629 11 1 0 1.915859 -2.499144 0.430719 12 1 0 1.912618 2.500913 0.441400 13 6 0 1.332746 -0.784437 1.696715 14 1 0 0.322787 -1.152881 1.839051 15 1 0 1.904928 -1.139490 2.548047 16 6 0 1.324760 0.780063 1.696850 17 1 0 0.309846 1.138328 1.829413 18 1 0 1.884674 1.140410 2.553989 19 6 0 -1.572477 -1.141358 -0.352892 20 6 0 -1.575807 1.140356 -0.353692 21 8 0 -1.891537 -0.000748 0.378566 22 8 0 -1.740254 -2.241507 0.059302 23 8 0 -1.746630 2.240214 0.057981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320148 0.000000 3 C 2.437917 2.851719 0.000000 4 C 1.473040 2.437932 1.320142 0.000000 5 H 1.073256 2.083304 3.376460 2.190634 0.000000 6 H 2.190642 3.376482 2.083313 1.073264 2.475839 7 C 3.594736 3.686739 4.162899 3.852535 3.894535 8 H 3.642266 3.856854 4.736065 4.142188 3.642922 9 C 3.854204 4.163290 3.683421 3.591535 4.292324 10 H 4.143700 4.736228 3.851113 3.637754 4.455245 11 H 3.421470 3.925929 1.074307 2.083550 4.267295 12 H 2.083526 1.074307 3.925932 3.421463 2.414593 13 C 2.924623 2.600497 1.516952 2.499803 3.996409 14 H 3.696406 3.329563 2.128427 3.205406 4.747881 15 H 3.663515 3.311313 2.117787 3.174442 4.707762 16 C 2.499881 1.516972 2.600541 2.924745 3.478328 17 H 3.201216 2.128275 3.322869 3.689036 4.100487 18 H 3.179233 2.118233 3.318215 3.671520 4.071912 19 C 4.406174 4.401256 3.586925 4.005457 5.113538 20 C 4.007743 3.589235 4.403541 4.406065 4.527655 21 O 4.460679 4.060788 4.062074 4.460114 5.195575 22 O 5.144413 5.189602 3.762706 4.456028 5.928587 23 O 4.458571 3.766383 5.193534 5.145242 4.904288 6 7 8 9 10 6 H 0.000000 7 C 4.286991 0.000000 8 H 4.449229 1.064195 0.000000 9 C 3.888554 1.315538 2.151350 0.000000 10 H 3.635370 2.151347 2.657312 1.064188 0.000000 11 H 2.414647 4.785518 5.423328 4.038927 4.013059 12 H 4.267280 4.044618 4.022078 4.788131 5.426110 13 C 3.478264 4.337645 5.032605 4.091400 4.597231 14 H 4.104024 4.154967 5.017139 3.771273 4.362169 15 H 4.067718 5.422940 6.106459 5.137660 5.585995 16 C 3.996577 4.088269 4.596907 4.330668 5.025312 17 H 4.739168 3.756996 4.352221 4.135476 4.997568 18 H 4.717314 5.132603 5.584503 5.415676 6.100666 19 C 4.524077 2.288375 3.334598 1.494970 2.248598 20 C 5.110470 1.494927 2.248574 2.288330 3.334547 21 O 5.193269 2.308179 3.316263 2.308155 3.316221 22 O 4.901508 3.444127 4.467231 2.442539 2.836634 23 O 5.926261 2.442547 2.836699 3.444094 4.467201 11 12 13 14 15 11 H 0.000000 12 H 5.000070 0.000000 13 C 2.209749 3.564490 0.000000 14 H 2.516685 4.222701 1.084448 0.000000 15 H 2.516319 4.206014 1.085459 1.733789 0.000000 16 C 3.564505 2.209764 1.564520 2.181844 2.178490 17 H 4.215072 2.520337 2.181962 2.291266 2.872138 18 H 4.213741 2.512923 2.178206 2.865277 2.279998 19 C 3.824411 5.103227 3.573318 2.897719 4.528554 20 C 5.104213 3.827844 4.045822 3.697528 5.072800 21 O 4.554225 4.553444 3.570390 2.891999 4.518465 22 O 3.683951 5.998335 3.774587 2.934068 4.549247 23 O 6.001190 3.688505 4.616981 4.355203 5.563875 16 17 18 19 20 16 C 0.000000 17 H 1.084425 0.000000 18 H 1.085376 1.733522 0.000000 19 C 4.035750 3.674583 5.060466 0.000000 20 C 3.570409 2.884725 4.519904 2.281716 0.000000 21 O 3.562598 2.872027 4.504939 1.392056 1.392122 22 O 4.604972 4.331222 5.549859 1.186752 3.410954 23 O 3.775098 2.929371 4.541585 3.410890 1.186736 21 22 23 21 O 0.000000 22 O 2.268439 0.000000 23 O 2.268409 4.481725 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): 1.0747246 0.6943185 0.5848156 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 774.1536201103 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= -0.000278 -0.000010 0.000188 Rot= 1.000000 -0.000002 -0.000093 -0.000002 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) = -605.647506142 A.U. after 11 cycles NFock= 11 Conv=0.53D-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= 1.20D-02 2.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 2.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.74D-09 2.83D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.82D-11 1.91D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.39D-13 1.06D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-15 1.12D-08. 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 -0.000076604 0.000007827 0.000179637 2 6 0.000146425 -0.000009651 0.000271176 3 6 0.000119025 0.000002420 0.000249056 4 6 -0.000104656 -0.000006405 0.000159759 5 1 -0.000019621 -0.000000328 0.000012922 6 1 -0.000026470 0.000002196 0.000011525 7 6 -0.000822912 0.000029393 -0.000501908 8 1 -0.000130381 -0.000026232 -0.000017134 9 6 -0.000815952 -0.000030916 -0.000495289 10 1 -0.000128704 0.000024543 -0.000017277 11 1 0.000009795 -0.000000423 0.000021319 12 1 0.000015186 -0.000000459 0.000025040 13 6 0.000337792 -0.000010407 0.000360024 14 1 0.000036053 -0.000000829 0.000042420 15 1 0.000038688 0.000001807 0.000017690 16 6 0.000281925 -0.000008090 0.000341572 17 1 0.000024614 -0.000005248 0.000031832 18 1 0.000026372 0.000002600 0.000024244 19 6 -0.000015079 -0.000010920 -0.000182632 20 6 -0.000026544 0.000016727 -0.000192861 21 8 0.000610476 0.000008838 -0.000063225 22 8 0.000273571 0.000030219 -0.000127305 23 8 0.000247002 -0.000016663 -0.000150584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822912 RMS 0.000215309 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 = 0.000000036 at pt 63 Maximum DWI gradient std dev = 0.024197259 at pt 191 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 = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 11.78209 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404735 0.739911 -0.552458 2 6 0 1.912267 1.426622 0.461746 3 6 0 1.914209 -1.425097 0.455371 4 6 0 2.403978 -0.733206 -0.556609 5 1 0 2.821586 1.243476 -1.403647 6 1 0 2.817705 -1.232397 -1.411902 7 6 0 -1.034396 0.657652 -1.664960 8 1 0 -0.705464 1.328759 -2.422611 9 6 0 -1.032289 -0.657893 -1.664358 10 1 0 -0.701228 -1.328633 -2.421396 11 1 0 1.917976 -2.499228 0.436354 12 1 0 1.916457 2.500835 0.448345 13 6 0 1.340270 -0.784643 1.704978 14 1 0 0.330961 -1.153497 1.851180 15 1 0 1.916287 -1.139186 2.553948 16 6 0 1.330786 0.779850 1.704621 17 1 0 0.315447 1.136763 1.837951 18 1 0 1.891371 1.141231 2.560869 19 6 0 -1.572589 -1.141280 -0.356805 20 6 0 -1.576220 1.140456 -0.357883 21 8 0 -1.881156 -0.000600 0.378953 22 8 0 -1.735206 -2.241393 0.057477 23 8 0 -1.742097 2.240331 0.055683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320117 0.000000 3 C 2.437949 2.851728 0.000000 4 C 1.473123 2.437968 1.320110 0.000000 5 H 1.073250 2.083290 3.376472 2.190694 0.000000 6 H 2.190705 3.376502 2.083301 1.073260 2.475890 7 C 3.615529 3.714433 4.186636 3.871091 3.908973 8 H 3.676622 3.896358 4.767514 4.171605 3.672280 9 C 3.873411 4.187593 3.709947 3.611192 4.305291 10 H 4.173585 4.768050 3.889165 3.670731 4.479038 11 H 3.421506 3.925936 1.074305 2.083508 4.267311 12 H 2.083477 1.074304 3.925939 3.421495 2.414556 13 C 2.924614 2.600480 1.516940 2.499779 3.996387 14 H 3.696351 3.329875 2.128080 3.204917 4.747904 15 H 3.663243 3.310695 2.117965 3.174623 4.707357 16 C 2.499873 1.516961 2.600539 2.924763 3.478327 17 H 3.199480 2.127860 3.321249 3.686823 4.098790 18 H 3.180788 2.118538 3.319592 3.673548 4.073468 19 C 4.404120 4.405493 3.591371 4.002441 5.108005 20 C 4.005783 3.594888 4.407555 4.403643 4.521607 21 O 4.448005 4.053872 4.054606 4.446837 5.180847 22 O 5.138025 5.188625 3.760703 4.447985 5.919759 23 O 4.451664 3.765817 5.192657 5.138751 4.893932 6 7 8 9 10 6 H 0.000000 7 C 4.298256 0.000000 8 H 4.471439 1.064244 0.000000 9 C 3.900800 1.315548 2.151407 0.000000 10 H 3.662134 2.151401 2.657396 1.064236 0.000000 11 H 2.414626 4.806029 5.450651 4.062950 4.049353 12 H 4.267293 4.070739 4.060864 4.810008 5.454587 13 C 3.478252 4.367577 5.068381 4.122805 4.635796 14 H 4.103392 4.184221 5.049858 3.803036 4.398977 15 H 4.068072 5.452920 6.142513 5.169124 5.625062 16 C 3.996596 4.118627 4.634831 4.359042 5.059525 17 H 4.736640 3.784443 4.385374 4.159730 5.025320 18 H 4.719653 5.162518 5.622614 5.444004 6.135533 19 C 4.516217 2.288466 3.334750 1.495086 2.248757 20 C 5.103720 1.495032 2.248727 2.288405 3.334681 21 O 5.177237 2.308220 3.316355 2.308188 3.316302 22 O 4.889391 3.444181 4.467347 2.442596 2.836732 23 O 5.916539 2.442606 2.836814 3.444136 4.467307 11 12 13 14 15 11 H 0.000000 12 H 5.000077 0.000000 13 C 2.209741 3.564475 0.000000 14 H 2.516216 4.223255 1.084496 0.000000 15 H 2.516728 4.205154 1.085471 1.734170 0.000000 16 C 3.564498 2.209758 1.564522 2.181504 2.178731 17 H 4.213431 2.520899 2.181683 2.290350 2.873201 18 H 4.215117 2.512352 2.178360 2.864317 2.280564 19 C 3.828469 5.107515 3.586487 2.915279 4.543649 20 C 5.107594 3.833983 4.057994 3.712078 5.086564 21 O 4.547509 4.547951 3.570805 2.896565 4.521897 22 O 3.681816 5.998012 3.780864 2.944475 4.558577 23 O 6.000372 3.688775 4.622945 4.363422 5.571915 16 17 18 19 20 16 C 0.000000 17 H 1.084470 0.000000 18 H 1.085363 1.733830 0.000000 19 C 4.045962 3.683899 5.071656 0.000000 20 C 3.582547 2.898294 4.532472 2.281739 0.000000 21 O 3.561330 2.871818 4.505163 1.392014 1.392093 22 O 4.608828 4.334420 5.555284 1.186727 3.410968 23 O 3.780821 2.937317 4.548193 3.410890 1.186709 21 22 23 21 O 0.000000 22 O 2.268435 0.000000 23 O 2.268395 4.481729 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): 1.0732622 0.6921332 0.5836935 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 773.5968294274 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= -0.000339 -0.000012 0.000182 Rot= 1.000000 -0.000002 -0.000092 -0.000003 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) = -605.647652206 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 6.84D-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 2.91D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-06 2.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.71D-09 2.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.90D-11 1.94D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.47D-13 1.08D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-15 1.14D-08. 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 -0.000095465 0.000007745 0.000167927 2 6 0.000111480 -0.000010213 0.000251329 3 6 0.000074010 0.000001734 0.000223882 4 6 -0.000132786 -0.000005787 0.000142642 5 1 -0.000019636 -0.000000090 0.000012356 6 1 -0.000028735 0.000002572 0.000010826 7 6 -0.000769523 0.000030472 -0.000460978 8 1 -0.000124820 -0.000027696 -0.000009708 9 6 -0.000760955 -0.000032490 -0.000453004 10 1 -0.000122727 0.000025542 -0.000010037 11 1 0.000005188 -0.000000421 0.000018805 12 1 0.000012472 -0.000000613 0.000023440 13 6 0.000297247 -0.000012181 0.000335539 14 1 0.000034429 -0.000001476 0.000041166 15 1 0.000035607 0.000003008 0.000013750 16 6 0.000225730 -0.000009756 0.000311240 17 1 0.000019257 -0.000005975 0.000027525 18 1 0.000020091 0.000003011 0.000022701 19 6 0.000014110 -0.000011766 -0.000167078 20 6 0.000000097 0.000018232 -0.000179284 21 8 0.000625462 0.000010384 -0.000068525 22 8 0.000305801 0.000033158 -0.000113530 23 8 0.000273664 -0.000017391 -0.000140986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769523 RMS 0.000203135 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 = 0.000000039 at pt 17 Maximum DWI gradient std dev = 0.027197212 at pt 191 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 = 0.28045 NET REACTION COORDINATE UP TO THIS POINT = 12.06254 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402199 0.739974 -0.548526 2 6 0 1.914603 1.426521 0.468106 3 6 0 1.915468 -1.425199 0.460858 4 6 0 2.400333 -0.733217 -0.553383 5 1 0 2.816225 1.243627 -1.401033 6 1 0 2.809663 -1.232286 -1.410857 7 6 0 -1.052992 0.657632 -1.676778 8 1 0 -0.735666 1.328691 -2.439469 9 6 0 -1.050640 -0.657923 -1.675968 10 1 0 -0.730946 -1.328775 -2.437838 11 1 0 1.918871 -2.499323 0.441564 12 1 0 1.919836 2.500734 0.455330 13 6 0 1.347346 -0.784892 1.713181 14 1 0 0.338941 -1.154498 1.863935 15 1 0 1.927871 -1.138609 2.559444 16 6 0 1.335806 0.779581 1.712133 17 1 0 0.319880 1.134835 1.845705 18 1 0 1.896518 1.142270 2.567724 19 6 0 -1.572008 -1.141182 -0.360581 20 6 0 -1.576032 1.140576 -0.362018 21 8 0 -1.869874 -0.000417 0.379364 22 8 0 -1.729252 -2.241251 0.055819 23 8 0 -1.736811 2.240474 0.053423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320090 0.000000 3 C 2.437977 2.851729 0.000000 4 C 1.473200 2.438000 1.320082 0.000000 5 H 1.073244 2.083280 3.376482 2.190750 0.000000 6 H 2.190765 3.376521 2.083295 1.073258 2.475941 7 C 3.635667 3.741435 4.209445 3.888692 3.923043 8 H 3.710586 3.935415 4.798366 4.200390 3.701556 9 C 3.891958 4.211250 3.735309 3.629749 4.317884 10 H 4.203072 4.799489 3.926225 3.702805 4.502736 11 H 3.421538 3.925936 1.074303 2.083472 4.267327 12 H 2.083430 1.074302 3.925939 3.421523 2.414522 13 C 2.924593 2.600450 1.516927 2.499753 3.996351 14 H 3.696758 3.330571 2.127755 3.204722 4.748468 15 H 3.662449 3.309647 2.118101 3.174469 4.706335 16 C 2.499867 1.516950 2.600529 2.924780 3.478330 17 H 3.197547 2.127440 3.319258 3.684226 4.096935 18 H 3.182541 2.118848 3.321316 3.675947 4.075188 19 C 4.400953 4.408659 3.594150 3.997887 5.101612 20 C 4.002698 3.599361 4.410317 4.399909 4.514653 21 O 4.433933 4.045527 4.045424 4.431893 5.164976 22 O 5.130479 5.186541 3.756858 4.438329 5.910005 23 O 4.443562 3.763947 5.190597 5.130985 4.882549 6 7 8 9 10 6 H 0.000000 7 C 4.308435 0.000000 8 H 4.492884 1.064290 0.000000 9 C 3.911792 1.315557 2.151459 0.000000 10 H 3.687806 2.151450 2.657471 1.064280 0.000000 11 H 2.414613 4.825527 5.477281 4.085669 4.084442 12 H 4.267305 4.096415 4.099420 4.831488 5.482902 13 C 3.478239 4.397081 5.103986 4.153648 4.673977 14 H 4.103021 4.214017 5.083335 3.835158 4.436246 15 H 4.068123 5.482481 6.178279 5.200125 5.663770 16 C 3.996615 4.148005 4.672078 4.386430 5.093023 17 H 4.733654 3.810563 4.417519 4.182641 5.051965 18 H 4.722442 5.191366 5.659958 5.471321 6.169706 19 C 4.506709 2.288556 3.334894 1.495195 2.248905 20 C 5.095573 1.495126 2.248868 2.288471 3.334801 21 O 5.159502 2.308256 3.316440 2.308213 3.316371 22 O 4.875542 3.444233 4.467456 2.442648 2.836821 23 O 5.905472 2.442661 2.836926 3.444173 4.467403 11 12 13 14 15 11 H 0.000000 12 H 5.000076 0.000000 13 C 2.209733 3.564446 0.000000 14 H 2.515526 4.224230 1.084535 0.000000 15 H 2.517347 4.203829 1.085489 1.734556 0.000000 16 C 3.564480 2.209754 1.564516 2.181157 2.178975 17 H 4.211352 2.521643 2.181422 2.289484 2.874649 18 H 4.216900 2.511608 2.178483 2.862954 2.281109 19 C 3.830694 5.110992 3.598619 2.932639 4.558037 20 C 5.109692 3.839165 4.069400 3.726842 5.099702 21 O 4.539051 4.541303 3.570010 2.900813 4.524500 22 O 3.677527 5.996822 3.785933 2.954275 4.567111 23 O 5.998361 3.687862 4.628138 4.371788 5.579268 16 17 18 19 20 16 C 0.000000 17 H 1.084506 0.000000 18 H 1.085346 1.734115 0.000000 19 C 4.054732 3.691502 5.081318 0.000000 20 C 3.593219 2.910078 4.543346 2.281763 0.000000 21 O 3.558238 2.869491 4.503372 1.391972 1.392069 22 O 4.611224 4.335964 5.559144 1.186703 3.410985 23 O 3.785036 2.943584 4.552893 3.410888 1.186683 21 22 23 21 O 0.000000 22 O 2.268433 0.000000 23 O 2.268378 4.481732 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): 1.0719378 0.6903534 0.5828167 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 773.1286450616 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= -0.000400 -0.000015 0.000176 Rot= 1.000000 -0.000003 -0.000091 -0.000003 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) = -605.647789552 A.U. after 11 cycles NFock= 11 Conv=0.54D-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= 1.19D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-06 2.69D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.67D-09 2.87D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.97D-11 1.96D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.53D-13 1.10D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000110241 0.000007745 0.000158436 2 6 0.000082964 -0.000010857 0.000235123 3 6 0.000031284 0.000000771 0.000200358 4 6 -0.000160564 -0.000004944 0.000125662 5 1 -0.000019121 0.000000240 0.000011864 6 1 -0.000031370 0.000003112 0.000010179 7 6 -0.000721837 0.000031170 -0.000423870 8 1 -0.000119662 -0.000029011 -0.000003033 9 6 -0.000711110 -0.000033994 -0.000414080 10 1 -0.000117020 0.000026217 -0.000003618 11 1 0.000000616 -0.000000367 0.000016367 12 1 0.000010568 -0.000000853 0.000022258 13 6 0.000264861 -0.000014593 0.000315363 14 1 0.000034478 -0.000002128 0.000040672 15 1 0.000033277 0.000004736 0.000009147 16 6 0.000171639 -0.000011937 0.000282963 17 1 0.000014077 -0.000007186 0.000022822 18 1 0.000013387 0.000003560 0.000021509 19 6 0.000040584 -0.000012554 -0.000152670 20 6 0.000023177 0.000019824 -0.000167536 21 8 0.000637542 0.000012420 -0.000073859 22 8 0.000335967 0.000036356 -0.000100510 23 8 0.000296504 -0.000017725 -0.000133546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721837 RMS 0.000193213 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 = 0.000000046 at pt 9 Maximum DWI gradient std dev = 0.030113301 at pt 191 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 = 0.28044 NET REACTION COORDINATE UP TO THIS POINT = 12.34299 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399193 0.740045 -0.544591 2 6 0 1.916402 1.426394 0.474437 3 6 0 1.915694 -1.425317 0.465994 4 6 0 2.395739 -0.733210 -0.550420 5 1 0 2.810738 1.243813 -1.398223 6 1 0 2.800363 -1.232128 -1.410212 7 6 0 -1.071401 0.657599 -1.688345 8 1 0 -0.765954 1.328582 -2.455994 9 6 0 -1.068723 -0.657966 -1.687262 10 1 0 -0.760588 -1.328949 -2.453821 11 1 0 1.918374 -2.499432 0.446230 12 1 0 1.922930 2.500607 0.462430 13 6 0 1.354071 -0.785197 1.721325 14 1 0 0.346917 -1.156025 1.877555 15 1 0 1.940014 -1.137640 2.564413 16 6 0 1.339683 0.779239 1.719303 17 1 0 0.322922 1.132388 1.852315 18 1 0 1.899702 1.143626 2.574599 19 6 0 -1.570723 -1.141060 -0.364186 20 6 0 -1.575267 1.140722 -0.366091 21 8 0 -1.857765 -0.000188 0.379779 22 8 0 -1.722396 -2.241073 0.054356 23 8 0 -1.730824 2.240649 0.051184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320068 0.000000 3 C 2.438001 2.851724 0.000000 4 C 1.473270 2.438029 1.320059 0.000000 5 H 1.073238 2.083274 3.376488 2.190802 0.000000 6 H 2.190823 3.376541 2.083294 1.073258 2.475992 7 C 3.655132 3.767709 4.231129 3.905161 3.936854 8 H 3.744060 3.973917 4.828376 4.228297 3.730789 9 C 3.909804 4.234202 3.759267 3.646994 4.330187 10 H 4.232034 4.830412 3.961956 3.733664 4.526341 11 H 3.421568 3.925928 1.074300 2.083443 4.267343 12 H 2.083385 1.074299 3.925932 3.421546 2.414490 13 C 2.924554 2.600400 1.516914 2.499720 3.996291 14 H 3.697798 3.331803 2.127460 3.204920 4.749775 15 H 3.660936 3.307995 2.118186 3.173868 4.704463 16 C 2.499863 1.516940 2.600508 2.924791 3.478334 17 H 3.195308 2.127009 3.316725 3.681054 4.094831 18 H 3.184606 2.119178 3.323543 3.678900 4.077173 19 C 4.396741 4.410799 3.595150 3.991722 5.094512 20 C 3.998592 3.602756 4.411772 4.394825 4.506991 21 O 4.418607 4.035892 4.034529 4.415302 5.148179 22 O 5.121845 5.183400 3.751080 4.427013 5.899468 23 O 4.434389 3.760906 5.187338 5.121942 4.870345 6 7 8 9 10 6 H 0.000000 7 C 4.317289 0.000000 8 H 4.513259 1.064331 0.000000 9 C 3.921255 1.315568 2.151508 0.000000 10 H 3.711990 2.151494 2.657537 1.064320 0.000000 11 H 2.414611 4.843760 5.502927 4.106767 4.117908 12 H 4.267316 4.121714 4.137745 4.852602 5.511015 13 C 3.478223 4.426106 5.139314 4.183848 4.711612 14 H 4.103000 4.244585 5.117753 3.867819 4.474069 15 H 4.067773 5.511574 6.213614 5.230614 5.701975 16 C 3.996630 4.176144 4.708352 4.412557 5.125481 17 H 4.729983 3.834818 4.448108 4.203647 5.076906 18 H 4.725899 5.218846 5.696208 5.497339 6.202884 19 C 4.495426 2.288644 3.335033 1.495298 2.249042 20 C 5.085936 1.495207 2.248994 2.288528 3.334905 21 O 5.140029 2.308286 3.316517 2.308228 3.316427 22 O 4.859864 3.444285 4.467558 2.442694 2.836899 23 O 5.893006 2.442714 2.837038 3.444205 4.467487 11 12 13 14 15 11 H 0.000000 12 H 5.000067 0.000000 13 C 2.209730 3.564396 0.000000 14 H 2.514540 4.225796 1.084565 0.000000 15 H 2.518262 4.201841 1.085515 1.734955 0.000000 16 C 3.564447 2.209754 1.564503 2.180796 2.179228 17 H 4.208641 2.522663 2.181183 2.288678 2.876647 18 H 4.219262 2.510616 2.178565 2.861014 2.281645 19 C 3.830893 5.113770 3.609766 2.950080 4.571868 20 C 5.110393 3.843582 4.080133 3.742163 5.112337 21 O 4.528781 4.533703 3.568175 2.905153 4.526538 22 O 3.670902 5.994869 3.789856 2.963687 4.575062 23 O 5.995088 3.686004 4.632677 4.380643 5.586073 16 17 18 19 20 16 C 0.000000 17 H 1.084532 0.000000 18 H 1.085325 1.734375 0.000000 19 C 4.061888 3.696935 5.089213 0.000000 20 C 3.602287 2.919677 4.552260 2.281787 0.000000 21 O 3.553238 2.864696 4.499344 1.391929 1.392049 22 O 4.612013 4.335461 5.561241 1.186681 3.411006 23 O 3.787658 2.947912 4.555414 3.410883 1.186658 21 22 23 21 O 0.000000 22 O 2.268434 0.000000 23 O 2.268356 4.481732 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): 1.0707646 0.6889820 0.5821856 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 772.7507287123 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= -0.000459 -0.000019 0.000170 Rot= 1.000000 -0.000004 -0.000089 -0.000004 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) = -605.647919753 A.U. after 11 cycles NFock= 11 Conv=0.55D-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= 1.18D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-06 2.75D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.62D-09 2.89D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.04D-11 1.98D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.60D-13 1.11D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000120060 0.000007799 0.000151529 2 6 0.000061527 -0.000011600 0.000222972 3 6 -0.000010319 -0.000000566 0.000178070 4 6 -0.000188735 -0.000003688 0.000108322 5 1 -0.000017902 0.000000665 0.000011505 6 1 -0.000034582 0.000003917 0.000009628 7 6 -0.000679442 0.000031295 -0.000390487 8 1 -0.000114836 -0.000030128 0.000002765 9 6 -0.000665790 -0.000035391 -0.000378250 10 1 -0.000111462 0.000026454 0.000001837 11 1 -0.000004122 -0.000000193 0.000013920 12 1 0.000009612 -0.000001251 0.000021552 13 6 0.000241699 -0.000017926 0.000300109 14 1 0.000037013 -0.000002670 0.000041102 15 1 0.000031644 0.000007345 0.000003235 16 6 0.000118196 -0.000014771 0.000256433 17 1 0.000009273 -0.000009184 0.000017432 18 1 0.000005745 0.000004166 0.000020450 19 6 0.000064535 -0.000013180 -0.000139179 20 6 0.000042573 0.000021438 -0.000157648 21 8 0.000646491 0.000015114 -0.000078843 22 8 0.000364061 0.000039782 -0.000087949 23 8 0.000314881 -0.000017426 -0.000128506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679442 RMS 0.000185316 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 = 0.000000049 at pt 27 Maximum DWI gradient std dev = 0.032835693 at pt 286 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 = 0.28043 NET REACTION COORDINATE UP TO THIS POINT = 12.62342 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395857 0.740132 -0.540620 2 6 0 1.917798 1.426236 0.480779 3 6 0 1.914799 -1.425457 0.470690 4 6 0 2.390128 -0.733175 -0.547795 5 1 0 2.805421 1.244050 -1.395111 6 1 0 2.789608 -1.231902 -1.410103 7 6 0 -1.089527 0.657544 -1.699585 8 1 0 -0.796156 1.328414 -2.472079 9 6 0 -1.086412 -0.658030 -1.698145 10 1 0 -0.789928 -1.329170 -2.469195 11 1 0 1.916262 -2.499558 0.450198 12 1 0 1.926013 2.500445 0.469758 13 6 0 1.360614 -0.785569 1.729426 14 1 0 0.355197 -1.158271 1.892403 15 1 0 1.953220 -1.136107 2.568695 16 6 0 1.342258 0.778799 1.726032 17 1 0 0.324301 1.129201 1.857300 18 1 0 1.900378 1.145437 2.581571 19 6 0 -1.568742 -1.140907 -0.367584 20 6 0 -1.573979 1.140899 -0.370103 21 8 0 -1.844947 0.000102 0.380178 22 8 0 -1.714667 -2.240851 0.053116 23 8 0 -1.724237 2.240866 0.048935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320051 0.000000 3 C 2.438020 2.851713 0.000000 4 C 1.473336 2.438056 1.320040 0.000000 5 H 1.073233 2.083273 3.376490 2.190852 0.000000 6 H 2.190881 3.376564 2.083299 1.073260 2.476047 7 C 3.673952 3.793267 4.251466 3.920295 3.950610 8 H 3.776977 4.011793 4.857260 4.255047 3.760098 9 C 3.926948 4.256425 3.781542 3.662688 4.342362 10 H 4.260357 4.860698 3.995965 3.762943 4.549907 11 H 3.421597 3.925914 1.074297 2.083422 4.267361 12 H 2.083343 1.074297 3.925918 3.421566 2.414461 13 C 2.924483 2.600319 1.516902 2.499676 3.996191 14 H 3.699707 3.333779 2.127208 3.205654 4.752104 15 H 3.658421 3.305488 2.118212 3.172657 4.701399 16 C 2.499856 1.516931 2.600468 2.924789 3.478338 17 H 3.192607 2.126564 3.313404 3.677032 4.092349 18 H 3.187138 2.119547 3.326488 3.682658 4.079562 19 C 4.391617 4.412019 3.594264 3.983889 5.086958 20 C 3.993656 3.605263 4.411880 4.388379 4.498936 21 O 4.402265 4.025199 4.021953 4.397123 5.130788 22 O 5.112260 5.179308 3.743295 4.414015 5.888387 23 O 4.424360 3.756931 5.182894 5.111654 4.857645 6 7 8 9 10 6 H 0.000000 7 C 4.324522 0.000000 8 H 4.532186 1.064369 0.000000 9 C 3.928846 1.315578 2.151554 0.000000 10 H 3.734195 2.151532 2.657594 1.064355 0.000000 11 H 2.414623 4.860414 5.527231 4.125852 4.149231 12 H 4.267328 4.146784 4.175914 4.873445 5.538928 13 C 3.478200 4.454647 5.174285 4.213365 4.748552 14 H 4.103453 4.276306 5.153438 3.901348 4.512655 15 H 4.066885 5.540190 6.248386 5.260593 5.739552 16 C 3.996634 4.202753 4.743314 4.437105 5.156518 17 H 4.725300 3.856527 4.476453 4.222025 5.099377 18 H 4.730320 5.244604 5.730982 5.521719 6.234714 19 C 4.482225 2.288733 3.335167 1.495394 2.249169 20 C 5.074709 1.495275 2.249105 2.288571 3.334990 21 O 5.118793 2.308312 3.316587 2.308233 3.316468 22 O 4.842260 3.444337 4.467654 2.442733 2.836963 23 O 5.879091 2.442763 2.837150 3.444228 4.467558 11 12 13 14 15 11 H 0.000000 12 H 5.000051 0.000000 13 C 2.209734 3.564313 0.000000 14 H 2.513152 4.228189 1.084588 0.000000 15 H 2.519602 4.198903 1.085556 1.735378 0.000000 16 C 3.564387 2.209765 1.564479 2.180414 2.179500 17 H 4.205017 2.524097 2.180972 2.287949 2.879423 18 H 4.222439 2.509275 2.178596 2.858252 2.282192 19 C 3.828832 5.116043 3.620062 2.968061 4.585409 20 C 5.109559 3.847554 4.090371 3.758568 5.124687 21 O 4.516625 4.525470 3.565582 2.910204 4.528427 22 O 3.661728 5.992331 3.792785 2.973096 4.582793 23 O 5.990481 3.683585 4.636774 4.390507 5.592569 16 17 18 19 20 16 C 0.000000 17 H 1.084550 0.000000 18 H 1.085297 1.734604 0.000000 19 C 4.067238 3.699610 5.095065 0.000000 20 C 3.609617 2.926590 4.558899 2.281813 0.000000 21 O 3.546261 2.856989 4.492815 1.391884 1.392036 22 O 4.611044 4.332404 5.561348 1.186659 3.411032 23 O 3.788626 2.949999 4.555442 3.410874 1.186634 21 22 23 21 O 0.000000 22 O 2.268439 0.000000 23 O 2.268329 4.481730 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): 1.0697548 0.6880100 0.5817924 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 772.4623282249 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= -0.000512 -0.000024 0.000163 Rot= 1.000000 -0.000005 -0.000088 -0.000006 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) = -605.648044324 A.U. after 11 cycles NFock= 11 Conv=0.56D-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= 1.13D-01 7.01D-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 3.26D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.56D-09 2.91D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.11D-11 2.00D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.65D-13 1.12D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.42D-15 1.22D-08. 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 -0.000123760 0.000007826 0.000147687 2 6 0.000048130 -0.000012423 0.000215647 3 6 -0.000052365 -0.000002428 0.000156645 4 6 -0.000218402 -0.000001703 0.000089916 5 1 -0.000015766 0.000001154 0.000011401 6 1 -0.000038681 0.000005162 0.000009263 7 6 -0.000641940 0.000030591 -0.000360824 8 1 -0.000110264 -0.000030994 0.000007526 9 6 -0.000624313 -0.000036659 -0.000345282 10 1 -0.000105920 0.000026119 0.000006150 11 1 -0.000009292 0.000000243 0.000011370 12 1 0.000009813 -0.000001950 0.000021427 13 6 0.000229289 -0.000022612 0.000290895 14 1 0.000043453 -0.000002806 0.000042630 15 1 0.000030447 0.000011446 -0.000005105 16 6 0.000063472 -0.000018381 0.000231514 17 1 0.000005451 -0.000012510 0.000010925 18 1 -0.000003697 0.000004590 0.000018967 19 6 0.000086160 -0.000013530 -0.000126349 20 6 0.000058064 0.000023003 -0.000149721 21 8 0.000651886 0.000018673 -0.000083089 22 8 0.000390175 0.000043407 -0.000075417 23 8 0.000328060 -0.000016220 -0.000126175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651886 RMS 0.000179271 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 = 0.000000052 at pt 21 Maximum DWI gradient std dev = 0.035379795 at pt 286 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 = 0.28041 NET REACTION COORDINATE UP TO THIS POINT = 12.90384 # 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 2.392403 0.740244 -0.536559 2 6 0 1.918997 1.426041 0.487196 3 6 0 1.912677 -1.425620 0.474833 4 6 0 2.383420 -0.733099 -0.545600 5 1 0 2.800692 1.244351 -1.391541 6 1 0 2.777140 -1.231575 -1.410703 7 6 0 -1.107254 0.657455 -1.710420 8 1 0 -0.826054 1.328164 -2.487612 9 6 0 -1.103554 -0.658128 -1.708506 10 1 0 -0.818670 -1.329465 -2.483788 11 1 0 1.912245 -2.499698 0.453267 12 1 0 1.929475 2.500240 0.477477 13 6 0 1.367234 -0.786021 1.737515 14 1 0 0.364238 -1.161482 1.908986 15 1 0 1.968203 -1.133766 2.572064 16 6 0 1.343350 0.778226 1.732197 17 1 0 0.323692 1.124970 1.860033 18 1 0 1.897853 1.147878 2.588746 19 6 0 -1.566099 -1.140716 -0.370732 20 6 0 -1.572255 1.141114 -0.374063 21 8 0 -1.831598 0.000471 0.380537 22 8 0 -1.706136 -2.240574 0.052134 23 8 0 -1.717205 2.241136 0.046633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320041 0.000000 3 C 2.438037 2.851696 0.000000 4 C 1.473399 2.438082 1.320026 0.000000 5 H 1.073228 2.083279 3.376488 2.190900 0.000000 6 H 2.190941 3.376590 2.083314 1.073265 2.476112 7 C 3.692209 3.818173 4.270190 3.933859 3.964615 8 H 3.809294 4.048996 4.884675 4.280296 3.789680 9 C 3.943427 4.277930 3.801797 3.676541 4.354656 10 H 4.287935 4.890233 4.027771 3.790198 4.573545 11 H 3.421628 3.925892 1.074295 2.083414 4.267383 12 H 2.083304 1.074294 3.925897 3.421584 2.414437 13 C 2.924359 2.600185 1.516892 2.499610 3.996024 14 H 3.702798 3.336771 2.127023 3.207117 4.755820 15 H 3.654505 3.301774 2.118169 3.170611 4.696664 16 C 2.499842 1.516924 2.600392 2.924758 3.478341 17 H 3.189237 2.126105 3.308952 3.671780 4.089317 18 H 3.190342 2.119984 3.330427 3.687543 4.082538 19 C 4.385801 4.412502 3.591383 3.974346 5.079317 20 C 3.988184 3.607186 4.410612 4.380578 4.490945 21 O 4.385261 4.013800 4.007770 4.377468 5.113278 22 O 5.101947 5.174450 3.733448 4.399345 5.877108 23 O 4.413804 3.752391 5.177306 5.100190 4.844927 6 7 8 9 10 6 H 0.000000 7 C 4.329756 0.000000 8 H 4.549176 1.064402 0.000000 9 C 3.934122 1.315589 2.151596 0.000000 10 H 3.753791 2.151564 2.657642 1.064385 0.000000 11 H 2.414656 4.875093 5.549736 4.142425 4.177755 12 H 4.267342 4.171868 4.214078 4.894188 5.566690 13 C 3.478165 4.482742 5.208837 4.242194 4.784654 14 H 4.104552 4.309748 5.190877 3.936245 4.552357 15 H 4.065265 5.568356 6.282459 5.290104 5.776383 16 C 3.996608 4.227489 4.776560 4.459696 5.185674 17 H 4.719155 3.874831 4.501690 4.236855 5.118400 18 H 4.736089 5.268208 5.763816 5.544049 6.264769 19 C 4.466936 2.288826 3.335299 1.495487 2.249285 20 C 5.061770 1.495327 2.249198 2.288600 3.335055 21 O 5.095777 2.308334 3.316650 2.308225 3.316491 22 O 4.822628 3.444390 4.467744 2.442763 2.837008 23 O 5.863675 2.442810 2.837263 3.444243 4.467615 11 12 13 14 15 11 H 0.000000 12 H 5.000027 0.000000 13 C 2.209756 3.564172 0.000000 14 H 2.511228 4.231713 1.084608 0.000000 15 H 2.521548 4.194615 1.085616 1.735841 0.000000 16 C 3.564280 2.209796 1.564439 2.179996 2.179801 17 H 4.200085 2.526137 2.180798 2.287335 2.883278 18 H 4.226735 2.507457 2.178558 2.854329 2.282789 19 C 3.824223 5.118111 3.629732 2.987264 4.599064 20 C 5.107027 3.851553 4.100391 3.776806 5.137079 21 O 4.502499 4.517069 3.562652 2.916845 4.530759 22 O 3.649759 5.989483 3.794976 2.983084 4.590843 23 O 5.984461 3.681174 4.640747 4.402111 5.599107 16 17 18 19 20 16 C 0.000000 17 H 1.084562 0.000000 18 H 1.085262 1.734800 0.000000 19 C 4.070570 3.698777 5.098542 0.000000 20 C 3.615075 2.930197 4.562886 2.281841 0.000000 21 O 3.537256 2.845818 4.483473 1.391834 1.392030 22 O 4.608159 4.326151 5.559204 1.186639 3.411067 23 O 3.787905 2.949493 4.552603 3.410858 1.186610 21 22 23 21 O 0.000000 22 O 2.268451 0.000000 23 O 2.268294 4.481727 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): 1.0689206 0.6874138 0.5816191 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 772.2600170265 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= -0.000556 -0.000031 0.000156 Rot= 1.000000 -0.000006 -0.000086 -0.000008 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) = -605.648164838 A.U. after 11 cycles NFock= 11 Conv=0.57D-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= 1.13D-01 7.08D-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 3.32D-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= 1.45D-06 2.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.48D-09 2.93D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.17D-11 2.02D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.69D-13 1.13D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.45D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000119828 0.000007624 0.000147511 2 6 0.000044068 -0.000013224 0.000214479 3 6 -0.000096895 -0.000005056 0.000135898 4 6 -0.000251072 0.000001550 0.000069503 5 1 -0.000012478 0.000001592 0.000011787 6 1 -0.000044108 0.000007124 0.000009251 7 6 -0.000608980 0.000028697 -0.000335041 8 1 -0.000105855 -0.000031515 0.000010991 9 6 -0.000585970 -0.000037764 -0.000315053 10 1 -0.000100238 0.000025035 0.000009064 11 1 -0.000015243 0.000001220 0.000008612 12 1 0.000011455 -0.000003219 0.000022044 13 6 0.000229733 -0.000029293 0.000289653 14 1 0.000056218 -0.000001890 0.000045359 15 1 0.000028987 0.000018058 -0.000017770 16 6 0.000005046 -0.000022804 0.000208517 17 1 0.000004021 -0.000018093 0.000002712 18 1 -0.000016337 0.000004263 0.000015847 19 6 0.000105610 -0.000013473 -0.000113920 20 6 0.000069278 0.000024444 -0.000143952 21 8 0.000653015 0.000023329 -0.000086135 22 8 0.000414436 0.000047180 -0.000062377 23 8 0.000335137 -0.000013784 -0.000126978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653015 RMS 0.000175073 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 = 0.000000054 at pt 21 Maximum DWI gradient std dev = 0.038676622 at pt 34 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 = 0.28038 NET REACTION COORDINATE UP TO THIS POINT = 13.18421 # 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 2.389119 0.740393 -0.532335 2 6 0 1.920279 1.425803 0.493776 3 6 0 1.909213 -1.425806 0.478288 4 6 0 2.375536 -0.732959 -0.543944 5 1 0 2.797099 1.244733 -1.387320 6 1 0 2.762653 -1.231099 -1.412225 7 6 0 -1.124423 0.657313 -1.720754 8 1 0 -0.855338 1.327797 -2.502454 9 6 0 -1.119941 -0.658277 -1.718215 10 1 0 -0.846416 -1.329864 -2.497395 11 1 0 1.905968 -2.499844 0.455194 12 1 0 1.933833 2.499979 0.485797 13 6 0 1.374285 -0.786558 1.745630 14 1 0 0.374661 -1.165946 1.927942 15 1 0 1.985879 -1.130290 2.574218 16 6 0 1.342767 0.777475 1.737645 17 1 0 0.320738 1.119305 1.859744 18 1 0 1.891291 1.151148 2.596243 19 6 0 -1.562858 -1.140481 -0.373578 20 6 0 -1.570230 1.141374 -0.377978 21 8 0 -1.817983 0.000938 0.380824 22 8 0 -1.696931 -2.240229 0.051445 23 8 0 -1.709956 2.241471 0.044220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320038 0.000000 3 C 2.438049 2.851672 0.000000 4 C 1.473460 2.438109 1.320019 0.000000 5 H 1.073223 2.083296 3.376479 2.190951 0.000000 6 H 2.191008 3.376620 2.083340 1.073273 2.476197 7 C 3.710015 3.842516 4.286970 3.945561 3.979268 8 H 3.840952 4.085469 4.910183 4.303606 3.819780 9 C 3.959304 4.298748 3.819621 3.688205 4.367395 10 H 4.314639 4.918883 4.056771 3.814872 4.597393 11 H 3.421664 3.925862 1.074291 2.083423 4.267415 12 H 2.083271 1.074291 3.925868 3.421601 2.414423 13 C 2.924139 2.599959 1.516886 2.499505 3.995737 14 H 3.707443 3.341097 2.126940 3.209548 4.761359 15 H 3.648662 3.296385 2.118049 3.167434 4.689627 16 C 2.499807 1.516924 2.600247 2.924665 3.478335 17 H 3.184935 2.125638 3.302917 3.664804 4.085525 18 H 3.194456 2.120528 3.335677 3.693931 4.086321 19 C 4.379613 4.412523 3.586414 3.963086 5.072095 20 C 3.982594 3.608948 4.407962 4.371469 4.483638 21 O 4.368106 4.002199 3.992128 4.356535 5.096306 22 O 5.091238 5.169106 3.721526 4.383074 5.866115 23 O 4.403188 3.747802 5.170659 5.087673 4.832839 6 7 8 9 10 6 H 0.000000 7 C 4.332510 0.000000 8 H 4.563596 1.064430 0.000000 9 C 3.936533 1.315600 2.151636 0.000000 10 H 3.769978 2.151588 2.657681 1.064409 0.000000 11 H 2.414720 4.887295 5.569859 4.155864 4.202649 12 H 4.267361 4.197287 4.252427 4.915057 5.594365 13 C 3.478107 4.510445 5.242893 4.270344 4.819746 14 H 4.106515 4.345631 5.230685 3.973163 4.593638 15 H 4.062668 5.596096 6.315641 5.319201 5.812314 16 C 3.996514 4.249939 4.807594 4.479875 5.212385 17 H 4.710958 3.888687 4.522764 4.247015 5.132771 18 H 4.743647 5.289126 5.794125 5.563819 6.292504 19 C 4.449387 2.288924 3.335431 1.495575 2.249390 20 C 5.046996 1.495361 2.249272 2.288610 3.335094 21 O 5.071012 2.308350 3.316705 2.308200 3.316492 22 O 4.800892 3.444445 4.467828 2.442782 2.837027 23 O 5.846726 2.442855 2.837380 3.444246 4.467655 11 12 13 14 15 11 H 0.000000 12 H 4.999994 0.000000 13 C 2.209810 3.563929 0.000000 14 H 2.508620 4.236721 1.084629 0.000000 15 H 2.524347 4.188444 1.085707 1.736366 0.000000 16 C 3.564084 2.209865 1.564370 2.179524 2.180141 17 H 4.193322 2.529044 2.180664 2.286904 2.888572 18 H 4.232499 2.505021 2.178426 2.848810 2.283505 19 C 3.816738 5.120383 3.639108 3.008592 4.613366 20 C 5.102607 3.856212 4.110571 3.797841 5.149935 21 O 4.486341 4.509140 3.559974 2.926240 4.534316 22 O 3.634735 5.986708 3.796813 2.994465 4.599939 23 O 5.976945 3.679540 4.645028 4.416393 5.606145 16 17 18 19 20 16 C 0.000000 17 H 1.084573 0.000000 18 H 1.085219 1.734958 0.000000 19 C 4.071667 3.693548 5.099269 0.000000 20 C 3.618540 2.929786 4.563793 2.281872 0.000000 21 O 3.526231 2.830561 4.470993 1.391779 1.392033 22 O 4.603212 4.315947 5.554527 1.186619 3.411114 23 O 3.785510 2.946031 4.546493 3.410835 1.186587 21 22 23 21 O 0.000000 22 O 2.268474 0.000000 23 O 2.268250 4.481725 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): 1.0682747 0.6871528 0.5816360 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 772.1372793667 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= -0.000585 -0.000039 0.000148 Rot= 1.000000 -0.000008 -0.000083 -0.000010 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) = -605.648283137 A.U. after 11 cycles NFock= 11 Conv=0.59D-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= 1.13D-01 7.14D-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= 1.16D-02 3.37D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-06 2.83D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.38D-09 2.95D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.22D-11 2.03D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D-13 1.14D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.46D-15 1.24D-08. 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 -0.000106485 0.000006762 0.000151663 2 6 0.000050829 -0.000013765 0.000221540 3 6 -0.000146318 -0.000008782 0.000116094 4 6 -0.000288609 0.000006922 0.000045958 5 1 -0.000007841 0.000001714 0.000013090 6 1 -0.000051431 0.000010221 0.000009855 7 6 -0.000580295 0.000025112 -0.000313539 8 1 -0.000101485 -0.000031513 0.000012723 9 6 -0.000550094 -0.000038623 -0.000287660 10 1 -0.000094242 0.000022974 0.000010204 11 1 -0.000022386 0.000003239 0.000005556 12 1 0.000014881 -0.000005523 0.000023639 13 6 0.000245684 -0.000038837 0.000299398 14 1 0.000079077 0.000001284 0.000049171 15 1 0.000025807 0.000028734 -0.000037685 16 6 -0.000059703 -0.000027908 0.000188572 17 1 0.000007714 -0.000027382 -0.000007904 18 1 -0.000034226 0.000002072 0.000008816 19 6 0.000122890 -0.000012839 -0.000101686 20 6 0.000075652 0.000025666 -0.000140664 21 8 0.000648733 0.000029272 -0.000087399 22 8 0.000436854 0.000050951 -0.000048245 23 8 0.000334994 -0.000009750 -0.000131496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648733 RMS 0.000173046 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 = 0.000000056 at pt 23 Maximum DWI gradient std dev = 0.046103711 at pt 51 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 = 0.28031 NET REACTION COORDINATE UP TO THIS POINT = 13.46452 # 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 2.386359 0.740589 -0.527867 2 6 0 1.921987 1.425513 0.500608 3 6 0 1.904316 -1.426004 0.480914 4 6 0 2.366433 -0.732723 -0.542937 5 1 0 2.795279 1.245202 -1.382238 6 1 0 2.745853 -1.230408 -1.414886 7 6 0 -1.140800 0.657096 -1.730464 8 1 0 -0.883556 1.327275 -2.516431 9 6 0 -1.135298 -0.658499 -1.727114 10 1 0 -0.872626 -1.330405 -2.509772 11 1 0 1.897069 -2.499972 0.455727 12 1 0 1.939681 2.499640 0.494942 13 6 0 1.382188 -0.787164 1.753789 14 1 0 0.387217 -1.171919 1.949935 15 1 0 2.007244 -1.125292 2.574779 16 6 0 1.340360 0.776486 1.742206 17 1 0 0.315154 1.111768 1.855626 18 1 0 1.879865 1.155416 2.604149 19 6 0 -1.559139 -1.140199 -0.376069 20 6 0 -1.568088 1.141683 -0.381856 21 8 0 -1.804488 0.001522 0.380999 22 8 0 -1.687269 -2.239808 0.051083 23 8 0 -1.702803 2.241881 0.041640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320047 0.000000 3 C 2.438059 2.851640 0.000000 4 C 1.473524 2.438135 1.320023 0.000000 5 H 1.073219 2.083329 3.376461 2.191009 0.000000 6 H 2.191088 3.376654 2.083386 1.073287 2.476318 7 C 3.727474 3.866369 4.301421 3.955060 3.994977 8 H 3.871812 4.121074 4.933239 4.324431 3.850578 9 C 3.974633 4.318894 3.834541 3.697283 4.380918 10 H 4.340270 4.946447 4.082248 3.836296 4.621537 11 H 3.421710 3.925821 1.074288 2.083459 4.267461 12 H 2.083248 1.074287 3.925828 3.421620 2.414429 13 C 2.923755 2.599574 1.516887 2.499331 3.995247 14 H 3.713995 3.347047 2.127011 3.213192 4.769131 15 H 3.640282 3.288778 2.117851 3.162796 4.679554 16 C 2.499727 1.516935 2.599974 2.924451 3.478309 17 H 3.179419 2.125187 3.294777 3.655543 4.080758 18 H 3.199710 2.121228 3.342523 3.702157 4.091127 19 C 4.373484 4.412446 3.579333 3.950189 5.065912 20 C 3.977417 3.611084 4.403973 4.361170 4.477773 21 O 4.351489 3.991074 3.975304 4.334669 5.080708 22 O 5.080590 5.163660 3.707629 4.365394 5.856017 23 O 4.393115 3.743823 5.163105 5.074316 4.822192 6 7 8 9 10 6 H 0.000000 7 C 4.332243 0.000000 8 H 4.574687 1.064453 0.000000 9 C 3.935467 1.315610 2.151672 0.000000 10 H 3.781821 2.151603 2.657711 1.064428 0.000000 11 H 2.414833 4.896443 5.586898 4.165462 4.222948 12 H 4.267390 4.223359 4.291093 4.936281 5.621977 13 C 3.478010 4.537772 5.276290 4.297788 4.853582 14 H 4.109575 4.384685 5.273449 4.012773 4.636950 15 H 4.058819 5.623362 6.347616 5.347873 5.847083 16 C 3.996281 4.269642 4.835820 4.497137 5.235992 17 H 4.700036 3.896995 4.538527 4.251315 5.141180 18 H 4.753392 5.306751 5.821200 5.580442 6.317254 19 C 4.429473 2.289030 3.335564 1.495660 2.249481 20 C 5.030314 1.495374 2.249320 2.288598 3.335103 21 O 5.044647 2.308362 3.316751 2.308156 3.316467 22 O 4.777083 3.444501 4.467904 2.442785 2.837012 23 O 5.828276 2.442897 2.837498 3.444235 4.467675 11 12 13 14 15 11 H 0.000000 12 H 4.999948 0.000000 13 C 2.209928 3.563506 0.000000 14 H 2.505202 4.243524 1.084656 0.000000 15 H 2.528292 4.179763 1.085840 1.736977 0.000000 16 C 3.563724 2.210003 1.564252 2.178971 2.180521 17 H 4.184118 2.533128 2.180568 2.286769 2.895650 18 H 4.240033 2.501853 2.178167 2.841212 2.284452 19 C 3.806080 5.123361 3.648608 3.033085 4.628910 20 C 5.096127 3.862288 4.121354 3.822724 5.163706 21 O 4.468175 4.502486 3.558298 2.939744 4.540009 22 O 3.616477 5.984493 3.798810 3.008242 4.610923 23 O 5.967891 3.679621 4.650133 4.434389 5.614187 16 17 18 19 20 16 C 0.000000 17 H 1.084585 0.000000 18 H 1.085173 1.735082 0.000000 19 C 4.070364 3.683042 5.096891 0.000000 20 C 3.619955 2.924691 4.561227 2.281907 0.000000 21 O 3.513335 2.810703 4.455145 1.391717 1.392048 22 O 4.596136 4.301063 5.547084 1.186599 3.411176 23 O 3.781554 2.939362 4.536779 3.410805 1.186564 21 22 23 21 O 0.000000 22 O 2.268512 0.000000 23 O 2.268196 4.481727 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): 1.0678307 0.6871632 0.5817981 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 772.0837081553 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= -0.000592 -0.000049 0.000140 Rot= 1.000000 -0.000010 -0.000081 -0.000014 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) = -605.648401661 A.U. after 11 cycles NFock= 11 Conv=0.63D-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= 1.13D-01 7.21D-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= 1.15D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-06 2.84D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.25D-09 2.97D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.26D-11 2.03D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D-13 1.15D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000082161 0.000004555 0.000160702 2 6 0.000069650 -0.000013676 0.000239462 3 6 -0.000202804 -0.000013926 0.000098178 4 6 -0.000332937 0.000015523 0.000018286 5 1 -0.000001819 0.000001057 0.000015955 6 1 -0.000061240 0.000014951 0.000011386 7 6 -0.000555705 0.000019270 -0.000296948 8 1 -0.000097002 -0.000030706 0.000012104 9 6 -0.000516176 -0.000039095 -0.000263502 10 1 -0.000087782 0.000019728 0.000009148 11 1 -0.000031112 0.000007021 0.000002163 12 1 0.000020400 -0.000009498 0.000026506 13 6 0.000280063 -0.000052090 0.000323857 14 1 0.000116674 0.000008465 0.000053505 15 1 0.000018620 0.000045325 -0.000068367 16 6 -0.000132567 -0.000033425 0.000173734 17 1 0.000020545 -0.000042143 -0.000021448 18 1 -0.000059638 -0.000003631 -0.000005406 19 6 0.000137707 -0.000011415 -0.000089624 20 6 0.000076442 0.000026578 -0.000140310 21 8 0.000637373 0.000036514 -0.000086335 22 8 0.000457097 0.000054413 -0.000032588 23 8 0.000326371 -0.000003795 -0.000140457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637373 RMS 0.000174031 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 = 0.000000062 at pt 21 Maximum DWI gradient std dev = 0.062153969 at pt 52 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 = 0.28020 NET REACTION COORDINATE UP TO THIS POINT = 13.74472 # 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 2.384481 0.740836 -0.523100 2 6 0 1.924458 1.425166 0.507757 3 6 0 1.897986 -1.426197 0.482611 4 6 0 2.356157 -0.732356 -0.542657 5 1 0 2.795803 1.245738 -1.376142 6 1 0 2.726594 -1.229424 -1.418834 7 6 0 -1.156090 0.656781 -1.739413 8 1 0 -0.910116 1.326564 -2.529338 9 6 0 -1.149301 -0.658814 -1.735047 10 1 0 -0.896656 -1.331118 -2.520675 11 1 0 1.885328 -2.500042 0.454697 12 1 0 1.947545 2.499197 0.505079 13 6 0 1.391355 -0.787793 1.761969 14 1 0 0.402636 -1.179496 1.975406 15 1 0 2.033067 -1.118407 2.573354 16 6 0 1.336140 0.775196 1.745736 17 1 0 0.306923 1.101988 1.847113 18 1 0 1.863090 1.160717 2.612448 19 6 0 -1.555130 -1.139872 -0.378166 20 6 0 -1.566056 1.142039 -0.385691 21 8 0 -1.791621 0.002232 0.381018 22 8 0 -1.677478 -2.239311 0.051056 23 8 0 -1.696125 2.242371 0.038844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320073 0.000000 3 C 2.438065 2.851596 0.000000 4 C 1.473594 2.438162 1.320042 0.000000 5 H 1.073217 2.083390 3.376430 2.191083 0.000000 6 H 2.191189 3.376688 2.083460 1.073306 2.476498 7 C 3.744613 3.889725 4.313185 3.962046 4.012019 8 H 3.901594 4.155536 4.953278 4.342188 3.882039 9 C 3.989417 4.338332 3.846146 3.703436 4.395449 10 H 4.364534 4.972643 4.103510 3.853811 4.645901 11 H 3.421773 3.925761 1.074283 2.083533 4.267530 12 H 2.083242 1.074283 3.925771 3.421645 2.414476 13 C 2.923105 2.598929 1.516901 2.499043 3.994429 14 H 3.722622 3.354728 2.127291 3.218202 4.779319 15 H 3.628816 3.278453 2.117590 3.156414 4.665777 16 C 2.499563 1.516961 2.599478 2.924020 3.478239 17 H 3.172473 2.124791 3.284062 3.643512 4.074870 18 H 3.206214 2.122128 3.351051 3.712349 4.097077 19 C 4.367906 4.412687 3.570284 3.935898 5.061394 20 C 3.973233 3.614152 4.398791 4.349914 4.474099 21 O 4.336218 3.981211 3.957768 4.312407 5.067384 22 O 5.070547 5.158576 3.692064 4.346679 5.847453 23 O 4.384259 3.741166 5.154895 5.060448 4.813821 6 7 8 9 10 6 H 0.000000 7 C 4.328485 0.000000 8 H 4.581698 1.064469 0.000000 9 C 3.930413 1.315620 2.151704 0.000000 10 H 3.788448 2.151609 2.657730 1.064441 0.000000 11 H 2.415019 4.902028 5.600169 4.170621 4.237766 12 H 4.267432 4.250270 4.330010 4.957988 5.649423 13 C 3.477845 4.564641 5.308728 4.324429 4.885820 14 H 4.113896 4.427349 5.319434 4.055500 4.682509 15 H 4.053501 5.649954 6.377906 5.375966 5.880277 16 C 3.995794 4.286199 4.860652 4.511059 5.255873 17 H 4.685798 3.898946 4.548070 4.248868 5.142585 18 H 4.765464 5.320535 5.844326 5.593380 6.338328 19 C 4.407286 2.289146 3.335700 1.495741 2.249557 20 C 5.011793 1.495363 2.249340 2.288562 3.335080 21 O 5.017042 2.308367 3.316787 2.308091 3.316415 22 O 4.751453 3.444558 4.467969 2.442767 2.836953 23 O 5.808496 2.442934 2.837617 3.444209 4.467674 11 12 13 14 15 11 H 0.000000 12 H 4.999880 0.000000 13 C 2.210151 3.562783 0.000000 14 H 2.500955 4.252222 1.084690 0.000000 15 H 2.533663 4.167990 1.086023 1.737694 0.000000 16 C 3.563085 2.210254 1.564048 2.178303 2.180916 17 H 4.171907 2.538679 2.180485 2.287092 2.904679 18 H 4.249416 2.497933 2.177737 2.831139 2.285788 19 C 3.792160 5.127541 3.658677 3.061653 4.646192 20 C 5.087539 3.870496 4.133155 3.852278 5.178731 21 O 4.448231 4.497954 3.558441 2.958600 4.548671 22 O 3.595066 5.983343 3.801561 3.025426 4.624561 23 O 5.957367 3.682345 4.656563 4.456932 5.623651 16 17 18 19 20 16 C 0.000000 17 H 1.084601 0.000000 18 H 1.085123 1.735179 0.000000 19 C 4.066681 3.666748 5.091239 0.000000 20 C 3.619433 2.914629 4.555022 2.281949 0.000000 21 O 3.498974 2.786177 4.436021 1.391650 1.392078 22 O 4.587057 4.281115 5.536835 1.186578 3.411259 23 O 3.776336 2.929592 4.523431 3.410769 1.186540 21 22 23 21 O 0.000000 22 O 2.268572 0.000000 23 O 2.268132 4.481737 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): 1.0676013 0.6873546 0.5820435 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 772.0842472885 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= -0.000570 -0.000059 0.000131 Rot= 1.000000 -0.000012 -0.000078 -0.000017 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) = -605.648523722 A.U. after 11 cycles NFock= 11 Conv=0.68D-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= 1.13D-01 7.27D-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= 1.13D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-06 2.84D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 9.09D-09 2.98D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.29D-11 2.04D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-13 1.16D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.000046604 0.000000355 0.000174885 2 6 0.000100752 -0.000012726 0.000270219 3 6 -0.000266868 -0.000020429 0.000083535 4 6 -0.000385377 0.000028222 -0.000013596 5 1 0.000005335 -0.000000888 0.000021023 6 1 -0.000073847 0.000021609 0.000013974 7 6 -0.000535063 0.000010871 -0.000285825 8 1 -0.000092310 -0.000028839 0.000008664 9 6 -0.000484043 -0.000039127 -0.000243155 10 1 -0.000080868 0.000015319 0.000005788 11 1 -0.000041589 0.000013192 -0.000001492 12 1 0.000028098 -0.000015624 0.000030897 13 6 0.000335406 -0.000069052 0.000365367 14 1 0.000171788 0.000021083 0.000057323 15 1 0.000005371 0.000068801 -0.000111688 16 6 -0.000212331 -0.000039449 0.000165899 17 1 0.000045687 -0.000063338 -0.000037627 18 1 -0.000093332 -0.000014171 -0.000029318 19 6 0.000149365 -0.000009017 -0.000078089 20 6 0.000070936 0.000027174 -0.000143408 21 8 0.000617005 0.000044729 -0.000083172 22 8 0.000474280 0.000057189 -0.000015540 23 8 0.000308210 0.000004114 -0.000154664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617005 RMS 0.000179310 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 = 0.000000094 at pt 9 Maximum DWI gradient std dev = 0.087878757 at pt 53 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 = 0.28011 NET REACTION COORDINATE UP TO THIS POINT = 14.02483 # OF POINTS ALONG THE PATH = 74 # 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 -605.603591 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04493 -14.02483 2 -0.04481 -13.74472 3 -0.04469 -13.46452 4 -0.04457 -13.18421 5 -0.04445 -12.90384 6 -0.04433 -12.62342 7 -0.04420 -12.34299 8 -0.04406 -12.06254 9 -0.04392 -11.78209 10 -0.04376 -11.50162 11 -0.04359 -11.22115 12 -0.04341 -10.94066 13 -0.04321 -10.66016 14 -0.04299 -10.37964 15 -0.04276 -10.09912 16 -0.04250 -9.81859 17 -0.04222 -9.53806 18 -0.04191 -9.25751 19 -0.04157 -8.97697 20 -0.04120 -8.69642 21 -0.04080 -8.41587 22 -0.04036 -8.13532 23 -0.03989 -7.85477 24 -0.03937 -7.57422 25 -0.03881 -7.29366 26 -0.03820 -7.01311 27 -0.03754 -6.73256 28 -0.03682 -6.45201 29 -0.03604 -6.17146 30 -0.03520 -5.89091 31 -0.03429 -5.61036 32 -0.03330 -5.32982 33 -0.03223 -5.04928 34 -0.03108 -4.76874 35 -0.02983 -4.48820 36 -0.02849 -4.20766 37 -0.02704 -3.92712 38 -0.02548 -3.64659 39 -0.02380 -3.36605 40 -0.02199 -3.08552 41 -0.02006 -2.80498 42 -0.01799 -2.52446 43 -0.01581 -2.24393 44 -0.01351 -1.96341 45 -0.01112 -1.68291 46 -0.00868 -1.40241 47 -0.00626 -1.12192 48 -0.00397 -0.84143 49 -0.00199 -0.56096 50 -0.00055 -0.28050 51 0.00000 0.00000 52 -0.00069 0.28054 53 -0.00294 0.56104 54 -0.00690 0.84157 55 -0.01250 1.12210 56 -0.01950 1.40262 57 -0.02759 1.68315 58 -0.03643 1.96367 59 -0.04573 2.24419 60 -0.05521 2.52471 61 -0.06463 2.80523 62 -0.07377 3.08574 63 -0.08240 3.36625 64 -0.09033 3.64676 65 -0.09735 3.92724 66 -0.10325 4.20766 67 -0.10785 4.48794 68 -0.11106 4.76774 69 -0.11291 5.04549 70 -0.11380 5.31764 71 -0.11430 5.59376 72 -0.11464 5.87289 73 -0.11488 6.15295 74 -0.11504 6.43303 75 -0.11512 6.71242 -------------------------------------------------------------------------- Total number of points: 74 Total number of gradient calculations: 75 Total number of Hessian calculations: 75 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384481 0.740836 -0.523100 2 6 0 1.924458 1.425166 0.507757 3 6 0 1.897986 -1.426197 0.482611 4 6 0 2.356157 -0.732356 -0.542657 5 1 0 2.795803 1.245738 -1.376142 6 1 0 2.726594 -1.229424 -1.418834 7 6 0 -1.156090 0.656781 -1.739413 8 1 0 -0.910116 1.326564 -2.529338 9 6 0 -1.149301 -0.658814 -1.735047 10 1 0 -0.896656 -1.331118 -2.520675 11 1 0 1.885328 -2.500042 0.454697 12 1 0 1.947545 2.499197 0.505079 13 6 0 1.391355 -0.787793 1.761969 14 1 0 0.402636 -1.179496 1.975406 15 1 0 2.033067 -1.118407 2.573354 16 6 0 1.336140 0.775196 1.745736 17 1 0 0.306923 1.101988 1.847113 18 1 0 1.863090 1.160717 2.612448 19 6 0 -1.555130 -1.139872 -0.378166 20 6 0 -1.566056 1.142039 -0.385691 21 8 0 -1.791621 0.002232 0.381018 22 8 0 -1.677478 -2.239311 0.051056 23 8 0 -1.696125 2.242371 0.038844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320073 0.000000 3 C 2.438065 2.851596 0.000000 4 C 1.473594 2.438162 1.320042 0.000000 5 H 1.073217 2.083390 3.376430 2.191083 0.000000 6 H 2.191189 3.376688 2.083460 1.073306 2.476498 7 C 3.744613 3.889725 4.313185 3.962046 4.012019 8 H 3.901594 4.155536 4.953278 4.342188 3.882039 9 C 3.989417 4.338332 3.846146 3.703436 4.395449 10 H 4.364534 4.972643 4.103510 3.853811 4.645901 11 H 3.421773 3.925761 1.074283 2.083533 4.267530 12 H 2.083242 1.074283 3.925771 3.421645 2.414476 13 C 2.923105 2.598929 1.516901 2.499043 3.994429 14 H 3.722622 3.354728 2.127291 3.218202 4.779319 15 H 3.628816 3.278453 2.117590 3.156414 4.665777 16 C 2.499563 1.516961 2.599478 2.924020 3.478239 17 H 3.172473 2.124791 3.284062 3.643512 4.074870 18 H 3.206214 2.122128 3.351051 3.712349 4.097077 19 C 4.367906 4.412687 3.570284 3.935898 5.061394 20 C 3.973233 3.614152 4.398791 4.349914 4.474099 21 O 4.336218 3.981211 3.957768 4.312407 5.067384 22 O 5.070547 5.158576 3.692064 4.346679 5.847453 23 O 4.384259 3.741166 5.154895 5.060448 4.813821 6 7 8 9 10 6 H 0.000000 7 C 4.328485 0.000000 8 H 4.581698 1.064469 0.000000 9 C 3.930413 1.315620 2.151704 0.000000 10 H 3.788448 2.151609 2.657730 1.064441 0.000000 11 H 2.415019 4.902028 5.600169 4.170621 4.237766 12 H 4.267432 4.250270 4.330010 4.957988 5.649423 13 C 3.477845 4.564641 5.308728 4.324429 4.885820 14 H 4.113896 4.427349 5.319434 4.055500 4.682509 15 H 4.053501 5.649954 6.377906 5.375966 5.880277 16 C 3.995794 4.286199 4.860652 4.511059 5.255873 17 H 4.685798 3.898946 4.548070 4.248868 5.142585 18 H 4.765464 5.320535 5.844326 5.593380 6.338328 19 C 4.407286 2.289146 3.335700 1.495741 2.249557 20 C 5.011793 1.495363 2.249340 2.288562 3.335080 21 O 5.017042 2.308367 3.316787 2.308091 3.316415 22 O 4.751453 3.444558 4.467969 2.442767 2.836953 23 O 5.808496 2.442934 2.837617 3.444209 4.467674 11 12 13 14 15 11 H 0.000000 12 H 4.999880 0.000000 13 C 2.210151 3.562783 0.000000 14 H 2.500955 4.252222 1.084690 0.000000 15 H 2.533663 4.167990 1.086023 1.737694 0.000000 16 C 3.563085 2.210254 1.564048 2.178303 2.180916 17 H 4.171907 2.538679 2.180485 2.287092 2.904679 18 H 4.249416 2.497933 2.177737 2.831139 2.285788 19 C 3.792160 5.127541 3.658677 3.061653 4.646192 20 C 5.087539 3.870496 4.133155 3.852278 5.178731 21 O 4.448231 4.497954 3.558441 2.958600 4.548671 22 O 3.595066 5.983343 3.801561 3.025426 4.624561 23 O 5.957367 3.682345 4.656563 4.456932 5.623651 16 17 18 19 20 16 C 0.000000 17 H 1.084601 0.000000 18 H 1.085123 1.735179 0.000000 19 C 4.066681 3.666748 5.091239 0.000000 20 C 3.619433 2.914629 4.555022 2.281949 0.000000 21 O 3.498974 2.786177 4.436021 1.391650 1.392078 22 O 4.587057 4.281115 5.536835 1.186578 3.411259 23 O 3.776336 2.929592 4.523431 3.410769 1.186540 21 22 23 21 O 0.000000 22 O 2.268572 0.000000 23 O 2.268132 4.481737 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): 1.0676013 0.6873546 0.5820435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.54444 -20.50165 -20.50116 -11.37641 -11.37552 Alpha occ. eigenvalues -- -11.25204 -11.25183 -11.17503 -11.17483 -11.17062 Alpha occ. eigenvalues -- -11.17004 -11.16930 -11.16878 -1.52868 -1.46707 Alpha occ. eigenvalues -- -1.41519 -1.15926 -1.13058 -1.02001 -1.00797 Alpha occ. eigenvalues -- -0.95579 -0.85955 -0.85631 -0.82715 -0.80666 Alpha occ. eigenvalues -- -0.73006 -0.70019 -0.69563 -0.68134 -0.66812 Alpha occ. eigenvalues -- -0.65900 -0.63892 -0.62178 -0.60150 -0.59586 Alpha occ. eigenvalues -- -0.58809 -0.58029 -0.53549 -0.51255 -0.49564 Alpha occ. eigenvalues -- -0.49515 -0.47229 -0.46174 -0.45324 -0.44739 Alpha occ. eigenvalues -- -0.42756 -0.30523 Alpha virt. eigenvalues -- 0.03288 0.12897 0.21785 0.25197 0.25594 Alpha virt. eigenvalues -- 0.26706 0.28522 0.29671 0.30437 0.30763 Alpha virt. eigenvalues -- 0.32441 0.34721 0.35241 0.36176 0.37519 Alpha virt. eigenvalues -- 0.38511 0.41970 0.42322 0.42952 0.44528 Alpha virt. eigenvalues -- 0.45929 0.54268 0.55089 0.55369 0.65766 Alpha virt. eigenvalues -- 0.69033 0.70630 0.79069 0.81592 0.86735 Alpha virt. eigenvalues -- 0.88055 0.92319 0.92624 0.93947 0.95732 Alpha virt. eigenvalues -- 0.97186 0.97728 1.00811 1.03125 1.03564 Alpha virt. eigenvalues -- 1.06645 1.07564 1.08643 1.09527 1.09886 Alpha virt. eigenvalues -- 1.12288 1.13435 1.13889 1.18162 1.18690 Alpha virt. eigenvalues -- 1.21541 1.25401 1.26108 1.28024 1.31813 Alpha virt. eigenvalues -- 1.32122 1.32592 1.34900 1.36572 1.38803 Alpha virt. eigenvalues -- 1.42171 1.43326 1.44799 1.46017 1.48652 Alpha virt. eigenvalues -- 1.54244 1.57302 1.63047 1.70334 1.74134 Alpha virt. eigenvalues -- 1.75874 1.76420 1.79520 1.84683 1.87898 Alpha virt. eigenvalues -- 1.88061 1.91939 1.94425 1.96676 2.00376 Alpha virt. eigenvalues -- 2.05685 2.10594 2.21352 2.21411 2.32851 Alpha virt. eigenvalues -- 2.51376 2.88622 3.51403 3.76634 3.94054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230734 0.547164 -0.098715 0.334565 0.402107 -0.032585 2 C 0.547164 5.271049 -0.007485 -0.098754 -0.037328 0.002024 3 C -0.098715 -0.007485 5.273268 0.546443 0.002022 -0.037445 4 C 0.334565 -0.098754 0.546443 5.231409 -0.032599 0.402103 5 H 0.402107 -0.037328 0.002022 -0.032599 0.440074 -0.000659 6 H -0.032585 0.002024 -0.037445 0.402103 -0.000659 0.440717 7 C 0.000944 0.000691 -0.000348 -0.000687 0.000012 0.000000 8 H 0.000087 0.000044 -0.000002 -0.000011 0.000009 0.000000 9 C -0.000622 -0.000317 0.000696 0.000997 0.000000 0.000024 10 H -0.000012 -0.000002 0.000051 0.000102 0.000000 0.000014 11 H 0.002678 -0.000163 0.402972 -0.042047 -0.000034 -0.002058 12 H -0.042047 0.402987 -0.000164 0.002688 -0.002067 -0.000034 13 C 0.002358 -0.059713 0.274786 -0.087225 0.000082 0.002165 14 H -0.000237 0.003110 -0.049160 0.002089 -0.000001 -0.000040 15 H -0.000046 0.003094 -0.052010 0.001288 -0.000001 -0.000048 16 C -0.086977 0.274391 -0.059413 0.002336 0.002159 0.000081 17 H 0.001329 -0.050898 0.002967 -0.000024 -0.000044 -0.000001 18 H 0.002105 -0.049861 0.003224 -0.000275 -0.000042 -0.000001 19 C -0.000021 0.000019 0.001022 0.000258 0.000000 0.000003 20 C 0.000217 0.000973 0.000027 -0.000009 0.000002 0.000000 21 O 0.000010 -0.000104 -0.000108 -0.000004 0.000000 0.000000 22 O 0.000000 0.000001 -0.000043 -0.000031 0.000000 0.000000 23 O -0.000028 -0.000035 0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000944 0.000087 -0.000622 -0.000012 0.002678 -0.042047 2 C 0.000691 0.000044 -0.000317 -0.000002 -0.000163 0.402987 3 C -0.000348 -0.000002 0.000696 0.000051 0.402972 -0.000164 4 C -0.000687 -0.000011 0.000997 0.000102 -0.042047 0.002688 5 H 0.000012 0.000009 0.000000 0.000000 -0.000034 -0.002067 6 H 0.000000 0.000000 0.000024 0.000014 -0.002058 -0.000034 7 C 5.822306 0.380459 0.195212 -0.021781 0.000001 -0.000002 8 H 0.380459 0.350096 -0.021749 0.000114 0.000000 0.000001 9 C 0.195212 -0.021749 5.822732 0.380394 -0.000005 0.000000 10 H -0.021781 0.000114 0.380394 0.350233 0.000002 0.000000 11 H 0.000001 0.000000 -0.000005 0.000002 0.441363 0.000002 12 H -0.000002 0.000001 0.000000 0.000000 0.000002 0.441904 13 C 0.000032 0.000000 -0.000093 0.000001 -0.035188 0.001976 14 H -0.000026 0.000000 0.000104 -0.000001 -0.001046 -0.000027 15 H 0.000000 0.000000 0.000001 0.000000 -0.000708 -0.000034 16 C -0.000110 0.000002 0.000048 0.000000 0.001967 -0.035220 17 H 0.000142 -0.000002 -0.000038 0.000000 -0.000032 -0.000580 18 H 0.000001 0.000000 0.000000 0.000000 -0.000028 -0.001219 19 C -0.075430 0.002260 0.168759 -0.019104 0.000005 0.000000 20 C 0.169287 -0.019178 -0.075565 0.002260 0.000000 0.000002 21 O -0.101472 0.001086 -0.101721 0.001088 -0.000001 -0.000002 22 O 0.004490 -0.000002 -0.078594 -0.001713 0.000039 0.000000 23 O -0.078484 -0.001714 0.004481 -0.000002 0.000000 0.000029 13 14 15 16 17 18 1 C 0.002358 -0.000237 -0.000046 -0.086977 0.001329 0.002105 2 C -0.059713 0.003110 0.003094 0.274391 -0.050898 -0.049861 3 C 0.274786 -0.049160 -0.052010 -0.059413 0.002967 0.003224 4 C -0.087225 0.002089 0.001288 0.002336 -0.000024 -0.000275 5 H 0.000082 -0.000001 -0.000001 0.002159 -0.000044 -0.000042 6 H 0.002165 -0.000040 -0.000048 0.000081 -0.000001 -0.000001 7 C 0.000032 -0.000026 0.000000 -0.000110 0.000142 0.000001 8 H 0.000000 0.000000 0.000000 0.000002 -0.000002 0.000000 9 C -0.000093 0.000104 0.000001 0.000048 -0.000038 0.000000 10 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 11 H -0.035188 -0.001046 -0.000708 0.001967 -0.000032 -0.000028 12 H 0.001976 -0.000027 -0.000034 -0.035220 -0.000580 -0.001219 13 C 5.435026 0.385205 0.388230 0.245358 -0.040310 -0.040631 14 H 0.385205 0.479918 -0.026490 -0.039905 -0.004979 0.001801 15 H 0.388230 -0.026490 0.499919 -0.040981 0.002281 -0.005453 16 C 0.245358 -0.039905 -0.040981 5.441814 0.382075 0.389046 17 H -0.040310 -0.004979 0.002281 0.382075 0.479904 -0.026249 18 H -0.040631 0.001801 -0.005453 0.389046 -0.026249 0.497180 19 C -0.001035 0.001403 0.000013 0.000201 -0.000098 -0.000001 20 C 0.000177 -0.000055 -0.000001 -0.001235 0.001714 0.000013 21 O 0.000025 0.000920 0.000006 -0.000309 0.002203 0.000011 22 O -0.000450 0.001419 0.000000 0.000000 -0.000009 0.000000 23 O 0.000002 -0.000003 0.000000 -0.000523 0.001633 -0.000001 19 20 21 22 23 1 C -0.000021 0.000217 0.000010 0.000000 -0.000028 2 C 0.000019 0.000973 -0.000104 0.000001 -0.000035 3 C 0.001022 0.000027 -0.000108 -0.000043 0.000001 4 C 0.000258 -0.000009 -0.000004 -0.000031 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 0.000000 6 H 0.000003 0.000000 0.000000 0.000000 0.000000 7 C -0.075430 0.169287 -0.101472 0.004490 -0.078484 8 H 0.002260 -0.019178 0.001086 -0.000002 -0.001714 9 C 0.168759 -0.075565 -0.101721 -0.078594 0.004481 10 H -0.019104 0.002260 0.001088 -0.001713 -0.000002 11 H 0.000005 0.000000 -0.000001 0.000039 0.000000 12 H 0.000000 0.000002 -0.000002 0.000000 0.000029 13 C -0.001035 0.000177 0.000025 -0.000450 0.000002 14 H 0.001403 -0.000055 0.000920 0.001419 -0.000003 15 H 0.000013 -0.000001 0.000006 0.000000 0.000000 16 C 0.000201 -0.001235 -0.000309 0.000000 -0.000523 17 H -0.000098 0.001714 0.002203 -0.000009 0.001633 18 H -0.000001 0.000013 0.000011 0.000000 -0.000001 19 C 4.352428 -0.086464 0.192187 0.564675 -0.001406 20 C -0.086464 4.353475 0.190801 -0.001389 0.564140 21 O 0.192187 0.190801 8.616814 -0.043656 -0.043694 22 O 0.564675 -0.001389 -0.043656 8.110948 -0.000001 23 O -0.001406 0.564140 -0.043694 -0.000001 8.111640 Mulliken charges: 1 1 C -0.263009 2 C -0.200887 3 C -0.202585 4 C -0.262613 5 H 0.226308 6 H 0.225740 7 C -0.295237 8 H 0.308501 9 C -0.294743 10 H 0.308355 11 H 0.232280 12 H 0.231805 13 C -0.470780 14 H 0.246001 15 H 0.230938 16 C -0.474804 17 H 0.249016 18 H 0.230380 19 C 0.900326 20 C 0.900807 21 O -0.714082 22 O -0.555684 23 O -0.556035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036701 2 C 0.030918 3 C 0.029695 4 C -0.036873 7 C 0.013264 9 C 0.013612 13 C 0.006159 16 C 0.004593 19 C 0.900326 20 C 0.900807 21 O -0.714082 22 O -0.555684 23 O -0.556035 APT charges: 1 1 C -0.646152 2 C -0.555687 3 C -0.516993 4 C -0.629095 5 H 0.630229 6 H 0.616141 7 C -0.649036 8 H 0.702619 9 C -0.648405 10 H 0.700037 11 H 0.590092 12 H 0.600490 13 C -1.030443 14 H 0.312764 15 H 0.645799 16 C -0.951609 17 H 0.288472 18 H 0.643269 19 C 0.073307 20 C 0.067730 21 O -0.535709 22 O 0.144183 23 O 0.148000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015924 2 C 0.044803 3 C 0.073098 4 C -0.012955 7 C 0.053582 9 C 0.051632 13 C -0.071881 16 C -0.019868 19 C 0.073307 20 C 0.067730 21 O -0.535709 22 O 0.144183 23 O 0.148000 Electronic spatial extent (au): = 2195.0191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2753 Y= -0.0115 Z= -3.9998 Tot= 4.1982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7075 YY= -84.1206 ZZ= -66.7324 XY= 0.1338 XZ= 5.2993 YZ= 0.0646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8540 YY= -6.2671 ZZ= 11.1211 XY= 0.1338 XZ= 5.2993 YZ= 0.0646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.3864 YYY= -0.0405 ZZZ= -14.6728 XYY= 15.9628 XXY= 0.2079 XXZ= -13.9354 XZZ= -8.7277 YZZ= 0.0449 YYZ= -8.6930 XYZ= 0.0355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1517.8181 YYYY= -866.9126 ZZZZ= -598.0397 XXXY= 2.4823 XXXZ= -169.6852 YYYX= 2.2673 YYYZ= 1.1316 ZZZX= -142.0208 ZZZY= 0.7769 XXYY= -402.2749 XXZZ= -334.3123 YYZZ= -217.4393 XXYZ= -0.5120 YYXZ= -39.3962 ZZXY= 0.2137 N-N= 7.720842472885D+02 E-N=-2.961283091524D+03 KE= 6.042834100140D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.853 0.135 117.962 -15.556 0.057 81.905 This type of calculation cannot be archived. THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 2 hours 15 minutes 24.8 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 17:56:24 2014.